# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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. 
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data_gxi5
_database_code_depnum_ccdc_archive 'CCDC 1821075'
_audit_update_record             
;
2018-01-31 deposited with the CCDC.
2018-05-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            'TAR in manuscript'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H32 N4 O'
_chemical_formula_weight         608.71

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'

_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                   7.7635(16)
_cell_length_b                   18.657(4)
_cell_length_c                   21.765(5)
_cell_angle_alpha                97.536(17)
_cell_angle_beta                 90.005(17)
_cell_angle_gamma                100.929(17)
_cell_volume                     3067.7(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4151
_cell_measurement_theta_min      3.29
_cell_measurement_theta_max      30.10

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_F_000             1280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.022
_exptl_absorpt_coefficient_mu    0.625
_shelx_estimated_absorpt_T_min   0.894
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.583
_exptl_absorpt_correction_T_max  1.969
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   'X-Area LANA 1.70.0.0 (STOE, 2017)'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Genix3D Cu HF'
_diffrn_measurement_device_type  'STOE Stadivari'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            31146
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_av_R_equivalents  0.1020
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.385
_diffrn_reflns_theta_max         63.152
_diffrn_reflns_theta_full        63.152
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.956
_reflns_number_total             9492
_reflns_number_gt                5709
_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       'X-Area Pilatus3_SV 1.31.127.0 (STOE, 2016)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_reduction        'X-Area Integrate 1.71.0.0 (STOE, 2016)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1111P)²+12.3767P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9492
_refine_ls_number_parameters     892
_refine_ls_number_restraints     1664
_refine_ls_R_factor_all          0.1773
_refine_ls_R_factor_gt           0.1112
_refine_ls_wR_factor_ref         0.3154
_refine_ls_wR_factor_gt          0.2634
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.002
_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
O1 O 1.1609(7) 0.9677(5) 0.2299(3) 0.113(3) Uani 1 1 d D . . . .
C2 C 1.2313(9) 0.9789(5) 0.2898(4) 0.072(2) Uani 1 1 d D . . . .
H2A H 1.236505 0.931062 0.304028 0.087 Uiso 1 1 calc R U . . .
H2B H 1.157278 1.004856 0.318505 0.087 Uiso 1 1 calc R U . . .
C3 C 1.4108(10) 1.0241(6) 0.2892(4) 0.075(2) Uani 1 1 d D . . . .
H3A H 1.497109 1.002370 0.310531 0.090 Uiso 1 1 calc R U . . .
H3B H 1.414399 1.075230 0.308991 0.090 Uiso 1 1 calc R U . . .
C4 C 1.4453(10) 1.0212(6) 0.2200(4) 0.078(3) Uani 1 1 d D . . . .
H4A H 1.452648 1.070599 0.207008 0.094 Uiso 1 1 calc R U . . .
H4B H 1.556980 1.004463 0.210338 0.094 Uiso 1 1 calc R U . . .
C5 C 1.2982(9) 0.9693(5) 0.1881(4) 0.066(2) Uani 1 1 d D . . . .
H5A H 1.265872 0.986121 0.149168 0.079 Uiso 1 1 calc R U . . .
H5B H 1.327882 0.919788 0.178197 0.079 Uiso 1 1 calc R U . . .
O6 O 0.0206(14) 0.5012(5) 0.5743(4) 0.064(3) Uani 0.5 1 d D . P A -1
C7 C 0.040(3) 0.5656(8) 0.5459(7) 0.053(4) Uani 0.5 1 d D . P A -1
H7A H 0.141933 0.602212 0.564350 0.063 Uiso 0.5 1 calc R U P A -1
H7B H -0.066606 0.587576 0.551629 0.063 Uiso 0.5 1 calc R U P A -1
C8 C 0.066(6) 0.5439(14) 0.4788(8) 0.081(9) Uani 0.5 1 d D . P A -1
H8A H 0.192361 0.547742 0.469635 0.097 Uiso 0.5 1 calc R U P A -1
H8B H 0.013643 0.574124 0.452732 0.097 Uiso 0.5 1 calc R U P A -1
C9 C -0.031(4) 0.4638(11) 0.4696(8) 0.079(7) Uani 0.5 1 d D . P A -1
H9A H -0.136325 0.458008 0.442635 0.095 Uiso 0.5 1 calc R U P A -1
H9B H 0.046517 0.431052 0.450266 0.095 Uiso 0.5 1 calc R U P A -1
C10 C -0.081(4) 0.4454(11) 0.5326(8) 0.057(5) Uani 0.5 1 d D . P A -1
H10A H -0.207495 0.444413 0.538830 0.068 Uiso 0.5 1 calc R U P A -1
H10B H -0.055111 0.396663 0.538315 0.068 Uiso 0.5 1 calc R U P A -1
O11 O 0.4717(16) 0.5029(6) 0.0733(4) 0.071(3) Uani 0.5 1 d D . P B -1
C12 C 0.532(3) 0.5684(8) 0.0471(6) 0.054(4) Uani 0.5 1 d D . P B -1
H12A H 0.660655 0.584527 0.053882 0.065 Uiso 0.5 1 calc R U P B -1
H12B H 0.473546 0.608345 0.065811 0.065 Uiso 0.5 1 calc R U P B -1
C13 C 0.487(7) 0.5497(13) -0.0207(7) 0.079(9) Uani 0.5 1 d D . P B -1
H13A H 0.571348 0.579964 -0.045676 0.094 Uiso 0.5 1 calc R U P B -1
H13B H 0.366762 0.555992 -0.029979 0.094 Uiso 0.5 1 calc R U P B -1
C14 C 0.504(3) 0.4687(10) -0.0316(7) 0.071(6) Uani 0.5 1 d D . P B -1
H14A H 0.401125 0.438745 -0.055784 0.085 Uiso 0.5 1 calc R U P B -1
H14B H 0.611469 0.462852 -0.054675 0.085 Uiso 0.5 1 calc R U P B -1
C15 C 0.513(5) 0.4452(11) 0.0311(8) 0.058(6) Uani 0.5 1 d D . P B -1
H15A H 0.427720 0.399018 0.033546 0.070 Uiso 0.5 1 calc R U P B -1
H15B H 0.632124 0.437018 0.040154 0.070 Uiso 0.5 1 calc R U P B -1
C1_1 C 0.4621(8) 0.6680(3) 0.6185(2) 0.0374(14) Uani 1 1 d D . . . .
C2_1 C 0.3776(8) 0.7240(3) 0.6498(2) 0.0382(14) Uani 1 1 d D . . . .
C3_1 C 0.3826(7) 0.7410(3) 0.7163(2) 0.0374(14) Uani 1 1 d D . . . .
C4_1 C 0.1799(8) 0.8138(3) 0.6459(2) 0.0379(14) Uani 1 1 d D . . . .
C5_1 C 0.2854(8) 0.7666(3) 0.6133(2) 0.0389(14) Uani 1 1 d D . . . .
C6_1 C 0.3087(8) 0.7585(4) 0.5475(2) 0.0406(14) Uani 1 1 d D . . . .
C11_1 C 0.5114(8) 0.6071(3) 0.6499(3) 0.0426(14) Uani 1 1 d D . . . .
C12_1 C 0.6822(8) 0.5994(4) 0.6579(3) 0.0456(15) Uani 1 1 d D . . . .
H12_1 H 0.776333 0.635981 0.647502 0.055 Uiso 1 1 calc R U . . .
C13_1 C 0.7156(9) 0.5374(4) 0.6815(3) 0.0519(17) Uani 1 1 d D . . . .
H13_1 H 0.834376 0.533426 0.687602 0.062 Uiso 1 1 calc R U . . .
N14_1 N 0.5912(8) 0.4837(3) 0.6959(2) 0.0537(14) Uani 1 1 d D . . . .
C15_1 C 0.4262(9) 0.4904(4) 0.6875(3) 0.0533(17) Uani 1 1 d D . . . .
H15_1 H 0.335244 0.452376 0.697713 0.064 Uiso 1 1 calc R U . . .
C16_1 C 0.3797(9) 0.5508(4) 0.6644(3) 0.0475(16) Uani 1 1 d D . . . .
H16_1 H 0.259712 0.553211 0.658641 0.057 Uiso 1 1 calc R U . . .
C21_1 C 0.5046(7) 0.7115(3) 0.7553(2) 0.0389(14) Uani 1 1 d D . . . .
C22_1 C 0.6810(7) 0.7415(4) 0.7580(3) 0.0413(15) Uani 1 1 d D . . . .
H22_1 H 0.725178 0.780435 0.734724 0.050 Uiso 1 1 calc R U . . .
C23_1 C 0.7937(9) 0.7153(4) 0.7944(3) 0.0510(17) Uani 1 1 d D . . . .
H23_1 H 0.914326 0.737932 0.796523 0.061 Uiso 1 1 calc R U . . .
N24_1 N 0.7407(7) 0.6588(3) 0.8274(2) 0.0499(14) Uani 1 1 d D . . . .
C25_1 C 0.5700(8) 0.6312(4) 0.8249(3) 0.0480(16) Uani 1 1 d D . . . .
H25_1 H 0.529222 0.592314 0.848523 0.058 Uiso 1 1 calc R U . . .
C26_1 C 0.4467(8) 0.6548(4) 0.7906(3) 0.0434(15) Uani 1 1 d D . . . .
H26_1 H 0.325898 0.632939 0.791002 0.052 Uiso 1 1 calc R U . . .
C31_1 C 0.2871(8) 0.7908(3) 0.7463(2) 0.0390(14) Uani 1 1 d D . . . .
C32_1 C 0.1800(7) 0.8259(4) 0.7114(2) 0.0388(14) Uani 1 1 d D . . . .
C33_1 C 0.0771(8) 0.8743(4) 0.7437(3) 0.0412(15) Uani 1 1 d D . . . .
H33_1 H 0.003725 0.896958 0.720528 0.049 Uiso 1 1 calc R U . . .
C34_1 C 0.0822(8) 0.8887(4) 0.8067(3) 0.0431(15) Uani 1 1 d D . . . .
H34_1 H 0.012124 0.920776 0.827030 0.052 Uiso 1 1 calc R U . . .
C35_1 C 0.1920(8) 0.8559(4) 0.8423(3) 0.0441(15) Uani 1 1 d D . . . .
H35_1 H 0.195931 0.866311 0.886244 0.053 Uiso 1 1 calc R U . . .
C36_1 C 0.2921(8) 0.8094(4) 0.8131(3) 0.0425(15) Uani 1 1 d D . . . .
H36_1 H 0.366933 0.788672 0.837349 0.051 Uiso 1 1 calc R U . . .
C41_1 C 0.0562(7) 0.8491(3) 0.6127(3) 0.0400(14) Uani 1 1 d D . . . .
C42_1 C 0.1028(8) 0.9200(4) 0.5973(3) 0.0449(15) Uani 1 1 d D . . . .
H42_1 H 0.218201 0.947541 0.606125 0.054 Uiso 1 1 calc R U . . .
C43_1 C -0.0209(8) 0.9501(4) 0.5689(3) 0.0508(17) Uani 1 1 d D . . . .
H43_1 H 0.014668 0.997871 0.557252 0.061 Uiso 1 1 calc R U . . .
N44_1 N -0.1877(8) 0.9160(3) 0.5569(3) 0.0552(15) Uani 1 1 d D . . . .
C45_1 C -0.2322(9) 0.8485(4) 0.5737(3) 0.0590(19) Uani 1 1 d D . . . .
H45_1 H -0.349522 0.822756 0.565711 0.071 Uiso 1 1 calc R U . . .
C46_1 C -0.1162(8) 0.8140(4) 0.6021(3) 0.0495(17) Uani 1 1 d D . . . .
H46_1 H -0.155471 0.766579 0.614202 0.059 Uiso 1 1 calc R U . . .
C51_1 C 0.2389(8) 0.8043(4) 0.5055(3) 0.0457(15) Uani 1 1 d D . . . .
C52_1 C 0.3406(9) 0.8697(4) 0.4915(3) 0.0535(17) Uani 1 1 d D . . . .
H52_1 H 0.452713 0.888203 0.510912 0.064 Uiso 1 1 calc R U . . .
C53_1 C 0.2754(10) 0.9076(4) 0.4486(3) 0.0600(19) Uani 1 1 d D . . . .
H53_1 H 0.346045 0.951860 0.438922 0.072 Uiso 1 1 calc R U . . .
N54_1 N 0.1180(9) 0.8846(4) 0.4204(2) 0.0605(16) Uani 1 1 d D . . . .
C55_1 C 0.0217(11) 0.8214(4) 0.4331(3) 0.0610(19) Uani 1 1 d D . . . .
H55_1 H -0.089789 0.804301 0.412872 0.073 Uiso 1 1 calc R U . . .
C56_1 C 0.0774(9) 0.7792(4) 0.4747(3) 0.0520(17) Uani 1 1 d D . . . .
H56_1 H 0.006073 0.733987 0.481936 0.062 Uiso 1 1 calc R U . . .
C61_1 C 0.4117(8) 0.7102(4) 0.5188(2) 0.0412(15) Uani 1 1 d D . . . .
C62_1 C 0.4820(8) 0.6620(3) 0.5542(2) 0.0399(14) Uani 1 1 d D . . . .
C63_1 C 0.5725(9) 0.6087(4) 0.5209(3) 0.0489(17) Uani 1 1 d D . . . .
H63_1 H 0.610235 0.573101 0.542477 0.059 Uiso 1 1 calc R U . . .
C64_1 C 0.6054(9) 0.6082(4) 0.4592(3) 0.0519(18) Uani 1 1 d D . . . .
H64_1 H 0.668085 0.573360 0.438615 0.062 Uiso 1 1 calc R U . . .
C65_1 C 0.5462(9) 0.6592(4) 0.4260(3) 0.0511(17) Uani 1 1 d D . . . .
H65_1 H 0.574039 0.659926 0.383547 0.061 Uiso 1 1 calc R U . . .
C66_1 C 0.4508(9) 0.7069(4) 0.4535(3) 0.0491(17) Uani 1 1 d D . . . .
H66_1 H 0.408041 0.739187 0.429592 0.059 Uiso 1 1 calc R U . . .
C1_2 C 0.4264(7) 0.7630(3) 0.0458(2) 0.0379(14) Uani 1 1 d D . . . .
C2_2 C 0.4554(7) 0.7716(3) 0.1120(2) 0.0367(14) Uani 1 1 d D . . . .
C3_2 C 0.6016(7) 0.8196(3) 0.1438(2) 0.0384(14) Uani 1 1 d D . . . .
C4_2 C 0.3325(7) 0.7473(3) 0.2142(2) 0.0372(14) Uani 1 1 d D . . . .
C5_2 C 0.3253(7) 0.7290(3) 0.1481(2) 0.0369(14) Uani 1 1 d D . . . .
C6_2 C 0.1950(7) 0.6708(3) 0.1171(2) 0.0404(14) Uani 1 1 d D . . . .
C11_2 C 0.5320(7) 0.8115(3) 0.0042(2) 0.0382(14) Uani 1 1 d D . . . .
C12_2 C 0.4850(8) 0.8767(4) -0.0069(3) 0.0424(15) Uani 1 1 d D . . . .
H12_2 H 0.391368 0.894078 0.014592 0.051 Uiso 1 1 calc R U . . .
C13_2 C 0.5776(8) 0.9159(4) -0.0501(3) 0.0492(17) Uani 1 1 d D . . . .
H13_2 H 0.543136 0.960250 -0.057660 0.059 Uiso 1 1 calc R U . . .
N14_2 N 0.7106(7) 0.8962(3) -0.0817(3) 0.0548(15) Uani 1 1 d D . . . .
C15_2 C 0.7534(9) 0.8328(4) -0.0718(3) 0.0530(17) Uani 1 1 d D . . . .
H15_2 H 0.847596 0.817092 -0.094256 0.064 Uiso 1 1 calc R U . . .
C16_2 C 0.6676(8) 0.7882(4) -0.0303(3) 0.0491(16) Uani 1 1 d D . . . .
H16_2 H 0.700723 0.742697 -0.025637 0.059 Uiso 1 1 calc R U . . .
C21_2 C 0.7585(7) 0.8539(3) 0.1110(3) 0.0405(14) Uani 1 1 d D . . . .
C22_2 C 0.7875(8) 0.9258(3) 0.0975(3) 0.0412(14) Uani 1 1 d D . . . .
H22_2 H 0.705010 0.956419 0.109362 0.049 Uiso 1 1 calc R U . . .
C23_2 C 0.9358(8) 0.9526(4) 0.0671(3) 0.0465(16) Uani 1 1 d D . . . .
H23_2 H 0.950917 1.001804 0.058026 0.056 Uiso 1 1 calc R U . . .
N24_2 N 1.0599(7) 0.9145(3) 0.0494(3) 0.0521(14) Uani 1 1 d D . . . .
C25_2 C 1.0345(9) 0.8464(4) 0.0653(4) 0.0582(19) Uani 1 1 d D . . . .
H25_2 H 1.122224 0.817915 0.054848 0.070 Uiso 1 1 calc R U . . .
C26_2 C 0.8905(8) 0.8149(4) 0.0954(3) 0.0472(16) Uani 1 1 d D . . . .
H26_2 H 0.881361 0.766367 0.105651 0.057 Uiso 1 1 calc R U . . .
C31_2 C 0.6118(7) 0.8327(4) 0.2092(2) 0.0385(14) Uani 1 1 d D . . . .
C32_2 C 0.4706(7) 0.7991(4) 0.2442(2) 0.0398(15) Uani 1 1 d D . . . .
C33_2 C 0.4793(8) 0.8192(4) 0.3110(3) 0.0462(17) Uani 1 1 d D . . . .
H33_2 H 0.383596 0.800050 0.335025 0.055 Uiso 1 1 calc R U . . .
C34_2 C 0.6212(8) 0.8646(4) 0.3395(3) 0.0457(16) Uani 1 1 d D . . . .
H34_2 H 0.624142 0.876313 0.383345 0.055 Uiso 1 1 calc R U . . .
C35_2 C 0.7653(8) 0.8952(4) 0.3053(3) 0.0456(16) Uani 1 1 d D . . . .
H35_2 H 0.865691 0.925681 0.326237 0.055 Uiso 1 1 calc R U . . .
C36_2 C 0.7599(8) 0.8808(4) 0.2422(3) 0.0421(15) Uani 1 1 d D . . . .
H36_2 H 0.855491 0.902939 0.219482 0.051 Uiso 1 1 calc R U . . .
C41_2 C 0.1821(7) 0.7192(4) 0.2532(2) 0.0383(14) Uani 1 1 d D . . . .
C42_2 C 0.0338(7) 0.7492(4) 0.2561(3) 0.0422(15) Uani 1 1 d D . . . .
H42_2 H 0.026320 0.789177 0.233906 0.051 Uiso 1 1 calc R U . . .
C43_2 C -0.1042(8) 0.7213(4) 0.2910(3) 0.0473(16) Uani 1 1 d D . . . .
H43_2 H -0.206542 0.742268 0.291367 0.057 Uiso 1 1 calc R U . . .
N44_2 N -0.1028(7) 0.6657(3) 0.3249(2) 0.0517(14) Uani 1 1 d D . . . .
C45_2 C 0.0435(8) 0.6401(4) 0.3231(3) 0.0468(16) Uani 1 1 d D . . . .
H45_2 H 0.048465 0.601524 0.347066 0.056 Uiso 1 1 calc R U . . .
C46_2 C 0.1906(8) 0.6629(4) 0.2902(3) 0.0428(15) Uani 1 1 d D . . . .
H46_2 H 0.292496 0.641936 0.292286 0.051 Uiso 1 1 calc R U . . .
C51_2 C 0.0897(8) 0.6107(3) 0.1483(2) 0.0395(14) Uani 1 1 d D . . . .
C52_2 C -0.0880(8) 0.6037(4) 0.1575(3) 0.0432(15) Uani 1 1 d D . . . .
H52_2 H -0.148744 0.640236 0.146883 0.052 Uiso 1 1 calc R U . . .
C53_2 C -0.1766(9) 0.5433(4) 0.1822(3) 0.0495(16) Uani 1 1 d D . . . .
H53_2 H -0.298492 0.540118 0.189081 0.059 Uiso 1 1 calc R U . . .
N54_2 N -0.1018(8) 0.4889(3) 0.1969(2) 0.0516(14) Uani 1 1 d D . . . .
C55_2 C 0.0696(9) 0.4956(4) 0.1882(3) 0.0482(16) Uani 1 1 d D . . . .
H55_2 H 0.125815 0.457563 0.198500 0.058 Uiso 1 1 calc R U . . .
C56_2 C 0.1716(9) 0.5554(3) 0.1647(3) 0.0460(15) Uani 1 1 d D . . . .
H56_2 H 0.294249 0.558389 0.159996 0.055 Uiso 1 1 calc R U . . .
C61_2 C 0.1732(8) 0.6631(4) 0.0520(2) 0.0406(15) Uani 1 1 d D . . . .
C62_2 C 0.2835(7) 0.7122(3) 0.0172(2) 0.0365(14) Uani 1 1 d D . . . .
C63_2 C 0.2439(8) 0.7071(4) -0.0483(3) 0.0441(16) Uani 1 1 d D . . . .
H63_2 H 0.314377 0.739808 -0.072321 0.053 Uiso 1 1 calc R U . . .
C64_2 C 0.1093(8) 0.6570(4) -0.0760(3) 0.0470(17) Uani 1 1 d D . . . .
H64_2 H 0.083337 0.655948 -0.118793 0.056 Uiso 1 1 calc R U . . .
C65_2 C 0.0062(9) 0.6059(4) -0.0417(3) 0.0511(18) Uani 1 1 d D . . . .
H65_2 H -0.086934 0.570069 -0.061905 0.061 Uiso 1 1 calc R U . . .
C66_2 C 0.0392(8) 0.6075(4) 0.0195(3) 0.0488(17) Uani 1 1 d D . . . .
H66_2 H -0.027558 0.571305 0.041286 0.059 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
O1 C2 1.389(9) . ?
O1 C5 1.400(8) . ?
C2 C3 1.486(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.525(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.459(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
O6 C10 1.403(15) . ?
O6 C7 1.405(14) . ?
C7 C8 1.489(15) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.528(19) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.490(14) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
O11 C15 1.405(15) . ?
O11 C12 1.417(13) . ?
C12 C13 1.495(15) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.529(19) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.493(14) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C1_1 C62_1 1.400(7) . ?
C1_1 C2_1 1.434(7) . ?
C1_1 C11_1 1.508(7) . ?
C2_1 C3_1 1.440(7) . ?
C2_1 C5_1 1.470(8) . ?
C3_1 C31_1 1.393(7) . ?
C3_1 C21_1 1.496(7) . ?
C4_1 C32_1 1.415(7) . ?
C4_1 C5_1 1.435(7) . ?
C4_1 C41_1 1.497(7) . ?
C5_1 C6_1 1.435(7) . ?
C6_1 C61_1 1.402(7) . ?
C6_1 C51_1 1.498(7) . ?
C11_1 C12_1 1.374(8) . ?
C11_1 C16_1 1.389(8) . ?
C12_1 C13_1 1.393(8) . ?
C12_1 H12_1 0.9500 . ?
C13_1 N14_1 1.323(8) . ?
C13_1 H13_1 0.9500 . ?
N14_1 C15_1 1.325(8) . ?
C15_1 C16_1 1.399(8) . ?
C15_1 H15_1 0.9500 . ?
C16_1 H16_1 0.9500 . ?
C21_1 C22_1 1.376(7) . ?
C21_1 C26_1 1.394(8) . ?
C22_1 C23_1 1.378(8) . ?
C22_1 H22_1 0.9500 . ?
C23_1 N24_1 1.352(8) . ?
C23_1 H23_1 0.9500 . ?
N24_1 C25_1 1.326(7) . ?
C25_1 C26_1 1.383(8) . ?
C25_1 H25_1 0.9500 . ?
C26_1 H26_1 0.9500 . ?
C31_1 C32_1 1.426(7) . ?
C31_1 C36_1 1.449(7) . ?
C32_1 C33_1 1.434(7) . ?
C33_1 C34_1 1.363(7) . ?
C33_1 H33_1 0.9500 . ?
C34_1 C35_1 1.422(8) . ?
C34_1 H34_1 0.9500 . ?
C35_1 C36_1 1.368(8) . ?
C35_1 H35_1 0.9500 . ?
C36_1 H36_1 0.9500 . ?
C41_1 C46_1 1.379(8) . ?
C41_1 C42_1 1.389(8) . ?
C42_1 C43_1 1.383(8) . ?
C42_1 H42_1 0.9500 . ?
C43_1 N44_1 1.339(8) . ?
C43_1 H43_1 0.9500 . ?
N44_1 C45_1 1.340(8) . ?
C45_1 C46_1 1.390(8) . ?
C45_1 H45_1 0.9500 . ?
C46_1 H46_1 0.9500 . ?
C51_1 C56_1 1.391(8) . ?
C51_1 C52_1 1.392(8) . ?
C52_1 C53_1 1.391(8) . ?
C52_1 H52_1 0.9500 . ?
C53_1 N54_1 1.337(8) . ?
C53_1 H53_1 0.9500 . ?
N54_1 C55_1 1.333(9) . ?
C55_1 C56_1 1.393(8) . ?
C55_1 H55_1 0.9500 . ?
C56_1 H56_1 0.9500 . ?
C61_1 C62_1 1.438(8) . ?
C61_1 C66_1 1.449(7) . ?
C62_1 C63_1 1.444(8) . ?
C63_1 C64_1 1.367(8) . ?
C63_1 H63_1 0.9500 . ?
C64_1 C65_1 1.409(8) . ?
C64_1 H64_1 0.9500 . ?
C65_1 C66_1 1.345(8) . ?
C65_1 H65_1 0.9500 . ?
C66_1 H66_1 0.9500 . ?
C1_2 C62_2 1.401(7) . ?
C1_2 C2_2 1.440(7) . ?
C1_2 C11_2 1.498(7) . ?
C2_2 C3_2 1.421(7) . ?
C2_2 C5_2 1.460(7) . ?
C3_2 C31_2 1.413(7) . ?
C3_2 C21_2 1.493(7) . ?
C4_2 C32_2 1.397(7) . ?
C4_2 C5_2 1.433(7) . ?
C4_2 C41_2 1.498(7) . ?
C5_2 C6_2 1.431(7) . ?
C6_2 C61_2 1.414(7) . ?
C6_2 C51_2 1.497(7) . ?
C11_2 C12_2 1.385(8) . ?
C11_2 C16_2 1.397(8) . ?
C12_2 C13_2 1.386(8) . ?
C12_2 H12_2 0.9500 . ?
C13_2 N14_2 1.324(8) . ?
C13_2 H13_2 0.9500 . ?
N14_2 C15_2 1.332(8) . ?
C15_2 C16_2 1.392(8) . ?
C15_2 H15_2 0.9500 . ?
C16_2 H16_2 0.9500 . ?
C21_2 C26_2 1.383(8) . ?
C21_2 C22_2 1.388(8) . ?
C22_2 C23_2 1.372(7) . ?
C22_2 H22_2 0.9500 . ?
C23_2 N24_2 1.331(8) . ?
C23_2 H23_2 0.9500 . ?
N24_2 C25_2 1.339(8) . ?
C25_2 C26_2 1.371(8) . ?
C25_2 H25_2 0.9500 . ?
C26_2 H26_2 0.9500 . ?
C31_2 C32_2 1.428(7) . ?
C31_2 C36_2 1.443(7) . ?
C32_2 C33_2 1.450(7) . ?
C33_2 C34_2 1.351(8) . ?
C33_2 H33_2 0.9500 . ?
C34_2 C35_2 1.415(8) . ?
C34_2 H34_2 0.9500 . ?
C35_2 C36_2 1.363(7) . ?
C35_2 H35_2 0.9500 . ?
C36_2 H36_2 0.9500 . ?
C41_2 C42_2 1.371(8) . ?
C41_2 C46_2 1.416(8) . ?
C42_2 C43_2 1.375(7) . ?
C42_2 H42_2 0.9500 . ?
C43_2 N44_2 1.351(8) . ?
C43_2 H43_2 0.9500 . ?
N44_2 C45_2 1.311(7) . ?
C45_2 C46_2 1.375(8) . ?
C45_2 H45_2 0.9500 . ?
C46_2 H46_2 0.9500 . ?
C51_2 C52_2 1.377(7) . ?
C51_2 C56_2 1.393(8) . ?
C52_2 C53_2 1.379(8) . ?
C52_2 H52_2 0.9500 . ?
C53_2 N54_2 1.334(8) . ?
C53_2 H53_2 0.9500 . ?
N54_2 C55_2 1.328(8) . ?
C55_2 C56_2 1.396(8) . ?
C55_2 H55_2 0.9500 . ?
C56_2 H56_2 0.9500 . ?
C61_2 C62_2 1.425(7) . ?
C61_2 C66_2 1.434(8) . ?
C62_2 C63_2 1.446(7) . ?
C63_2 C64_2 1.345(8) . ?
C63_2 H63_2 0.9500 . ?
C64_2 C65_2 1.416(8) . ?
C64_2 H64_2 0.9500 . ?
C65_2 C66_2 1.351(8) . ?
C65_2 H65_2 0.9500 . ?
C66_2 H66_2 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
C2 O1 C5 108.7(6) . . ?
O1 C2 C3 107.9(6) . . ?
O1 C2 H2A 110.1 . . ?
C3 C2 H2A 110.1 . . ?
O1 C2 H2B 110.1 . . ?
C3 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
C2 C3 C4 102.4(6) . . ?
C2 C3 H3A 111.3 . . ?
C4 C3 H3A 111.3 . . ?
C2 C3 H3B 111.3 . . ?
C4 C3 H3B 111.3 . . ?
H3A C3 H3B 109.2 . . ?
C5 C4 C3 106.5(6) . . ?
C5 C4 H4A 110.4 . . ?
C3 C4 H4A 110.4 . . ?
C5 C4 H4B 110.4 . . ?
C3 C4 H4B 110.4 . . ?
H4A C4 H4B 108.6 . . ?
O1 C5 C4 104.9(7) . . ?
O1 C5 H5A 110.8 . . ?
C4 C5 H5A 110.8 . . ?
O1 C5 H5B 110.8 . . ?
C4 C5 H5B 110.8 . . ?
H5A C5 H5B 108.9 . . ?
C10 O6 C7 105.9(13) . . ?
O6 C7 C8 106.9(15) . . ?
O6 C7 H7A 110.3 . . ?
C8 C7 H7A 110.3 . . ?
O6 C7 H7B 110.3 . . ?
C8 C7 H7B 110.3 . . ?
H7A C7 H7B 108.6 . . ?
C7 C8 C9 101.3(13) . . ?
C7 C8 H8A 111.5 . . ?
C9 C8 H8A 111.5 . . ?
C7 C8 H8B 111.5 . . ?
C9 C8 H8B 111.5 . . ?
H8A C8 H8B 109.3 . . ?
C10 C9 C8 106.1(12) . . ?
C10 C9 H9A 110.5 . . ?
C8 C9 H9A 110.5 . . ?
C10 C9 H9B 110.5 . . ?
C8 C9 H9B 110.5 . . ?
H9A C9 H9B 108.7 . . ?
O6 C10 C9 105.6(13) . . ?
O6 C10 H10A 110.6 . . ?
C9 C10 H10A 110.6 . . ?
O6 C10 H10B 110.6 . . ?
C9 C10 H10B 110.6 . . ?
H10A C10 H10B 108.8 . . ?
C15 O11 C12 106.0(13) . . ?
O11 C12 C13 105.8(15) . . ?
O11 C12 H12A 110.6 . . ?
C13 C12 H12A 110.6 . . ?
O11 C12 H12B 110.6 . . ?
C13 C12 H12B 110.6 . . ?
H12A C12 H12B 108.7 . . ?
C12 C13 C14 101.1(13) . . ?
C12 C13 H13A 111.6 . . ?
C14 C13 H13A 111.6 . . ?
C12 C13 H13B 111.6 . . ?
C14 C13 H13B 111.6 . . ?
H13A C13 H13B 109.4 . . ?
C15 C14 C13 106.1(11) . . ?
C15 C14 H14A 110.5 . . ?
C13 C14 H14A 110.5 . . ?
C15 C14 H14B 110.5 . . ?
C13 C14 H14B 110.5 . . ?
H14A C14 H14B 108.7 . . ?
O11 C15 C14 106.1(12) . . ?
O11 C15 H15A 110.5 . . ?
C14 C15 H15A 110.5 . . ?
O11 C15 H15B 110.5 . . ?
C14 C15 H15B 110.5 . . ?
H15A C15 H15B 108.7 . . ?
C62_1 C1_1 C2_1 120.3(5) . . ?
C62_1 C1_1 C11_1 116.1(5) . . ?
C2_1 C1_1 C11_1 123.1(5) . . ?
C1_1 C2_1 C3_1 122.1(5) . . ?
C1_1 C2_1 C5_1 119.5(5) . . ?
C3_1 C2_1 C5_1 118.4(5) . . ?
C31_1 C3_1 C2_1 121.4(5) . . ?
C31_1 C3_1 C21_1 117.4(5) . . ?
C2_1 C3_1 C21_1 120.9(5) . . ?
C32_1 C4_1 C5_1 121.4(5) . . ?
C32_1 C4_1 C41_1 116.5(5) . . ?
C5_1 C4_1 C41_1 122.0(5) . . ?
C6_1 C5_1 C4_1 124.7(5) . . ?
C6_1 C5_1 C2_1 117.4(5) . . ?
C4_1 C5_1 C2_1 117.8(5) . . ?
C61_1 C6_1 C5_1 121.4(5) . . ?
C61_1 C6_1 C51_1 115.1(5) . . ?
C5_1 C6_1 C51_1 123.3(5) . . ?
C12_1 C11_1 C16_1 117.6(6) . . ?
C12_1 C11_1 C1_1 122.8(6) . . ?
C16_1 C11_1 C1_1 119.0(5) . . ?
C11_1 C12_1 C13_1 119.2(6) . . ?
C11_1 C12_1 H12_1 120.4 . . ?
C13_1 C12_1 H12_1 120.4 . . ?
N14_1 C13_1 C12_1 123.7(6) . . ?
N14_1 C13_1 H13_1 118.1 . . ?
C12_1 C13_1 H13_1 118.1 . . ?
C13_1 N14_1 C15_1 117.3(6) . . ?
N14_1 C15_1 C16_1 123.1(7) . . ?
N14_1 C15_1 H15_1 118.4 . . ?
C16_1 C15_1 H15_1 118.4 . . ?
C11_1 C16_1 C15_1 119.0(6) . . ?
C11_1 C16_1 H16_1 120.5 . . ?
C15_1 C16_1 H16_1 120.5 . . ?
C22_1 C21_1 C26_1 117.6(5) . . ?
C22_1 C21_1 C3_1 119.8(5) . . ?
C26_1 C21_1 C3_1 122.6(5) . . ?
C21_1 C22_1 C23_1 120.1(6) . . ?
C21_1 C22_1 H22_1 120.0 . . ?
C23_1 C22_1 H22_1 120.0 . . ?
N24_1 C23_1 C22_1 123.1(6) . . ?
N24_1 C23_1 H23_1 118.5 . . ?
C22_1 C23_1 H23_1 118.5 . . ?
C25_1 N24_1 C23_1 116.0(5) . . ?
N24_1 C25_1 C26_1 125.0(6) . . ?
N24_1 C25_1 H25_1 117.5 . . ?
C26_1 C25_1 H25_1 117.5 . . ?
C25_1 C26_1 C21_1 118.2(6) . . ?
C25_1 C26_1 H26_1 120.9 . . ?
C21_1 C26_1 H26_1 120.9 . . ?
C3_1 C31_1 C32_1 120.4(5) . . ?
C3_1 C31_1 C36_1 122.3(5) . . ?
C32_1 C31_1 C36_1 117.4(5) . . ?
C4_1 C32_1 C31_1 119.8(5) . . ?
C4_1 C32_1 C33_1 121.1(5) . . ?
C31_1 C32_1 C33_1 119.1(5) . . ?
C34_1 C33_1 C32_1 121.5(6) . . ?
C34_1 C33_1 H33_1 119.3 . . ?
C32_1 C33_1 H33_1 119.3 . . ?
C33_1 C34_1 C35_1 120.2(6) . . ?
C33_1 C34_1 H34_1 119.9 . . ?
C35_1 C34_1 H34_1 119.9 . . ?
C36_1 C35_1 C34_1 119.9(5) . . ?
C36_1 C35_1 H35_1 120.0 . . ?
C34_1 C35_1 H35_1 120.0 . . ?
C35_1 C36_1 C31_1 121.8(6) . . ?
C35_1 C36_1 H36_1 119.1 . . ?
C31_1 C36_1 H36_1 119.1 . . ?
C46_1 C41_1 C42_1 117.4(5) . . ?
C46_1 C41_1 C4_1 119.8(6) . . ?
C42_1 C41_1 C4_1 122.4(5) . . ?
C43_1 C42_1 C41_1 119.1(6) . . ?
C43_1 C42_1 H42_1 120.4 . . ?
C41_1 C42_1 H42_1 120.4 . . ?
N44_1 C43_1 C42_1 124.1(7) . . ?
N44_1 C43_1 H43_1 117.9 . . ?
C42_1 C43_1 H43_1 117.9 . . ?
C43_1 N44_1 C45_1 116.1(6) . . ?
N44_1 C45_1 C46_1 123.6(6) . . ?
N44_1 C45_1 H45_1 118.2 . . ?
C46_1 C45_1 H45_1 118.2 . . ?
C41_1 C46_1 C45_1 119.5(6) . . ?
C41_1 C46_1 H46_1 120.3 . . ?
C45_1 C46_1 H46_1 120.3 . . ?
C56_1 C51_1 C52_1 118.0(6) . . ?
C56_1 C51_1 C6_1 120.8(6) . . ?
C52_1 C51_1 C6_1 121.0(6) . . ?
C53_1 C52_1 C51_1 118.9(7) . . ?
C53_1 C52_1 H52_1 120.6 . . ?
C51_1 C52_1 H52_1 120.6 . . ?
N54_1 C53_1 C52_1 123.1(7) . . ?
N54_1 C53_1 H53_1 118.4 . . ?
C52_1 C53_1 H53_1 118.4 . . ?
C55_1 N54_1 C53_1 118.0(6) . . ?
N54_1 C55_1 C56_1 122.9(7) . . ?
N54_1 C55_1 H55_1 118.6 . . ?
C56_1 C55_1 H55_1 118.6 . . ?
C51_1 C56_1 C55_1 119.1(7) . . ?
C51_1 C56_1 H56_1 120.4 . . ?
C55_1 C56_1 H56_1 120.4 . . ?
C6_1 C61_1 C62_1 120.1(5) . . ?
C6_1 C61_1 C66_1 121.9(5) . . ?
C62_1 C61_1 C66_1 117.9(5) . . ?
C1_1 C62_1 C61_1 120.1(5) . . ?
C1_1 C62_1 C63_1 122.5(5) . . ?
C61_1 C62_1 C63_1 117.5(5) . . ?
C64_1 C63_1 C62_1 121.7(6) . . ?
C64_1 C63_1 H63_1 119.2 . . ?
C62_1 C63_1 H63_1 119.2 . . ?
C63_1 C64_1 C65_1 120.0(6) . . ?
C63_1 C64_1 H64_1 120.0 . . ?
C65_1 C64_1 H64_1 120.0 . . ?
C66_1 C65_1 C64_1 121.0(6) . . ?
C66_1 C65_1 H65_1 119.5 . . ?
C64_1 C65_1 H65_1 119.5 . . ?
C65_1 C66_1 C61_1 121.6(6) . . ?
C65_1 C66_1 H66_1 119.2 . . ?
C61_1 C66_1 H66_1 119.2 . . ?
C62_2 C1_2 C2_2 120.8(5) . . ?
C62_2 C1_2 C11_2 115.5(5) . . ?
C2_2 C1_2 C11_2 123.4(5) . . ?
C3_2 C2_2 C1_2 123.8(5) . . ?
C3_2 C2_2 C5_2 118.5(5) . . ?
C1_2 C2_2 C5_2 117.6(5) . . ?
C31_2 C3_2 C2_2 121.2(5) . . ?
C31_2 C3_2 C21_2 116.0(5) . . ?
C2_2 C3_2 C21_2 122.6(5) . . ?
C32_2 C4_2 C5_2 121.3(5) . . ?
C32_2 C4_2 C41_2 116.8(5) . . ?
C5_2 C4_2 C41_2 121.5(5) . . ?
C6_2 C5_2 C4_2 121.9(5) . . ?
C6_2 C5_2 C2_2 119.8(5) . . ?
C4_2 C5_2 C2_2 118.3(5) . . ?
C61_2 C6_2 C5_2 119.8(5) . . ?
C61_2 C6_2 C51_2 115.7(5) . . ?
C5_2 C6_2 C51_2 124.1(5) . . ?
C12_2 C11_2 C16_2 117.6(5) . . ?
C12_2 C11_2 C1_2 120.9(5) . . ?
C16_2 C11_2 C1_2 121.0(6) . . ?
C11_2 C12_2 C13_2 118.5(6) . . ?
C11_2 C12_2 H12_2 120.8 . . ?
C13_2 C12_2 H12_2 120.8 . . ?
N14_2 C13_2 C12_2 124.9(7) . . ?
N14_2 C13_2 H13_2 117.6 . . ?
C12_2 C13_2 H13_2 117.6 . . ?
C13_2 N14_2 C15_2 116.5(6) . . ?
N14_2 C15_2 C16_2 123.6(6) . . ?
N14_2 C15_2 H15_2 118.2 . . ?
C16_2 C15_2 H15_2 118.2 . . ?
C15_2 C16_2 C11_2 118.9(6) . . ?
C15_2 C16_2 H16_2 120.6 . . ?
C11_2 C16_2 H16_2 120.6 . . ?
C26_2 C21_2 C22_2 116.1(5) . . ?
C26_2 C21_2 C3_2 119.9(6) . . ?
C22_2 C21_2 C3_2 123.9(5) . . ?
C23_2 C22_2 C21_2 119.8(6) . . ?
C23_2 C22_2 H22_2 120.1 . . ?
C21_2 C22_2 H22_2 120.1 . . ?
N24_2 C23_2 C22_2 124.6(7) . . ?
N24_2 C23_2 H23_2 117.7 . . ?
C22_2 C23_2 H23_2 117.7 . . ?
C23_2 N24_2 C25_2 115.1(6) . . ?
N24_2 C25_2 C26_2 124.4(6) . . ?
N24_2 C25_2 H25_2 117.8 . . ?
C26_2 C25_2 H25_2 117.8 . . ?
C25_2 C26_2 C21_2 119.9(6) . . ?
C25_2 C26_2 H26_2 120.1 . . ?
C21_2 C26_2 H26_2 120.1 . . ?
C3_2 C31_2 C32_2 119.6(5) . . ?
C3_2 C31_2 C36_2 121.8(5) . . ?
C32_2 C31_2 C36_2 118.5(5) . . ?
C4_2 C32_2 C31_2 120.0(5) . . ?
C4_2 C32_2 C33_2 122.2(5) . . ?
C31_2 C32_2 C33_2 117.8(5) . . ?
C34_2 C33_2 C32_2 121.1(5) . . ?
C34_2 C33_2 H33_2 119.4 . . ?
C32_2 C33_2 H33_2 119.4 . . ?
C33_2 C34_2 C35_2 121.2(5) . . ?
C33_2 C34_2 H34_2 119.4 . . ?
C35_2 C34_2 H34_2 119.4 . . ?
C36_2 C35_2 C34_2 119.9(6) . . ?
C36_2 C35_2 H35_2 120.1 . . ?
C34_2 C35_2 H35_2 120.1 . . ?
C35_2 C36_2 C31_2 121.3(5) . . ?
C35_2 C36_2 H36_2 119.4 . . ?
C31_2 C36_2 H36_2 119.4 . . ?
C42_2 C41_2 C46_2 117.7(5) . . ?
C42_2 C41_2 C4_2 120.9(5) . . ?
C46_2 C41_2 C4_2 121.4(5) . . ?
C41_2 C42_2 C43_2 119.8(6) . . ?
C41_2 C42_2 H42_2 120.1 . . ?
C43_2 C42_2 H42_2 120.1 . . ?
N44_2 C43_2 C42_2 123.9(6) . . ?
N44_2 C43_2 H43_2 118.1 . . ?
C42_2 C43_2 H43_2 118.1 . . ?
C45_2 N44_2 C43_2 114.7(5) . . ?
N44_2 C45_2 C46_2 127.4(6) . . ?
N44_2 C45_2 H45_2 116.3 . . ?
C46_2 C45_2 H45_2 116.3 . . ?
C45_2 C46_2 C41_2 116.5(6) . . ?
C45_2 C46_2 H46_2 121.8 . . ?
C41_2 C46_2 H46_2 121.8 . . ?
C52_2 C51_2 C56_2 117.7(5) . . ?
C52_2 C51_2 C6_2 123.5(5) . . ?
C56_2 C51_2 C6_2 118.6(5) . . ?
C51_2 C52_2 C53_2 119.3(6) . . ?
C51_2 C52_2 H52_2 120.3 . . ?
C53_2 C52_2 H52_2 120.3 . . ?
N54_2 C53_2 C52_2 124.0(6) . . ?
N54_2 C53_2 H53_2 118.0 . . ?
C52_2 C53_2 H53_2 118.0 . . ?
C55_2 N54_2 C53_2 116.7(6) . . ?
N54_2 C55_2 C56_2 123.5(6) . . ?
N54_2 C55_2 H55_2 118.2 . . ?
C56_2 C55_2 H55_2 118.2 . . ?
C51_2 C56_2 C55_2 118.6(6) . . ?
C51_2 C56_2 H56_2 120.7 . . ?
C55_2 C56_2 H56_2 120.7 . . ?
C6_2 C61_2 C62_2 119.9(5) . . ?
C6_2 C61_2 C66_2 121.6(5) . . ?
C62_2 C61_2 C66_2 118.5(5) . . ?
C1_2 C62_2 C61_2 120.7(5) . . ?
C1_2 C62_2 C63_2 121.6(5) . . ?
C61_2 C62_2 C63_2 117.7(5) . . ?
C64_2 C63_2 C62_2 121.4(6) . . ?
C64_2 C63_2 H63_2 119.3 . . ?
C62_2 C63_2 H63_2 119.3 . . ?
C63_2 C64_2 C65_2 120.4(5) . . ?
C63_2 C64_2 H64_2 119.8 . . ?
C65_2 C64_2 H64_2 119.8 . . ?
C66_2 C65_2 C64_2 120.6(6) . . ?
C66_2 C65_2 H65_2 119.7 . . ?
C64_2 C65_2 H65_2 119.7 . . ?
C65_2 C66_2 C61_2 121.1(6) . . ?
C65_2 C66_2 H66_2 119.5 . . ?
C61_2 C66_2 H66_2 119.5 . . ?

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
C5 O1 C2 C3 28.4(11) . . . . ?
O1 C2 C3 C4 -12.4(11) . . . . ?
C2 C3 C4 C5 -6.8(11) . . . . ?
C2 O1 C5 C4 -32.3(11) . . . . ?
C3 C4 C5 O1 23.3(10) . . . . ?
C10 O6 C7 C8 -39(2) . . . . ?
O6 C7 C8 C9 28(4) . . . . ?
C7 C8 C9 C10 -7(5) . . . . ?
C7 O6 C10 C9 34(3) . . . . ?
C8 C9 C10 O6 -15(5) . . . . ?
C15 O11 C12 C13 40.6(17) . . . . ?
O11 C12 C13 C14 -32(4) . . . . ?
C12 C13 C14 C15 13(5) . . . . ?
C12 O11 C15 C14 -31(3) . . . . ?
C13 C14 C15 O11 10(5) . . . . ?
C62_1 C1_1 C2_1 C3_1 -168.3(6) . . . . ?
C11_1 C1_1 C2_1 C3_1 20.2(9) . . . . ?
C62_1 C1_1 C2_1 C5_1 10.5(9) . . . . ?
C11_1 C1_1 C2_1 C5_1 -161.0(6) . . . . ?
C1_1 C2_1 C3_1 C31_1 -174.2(6) . . . . ?
C5_1 C2_1 C3_1 C31_1 7.0(9) . . . . ?
C1_1 C2_1 C3_1 C21_1 11.9(9) . . . . ?
C5_1 C2_1 C3_1 C21_1 -166.9(5) . . . . ?
C32_1 C4_1 C5_1 C6_1 -172.2(6) . . . . ?
C41_1 C4_1 C5_1 C6_1 11.6(10) . . . . ?
C32_1 C4_1 C5_1 C2_1 7.3(9) . . . . ?
C41_1 C4_1 C5_1 C2_1 -168.9(6) . . . . ?
C1_1 C2_1 C5_1 C6_1 -10.0(9) . . . . ?
C3_1 C2_1 C5_1 C6_1 168.9(6) . . . . ?
C1_1 C2_1 C5_1 C4_1 170.5(6) . . . . ?
C3_1 C2_1 C5_1 C4_1 -10.7(9) . . . . ?
C4_1 C5_1 C6_1 C61_1 -178.9(6) . . . . ?
C2_1 C5_1 C6_1 C61_1 1.6(9) . . . . ?
C4_1 C5_1 C6_1 C51_1 6.3(10) . . . . ?
C2_1 C5_1 C6_1 C51_1 -173.2(6) . . . . ?
C62_1 C1_1 C11_1 C12_1 72.2(8) . . . . ?
C2_1 C1_1 C11_1 C12_1 -116.0(7) . . . . ?
C62_1 C1_1 C11_1 C16_1 -99.2(7) . . . . ?
C2_1 C1_1 C11_1 C16_1 72.6(8) . . . . ?
C16_1 C11_1 C12_1 C13_1 -1.8(9) . . . . ?
C1_1 C11_1 C12_1 C13_1 -173.3(6) . . . . ?
C11_1 C12_1 C13_1 N14_1 1.3(10) . . . . ?
C12_1 C13_1 N14_1 C15_1 -0.5(10) . . . . ?
C13_1 N14_1 C15_1 C16_1 0.2(9) . . . . ?
C12_1 C11_1 C16_1 C15_1 1.5(9) . . . . ?
C1_1 C11_1 C16_1 C15_1 173.3(5) . . . . ?
N14_1 C15_1 C16_1 C11_1 -0.7(10) . . . . ?
C31_1 C3_1 C21_1 C22_1 -99.2(7) . . . . ?
C2_1 C3_1 C21_1 C22_1 74.9(8) . . . . ?
C31_1 C3_1 C21_1 C26_1 79.6(8) . . . . ?
C2_1 C3_1 C21_1 C26_1 -106.3(7) . . . . ?
C26_1 C21_1 C22_1 C23_1 0.3(9) . . . . ?
C3_1 C21_1 C22_1 C23_1 179.1(6) . . . . ?
C21_1 C22_1 C23_1 N24_1 1.9(10) . . . . ?
C22_1 C23_1 N24_1 C25_1 -2.7(10) . . . . ?
C23_1 N24_1 C25_1 C26_1 1.6(10) . . . . ?
N24_1 C25_1 C26_1 C21_1 0.5(10) . . . . ?
C22_1 C21_1 C26_1 C25_1 -1.4(9) . . . . ?
C3_1 C21_1 C26_1 C25_1 179.8(6) . . . . ?
C2_1 C3_1 C31_1 C32_1 0.5(9) . . . . ?
C21_1 C3_1 C31_1 C32_1 174.6(6) . . . . ?
C2_1 C3_1 C31_1 C36_1 -179.2(6) . . . . ?
C21_1 C3_1 C31_1 C36_1 -5.1(9) . . . . ?
C5_1 C4_1 C32_1 C31_1 0.2(9) . . . . ?
C41_1 C4_1 C32_1 C31_1 176.5(6) . . . . ?
C5_1 C4_1 C32_1 C33_1 178.6(6) . . . . ?
C41_1 C4_1 C32_1 C33_1 -5.0(9) . . . . ?
C3_1 C31_1 C32_1 C4_1 -4.2(9) . . . . ?
C36_1 C31_1 C32_1 C4_1 175.5(6) . . . . ?
C3_1 C31_1 C32_1 C33_1 177.3(6) . . . . ?
C36_1 C31_1 C32_1 C33_1 -3.0(9) . . . . ?
C4_1 C32_1 C33_1 C34_1 -177.2(6) . . . . ?
C31_1 C32_1 C33_1 C34_1 1.3(10) . . . . ?
C32_1 C33_1 C34_1 C35_1 0.5(10) . . . . ?
C33_1 C34_1 C35_1 C36_1 -0.4(10) . . . . ?
C34_1 C35_1 C36_1 C31_1 -1.4(10) . . . . ?
C3_1 C31_1 C36_1 C35_1 -177.2(6) . . . . ?
C32_1 C31_1 C36_1 C35_1 3.1(9) . . . . ?
C32_1 C4_1 C41_1 C46_1 -84.6(8) . . . . ?
C5_1 C4_1 C41_1 C46_1 91.8(8) . . . . ?
C32_1 C4_1 C41_1 C42_1 88.6(7) . . . . ?
C5_1 C4_1 C41_1 C42_1 -95.1(8) . . . . ?
C46_1 C41_1 C42_1 C43_1 -4.0(9) . . . . ?
C4_1 C41_1 C42_1 C43_1 -177.3(6) . . . . ?
C41_1 C42_1 C43_1 N44_1 2.5(10) . . . . ?
C42_1 C43_1 N44_1 C45_1 -0.5(10) . . . . ?
C43_1 N44_1 C45_1 C46_1 0.1(11) . . . . ?
C42_1 C41_1 C46_1 C45_1 3.7(10) . . . . ?
C4_1 C41_1 C46_1 C45_1 177.2(6) . . . . ?
N44_1 C45_1 C46_1 C41_1 -1.9(11) . . . . ?
C61_1 C6_1 C51_1 C56_1 90.0(8) . . . . ?
C5_1 C6_1 C51_1 C56_1 -94.9(8) . . . . ?
C61_1 C6_1 C51_1 C52_1 -83.8(8) . . . . ?
C5_1 C6_1 C51_1 C52_1 91.3(8) . . . . ?
C56_1 C51_1 C52_1 C53_1 1.2(10) . . . . ?
C6_1 C51_1 C52_1 C53_1 175.2(6) . . . . ?
C51_1 C52_1 C53_1 N54_1 0.7(11) . . . . ?
C52_1 C53_1 N54_1 C55_1 -1.7(11) . . . . ?
C53_1 N54_1 C55_1 C56_1 0.7(11) . . . . ?
C52_1 C51_1 C56_1 C55_1 -2.1(10) . . . . ?
C6_1 C51_1 C56_1 C55_1 -176.1(6) . . . . ?
N54_1 C55_1 C56_1 C51_1 1.2(11) . . . . ?
C5_1 C6_1 C61_1 C62_1 6.4(10) . . . . ?
C51_1 C6_1 C61_1 C62_1 -178.4(6) . . . . ?
C5_1 C6_1 C61_1 C66_1 -173.6(6) . . . . ?
C51_1 C6_1 C61_1 C66_1 1.6(9) . . . . ?
C2_1 C1_1 C62_1 C61_1 -2.4(9) . . . . ?
C11_1 C1_1 C62_1 C61_1 169.6(6) . . . . ?
C2_1 C1_1 C62_1 C63_1 177.3(6) . . . . ?
C11_1 C1_1 C62_1 C63_1 -10.6(9) . . . . ?
C6_1 C61_1 C62_1 C1_1 -6.1(10) . . . . ?
C66_1 C61_1 C62_1 C1_1 173.9(6) . . . . ?
C6_1 C61_1 C62_1 C63_1 174.1(6) . . . . ?
C66_1 C61_1 C62_1 C63_1 -5.8(9) . . . . ?
C1_1 C62_1 C63_1 C64_1 -173.7(7) . . . . ?
C61_1 C62_1 C63_1 C64_1 6.1(10) . . . . ?
C62_1 C63_1 C64_1 C65_1 -1.8(11) . . . . ?
C63_1 C64_1 C65_1 C66_1 -2.8(11) . . . . ?
C64_1 C65_1 C66_1 C61_1 2.8(11) . . . . ?
C6_1 C61_1 C66_1 C65_1 -178.4(7) . . . . ?
C62_1 C61_1 C66_1 C65_1 1.6(10) . . . . ?
C62_2 C1_2 C2_2 C3_2 177.1(6) . . . . ?
C11_2 C1_2 C2_2 C3_2 -9.3(10) . . . . ?
C62_2 C1_2 C2_2 C5_2 -3.6(9) . . . . ?
C11_2 C1_2 C2_2 C5_2 169.9(6) . . . . ?
C1_2 C2_2 C3_2 C31_2 172.0(6) . . . . ?
C5_2 C2_2 C3_2 C31_2 -7.2(10) . . . . ?
C1_2 C2_2 C3_2 C21_2 -13.2(10) . . . . ?
C5_2 C2_2 C3_2 C21_2 167.5(6) . . . . ?
C32_2 C4_2 C5_2 C6_2 173.3(6) . . . . ?
C41_2 C4_2 C5_2 C6_2 -14.5(10) . . . . ?
C32_2 C4_2 C5_2 C2_2 -6.7(9) . . . . ?
C41_2 C4_2 C5_2 C2_2 165.5(6) . . . . ?
C3_2 C2_2 C5_2 C6_2 -168.6(6) . . . . ?
C1_2 C2_2 C5_2 C6_2 12.1(9) . . . . ?
C3_2 C2_2 C5_2 C4_2 11.5(9) . . . . ?
C1_2 C2_2 C5_2 C4_2 -167.8(6) . . . . ?
C4_2 C5_2 C6_2 C61_2 168.8(6) . . . . ?
C2_2 C5_2 C6_2 C61_2 -11.1(9) . . . . ?
C4_2 C5_2 C6_2 C51_2 -18.2(10) . . . . ?
C2_2 C5_2 C6_2 C51_2 161.9(6) . . . . ?
C62_2 C1_2 C11_2 C12_2 86.5(7) . . . . ?
C2_2 C1_2 C11_2 C12_2 -87.4(8) . . . . ?
C62_2 C1_2 C11_2 C16_2 -85.7(7) . . . . ?
C2_2 C1_2 C11_2 C16_2 100.5(8) . . . . ?
C16_2 C11_2 C12_2 C13_2 -1.8(9) . . . . ?
C1_2 C11_2 C12_2 C13_2 -174.2(5) . . . . ?
C11_2 C12_2 C13_2 N14_2 -0.7(10) . . . . ?
C12_2 C13_2 N14_2 C15_2 1.9(10) . . . . ?
C13_2 N14_2 C15_2 C16_2 -0.7(10) . . . . ?
N14_2 C15_2 C16_2 C11_2 -1.7(11) . . . . ?
C12_2 C11_2 C16_2 C15_2 2.9(9) . . . . ?
C1_2 C11_2 C16_2 C15_2 175.3(6) . . . . ?
C31_2 C3_2 C21_2 C26_2 91.5(8) . . . . ?
C2_2 C3_2 C21_2 C26_2 -83.5(8) . . . . ?
C31_2 C3_2 C21_2 C22_2 -84.7(8) . . . . ?
C2_2 C3_2 C21_2 C22_2 100.3(8) . . . . ?
C26_2 C21_2 C22_2 C23_2 3.8(9) . . . . ?
C3_2 C21_2 C22_2 C23_2 -179.9(6) . . . . ?
C21_2 C22_2 C23_2 N24_2 -0.9(10) . . . . ?
C22_2 C23_2 N24_2 C25_2 -2.1(10) . . . . ?
C23_2 N24_2 C25_2 C26_2 2.3(11) . . . . ?
N24_2 C25_2 C26_2 C21_2 0.6(12) . . . . ?
C22_2 C21_2 C26_2 C25_2 -3.6(9) . . . . ?
C3_2 C21_2 C26_2 C25_2 179.9(6) . . . . ?
C2_2 C3_2 C31_2 C32_2 -2.0(10) . . . . ?
C21_2 C3_2 C31_2 C32_2 -177.1(6) . . . . ?
C2_2 C3_2 C31_2 C36_2 179.6(6) . . . . ?
C21_2 C3_2 C31_2 C36_2 4.5(9) . . . . ?
C5_2 C4_2 C32_2 C31_2 -2.5(10) . . . . ?
C41_2 C4_2 C32_2 C31_2 -175.0(6) . . . . ?
C5_2 C4_2 C32_2 C33_2 179.1(6) . . . . ?
C41_2 C4_2 C32_2 C33_2 6.6(9) . . . . ?
C3_2 C31_2 C32_2 C4_2 7.0(10) . . . . ?
C36_2 C31_2 C32_2 C4_2 -174.5(6) . . . . ?
C3_2 C31_2 C32_2 C33_2 -174.5(6) . . . . ?
C36_2 C31_2 C32_2 C33_2 4.0(9) . . . . ?
C4_2 C32_2 C33_2 C34_2 174.4(7) . . . . ?
C31_2 C32_2 C33_2 C34_2 -4.0(10) . . . . ?
C32_2 C33_2 C34_2 C35_2 1.0(11) . . . . ?
C33_2 C34_2 C35_2 C36_2 2.2(11) . . . . ?
C34_2 C35_2 C36_2 C31_2 -2.2(11) . . . . ?
C3_2 C31_2 C36_2 C35_2 177.5(7) . . . . ?
C32_2 C31_2 C36_2 C35_2 -1.0(10) . . . . ?
C32_2 C4_2 C41_2 C42_2 96.7(7) . . . . ?
C5_2 C4_2 C41_2 C42_2 -75.9(8) . . . . ?
C32_2 C4_2 C41_2 C46_2 -80.9(8) . . . . ?
C5_2 C4_2 C41_2 C46_2 106.5(7) . . . . ?
C46_2 C41_2 C42_2 C43_2 -3.9(9) . . . . ?
C4_2 C41_2 C42_2 C43_2 178.4(6) . . . . ?
C41_2 C42_2 C43_2 N44_2 1.5(10) . . . . ?
C42_2 C43_2 N44_2 C45_2 1.0(10) . . . . ?
C43_2 N44_2 C45_2 C46_2 -1.0(10) . . . . ?
N44_2 C45_2 C46_2 C41_2 -1.4(10) . . . . ?
C42_2 C41_2 C46_2 C45_2 3.8(9) . . . . ?
C4_2 C41_2 C46_2 C45_2 -178.5(6) . . . . ?
C61_2 C6_2 C51_2 C52_2 -75.2(8) . . . . ?
C5_2 C6_2 C51_2 C52_2 111.5(7) . . . . ?
C61_2 C6_2 C51_2 C56_2 99.5(7) . . . . ?
C5_2 C6_2 C51_2 C56_2 -73.8(8) . . . . ?
C56_2 C51_2 C52_2 C53_2 0.1(9) . . . . ?
C6_2 C51_2 C52_2 C53_2 174.8(6) . . . . ?
C51_2 C52_2 C53_2 N54_2 -1.6(10) . . . . ?
C52_2 C53_2 N54_2 C55_2 1.7(9) . . . . ?
C53_2 N54_2 C55_2 C56_2 -0.2(9) . . . . ?
C52_2 C51_2 C56_2 C55_2 1.2(9) . . . . ?
C6_2 C51_2 C56_2 C55_2 -173.8(5) . . . . ?
N54_2 C55_2 C56_2 C51_2 -1.2(9) . . . . ?
C5_2 C6_2 C61_2 C62_2 1.4(10) . . . . ?
C51_2 C6_2 C61_2 C62_2 -172.2(6) . . . . ?
C5_2 C6_2 C61_2 C66_2 -177.2(6) . . . . ?
C51_2 C6_2 C61_2 C66_2 9.2(9) . . . . ?
C2_2 C1_2 C62_2 C61_2 -6.0(10) . . . . ?
C11_2 C1_2 C62_2 C61_2 180.0(6) . . . . ?
C2_2 C1_2 C62_2 C63_2 174.8(6) . . . . ?
C11_2 C1_2 C62_2 C63_2 0.7(9) . . . . ?
C6_2 C61_2 C62_2 C1_2 7.2(10) . . . . ?
C66_2 C61_2 C62_2 C1_2 -174.1(6) . . . . ?
C6_2 C61_2 C62_2 C63_2 -173.5(6) . . . . ?
C66_2 C61_2 C62_2 C63_2 5.2(9) . . . . ?
C1_2 C62_2 C63_2 C64_2 178.2(7) . . . . ?
C61_2 C62_2 C63_2 C64_2 -1.0(10) . . . . ?
C62_2 C63_2 C64_2 C65_2 -2.3(11) . . . . ?
C63_2 C64_2 C65_2 C66_2 1.3(11) . . . . ?
C64_2 C65_2 C66_2 C61_2 3.1(11) . . . . ?
C6_2 C61_2 C66_2 C65_2 172.3(7) . . . . ?
C62_2 C61_2 C66_2 C65_2 -6.3(11) . . . . ?

_refine_diff_density_max         0.435
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.081

####################################################################### 
# 
# 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_cxi1
_database_code_depnum_ccdc_archive 'CCDC 1821077'
_audit_update_record             
;
2018-01-31 deposited with the CCDC.
2018-05-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            'DAR in manuscript'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H26 N2 O2'
_chemical_formula_weight         566.63

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                   13.9299(7)
_cell_length_b                   11.2010(5)
_cell_length_c                   18.2839(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.8662(14)
_cell_angle_gamma                90
_cell_volume                     2832.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    6637
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      25.03

_exptl_crystal_description       irregular
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_F_000             1184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.067
_exptl_absorpt_coefficient_mu    0.082
_shelx_estimated_absorpt_T_min   0.988
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9176
_exptl_absorpt_correction_T_max  0.9579
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS microsource'
_diffrn_measurement_device_type  'Bruker APEX-II Quazar area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26610
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.741
_diffrn_reflns_theta_max         25.061
_diffrn_reflns_theta_full        25.061
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5024
_reflns_number_gt                3757
_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'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0449P)²+1.2216P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5024
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1118
_refine_ls_wR_factor_gt          0.1007
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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
O1 O 0.65383(8) 0.54769(11) 0.31500(7) 0.0268(3) Uani 1 1 d . . . . .
O2 O 0.55171(8) 0.53342(11) 0.32609(7) 0.0278(3) Uani 1 1 d . . . . .
C1 C 0.67925(12) 0.67433(15) 0.30622(9) 0.0211(4) Uani 1 1 d . . . . .
C2 C 0.66090(12) 0.73281(16) 0.37955(9) 0.0217(4) Uani 1 1 d . . . . .
C3 C 0.72734(12) 0.78853(16) 0.42997(9) 0.0226(4) Uani 1 1 d . . . . .
C4 C 0.53354(13) 0.74962(17) 0.46098(10) 0.0242(4) Uani 1 1 d . . . . .
C5 C 0.56235(12) 0.71512(16) 0.39444(9) 0.0219(4) Uani 1 1 d . . . . .
C6 C 0.50217(12) 0.64880(16) 0.33108(10) 0.0228(4) Uani 1 1 d . . . . .
C11 C 0.78180(12) 0.66667(16) 0.28593(9) 0.0216(4) Uani 1 1 d . . . . .
C12 C 0.82807(13) 0.76575(18) 0.26060(10) 0.0262(4) Uani 1 1 d . . . . .
H12 H 0.796946 0.841362 0.257746 0.031 Uiso 1 1 calc R U . . .
C13 C 0.91949(14) 0.75354(19) 0.23964(11) 0.0333(5) Uani 1 1 d . . . . .
H13 H 0.950107 0.822759 0.223317 0.040 Uiso 1 1 calc R U . . .
N14 N 0.96759(12) 0.64998(17) 0.24095(10) 0.0396(4) Uani 1 1 d . . . . .
C15 C 0.92248(14) 0.55601(19) 0.26500(12) 0.0383(5) Uani 1 1 d . . . . .
H15 H 0.954715 0.481166 0.266279 0.046 Uiso 1 1 calc R U . . .
C16 C 0.83167(13) 0.55983(17) 0.28832(11) 0.0295(4) Uani 1 1 d . . . . .
H16 H 0.803799 0.489565 0.305845 0.035 Uiso 1 1 calc R U . . .
C21 C 0.83066(13) 0.81437(17) 0.41973(9) 0.0255(4) Uani 1 1 d . . . . .
C22 C 0.85682(15) 0.92835(19) 0.39886(11) 0.0353(5) Uani 1 1 d . . . . .
H22 H 0.808609 0.988087 0.388962 0.042 Uiso 1 1 calc R U . . .
C23 C 0.95219(16) 0.9553(2) 0.39243(13) 0.0458(6) Uani 1 1 d . . . . .
H23 H 0.969095 1.033089 0.377764 0.055 Uiso 1 1 calc R U . . .
C24 C 1.02276(15) 0.8699(2) 0.40714(12) 0.0460(6) Uani 1 1 d . . . . .
H24 H 1.088301 0.888835 0.402738 0.055 Uiso 1 1 calc R U . . .
C25 C 0.99836(14) 0.7572(2) 0.42825(11) 0.0400(6) Uani 1 1 d . . . . .
H25 H 1.047102 0.698108 0.438047 0.048 Uiso 1 1 calc R U . . .
C26 C 0.90257(13) 0.72941(19) 0.43531(10) 0.0309(5) Uani 1 1 d . . . . .
H26 H 0.886359 0.651832 0.450889 0.037 Uiso 1 1 calc R U . . .
C31 C 0.69807(13) 0.82744(17) 0.49904(10) 0.0256(4) Uani 1 1 d . . . . .
C32 C 0.60254(13) 0.80612(17) 0.51490(10) 0.0265(4) Uani 1 1 d . . . . .
C33 C 0.57799(14) 0.83959(19) 0.58526(10) 0.0341(5) Uani 1 1 d . . . . .
H33 H 0.514521 0.824378 0.597022 0.041 Uiso 1 1 calc R U . . .
C34 C 0.64364(15) 0.8932(2) 0.63638(11) 0.0376(5) Uani 1 1 d . . . . .
H34 H 0.625566 0.914568 0.683113 0.045 Uiso 1 1 calc R U . . .
C35 C 0.73715(15) 0.91655(19) 0.62014(11) 0.0352(5) Uani 1 1 d . . . . .
H35 H 0.782272 0.955243 0.655443 0.042 Uiso 1 1 calc R U . . .
C36 C 0.76394(14) 0.88372(18) 0.55329(10) 0.0314(5) Uani 1 1 d . . . . .
H36 H 0.828090 0.899051 0.543116 0.038 Uiso 1 1 calc R U . . .
C41 C 0.43434(13) 0.73420(17) 0.48358(9) 0.0258(4) Uani 1 1 d . . . . .
C42 C 0.37266(14) 0.83107(19) 0.48614(11) 0.0337(5) Uani 1 1 d . . . . .
H42 H 0.391745 0.908097 0.471610 0.040 Uiso 1 1 calc R U . . .
C43 C 0.28362(15) 0.8143(2) 0.50993(12) 0.0428(6) Uani 1 1 d . . . . .
H43 H 0.242567 0.881911 0.510833 0.051 Uiso 1 1 calc R U . . .
N44 N 0.25086(13) 0.7102(2) 0.53180(10) 0.0468(5) Uani 1 1 d . . . . .
C45 C 0.31135(16) 0.6187(2) 0.53108(12) 0.0448(6) Uani 1 1 d . . . . .
H45 H 0.290775 0.543313 0.547157 0.054 Uiso 1 1 calc R U . . .
C46 C 0.40222(14) 0.6262(2) 0.50848(11) 0.0356(5) Uani 1 1 d . . . . .
H46 H 0.442537 0.557631 0.509984 0.043 Uiso 1 1 calc R U . . .
C51 C 0.39868(13) 0.61152(17) 0.33796(10) 0.0256(4) Uani 1 1 d . . . . .
C52 C 0.32592(13) 0.69784(19) 0.33410(10) 0.0298(5) Uani 1 1 d . . . . .
H52 H 0.342022 0.779849 0.330347 0.036 Uiso 1 1 calc R U . . .
C53 C 0.23023(14) 0.6645(2) 0.33573(11) 0.0387(5) Uani 1 1 d . . . . .
H53 H 0.181038 0.723702 0.332509 0.046 Uiso 1 1 calc R U . . .
C54 C 0.20643(15) 0.5461(2) 0.34197(13) 0.0450(6) Uani 1 1 d . . . . .
H54 H 0.140891 0.523571 0.343120 0.054 Uiso 1 1 calc R U . . .
C55 C 0.27760(15) 0.4604(2) 0.34656(13) 0.0460(6) Uani 1 1 d . . . . .
H55 H 0.261055 0.378744 0.351460 0.055 Uiso 1 1 calc R U . . .
C56 C 0.37351(14) 0.49241(19) 0.34408(11) 0.0357(5) Uani 1 1 d . . . . .
H56 H 0.422063 0.432500 0.346583 0.043 Uiso 1 1 calc R U . . .
C61 C 0.51192(12) 0.71098(16) 0.25791(9) 0.0219(4) Uani 1 1 d . . . . .
C62 C 0.60785(12) 0.72121(16) 0.24375(9) 0.0214(4) Uani 1 1 d . . . . .
C63 C 0.62825(13) 0.75841(17) 0.17500(10) 0.0257(4) Uani 1 1 d . . . . .
H63 H 0.693248 0.760400 0.164158 0.031 Uiso 1 1 calc R U . . .
C64 C 0.55394(14) 0.79262(18) 0.12218(10) 0.0298(4) Uani 1 1 d . . . . .
H64 H 0.568185 0.821033 0.075721 0.036 Uiso 1 1 calc R U . . .
C65 C 0.45918(14) 0.78564(18) 0.13672(10) 0.0305(5) Uani 1 1 d . . . . .
H65 H 0.408470 0.810366 0.100497 0.037 Uiso 1 1 calc R U . . .
C66 C 0.43757(13) 0.74254(17) 0.20419(10) 0.0272(4) Uani 1 1 d . . . . .
H66 H 0.372164 0.734797 0.213393 0.033 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
O1 O2 1.4694(16) . ?
O1 C1 1.475(2) . ?
O2 C6 1.473(2) . ?
C1 C62 1.516(2) . ?
C1 C11 1.521(2) . ?
C1 C2 1.541(2) . ?
C2 C3 1.375(3) . ?
C2 C5 1.445(2) . ?
C3 C31 1.440(2) . ?
C3 C21 1.502(2) . ?
C4 C5 1.381(2) . ?
C4 C32 1.439(3) . ?
C4 C41 1.499(2) . ?
C5 C6 1.538(2) . ?
C6 C51 1.521(2) . ?
C6 C61 1.529(2) . ?
C11 C16 1.382(3) . ?
C11 C12 1.390(3) . ?
C12 C13 1.380(3) . ?
C12 H12 0.9500 . ?
C13 N14 1.338(3) . ?
C13 H13 0.9500 . ?
N14 C15 1.328(3) . ?
C15 C16 1.383(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.386(3) . ?
C21 C22 1.393(3) . ?
C22 C23 1.381(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.374(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.375(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.416(3) . ?
C31 C36 1.416(3) . ?
C32 C33 1.420(3) . ?
C33 C34 1.366(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.395(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.370(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C46 1.385(3) . ?
C41 C42 1.388(3) . ?
C42 C43 1.375(3) . ?
C42 H42 0.9500 . ?
C43 N44 1.332(3) . ?
C43 H43 0.9500 . ?
N44 C45 1.327(3) . ?
C45 C46 1.380(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C56 1.387(3) . ?
C51 C52 1.396(3) . ?
C52 C53 1.388(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.375(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.376(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.389(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C66 1.385(2) . ?
C61 C62 1.396(2) . ?
C62 C63 1.386(2) . ?
C63 C64 1.383(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.380(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.391(3) . ?
C65 H65 0.9500 . ?
C66 H66 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
O2 O1 C1 111.62(11) . . ?
O1 O2 C6 112.43(11) . . ?
O1 C1 C62 105.71(14) . . ?
O1 C1 C11 102.53(13) . . ?
C62 C1 C11 112.74(14) . . ?
O1 C1 C2 104.30(13) . . ?
C62 C1 C2 110.26(14) . . ?
C11 C1 C2 119.64(14) . . ?
C3 C2 C5 120.95(16) . . ?
C3 C2 C1 127.43(15) . . ?
C5 C2 C1 111.46(15) . . ?
C2 C3 C31 119.12(16) . . ?
C2 C3 C21 125.60(16) . . ?
C31 C3 C21 115.29(15) . . ?
C5 C4 C32 119.09(16) . . ?
C5 C4 C41 125.82(17) . . ?
C32 C4 C41 115.10(15) . . ?
C4 C5 C2 120.69(16) . . ?
C4 C5 C6 127.54(16) . . ?
C2 C5 C6 111.65(14) . . ?
O2 C6 C51 102.71(14) . . ?
O2 C6 C61 104.73(13) . . ?
C51 C6 C61 112.45(14) . . ?
O2 C6 C5 104.67(13) . . ?
C51 C6 C5 120.47(14) . . ?
C61 C6 C5 109.99(14) . . ?
C16 C11 C12 116.78(16) . . ?
C16 C11 C1 121.64(16) . . ?
C12 C11 C1 121.51(16) . . ?
C13 C12 C11 119.56(18) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
N14 C13 C12 123.89(19) . . ?
N14 C13 H13 118.1 . . ?
C12 C13 H13 118.1 . . ?
C15 N14 C13 115.94(17) . . ?
N14 C15 C16 124.35(19) . . ?
N14 C15 H15 117.8 . . ?
C16 C15 H15 117.8 . . ?
C11 C16 C15 119.46(18) . . ?
C11 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C26 C21 C22 118.62(18) . . ?
C26 C21 C3 121.45(17) . . ?
C22 C21 C3 119.78(17) . . ?
C23 C22 C21 120.6(2) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 120.3(2) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 119.9(2) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 120.3(2) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 120.3(2) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C32 C31 C36 118.54(17) . . ?
C32 C31 C3 120.01(16) . . ?
C36 C31 C3 121.41(17) . . ?
C31 C32 C33 118.36(17) . . ?
C31 C32 C4 120.08(16) . . ?
C33 C32 C4 121.55(17) . . ?
C34 C33 C32 121.45(19) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C33 C34 C35 120.18(18) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C36 C35 C34 120.01(19) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C31 121.44(18) . . ?
C35 C36 H36 119.3 . . ?
C31 C36 H36 119.3 . . ?
C46 C41 C42 116.48(17) . . ?
C46 C41 C4 122.40(17) . . ?
C42 C41 C4 120.92(17) . . ?
C43 C42 C41 119.3(2) . . ?
C43 C42 H42 120.4 . . ?
C41 C42 H42 120.4 . . ?
N44 C43 C42 124.7(2) . . ?
N44 C43 H43 117.7 . . ?
C42 C43 H43 117.7 . . ?
C45 N44 C43 115.62(18) . . ?
N44 C45 C46 124.2(2) . . ?
N44 C45 H45 117.9 . . ?
C46 C45 H45 117.9 . . ?
C45 C46 C41 119.7(2) . . ?
C45 C46 H46 120.2 . . ?
C41 C46 H46 120.2 . . ?
C56 C51 C52 118.76(17) . . ?
C56 C51 C6 121.47(17) . . ?
C52 C51 C6 119.69(17) . . ?
C53 C52 C51 120.4(2) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C54 C53 C52 120.2(2) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C53 C54 C55 119.96(19) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 C56 120.4(2) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C51 C56 C55 120.3(2) . . ?
C51 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
C66 C61 C62 119.91(16) . . ?
C66 C61 C6 126.84(16) . . ?
C62 C61 C6 112.76(15) . . ?
C63 C62 C61 119.85(16) . . ?
C63 C62 C1 126.91(16) . . ?
C61 C62 C1 112.84(15) . . ?
C64 C63 C62 119.96(17) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C65 C64 C63 120.22(18) . . ?
C65 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C64 C65 C66 120.28(18) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C61 C66 C65 119.65(17) . . ?
C61 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?

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
C1 O1 O2 C6 -4.16(17) . . . . ?
O2 O1 C1 C62 -54.72(16) . . . . ?
O2 O1 C1 C11 -173.01(12) . . . . ?
O2 O1 C1 C2 61.57(16) . . . . ?
O1 C1 C2 C3 118.24(19) . . . . ?
C62 C1 C2 C3 -128.68(19) . . . . ?
C11 C1 C2 C3 4.5(3) . . . . ?
O1 C1 C2 C5 -57.20(17) . . . . ?
C62 C1 C2 C5 55.88(19) . . . . ?
C11 C1 C2 C5 -170.95(15) . . . . ?
C5 C2 C3 C31 1.2(3) . . . . ?
C1 C2 C3 C31 -173.85(16) . . . . ?
C5 C2 C3 C21 -178.42(17) . . . . ?
C1 C2 C3 C21 6.5(3) . . . . ?
C32 C4 C5 C2 1.4(3) . . . . ?
C41 C4 C5 C2 -178.82(17) . . . . ?
C32 C4 C5 C6 176.99(17) . . . . ?
C41 C4 C5 C6 -3.2(3) . . . . ?
C3 C2 C5 C4 -2.6(3) . . . . ?
C1 C2 C5 C4 173.21(16) . . . . ?
C3 C2 C5 C6 -178.80(16) . . . . ?
C1 C2 C5 C6 -3.0(2) . . . . ?
O1 O2 C6 C51 176.97(12) . . . . ?
O1 O2 C6 C61 59.32(16) . . . . ?
O1 O2 C6 C5 -56.41(16) . . . . ?
C4 C5 C6 O2 -115.76(19) . . . . ?
C2 C5 C6 O2 60.15(17) . . . . ?
C4 C5 C6 C51 -1.1(3) . . . . ?
C2 C5 C6 C51 174.86(16) . . . . ?
C4 C5 C6 C61 132.22(18) . . . . ?
C2 C5 C6 C61 -51.87(19) . . . . ?
O1 C1 C11 C16 -7.7(2) . . . . ?
C62 C1 C11 C16 -120.89(18) . . . . ?
C2 C1 C11 C16 107.0(2) . . . . ?
O1 C1 C11 C12 169.07(15) . . . . ?
C62 C1 C11 C12 55.9(2) . . . . ?
C2 C1 C11 C12 -76.2(2) . . . . ?
C16 C11 C12 C13 -0.1(3) . . . . ?
C1 C11 C12 C13 -177.06(17) . . . . ?
C11 C12 C13 N14 1.1(3) . . . . ?
C12 C13 N14 C15 -0.8(3) . . . . ?
C13 N14 C15 C16 -0.3(3) . . . . ?
C12 C11 C16 C15 -0.9(3) . . . . ?
C1 C11 C16 C15 176.01(18) . . . . ?
N14 C15 C16 C11 1.2(3) . . . . ?
C2 C3 C21 C26 -84.6(2) . . . . ?
C31 C3 C21 C26 95.8(2) . . . . ?
C2 C3 C21 C22 99.8(2) . . . . ?
C31 C3 C21 C22 -79.8(2) . . . . ?
C26 C21 C22 C23 1.3(3) . . . . ?
C3 C21 C22 C23 177.04(18) . . . . ?
C21 C22 C23 C24 -0.5(3) . . . . ?
C22 C23 C24 C25 0.1(3) . . . . ?
C23 C24 C25 C26 -0.5(3) . . . . ?
C22 C21 C26 C25 -1.7(3) . . . . ?
C3 C21 C26 C25 -177.34(17) . . . . ?
C24 C25 C26 C21 1.3(3) . . . . ?
C2 C3 C31 C32 1.2(3) . . . . ?
C21 C3 C31 C32 -179.13(17) . . . . ?
C2 C3 C31 C36 179.10(18) . . . . ?
C21 C3 C31 C36 -1.2(3) . . . . ?
C36 C31 C32 C33 -1.5(3) . . . . ?
C3 C31 C32 C33 176.41(18) . . . . ?
C36 C31 C32 C4 179.72(17) . . . . ?
C3 C31 C32 C4 -2.3(3) . . . . ?
C5 C4 C32 C31 1.0(3) . . . . ?
C41 C4 C32 C31 -178.79(17) . . . . ?
C5 C4 C32 C33 -177.70(18) . . . . ?
C41 C4 C32 C33 2.5(3) . . . . ?
C31 C32 C33 C34 1.2(3) . . . . ?
C4 C32 C33 C34 179.97(19) . . . . ?
C32 C33 C34 C35 0.1(3) . . . . ?
C33 C34 C35 C36 -1.2(3) . . . . ?
C34 C35 C36 C31 0.9(3) . . . . ?
C32 C31 C36 C35 0.5(3) . . . . ?
C3 C31 C36 C35 -177.42(19) . . . . ?
C5 C4 C41 C46 79.1(3) . . . . ?
C32 C4 C41 C46 -101.1(2) . . . . ?
C5 C4 C41 C42 -106.2(2) . . . . ?
C32 C4 C41 C42 73.6(2) . . . . ?
C46 C41 C42 C43 -2.4(3) . . . . ?
C4 C41 C42 C43 -177.44(18) . . . . ?
C41 C42 C43 N44 0.5(3) . . . . ?
C42 C43 N44 C45 1.3(3) . . . . ?
C43 N44 C45 C46 -1.1(3) . . . . ?
N44 C45 C46 C41 -1.0(3) . . . . ?
C42 C41 C46 C45 2.7(3) . . . . ?
C4 C41 C46 C45 177.61(18) . . . . ?
O2 C6 C51 C56 5.1(2) . . . . ?
C61 C6 C51 C56 117.10(19) . . . . ?
C5 C6 C51 C56 -110.7(2) . . . . ?
O2 C6 C51 C52 -171.42(15) . . . . ?
C61 C6 C51 C52 -59.4(2) . . . . ?
C5 C6 C51 C52 72.9(2) . . . . ?
C56 C51 C52 C53 -0.6(3) . . . . ?
C6 C51 C52 C53 176.01(17) . . . . ?
C51 C52 C53 C54 0.7(3) . . . . ?
C52 C53 C54 C55 -0.1(3) . . . . ?
C53 C54 C55 C56 -0.7(3) . . . . ?
C52 C51 C56 C55 -0.2(3) . . . . ?
C6 C51 C56 C55 -176.75(18) . . . . ?
C54 C55 C56 C51 0.9(3) . . . . ?
O2 C6 C61 C66 116.36(19) . . . . ?
C51 C6 C61 C66 5.6(3) . . . . ?
C5 C6 C61 C66 -131.66(19) . . . . ?
O2 C6 C61 C62 -55.61(18) . . . . ?
C51 C6 C61 C62 -166.38(15) . . . . ?
C5 C6 C61 C62 56.37(19) . . . . ?
C66 C61 C62 C63 -2.6(3) . . . . ?
C6 C61 C62 C63 170.03(16) . . . . ?
C66 C61 C62 C1 -175.73(16) . . . . ?
C6 C61 C62 C1 -3.1(2) . . . . ?
O1 C1 C62 C63 -113.20(19) . . . . ?
C11 C1 C62 C63 -2.0(3) . . . . ?
C2 C1 C62 C63 134.63(18) . . . . ?
O1 C1 C62 C61 59.39(18) . . . . ?
C11 C1 C62 C61 170.63(15) . . . . ?
C2 C1 C62 C61 -52.8(2) . . . . ?
C61 C62 C63 C64 4.2(3) . . . . ?
C1 C62 C63 C64 176.28(17) . . . . ?
C62 C63 C64 C65 -2.4(3) . . . . ?
C63 C64 C65 C66 -0.9(3) . . . . ?
C62 C61 C66 C65 -0.8(3) . . . . ?
C6 C61 C66 C65 -172.22(18) . . . . ?
C64 C65 C66 C61 2.5(3) . . . . ?

_refine_diff_density_max         0.172
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.041

####################################################################### 
# 
# 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_gxi3_sq
_database_code_depnum_ccdc_archive 'CCDC 1821076'
_audit_update_record             
;
2018-01-31 deposited with the CCDC.
2018-05-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            'TARO2 in manuscript'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H24 N4 O2'
_chemical_formula_weight         568.61

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      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'

_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'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'

_cell_length_a                   29.9853(18)
_cell_length_b                   29.9853(18)
_cell_length_c                   14.2542(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12816.2(17)
_cell_formula_units_Z            16
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    2599
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      18.00

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_F_000             4736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.074
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9064
_exptl_absorpt_correction_T_max  0.9579
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS microsource'
_diffrn_measurement_device_type  'Bruker APEX-II Quazar area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52616
_diffrn_reflns_av_unetI/netI     0.1045
_diffrn_reflns_av_R_equivalents  0.1772
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         0.960
_diffrn_reflns_theta_max         20.385
_diffrn_reflns_theta_full        20.385
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6330
_reflns_number_gt                3410
_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. 
  
 Structure factors included contributions from the .fab file. 
  
 _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'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0987P)²+13.8950P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6330
_refine_ls_number_parameters     793
_refine_ls_number_restraints     780
_refine_ls_R_factor_all          0.1398
_refine_ls_R_factor_gt           0.0704
_refine_ls_wR_factor_ref         0.2181
_refine_ls_wR_factor_gt          0.1774
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      0.982
_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
O1_1 O 0.63497(15) 0.45329(15) 0.6176(3) 0.0386(13) Uani 1 1 d . . . . .
O2_1 O 0.65769(15) 0.48496(15) 0.6796(3) 0.0363(12) Uani 1 1 d . . . . .
C1_1 C 0.6320(2) 0.4712(2) 0.5210(5) 0.0329(16) Uani 1 1 d . . . . .
C2_1 C 0.6795(2) 0.4833(2) 0.4928(5) 0.0331(17) Uani 1 1 d . . . . .
C3_1 C 0.7062(2) 0.4628(2) 0.4265(5) 0.0342(17) Uani 1 1 d . . . . .
C4_1 C 0.7375(2) 0.5378(2) 0.5322(5) 0.0335(17) Uani 1 1 d . . . . .
C5_1 C 0.6965(2) 0.5190(2) 0.5506(5) 0.0309(17) Uani 1 1 d . . . . .
C6_1 C 0.6650(2) 0.5292(2) 0.6343(5) 0.0319(16) Uani 1 1 d . . . . .
C12_1 C 0.5921(2) 0.3963(2) 0.5104(5) 0.041(2) Uani 1 1 d . . . . .
H12_1 H 0.597019 0.391320 0.575451 0.049 Uiso 1 1 calc R U . . .
C11_1 C 0.6073(2) 0.4349(2) 0.4681(5) 0.0336(17) Uani 1 1 d . . . . .
C13_1 C 0.5697(2) 0.3650(3) 0.4569(6) 0.047(2) Uani 1 1 d . . . . .
H13_1 H 0.559735 0.338516 0.486925 0.056 Uiso 1 1 calc R U . . .
N14_1 N 0.5614(2) 0.3699(2) 0.3659(5) 0.0478(18) Uani 1 1 d . . . . .
C15_1 C 0.5749(2) 0.4080(3) 0.3259(6) 0.047(2) Uani 1 1 d . . . . .
H15_1 H 0.568859 0.412617 0.261150 0.057 Uiso 1 1 calc R U . . .
C16_1 C 0.5970(2) 0.4406(2) 0.3741(5) 0.0369(18) Uani 1 1 d . . . . .
H16_1 H 0.605299 0.467370 0.343021 0.044 Uiso 1 1 calc R U . . .
C21_1 C 0.6941(2) 0.4224(2) 0.3716(6) 0.0395(19) Uani 1 1 d . . . . .
C22_1 C 0.6924(3) 0.3816(3) 0.4125(7) 0.061(2) Uani 1 1 d . . . . .
H22_1 H 0.698107 0.378409 0.477680 0.073 Uiso 1 1 calc R U . . .
C23_1 C 0.6820(3) 0.3437(3) 0.3567(7) 0.072(3) Uani 1 1 d . . . . .
H23_1 H 0.680282 0.315176 0.385529 0.086 Uiso 1 1 calc R U . . .
N24_1 N 0.6745(3) 0.3474(3) 0.2647(7) 0.084(3) Uani 1 1 d . . . . .
C25_1 C 0.6777(3) 0.3870(3) 0.2253(7) 0.066(3) Uani 1 1 d . . . . .
H25_1 H 0.673140 0.389468 0.159543 0.079 Uiso 1 1 calc R U . . .
C26_1 C 0.6872(3) 0.4244(3) 0.2752(6) 0.052(2) Uani 1 1 d . . . . .
H26_1 H 0.689235 0.452312 0.243817 0.063 Uiso 1 1 calc R U . . .
C31_1 C 0.7497(2) 0.4816(2) 0.4094(5) 0.0343(18) Uani 1 1 d . . . . .
C32_1 C 0.7647(2) 0.5200(2) 0.4576(5) 0.0328(17) Uani 1 1 d . . . . .
C33_1 C 0.8066(2) 0.5384(3) 0.4357(5) 0.0405(19) Uani 1 1 d . . . . .
H33_1 H 0.816107 0.564744 0.466856 0.049 Uiso 1 1 calc R U . . .
C34_1 C 0.8337(2) 0.5191(3) 0.3703(5) 0.044(2) Uani 1 1 d . . . . .
H34_1 H 0.861882 0.532060 0.356483 0.053 Uiso 1 1 calc R U . . .
C35_1 C 0.8201(2) 0.4804(3) 0.3237(5) 0.045(2) Uani 1 1 d . . . . .
H35_1 H 0.839167 0.466873 0.278673 0.053 Uiso 1 1 calc R U . . .
C36_1 C 0.7795(2) 0.4621(2) 0.3430(5) 0.040(2) Uani 1 1 d . . . . .
H36_1 H 0.770830 0.435595 0.311370 0.049 Uiso 1 1 calc R U . . .
C41_1 C 0.7560(2) 0.5771(2) 0.5813(5) 0.0334(18) Uani 1 1 d . . . . .
C42_1 C 0.7846(2) 0.5733(3) 0.6591(5) 0.0408(19) Uani 1 1 d . . . . .
H42_1 H 0.792235 0.544686 0.683010 0.049 Uiso 1 1 calc R U . . .
C43_1 C 0.8013(2) 0.6112(3) 0.7005(6) 0.047(2) Uani 1 1 d . . . . .
H43_1 H 0.819968 0.607786 0.753823 0.056 Uiso 1 1 calc R U . . .
N44_1 N 0.7931(2) 0.6522(2) 0.6707(5) 0.0574(19) Uani 1 1 d . . . . .
C45_1 C 0.7668(3) 0.6558(3) 0.5957(6) 0.058(2) Uani 1 1 d . . . . .
H45_1 H 0.760799 0.684769 0.571935 0.070 Uiso 1 1 calc R U . . .
C46_1 C 0.7478(3) 0.6196(3) 0.5503(5) 0.048(2) Uani 1 1 d . . . . .
H46_1 H 0.728965 0.624286 0.497539 0.057 Uiso 1 1 calc R U . . .
C51_1 C 0.6839(2) 0.5554(2) 0.7167(5) 0.0335(17) Uani 1 1 d . . . . .
C52_1 C 0.7014(2) 0.5345(3) 0.7952(5) 0.0421(19) Uani 1 1 d . . . . .
H52_1 H 0.703645 0.502936 0.796847 0.051 Uiso 1 1 calc R U . . .
C53_1 C 0.7154(2) 0.5593(3) 0.8707(5) 0.046(2) Uani 1 1 d . . . . .
H53_1 H 0.727153 0.544043 0.923561 0.055 Uiso 1 1 calc R U . . .
N54_1 N 0.7134(2) 0.6040(2) 0.8737(5) 0.0508(18) Uani 1 1 d . . . . .
C55_1 C 0.6974(2) 0.6240(3) 0.7957(6) 0.048(2) Uani 1 1 d . . . . .
H55_1 H 0.696197 0.655667 0.794971 0.057 Uiso 1 1 calc R U . . .
C56_1 C 0.6827(2) 0.6016(3) 0.7175(6) 0.044(2) Uani 1 1 d . . . . .
H56_1 H 0.671944 0.617635 0.664580 0.052 Uiso 1 1 calc R U . . .
C61_1 C 0.6203(2) 0.5433(2) 0.5950(5) 0.0313(16) Uani 1 1 d . . . . .
C62_1 C 0.6026(2) 0.5127(2) 0.5318(5) 0.0346(17) Uani 1 1 d . . . . .
C63_1 C 0.5612(2) 0.5198(2) 0.4932(5) 0.0374(19) Uani 1 1 d . . . . .
H63_1 H 0.549302 0.499167 0.449331 0.045 Uiso 1 1 calc R U . . .
C64_1 C 0.5366(2) 0.5574(3) 0.5185(6) 0.044(2) Uani 1 1 d . . . . .
H64_1 H 0.508092 0.562543 0.491439 0.053 Uiso 1 1 calc R U . . .
C65_1 C 0.5535(2) 0.5870(2) 0.5824(5) 0.0381(19) Uani 1 1 d . . . . .
H65_1 H 0.536781 0.612698 0.598942 0.046 Uiso 1 1 calc R U . . .
C66_1 C 0.5950(2) 0.5798(2) 0.6234(5) 0.0358(19) Uani 1 1 d . . . . .
H66_1 H 0.605860 0.599488 0.670237 0.043 Uiso 1 1 calc R U . . .
O1_2 O 0.96772(15) 0.39666(16) -0.1152(3) 0.0454(13) Uani 1 1 d . . . . .
O2_2 O 1.00510(15) 0.38678(16) -0.1789(3) 0.0407(13) Uani 1 1 d . . . . .
C1_2 C 0.9768(2) 0.3792(2) -0.0209(5) 0.0360(17) Uani 1 1 d . . . . .
C2_2 C 1.0211(2) 0.3984(2) 0.0074(5) 0.0335(17) Uani 1 1 d . . . . .
C3_2 C 1.0300(2) 0.4299(2) 0.0760(5) 0.0295(16) Uani 1 1 d . . . . .
C4_2 C 1.1005(2) 0.3940(2) -0.0341(5) 0.0313(17) Uani 1 1 d . . . . .
C5_2 C 1.0570(2) 0.3829(2) -0.0523(5) 0.0302(16) Uani 1 1 d . . . . .
C6_2 C 1.0387(2) 0.3568(2) -0.1360(5) 0.0338(16) Uani 1 1 d . . . . .
C11_2 C 0.9350(2) 0.3895(3) 0.0337(6) 0.046(2) Uani 1 1 d . . . . .
C12_2 C 0.8974(3) 0.4066(3) -0.0080(7) 0.077(3) Uani 1 1 d . . . . .
H12_2 H 0.897474 0.414918 -0.072295 0.092 Uiso 1 1 calc R U . . .
C13_2 C 0.8602(3) 0.4115(5) 0.0449(8) 0.129(5) Uani 1 1 d . . . . .
H13_2 H 0.834503 0.423282 0.014811 0.154 Uiso 1 1 calc R U . . .
N14_2 N 0.8565(3) 0.4011(4) 0.1352(7) 0.116(4) Uani 1 1 d . . . . .
C15_2 C 0.8925(3) 0.3840(3) 0.1754(7) 0.071(3) Uani 1 1 d . . . . .
H15_2 H 0.891051 0.375701 0.239663 0.086 Uiso 1 1 calc R U . . .
C16_2 C 0.9319(3) 0.3780(2) 0.1278(6) 0.047(2) Uani 1 1 d . . . . .
H16_2 H 0.957030 0.365855 0.159389 0.056 Uiso 1 1 calc R U . . .
C21_2 C 0.9949(2) 0.4533(2) 0.1315(5) 0.0312(17) Uani 1 1 d . . . . .
C22_2 C 0.9645(2) 0.4805(2) 0.0892(6) 0.046(2) Uani 1 1 d . . . . .
H22_2 H 0.964977 0.484442 0.023046 0.055 Uiso 1 1 calc R U . . .
C23_2 C 0.9328(3) 0.5024(3) 0.1436(7) 0.065(3) Uani 1 1 d . . . . .
H23_2 H 0.911551 0.520628 0.112296 0.078 Uiso 1 1 calc R U . . .
N24_2 N 0.9302(2) 0.4996(2) 0.2369(6) 0.062(2) Uani 1 1 d . . . . .
C25_2 C 0.9596(3) 0.4730(3) 0.2759(6) 0.055(2) Uani 1 1 d . . . . .
H25_2 H 0.958459 0.469511 0.342059 0.066 Uiso 1 1 calc R U . . .
C26_2 C 0.9919(2) 0.4500(2) 0.2282(5) 0.0410(19) Uani 1 1 d . . . . .
H26_2 H 1.012322 0.431685 0.261651 0.049 Uiso 1 1 calc R U . . .
C31_2 C 1.0757(2) 0.4433(2) 0.0929(5) 0.0319(17) Uani 1 1 d . . . . .
C32_2 C 1.1107(2) 0.4243(2) 0.0410(5) 0.0321(17) Uani 1 1 d . . . . .
C33_2 C 1.1547(2) 0.4374(2) 0.0603(5) 0.042(2) Uani 1 1 d . . . . .
H33_2 H 1.178367 0.423517 0.027217 0.050 Uiso 1 1 calc R U . . .
C34_2 C 1.1645(2) 0.4691(2) 0.1243(5) 0.041(2) Uani 1 1 d . . . . .
H34_2 H 1.194567 0.477583 0.135039 0.049 Uiso 1 1 calc R U . . .
C35_2 C 1.1300(2) 0.4895(2) 0.1747(5) 0.042(2) Uani 1 1 d . . . . .
H35_2 H 1.136547 0.511989 0.219522 0.050 Uiso 1 1 calc R U . . .
C36_2 C 1.0869(2) 0.4768(2) 0.1591(5) 0.042(2) Uani 1 1 d . . . . .
H36_2 H 1.063756 0.490852 0.193571 0.050 Uiso 1 1 calc R U . . .
C41_2 C 1.1404(2) 0.3771(2) -0.0878(5) 0.0325(17) Uani 1 1 d . . . . .
C42_2 C 1.1578(2) 0.4001(2) -0.1639(5) 0.0356(18) Uani 1 1 d . . . . .
H42_2 H 1.144127 0.426676 -0.185895 0.043 Uiso 1 1 calc R U . . .
C43_2 C 1.1950(2) 0.3835(3) -0.2062(6) 0.048(2) Uani 1 1 d . . . . .
H43_2 H 1.206012 0.399213 -0.259170 0.058 Uiso 1 1 calc R U . . .
N44_2 N 1.2173(2) 0.3471(2) -0.1798(5) 0.0499(18) Uani 1 1 d . . . . .
C45_2 C 1.2010(3) 0.3261(3) -0.1056(6) 0.054(2) Uani 1 1 d . . . . .
H45_2 H 1.216574 0.300554 -0.083702 0.065 Uiso 1 1 calc R U . . .
C46_2 C 1.1627(2) 0.3389(2) -0.0572(5) 0.043(2) Uani 1 1 d . . . . .
H46_2 H 1.152088 0.322129 -0.005193 0.052 Uiso 1 1 calc R U . . .
C51_2 C 1.0692(2) 0.3491(2) -0.2185(5) 0.0344(17) Uani 1 1 d . . . . .
C52_2 C 1.0702(2) 0.3777(2) -0.2957(5) 0.0386(19) Uani 1 1 d . . . . .
H52_2 H 1.051445 0.403284 -0.296607 0.046 Uiso 1 1 calc R U . . .
C53_2 C 1.0980(2) 0.3692(3) -0.3706(5) 0.043(2) Uani 1 1 d . . . . .
H53_2 H 1.097714 0.389460 -0.421871 0.052 Uiso 1 1 calc R U . . .
N54_2 N 1.1252(2) 0.3342(2) -0.3750(5) 0.0492(17) Uani 1 1 d . . . . .
C55_2 C 1.1251(3) 0.3074(3) -0.3009(6) 0.046(2) Uani 1 1 d . . . . .
H55_2 H 1.144703 0.282583 -0.301687 0.056 Uiso 1 1 calc R U . . .
C56_2 C 1.0988(2) 0.3131(2) -0.2238(5) 0.0348(18) Uani 1 1 d . . . . .
H56_2 H 1.100563 0.292423 -0.173389 0.042 Uiso 1 1 calc R U . . .
C61_2 C 1.0130(2) 0.3164(2) -0.1008(5) 0.0366(18) Uani 1 1 d . . . . .
C62_2 C 0.9811(2) 0.3283(2) -0.0339(5) 0.0394(18) Uani 1 1 d . . . . .
C63_2 C 0.9532(3) 0.2967(3) 0.0024(6) 0.056(2) Uani 1 1 d . . . . .
H63_2 H 0.930302 0.305087 0.044874 0.067 Uiso 1 1 calc R U . . .
C64_2 C 0.9582(3) 0.2525(3) -0.0225(7) 0.070(3) Uani 1 1 d . . . . .
H64_2 H 0.940120 0.230333 0.006045 0.084 Uiso 1 1 calc R U . . .
C65_2 C 0.9896(3) 0.2405(3) -0.0890(6) 0.060(2) Uani 1 1 d . . . . .
H65_2 H 0.992602 0.210162 -0.106874 0.072 Uiso 1 1 calc R U . . .
C66_2 C 1.0164(2) 0.2723(2) -0.1291(5) 0.045(2) Uani 1 1 d . . . . .
H66_2 H 1.037278 0.264087 -0.176254 0.053 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
O1_1 O2_1 1.465(6) . ?
O1_1 C1_1 1.481(8) . ?
O2_1 C6_1 1.491(8) . ?
C1_1 C11_1 1.517(10) . ?
C1_1 C2_1 1.524(9) . ?
C1_1 C62_1 1.533(9) . ?
C2_1 C3_1 1.383(9) . ?
C2_1 C5_1 1.444(9) . ?
C3_1 C31_1 1.442(9) . ?
C3_1 C21_1 1.488(10) . ?
C4_1 C5_1 1.376(9) . ?
C4_1 C32_1 1.442(9) . ?
C4_1 C41_1 1.479(9) . ?
C5_1 C6_1 1.553(9) . ?
C6_1 C61_1 1.513(9) . ?
C6_1 C51_1 1.522(9) . ?
C12_1 C11_1 1.382(9) . ?
C12_1 C13_1 1.383(10) . ?
C12_1 H12_1 0.9500 . ?
C11_1 C16_1 1.386(9) . ?
C13_1 N14_1 1.330(9) . ?
C13_1 H13_1 0.9500 . ?
N14_1 C15_1 1.341(9) . ?
C15_1 C16_1 1.365(10) . ?
C15_1 H15_1 0.9500 . ?
C16_1 H16_1 0.9500 . ?
C21_1 C22_1 1.354(10) . ?
C21_1 C26_1 1.391(10) . ?
C22_1 C23_1 1.422(11) . ?
C22_1 H22_1 0.9500 . ?
C23_1 N24_1 1.335(11) . ?
C23_1 H23_1 0.9500 . ?
N24_1 C25_1 1.317(11) . ?
C25_1 C26_1 1.359(10) . ?
C25_1 H25_1 0.9500 . ?
C26_1 H26_1 0.9500 . ?
C31_1 C32_1 1.414(10) . ?
C31_1 C36_1 1.427(9) . ?
C32_1 C33_1 1.407(9) . ?
C33_1 C34_1 1.366(10) . ?
C33_1 H33_1 0.9500 . ?
C34_1 C35_1 1.399(10) . ?
C34_1 H34_1 0.9500 . ?
C35_1 C36_1 1.364(9) . ?
C35_1 H35_1 0.9500 . ?
C36_1 H36_1 0.9500 . ?
C41_1 C46_1 1.372(9) . ?
C41_1 C42_1 1.406(9) . ?
C42_1 C43_1 1.377(10) . ?
C42_1 H42_1 0.9500 . ?
C43_1 N44_1 1.324(9) . ?
C43_1 H43_1 0.9500 . ?
N44_1 C45_1 1.332(10) . ?
C45_1 C46_1 1.386(10) . ?
C45_1 H45_1 0.9500 . ?
C46_1 H46_1 0.9500 . ?
C51_1 C52_1 1.385(10) . ?
C51_1 C56_1 1.387(9) . ?
C52_1 C53_1 1.375(10) . ?
C52_1 H52_1 0.9500 . ?
C53_1 N54_1 1.341(9) . ?
C53_1 H53_1 0.9500 . ?
N54_1 C55_1 1.352(9) . ?
C55_1 C56_1 1.374(10) . ?
C55_1 H55_1 0.9500 . ?
C56_1 H56_1 0.9500 . ?
C61_1 C62_1 1.390(9) . ?
C61_1 C66_1 1.393(9) . ?
C62_1 C63_1 1.375(9) . ?
C63_1 C64_1 1.395(9) . ?
C63_1 H63_1 0.9500 . ?
C64_1 C65_1 1.368(10) . ?
C64_1 H64_1 0.9500 . ?
C65_1 C66_1 1.390(9) . ?
C65_1 H65_1 0.9500 . ?
C66_1 H66_1 0.9500 . ?
O1_2 C1_2 1.469(8) . ?
O1_2 O2_2 1.473(6) . ?
O2_2 C6_2 1.483(8) . ?
C1_2 C2_2 1.503(9) . ?
C1_2 C11_2 1.507(10) . ?
C1_2 C62_2 1.541(10) . ?
C2_2 C3_2 1.386(9) . ?
C2_2 C5_2 1.448(9) . ?
C3_2 C31_2 1.449(9) . ?
C3_2 C21_2 1.491(9) . ?
C4_2 C5_2 1.371(9) . ?
C4_2 C32_2 1.437(9) . ?
C4_2 C41_2 1.509(9) . ?
C5_2 C6_2 1.528(9) . ?
C6_2 C51_2 1.507(9) . ?
C6_2 C61_2 1.520(10) . ?
C11_2 C12_2 1.376(10) . ?
C11_2 C16_2 1.389(10) . ?
C12_2 C13_2 1.354(12) . ?
C12_2 H12_2 0.9500 . ?
C13_2 N14_2 1.329(13) . ?
C13_2 H13_2 0.9500 . ?
N14_2 C15_2 1.326(12) . ?
C15_2 C16_2 1.374(10) . ?
C15_2 H15_2 0.9500 . ?
C16_2 H16_2 0.9500 . ?
C21_2 C22_2 1.364(9) . ?
C21_2 C26_2 1.385(9) . ?
C22_2 C23_2 1.393(10) . ?
C22_2 H22_2 0.9500 . ?
C23_2 N24_2 1.334(10) . ?
C23_2 H23_2 0.9500 . ?
N24_2 C25_2 1.312(10) . ?
C25_2 C26_2 1.369(10) . ?
C25_2 H25_2 0.9500 . ?
C26_2 H26_2 0.9500 . ?
C31_2 C32_2 1.405(9) . ?
C31_2 C36_2 1.418(9) . ?
C32_2 C33_2 1.402(9) . ?
C33_2 C34_2 1.350(9) . ?
C33_2 H33_2 0.9500 . ?
C34_2 C35_2 1.398(9) . ?
C34_2 H34_2 0.9500 . ?
C35_2 C36_2 1.364(9) . ?
C35_2 H35_2 0.9500 . ?
C36_2 H36_2 0.9500 . ?
C41_2 C42_2 1.387(9) . ?
C41_2 C46_2 1.396(9) . ?
C42_2 C43_2 1.362(9) . ?
C42_2 H42_2 0.9500 . ?
C43_2 N44_2 1.333(9) . ?
C43_2 H43_2 0.9500 . ?
N44_2 C45_2 1.325(9) . ?
C45_2 C46_2 1.393(10) . ?
C45_2 H45_2 0.9500 . ?
C46_2 H46_2 0.9500 . ?
C51_2 C52_2 1.394(9) . ?
C51_2 C56_2 1.401(9) . ?
C52_2 C53_2 1.379(10) . ?
C52_2 H52_2 0.9500 . ?
C53_2 N54_2 1.332(9) . ?
C53_2 H53_2 0.9500 . ?
N54_2 C55_2 1.325(9) . ?
C55_2 C56_2 1.363(9) . ?
C55_2 H55_2 0.9500 . ?
C56_2 H56_2 0.9500 . ?
C61_2 C66_2 1.386(9) . ?
C61_2 C62_2 1.399(9) . ?
C62_2 C63_2 1.366(10) . ?
C63_2 C64_2 1.378(10) . ?
C63_2 H63_2 0.9500 . ?
C64_2 C65_2 1.383(11) . ?
C64_2 H64_2 0.9500 . ?
C65_2 C66_2 1.372(10) . ?
C65_2 H65_2 0.9500 . ?
C66_2 H66_2 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
O2_1 O1_1 C1_1 110.7(4) . . ?
O1_1 O2_1 C6_1 112.6(4) . . ?
O1_1 C1_1 C11_1 103.4(5) . . ?
O1_1 C1_1 C2_1 106.0(5) . . ?
C11_1 C1_1 C2_1 119.8(6) . . ?
O1_1 C1_1 C62_1 103.6(5) . . ?
C11_1 C1_1 C62_1 110.5(6) . . ?
C2_1 C1_1 C62_1 111.8(6) . . ?
C3_1 C2_1 C5_1 121.0(7) . . ?
C3_1 C2_1 C1_1 127.9(7) . . ?
C5_1 C2_1 C1_1 110.9(6) . . ?
C2_1 C3_1 C31_1 117.7(7) . . ?
C2_1 C3_1 C21_1 125.5(7) . . ?
C31_1 C3_1 C21_1 116.7(6) . . ?
C5_1 C4_1 C32_1 119.6(6) . . ?
C5_1 C4_1 C41_1 124.8(6) . . ?
C32_1 C4_1 C41_1 115.6(6) . . ?
C4_1 C5_1 C2_1 120.7(6) . . ?
C4_1 C5_1 C6_1 127.6(6) . . ?
C2_1 C5_1 C6_1 111.6(6) . . ?
O2_1 C6_1 C61_1 106.2(5) . . ?
O2_1 C6_1 C51_1 100.4(5) . . ?
C61_1 C6_1 C51_1 118.1(6) . . ?
O2_1 C6_1 C5_1 104.4(5) . . ?
C61_1 C6_1 C5_1 108.0(6) . . ?
C51_1 C6_1 C5_1 117.9(6) . . ?
C11_1 C12_1 C13_1 119.2(7) . . ?
C11_1 C12_1 H12_1 120.4 . . ?
C13_1 C12_1 H12_1 120.4 . . ?
C12_1 C11_1 C16_1 116.9(7) . . ?
C12_1 C11_1 C1_1 123.0(7) . . ?
C16_1 C11_1 C1_1 120.1(7) . . ?
N14_1 C13_1 C12_1 123.7(7) . . ?
N14_1 C13_1 H13_1 118.2 . . ?
C12_1 C13_1 H13_1 118.2 . . ?
C13_1 N14_1 C15_1 116.9(7) . . ?
N14_1 C15_1 C16_1 122.9(8) . . ?
N14_1 C15_1 H15_1 118.6 . . ?
C16_1 C15_1 H15_1 118.6 . . ?
C15_1 C16_1 C11_1 120.5(7) . . ?
C15_1 C16_1 H16_1 119.8 . . ?
C11_1 C16_1 H16_1 119.8 . . ?
C22_1 C21_1 C26_1 117.4(8) . . ?
C22_1 C21_1 C3_1 121.2(8) . . ?
C26_1 C21_1 C3_1 121.3(7) . . ?
C21_1 C22_1 C23_1 119.3(9) . . ?
C21_1 C22_1 H22_1 120.4 . . ?
C23_1 C22_1 H22_1 120.4 . . ?
N24_1 C23_1 C22_1 121.3(9) . . ?
N24_1 C23_1 H23_1 119.3 . . ?
C22_1 C23_1 H23_1 119.3 . . ?
C25_1 N24_1 C23_1 118.7(9) . . ?
N24_1 C25_1 C26_1 122.5(9) . . ?
N24_1 C25_1 H25_1 118.8 . . ?
C26_1 C25_1 H25_1 118.8 . . ?
C25_1 C26_1 C21_1 120.7(9) . . ?
C25_1 C26_1 H26_1 119.6 . . ?
C21_1 C26_1 H26_1 119.6 . . ?
C32_1 C31_1 C36_1 117.1(7) . . ?
C32_1 C31_1 C3_1 121.6(7) . . ?
C36_1 C31_1 C3_1 121.3(7) . . ?
C33_1 C32_1 C31_1 119.7(7) . . ?
C33_1 C32_1 C4_1 121.5(7) . . ?
C31_1 C32_1 C4_1 118.7(6) . . ?
C34_1 C33_1 C32_1 121.1(7) . . ?
C34_1 C33_1 H33_1 119.4 . . ?
C32_1 C33_1 H33_1 119.4 . . ?
C33_1 C34_1 C35_1 120.1(7) . . ?
C33_1 C34_1 H34_1 119.9 . . ?
C35_1 C34_1 H34_1 119.9 . . ?
C36_1 C35_1 C34_1 119.9(7) . . ?
C36_1 C35_1 H35_1 120.1 . . ?
C34_1 C35_1 H35_1 120.1 . . ?
C35_1 C36_1 C31_1 121.9(7) . . ?
C35_1 C36_1 H36_1 119.1 . . ?
C31_1 C36_1 H36_1 119.1 . . ?
C46_1 C41_1 C42_1 116.1(7) . . ?
C46_1 C41_1 C4_1 121.3(7) . . ?
C42_1 C41_1 C4_1 122.5(7) . . ?
C43_1 C42_1 C41_1 119.5(7) . . ?
C43_1 C42_1 H42_1 120.3 . . ?
C41_1 C42_1 H42_1 120.3 . . ?
N44_1 C43_1 C42_1 124.3(8) . . ?
N44_1 C43_1 H43_1 117.9 . . ?
C42_1 C43_1 H43_1 117.9 . . ?
C43_1 N44_1 C45_1 116.2(7) . . ?
N44_1 C45_1 C46_1 123.8(8) . . ?
N44_1 C45_1 H45_1 118.1 . . ?
C46_1 C45_1 H45_1 118.1 . . ?
C41_1 C46_1 C45_1 120.1(7) . . ?
C41_1 C46_1 H46_1 119.9 . . ?
C45_1 C46_1 H46_1 119.9 . . ?
C52_1 C51_1 C56_1 117.0(7) . . ?
C52_1 C51_1 C6_1 122.0(7) . . ?
C56_1 C51_1 C6_1 120.9(7) . . ?
C53_1 C52_1 C51_1 120.3(8) . . ?
C53_1 C52_1 H52_1 119.9 . . ?
C51_1 C52_1 H52_1 119.9 . . ?
N54_1 C53_1 C52_1 123.5(8) . . ?
N54_1 C53_1 H53_1 118.3 . . ?
C52_1 C53_1 H53_1 118.3 . . ?
C53_1 N54_1 C55_1 115.7(7) . . ?
N54_1 C55_1 C56_1 124.4(8) . . ?
N54_1 C55_1 H55_1 117.8 . . ?
C56_1 C55_1 H55_1 117.8 . . ?
C55_1 C56_1 C51_1 119.1(8) . . ?
C55_1 C56_1 H56_1 120.4 . . ?
C51_1 C56_1 H56_1 120.4 . . ?
C62_1 C61_1 C66_1 119.8(7) . . ?
C62_1 C61_1 C6_1 113.2(6) . . ?
C66_1 C61_1 C6_1 126.5(7) . . ?
C63_1 C62_1 C61_1 120.1(7) . . ?
C63_1 C62_1 C1_1 127.3(7) . . ?
C61_1 C62_1 C1_1 112.3(6) . . ?
C62_1 C63_1 C64_1 120.0(7) . . ?
C62_1 C63_1 H63_1 120.0 . . ?
C64_1 C63_1 H63_1 120.0 . . ?
C65_1 C64_1 C63_1 120.0(7) . . ?
C65_1 C64_1 H64_1 120.0 . . ?
C63_1 C64_1 H64_1 120.0 . . ?
C64_1 C65_1 C66_1 120.7(7) . . ?
C64_1 C65_1 H65_1 119.6 . . ?
C66_1 C65_1 H65_1 119.6 . . ?
C65_1 C66_1 C61_1 119.2(7) . . ?
C65_1 C66_1 H66_1 120.4 . . ?
C61_1 C66_1 H66_1 120.4 . . ?
C1_2 O1_2 O2_2 110.6(4) . . ?
O1_2 O2_2 C6_2 112.6(5) . . ?
O1_2 C1_2 C2_2 105.8(6) . . ?
O1_2 C1_2 C11_2 104.1(6) . . ?
C2_2 C1_2 C11_2 121.2(6) . . ?
O1_2 C1_2 C62_2 105.0(5) . . ?
C2_2 C1_2 C62_2 109.8(6) . . ?
C11_2 C1_2 C62_2 109.5(6) . . ?
C3_2 C2_2 C5_2 119.4(6) . . ?
C3_2 C2_2 C1_2 128.4(6) . . ?
C5_2 C2_2 C1_2 112.0(6) . . ?
C2_2 C3_2 C31_2 119.3(6) . . ?
C2_2 C3_2 C21_2 124.0(6) . . ?
C31_2 C3_2 C21_2 116.7(6) . . ?
C5_2 C4_2 C32_2 119.9(6) . . ?
C5_2 C4_2 C41_2 125.2(6) . . ?
C32_2 C4_2 C41_2 114.9(6) . . ?
C4_2 C5_2 C2_2 121.1(7) . . ?
C4_2 C5_2 C6_2 127.8(6) . . ?
C2_2 C5_2 C6_2 110.9(6) . . ?
O2_2 C6_2 C51_2 100.5(5) . . ?
O2_2 C6_2 C61_2 106.0(5) . . ?
C51_2 C6_2 C61_2 116.3(6) . . ?
O2_2 C6_2 C5_2 104.8(5) . . ?
C51_2 C6_2 C5_2 118.0(6) . . ?
C61_2 C6_2 C5_2 109.4(6) . . ?
C12_2 C11_2 C16_2 117.0(8) . . ?
C12_2 C11_2 C1_2 122.5(8) . . ?
C16_2 C11_2 C1_2 120.3(7) . . ?
C13_2 C12_2 C11_2 118.4(10) . . ?
C13_2 C12_2 H12_2 120.8 . . ?
C11_2 C12_2 H12_2 120.8 . . ?
N14_2 C13_2 C12_2 125.6(10) . . ?
N14_2 C13_2 H13_2 117.2 . . ?
C12_2 C13_2 H13_2 117.2 . . ?
C15_2 N14_2 C13_2 116.2(9) . . ?
N14_2 C15_2 C16_2 122.5(10) . . ?
N14_2 C15_2 H15_2 118.7 . . ?
C16_2 C15_2 H15_2 118.7 . . ?
C15_2 C16_2 C11_2 120.2(8) . . ?
C15_2 C16_2 H16_2 119.9 . . ?
C11_2 C16_2 H16_2 119.9 . . ?
C22_2 C21_2 C26_2 116.1(7) . . ?
C22_2 C21_2 C3_2 121.2(7) . . ?
C26_2 C21_2 C3_2 122.7(7) . . ?
C21_2 C22_2 C23_2 119.5(8) . . ?
C21_2 C22_2 H22_2 120.3 . . ?
C23_2 C22_2 H22_2 120.3 . . ?
N24_2 C23_2 C22_2 124.4(8) . . ?
N24_2 C23_2 H23_2 117.8 . . ?
C22_2 C23_2 H23_2 117.8 . . ?
C25_2 N24_2 C23_2 115.0(7) . . ?
N24_2 C25_2 C26_2 124.8(8) . . ?
N24_2 C25_2 H25_2 117.6 . . ?
C26_2 C25_2 H25_2 117.6 . . ?
C25_2 C26_2 C21_2 120.3(8) . . ?
C25_2 C26_2 H26_2 119.9 . . ?
C21_2 C26_2 H26_2 119.9 . . ?
C32_2 C31_2 C36_2 117.5(7) . . ?
C32_2 C31_2 C3_2 120.4(7) . . ?
C36_2 C31_2 C3_2 122.1(6) . . ?
C33_2 C32_2 C31_2 118.9(7) . . ?
C33_2 C32_2 C4_2 121.7(7) . . ?
C31_2 C32_2 C4_2 119.3(6) . . ?
C34_2 C33_2 C32_2 122.4(7) . . ?
C34_2 C33_2 H33_2 118.8 . . ?
C32_2 C33_2 H33_2 118.8 . . ?
C33_2 C34_2 C35_2 119.6(7) . . ?
C33_2 C34_2 H34_2 120.2 . . ?
C35_2 C34_2 H34_2 120.2 . . ?
C36_2 C35_2 C34_2 119.6(7) . . ?
C36_2 C35_2 H35_2 120.2 . . ?
C34_2 C35_2 H35_2 120.2 . . ?
C35_2 C36_2 C31_2 122.0(7) . . ?
C35_2 C36_2 H36_2 119.0 . . ?
C31_2 C36_2 H36_2 119.0 . . ?
C42_2 C41_2 C46_2 118.2(7) . . ?
C42_2 C41_2 C4_2 121.9(6) . . ?
C46_2 C41_2 C4_2 119.8(7) . . ?
C43_2 C42_2 C41_2 118.2(7) . . ?
C43_2 C42_2 H42_2 120.9 . . ?
C41_2 C42_2 H42_2 120.9 . . ?
N44_2 C43_2 C42_2 125.8(8) . . ?
N44_2 C43_2 H43_2 117.1 . . ?
C42_2 C43_2 H43_2 117.1 . . ?
C45_2 N44_2 C43_2 115.4(7) . . ?
N44_2 C45_2 C46_2 124.6(7) . . ?
N44_2 C45_2 H45_2 117.7 . . ?
C46_2 C45_2 H45_2 117.7 . . ?
C45_2 C46_2 C41_2 117.7(7) . . ?
C45_2 C46_2 H46_2 121.1 . . ?
C41_2 C46_2 H46_2 121.1 . . ?
C52_2 C51_2 C56_2 114.8(7) . . ?
C52_2 C51_2 C6_2 122.3(6) . . ?
C56_2 C51_2 C6_2 122.9(6) . . ?
C53_2 C52_2 C51_2 120.6(7) . . ?
C53_2 C52_2 H52_2 119.7 . . ?
C51_2 C52_2 H52_2 119.7 . . ?
N54_2 C53_2 C52_2 123.5(7) . . ?
N54_2 C53_2 H53_2 118.2 . . ?
C52_2 C53_2 H53_2 118.2 . . ?
C55_2 N54_2 C53_2 116.0(7) . . ?
N54_2 C55_2 C56_2 124.7(7) . . ?
N54_2 C55_2 H55_2 117.7 . . ?
C56_2 C55_2 H55_2 117.7 . . ?
C55_2 C56_2 C51_2 120.3(7) . . ?
C55_2 C56_2 H56_2 119.8 . . ?
C51_2 C56_2 H56_2 119.8 . . ?
C66_2 C61_2 C62_2 119.5(7) . . ?
C66_2 C61_2 C6_2 128.8(7) . . ?
C62_2 C61_2 C6_2 111.6(6) . . ?
C63_2 C62_2 C61_2 120.0(7) . . ?
C63_2 C62_2 C1_2 126.3(7) . . ?
C61_2 C62_2 C1_2 113.0(6) . . ?
C62_2 C63_2 C64_2 120.2(8) . . ?
C62_2 C63_2 H63_2 119.9 . . ?
C64_2 C63_2 H63_2 119.9 . . ?
C63_2 C64_2 C65_2 120.0(8) . . ?
C63_2 C64_2 H64_2 120.0 . . ?
C65_2 C64_2 H64_2 120.0 . . ?
C66_2 C65_2 C64_2 120.3(8) . . ?
C66_2 C65_2 H65_2 119.9 . . ?
C64_2 C65_2 H65_2 119.9 . . ?
C65_2 C66_2 C61_2 119.8(8) . . ?
C65_2 C66_2 H66_2 120.1 . . ?
C61_2 C66_2 H66_2 120.1 . . ?

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
C1_1 O1_1 O2_1 C6_1 9.5(6) . . . . ?
O2_1 O1_1 C1_1 C11_1 -179.1(5) . . . . ?
O2_1 O1_1 C1_1 C2_1 54.1(6) . . . . ?
O2_1 O1_1 C1_1 C62_1 -63.7(6) . . . . ?
O1_1 C1_1 C2_1 C3_1 110.9(7) . . . . ?
C11_1 C1_1 C2_1 C3_1 -5.3(11) . . . . ?
C62_1 C1_1 C2_1 C3_1 -136.9(7) . . . . ?
O1_1 C1_1 C2_1 C5_1 -64.9(7) . . . . ?
C11_1 C1_1 C2_1 C5_1 178.9(6) . . . . ?
C62_1 C1_1 C2_1 C5_1 47.3(8) . . . . ?
C5_1 C2_1 C3_1 C31_1 -7.0(10) . . . . ?
C1_1 C2_1 C3_1 C31_1 177.5(6) . . . . ?
C5_1 C2_1 C3_1 C21_1 172.2(7) . . . . ?
C1_1 C2_1 C3_1 C21_1 -3.3(12) . . . . ?
C32_1 C4_1 C5_1 C2_1 -3.3(10) . . . . ?
C41_1 C4_1 C5_1 C2_1 174.1(7) . . . . ?
C32_1 C4_1 C5_1 C6_1 171.9(6) . . . . ?
C41_1 C4_1 C5_1 C6_1 -10.7(11) . . . . ?
C3_1 C2_1 C5_1 C4_1 9.3(10) . . . . ?
C1_1 C2_1 C5_1 C4_1 -174.5(6) . . . . ?
C3_1 C2_1 C5_1 C6_1 -166.6(6) . . . . ?
C1_1 C2_1 C5_1 C6_1 9.6(8) . . . . ?
O1_1 O2_1 C6_1 C61_1 50.7(6) . . . . ?
O1_1 O2_1 C6_1 C51_1 174.2(4) . . . . ?
O1_1 O2_1 C6_1 C5_1 -63.3(6) . . . . ?
C4_1 C5_1 C6_1 O2_1 -123.7(7) . . . . ?
C2_1 C5_1 C6_1 O2_1 51.9(7) . . . . ?
C4_1 C5_1 C6_1 C61_1 123.6(7) . . . . ?
C2_1 C5_1 C6_1 C61_1 -60.8(7) . . . . ?
C4_1 C5_1 C6_1 C51_1 -13.5(10) . . . . ?
C2_1 C5_1 C6_1 C51_1 162.1(6) . . . . ?
C13_1 C12_1 C11_1 C16_1 2.9(10) . . . . ?
C13_1 C12_1 C11_1 C1_1 179.8(7) . . . . ?
O1_1 C1_1 C11_1 C12_1 1.3(9) . . . . ?
C2_1 C1_1 C11_1 C12_1 118.8(8) . . . . ?
C62_1 C1_1 C11_1 C12_1 -109.0(8) . . . . ?
O1_1 C1_1 C11_1 C16_1 178.1(6) . . . . ?
C2_1 C1_1 C11_1 C16_1 -64.4(9) . . . . ?
C62_1 C1_1 C11_1 C16_1 67.8(8) . . . . ?
C11_1 C12_1 C13_1 N14_1 -0.5(12) . . . . ?
C12_1 C13_1 N14_1 C15_1 -1.7(11) . . . . ?
C13_1 N14_1 C15_1 C16_1 1.2(11) . . . . ?
N14_1 C15_1 C16_1 C11_1 1.3(11) . . . . ?
C12_1 C11_1 C16_1 C15_1 -3.4(10) . . . . ?
C1_1 C11_1 C16_1 C15_1 179.6(6) . . . . ?
C2_1 C3_1 C21_1 C22_1 -72.0(10) . . . . ?
C31_1 C3_1 C21_1 C22_1 107.2(8) . . . . ?
C2_1 C3_1 C21_1 C26_1 112.7(9) . . . . ?
C31_1 C3_1 C21_1 C26_1 -68.1(9) . . . . ?
C26_1 C21_1 C22_1 C23_1 -2.6(11) . . . . ?
C3_1 C21_1 C22_1 C23_1 -178.2(7) . . . . ?
C21_1 C22_1 C23_1 N24_1 1.0(13) . . . . ?
C22_1 C23_1 N24_1 C25_1 1.2(14) . . . . ?
C23_1 N24_1 C25_1 C26_1 -1.7(14) . . . . ?
N24_1 C25_1 C26_1 C21_1 0.0(13) . . . . ?
C22_1 C21_1 C26_1 C25_1 2.2(11) . . . . ?
C3_1 C21_1 C26_1 C25_1 177.7(7) . . . . ?
C2_1 C3_1 C31_1 C32_1 -0.7(10) . . . . ?
C21_1 C3_1 C31_1 C32_1 180.0(6) . . . . ?
C2_1 C3_1 C31_1 C36_1 179.1(6) . . . . ?
C21_1 C3_1 C31_1 C36_1 -0.1(10) . . . . ?
C36_1 C31_1 C32_1 C33_1 3.0(10) . . . . ?
C3_1 C31_1 C32_1 C33_1 -177.1(6) . . . . ?
C36_1 C31_1 C32_1 C4_1 -173.5(6) . . . . ?
C3_1 C31_1 C32_1 C4_1 6.4(10) . . . . ?
C5_1 C4_1 C32_1 C33_1 179.3(6) . . . . ?
C41_1 C4_1 C32_1 C33_1 1.7(10) . . . . ?
C5_1 C4_1 C32_1 C31_1 -4.3(10) . . . . ?
C41_1 C4_1 C32_1 C31_1 178.1(6) . . . . ?
C31_1 C32_1 C33_1 C34_1 -1.9(10) . . . . ?
C4_1 C32_1 C33_1 C34_1 174.5(7) . . . . ?
C32_1 C33_1 C34_1 C35_1 0.0(11) . . . . ?
C33_1 C34_1 C35_1 C36_1 0.6(11) . . . . ?
C34_1 C35_1 C36_1 C31_1 0.7(11) . . . . ?
C32_1 C31_1 C36_1 C35_1 -2.4(10) . . . . ?
C3_1 C31_1 C36_1 C35_1 177.7(7) . . . . ?
C5_1 C4_1 C41_1 C46_1 -88.7(10) . . . . ?
C32_1 C4_1 C41_1 C46_1 88.8(8) . . . . ?
C5_1 C4_1 C41_1 C42_1 94.4(9) . . . . ?
C32_1 C4_1 C41_1 C42_1 -88.1(9) . . . . ?
C46_1 C41_1 C42_1 C43_1 1.7(10) . . . . ?
C4_1 C41_1 C42_1 C43_1 178.7(7) . . . . ?
C41_1 C42_1 C43_1 N44_1 -1.4(12) . . . . ?
C42_1 C43_1 N44_1 C45_1 0.0(12) . . . . ?
C43_1 N44_1 C45_1 C46_1 1.2(13) . . . . ?
C42_1 C41_1 C46_1 C45_1 -0.6(11) . . . . ?
C4_1 C41_1 C46_1 C45_1 -177.7(7) . . . . ?
N44_1 C45_1 C46_1 C41_1 -0.8(13) . . . . ?
O2_1 C6_1 C51_1 C52_1 18.3(8) . . . . ?
C61_1 C6_1 C51_1 C52_1 133.1(7) . . . . ?
C5_1 C6_1 C51_1 C52_1 -94.1(8) . . . . ?
O2_1 C6_1 C51_1 C56_1 -159.2(6) . . . . ?
C61_1 C6_1 C51_1 C56_1 -44.5(9) . . . . ?
C5_1 C6_1 C51_1 C56_1 88.3(8) . . . . ?
C56_1 C51_1 C52_1 C53_1 2.0(10) . . . . ?
C6_1 C51_1 C52_1 C53_1 -175.7(6) . . . . ?
C51_1 C52_1 C53_1 N54_1 -0.2(11) . . . . ?
C52_1 C53_1 N54_1 C55_1 -1.6(11) . . . . ?
C53_1 N54_1 C55_1 C56_1 1.5(11) . . . . ?
N54_1 C55_1 C56_1 C51_1 0.3(12) . . . . ?
C52_1 C51_1 C56_1 C55_1 -2.0(10) . . . . ?
C6_1 C51_1 C56_1 C55_1 175.7(6) . . . . ?
O2_1 C6_1 C61_1 C62_1 -57.7(7) . . . . ?
C51_1 C6_1 C61_1 C62_1 -169.2(6) . . . . ?
C5_1 C6_1 C61_1 C62_1 53.8(7) . . . . ?
O2_1 C6_1 C61_1 C66_1 115.0(7) . . . . ?
C51_1 C6_1 C61_1 C66_1 3.5(10) . . . . ?
C5_1 C6_1 C61_1 C66_1 -133.5(7) . . . . ?
C66_1 C61_1 C62_1 C63_1 3.9(10) . . . . ?
C6_1 C61_1 C62_1 C63_1 177.1(6) . . . . ?
C66_1 C61_1 C62_1 C1_1 -170.8(6) . . . . ?
C6_1 C61_1 C62_1 C1_1 2.4(8) . . . . ?
O1_1 C1_1 C62_1 C63_1 -116.1(7) . . . . ?
C11_1 C1_1 C62_1 C63_1 -5.9(10) . . . . ?
C2_1 C1_1 C62_1 C63_1 130.2(7) . . . . ?
O1_1 C1_1 C62_1 C61_1 58.1(7) . . . . ?
C11_1 C1_1 C62_1 C61_1 168.2(6) . . . . ?
C2_1 C1_1 C62_1 C61_1 -55.6(8) . . . . ?
C61_1 C62_1 C63_1 C64_1 -1.0(10) . . . . ?
C1_1 C62_1 C63_1 C64_1 172.8(7) . . . . ?
C62_1 C63_1 C64_1 C65_1 -0.6(11) . . . . ?
C63_1 C64_1 C65_1 C66_1 -0.6(11) . . . . ?
C64_1 C65_1 C66_1 C61_1 3.5(10) . . . . ?
C62_1 C61_1 C66_1 C65_1 -5.0(10) . . . . ?
C6_1 C61_1 C66_1 C65_1 -177.3(6) . . . . ?
C1_2 O1_2 O2_2 C6_2 8.0(7) . . . . ?
O2_2 O1_2 C1_2 C2_2 54.3(6) . . . . ?
O2_2 O1_2 C1_2 C11_2 -176.9(5) . . . . ?
O2_2 O1_2 C1_2 C62_2 -61.8(6) . . . . ?
O1_2 C1_2 C2_2 C3_2 110.9(8) . . . . ?
C11_2 C1_2 C2_2 C3_2 -7.0(11) . . . . ?
C62_2 C1_2 C2_2 C3_2 -136.3(7) . . . . ?
O1_2 C1_2 C2_2 C5_2 -64.3(7) . . . . ?
C11_2 C1_2 C2_2 C5_2 177.8(6) . . . . ?
C62_2 C1_2 C2_2 C5_2 48.5(8) . . . . ?
C5_2 C2_2 C3_2 C31_2 -6.2(10) . . . . ?
C1_2 C2_2 C3_2 C31_2 178.9(6) . . . . ?
C5_2 C2_2 C3_2 C21_2 170.4(6) . . . . ?
C1_2 C2_2 C3_2 C21_2 -4.4(11) . . . . ?
C32_2 C4_2 C5_2 C2_2 -4.9(10) . . . . ?
C41_2 C4_2 C5_2 C2_2 175.6(6) . . . . ?
C32_2 C4_2 C5_2 C6_2 170.9(6) . . . . ?
C41_2 C4_2 C5_2 C6_2 -8.6(11) . . . . ?
C3_2 C2_2 C5_2 C4_2 9.1(10) . . . . ?
C1_2 C2_2 C5_2 C4_2 -175.2(6) . . . . ?
C3_2 C2_2 C5_2 C6_2 -167.3(6) . . . . ?
C1_2 C2_2 C5_2 C6_2 8.4(8) . . . . ?
O1_2 O2_2 C6_2 C51_2 174.5(5) . . . . ?
O1_2 O2_2 C6_2 C61_2 53.0(7) . . . . ?
O1_2 O2_2 C6_2 C5_2 -62.7(6) . . . . ?
C4_2 C5_2 C6_2 O2_2 -123.5(7) . . . . ?
C2_2 C5_2 C6_2 O2_2 52.6(7) . . . . ?
C4_2 C5_2 C6_2 C51_2 -12.8(10) . . . . ?
C2_2 C5_2 C6_2 C51_2 163.3(6) . . . . ?
C4_2 C5_2 C6_2 C61_2 123.3(7) . . . . ?
C2_2 C5_2 C6_2 C61_2 -60.6(7) . . . . ?
O1_2 C1_2 C11_2 C12_2 6.8(10) . . . . ?
C2_2 C1_2 C11_2 C12_2 125.5(9) . . . . ?
C62_2 C1_2 C11_2 C12_2 -105.1(9) . . . . ?
O1_2 C1_2 C11_2 C16_2 -179.2(7) . . . . ?
C2_2 C1_2 C11_2 C16_2 -60.5(10) . . . . ?
C62_2 C1_2 C11_2 C16_2 68.9(9) . . . . ?
C16_2 C11_2 C12_2 C13_2 0.5(14) . . . . ?
C1_2 C11_2 C12_2 C13_2 174.6(9) . . . . ?
C11_2 C12_2 C13_2 N14_2 0(2) . . . . ?
C12_2 C13_2 N14_2 C15_2 -1(2) . . . . ?
C13_2 N14_2 C15_2 C16_2 1.1(16) . . . . ?
N14_2 C15_2 C16_2 C11_2 -0.5(14) . . . . ?
C12_2 C11_2 C16_2 C15_2 -0.3(12) . . . . ?
C1_2 C11_2 C16_2 C15_2 -174.6(7) . . . . ?
C2_2 C3_2 C21_2 C22_2 -63.0(10) . . . . ?
C31_2 C3_2 C21_2 C22_2 113.8(8) . . . . ?
C2_2 C3_2 C21_2 C26_2 119.1(8) . . . . ?
C31_2 C3_2 C21_2 C26_2 -64.1(9) . . . . ?
C26_2 C21_2 C22_2 C23_2 -0.7(11) . . . . ?
C3_2 C21_2 C22_2 C23_2 -178.7(7) . . . . ?
C21_2 C22_2 C23_2 N24_2 1.5(13) . . . . ?
C22_2 C23_2 N24_2 C25_2 -1.8(13) . . . . ?
C23_2 N24_2 C25_2 C26_2 1.5(13) . . . . ?
N24_2 C25_2 C26_2 C21_2 -0.9(12) . . . . ?
C22_2 C21_2 C26_2 C25_2 0.4(10) . . . . ?
C3_2 C21_2 C26_2 C25_2 178.4(7) . . . . ?
C2_2 C3_2 C31_2 C32_2 -0.6(10) . . . . ?
C21_2 C3_2 C31_2 C32_2 -177.5(6) . . . . ?
C2_2 C3_2 C31_2 C36_2 177.1(6) . . . . ?
C21_2 C3_2 C31_2 C36_2 0.2(10) . . . . ?
C36_2 C31_2 C32_2 C33_2 3.3(10) . . . . ?
C3_2 C31_2 C32_2 C33_2 -178.9(6) . . . . ?
C36_2 C31_2 C32_2 C4_2 -173.0(6) . . . . ?
C3_2 C31_2 C32_2 C4_2 4.8(10) . . . . ?
C5_2 C4_2 C32_2 C33_2 -178.3(7) . . . . ?
C41_2 C4_2 C32_2 C33_2 1.3(10) . . . . ?
C5_2 C4_2 C32_2 C31_2 -2.0(10) . . . . ?
C41_2 C4_2 C32_2 C31_2 177.5(6) . . . . ?
C31_2 C32_2 C33_2 C34_2 -2.9(11) . . . . ?
C4_2 C32_2 C33_2 C34_2 173.3(7) . . . . ?
C32_2 C33_2 C34_2 C35_2 1.0(12) . . . . ?
C33_2 C34_2 C35_2 C36_2 0.5(11) . . . . ?
C34_2 C35_2 C36_2 C31_2 0.1(11) . . . . ?
C32_2 C31_2 C36_2 C35_2 -2.0(11) . . . . ?
C3_2 C31_2 C36_2 C35_2 -179.8(7) . . . . ?
C5_2 C4_2 C41_2 C42_2 92.2(9) . . . . ?
C32_2 C4_2 C41_2 C42_2 -87.3(8) . . . . ?
C5_2 C4_2 C41_2 C46_2 -92.4(9) . . . . ?
C32_2 C4_2 C41_2 C46_2 88.1(8) . . . . ?
C46_2 C41_2 C42_2 C43_2 1.8(10) . . . . ?
C4_2 C41_2 C42_2 C43_2 177.3(7) . . . . ?
C41_2 C42_2 C43_2 N44_2 -1.6(12) . . . . ?
C42_2 C43_2 N44_2 C45_2 -0.2(12) . . . . ?
C43_2 N44_2 C45_2 C46_2 1.8(12) . . . . ?
N44_2 C45_2 C46_2 C41_2 -1.6(12) . . . . ?
C42_2 C41_2 C46_2 C45_2 -0.4(10) . . . . ?
C4_2 C41_2 C46_2 C45_2 -176.0(7) . . . . ?
O2_2 C6_2 C51_2 C52_2 19.8(8) . . . . ?
C61_2 C6_2 C51_2 C52_2 133.6(7) . . . . ?
C5_2 C6_2 C51_2 C52_2 -93.3(8) . . . . ?
O2_2 C6_2 C51_2 C56_2 -160.3(6) . . . . ?
C61_2 C6_2 C51_2 C56_2 -46.5(9) . . . . ?
C5_2 C6_2 C51_2 C56_2 86.6(8) . . . . ?
C56_2 C51_2 C52_2 C53_2 1.2(10) . . . . ?
C6_2 C51_2 C52_2 C53_2 -178.9(7) . . . . ?
C51_2 C52_2 C53_2 N54_2 0.1(11) . . . . ?
C52_2 C53_2 N54_2 C55_2 -1.4(11) . . . . ?
C53_2 N54_2 C55_2 C56_2 1.5(11) . . . . ?
N54_2 C55_2 C56_2 C51_2 -0.1(12) . . . . ?
C52_2 C51_2 C56_2 C55_2 -1.2(10) . . . . ?
C6_2 C51_2 C56_2 C55_2 178.9(7) . . . . ?
O2_2 C6_2 C61_2 C66_2 116.7(8) . . . . ?
C51_2 C6_2 C61_2 C66_2 5.9(11) . . . . ?
C5_2 C6_2 C61_2 C66_2 -130.9(8) . . . . ?
O2_2 C6_2 C61_2 C62_2 -60.5(7) . . . . ?
C51_2 C6_2 C61_2 C62_2 -171.2(6) . . . . ?
C5_2 C6_2 C61_2 C62_2 52.0(8) . . . . ?
C66_2 C61_2 C62_2 C63_2 -0.7(11) . . . . ?
C6_2 C61_2 C62_2 C63_2 176.8(7) . . . . ?
C66_2 C61_2 C62_2 C1_2 -171.4(6) . . . . ?
C6_2 C61_2 C62_2 C1_2 6.0(9) . . . . ?
O1_2 C1_2 C62_2 C63_2 -114.9(8) . . . . ?
C2_2 C1_2 C62_2 C63_2 131.8(8) . . . . ?
C11_2 C1_2 C62_2 C63_2 -3.6(11) . . . . ?
O1_2 C1_2 C62_2 C61_2 55.2(8) . . . . ?
C2_2 C1_2 C62_2 C61_2 -58.1(8) . . . . ?
C11_2 C1_2 C62_2 C61_2 166.5(7) . . . . ?
C61_2 C62_2 C63_2 C64_2 3.9(12) . . . . ?
C1_2 C62_2 C63_2 C64_2 173.4(8) . . . . ?
C62_2 C63_2 C64_2 C65_2 -4.2(14) . . . . ?
C63_2 C64_2 C65_2 C66_2 1.2(14) . . . . ?
C64_2 C65_2 C66_2 C61_2 2.1(13) . . . . ?
C62_2 C61_2 C66_2 C65_2 -2.3(11) . . . . ?
C6_2 C61_2 C66_2 C65_2 -179.3(7) . . . . ?

_refine_diff_density_max         0.296
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.059



# start Validation Reply Form 
_vrf_THETM01_gxi3_sq             
; 
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550 
RESPONSE: We have cut the dataset at a resolution of 1.02 \%A due to 
I/sigma and R(int) criteria. Despite of using a high intensity source 
and long irradiation times this was the best achievable resolution. 
The data to parameter ratio is still acceptable. In order to compensate 
for the lack of information we used all possible local symmetry 
restraints (SHELX SAME command) and rigid bond restraints (SHELX 
RIGU command) for all atoms. 
;
####################################################################### 
# 
# 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_cxi2
_database_code_depnum_ccdc_archive 'CCDC 1821078'
_audit_update_record             
;
2018-01-31 deposited with the CCDC.
2018-05-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            'DARO2 in manuscript'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H26 N2'
_chemical_formula_weight         534.63

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'

_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                   7.0727(7)
_cell_length_b                   8.2696(8)
_cell_length_c                   11.8550(10)
_cell_angle_alpha                90.402(7)
_cell_angle_beta                 106.039(7)
_cell_angle_gamma                97.605(8)
_cell_volume                     659.84(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4803
_cell_measurement_theta_min      3.89
_cell_measurement_theta_max      62.30

_exptl_crystal_description       irregular
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_F_000             280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.045
_exptl_absorpt_coefficient_mu    0.600
_shelx_estimated_absorpt_T_min   0.959
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_T_max  1.718
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   'X-Area LANA 1.70.0.0 (STOE, 2017)'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Genix3D Cu HF'
_diffrn_measurement_device_type  'STOE Stadivari'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            7917
_diffrn_reflns_av_unetI/netI     0.1028
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.884
_diffrn_reflns_theta_max         61.810
_diffrn_reflns_theta_full        61.810
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             1985
_reflns_number_gt                998
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 _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       'X-Area Pilatus3_SV 1.31.127.0 (STOE, 2016)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_reduction        'X-Area Integrate 1.71.0.0 (STOE, 2016)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0446P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7917
_refine_ls_number_parameters     191
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.0980
_refine_ls_wR_factor_gt          0.0859
_refine_ls_goodness_of_fit_ref   0.788
_refine_ls_restrained_S_all      0.788
_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 0.9026(4) 0.6628(3) 0.57259(19) 0.0180(6) Uani 1 1 d . . . . .
C2 C 1.0279(4) 0.5496(3) 0.55503(18) 0.0164(6) Uani 1 1 d . . . . .
C3 C 1.2079(4) 0.5277(3) 0.64201(19) 0.0181(6) Uani 1 1 d . . . . .
C11 C 0.9641(4) 0.7940(3) 0.6694(2) 0.0187(7) Uani 1 1 d . . . . .
C12 C 1.0724(4) 0.9410(3) 0.6549(2) 0.0232(7) Uani 1 1 d . . . . .
H12 H 1.117259 0.955238 0.586615 0.028 Uiso 1 1 calc R U . . .
C13 C 1.1153(4) 1.0668(3) 0.7392(2) 0.0275(7) Uani 1 1 d . . . . .
H13 H 1.190905 1.165677 0.727301 0.033 Uiso 1 1 calc R U . . .
N14 N 1.0550(4) 1.0559(3) 0.83785(18) 0.0331(7) Uani 1 1 d . . . . .
C15 C 0.9500(4) 0.9121(4) 0.8515(2) 0.0274(7) Uani 1 1 d . . . . .
H15 H 0.907976 0.899947 0.920834 0.033 Uiso 1 1 calc R U . . .
C16 C 0.9007(4) 0.7825(3) 0.77067(19) 0.0223(7) Uani 1 1 d . . . . .
H16 H 0.823478 0.685272 0.783900 0.027 Uiso 1 1 calc R U . . .
C21 C 1.2633(4) 0.5997(3) 0.7657(2) 0.0205(7) Uani 1 1 d . . . . .
C22 C 1.3972(4) 0.7409(3) 0.8007(2) 0.0236(7) Uani 1 1 d . . . . .
H22 H 1.449898 0.798195 0.744536 0.028 Uiso 1 1 calc R U . . .
C23 C 1.4552(4) 0.7996(4) 0.9167(2) 0.0291(8) Uani 1 1 d . . . . .
H23 H 1.545900 0.897510 0.939131 0.035 Uiso 1 1 calc R U . . .
C24 C 1.3821(4) 0.7168(4) 0.9995(2) 0.0264(7) Uani 1 1 d . . . . .
H24 H 1.420750 0.757691 1.078827 0.032 Uiso 1 1 calc R U . . .
C25 C 1.2535(4) 0.5754(4) 0.9665(2) 0.0283(8) Uani 1 1 d . . . . .
H25 H 1.203673 0.517901 1.023706 0.034 Uiso 1 1 calc R U . . .
C26 C 1.1938(4) 0.5136(3) 0.8505(2) 0.0237(7) Uani 1 1 d . . . . .
H26 H 1.106525 0.413780 0.829231 0.028 Uiso 1 1 calc R U . . .
C31 C 1.3360(4) 0.4256(3) 0.6183(2) 0.0177(6) Uani 1 1 d . . . . .
C32 C 1.2814(4) 0.3305(3) 0.50924(19) 0.0182(6) Uani 1 1 d . . . . .
C33 C 1.4172(4) 0.2243(3) 0.4915(2) 0.0215(7) Uani 1 1 d . . . . .
H33 H 1.384141 0.160544 0.420036 0.026 Uiso 1 1 calc R U . . .
C34 C 1.5910(4) 0.2125(3) 0.5737(2) 0.0246(7) Uani 1 1 d . . . . .
H34 H 1.679204 0.143430 0.558529 0.029 Uiso 1 1 calc R U . . .
C35 C 1.6405(4) 0.3025(3) 0.6816(2) 0.0250(7) Uani 1 1 d . . . . .
H35 H 1.760392 0.291519 0.739944 0.030 Uiso 1 1 calc R U . . .
C36 C 1.5189(4) 0.4042(3) 0.7026(2) 0.0206(7) Uani 1 1 d . . . . .
H36 H 1.555849 0.463825 0.775976 0.025 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
C1 C32 1.400(4) 2_766 ?
C1 C2 1.423(3) . ?
C1 C11 1.504(3) . ?
C2 C3 1.433(3) . ?
C2 C2 1.465(4) 2_766 ?
C3 C31 1.397(3) . ?
C3 C21 1.506(3) . ?
C11 C12 1.387(4) . ?
C11 C16 1.393(3) . ?
C12 C13 1.382(4) . ?
C12 H12 0.9500 . ?
C13 N14 1.351(3) . ?
C13 H13 0.9500 . ?
N14 C15 1.351(4) . ?
C15 C16 1.375(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.384(4) . ?
C21 C26 1.395(4) . ?
C22 C23 1.386(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.365(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.433(4) . ?
C31 C32 1.438(3) . ?
C32 C33 1.439(4) . ?
C33 C34 1.358(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.408(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.347(4) . ?
C35 H35 0.9500 . ?
C36 H36 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
C32 C1 C2 120.6(2) 2_766 . ?
C32 C1 C11 115.3(2) 2_766 . ?
C2 C1 C11 123.7(2) . . ?
C1 C2 C3 122.3(2) . . ?
C1 C2 C2 119.4(3) . 2_766 ?
C3 C2 C2 118.3(3) . 2_766 ?
C31 C3 C2 120.8(2) . . ?
C31 C3 C21 115.7(2) . . ?
C2 C3 C21 123.2(2) . . ?
C12 C11 C16 116.7(2) . . ?
C12 C11 C1 120.0(2) . . ?
C16 C11 C1 122.9(2) . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
N14 C13 C12 123.1(3) . . ?
N14 C13 H13 118.4 . . ?
C12 C13 H13 118.4 . . ?
C13 N14 C15 116.2(2) . . ?
N14 C15 C16 123.7(3) . . ?
N14 C15 H15 118.2 . . ?
C16 C15 H15 118.2 . . ?
C15 C16 C11 119.9(3) . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C22 C21 C26 118.7(2) . . ?
C22 C21 C3 121.8(2) . . ?
C26 C21 C3 119.2(2) . . ?
C21 C22 C23 120.8(3) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 120.3(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 119.4(2) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 121.3(3) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C21 119.5(3) . . ?
C25 C26 H26 120.3 . . ?
C21 C26 H26 120.3 . . ?
C3 C31 C36 122.1(2) . . ?
C3 C31 C32 120.3(2) . . ?
C36 C31 C32 117.6(2) . . ?
C1 C32 C31 120.0(2) 2_766 . ?
C1 C32 C33 122.3(2) 2_766 . ?
C31 C32 C33 117.6(2) . . ?
C34 C33 C32 122.0(2) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C33 C34 C35 120.0(3) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C31 122.4(2) . . ?
C35 C36 H36 118.8 . . ?
C31 C36 H36 118.8 . . ?

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
C32 C1 C2 C3 -173.7(3) 2_766 . . . ?
C11 C1 C2 C3 13.6(4) . . . . ?
C32 C1 C2 C2 5.9(4) 2_766 . . 2_766 ?
C11 C1 C2 C2 -166.8(3) . . . 2_766 ?
C1 C2 C3 C31 -174.6(3) . . . . ?
C2 C2 C3 C31 5.8(4) 2_766 . . . ?
C1 C2 C3 C21 10.6(4) . . . . ?
C2 C2 C3 C21 -169.0(3) 2_766 . . . ?
C32 C1 C11 C12 -89.7(3) 2_766 . . . ?
C2 C1 C11 C12 83.4(3) . . . . ?
C32 C1 C11 C16 83.7(3) 2_766 . . . ?
C2 C1 C11 C16 -103.3(3) . . . . ?
C16 C11 C12 C13 0.9(4) . . . . ?
C1 C11 C12 C13 174.7(3) . . . . ?
C11 C12 C13 N14 -0.6(4) . . . . ?
C12 C13 N14 C15 0.8(4) . . . . ?
C13 N14 C15 C16 -1.3(4) . . . . ?
N14 C15 C16 C11 1.7(4) . . . . ?
C12 C11 C16 C15 -1.4(4) . . . . ?
C1 C11 C16 C15 -175.0(3) . . . . ?
C31 C3 C21 C22 84.7(3) . . . . ?
C2 C3 C21 C22 -100.3(3) . . . . ?
C31 C3 C21 C26 -88.8(3) . . . . ?
C2 C3 C21 C26 86.3(3) . . . . ?
C26 C21 C22 C23 -2.6(4) . . . . ?
C3 C21 C22 C23 -176.1(3) . . . . ?
C21 C22 C23 C24 0.8(4) . . . . ?
C22 C23 C24 C25 0.7(4) . . . . ?
C23 C24 C25 C26 -0.4(4) . . . . ?
C24 C25 C26 C21 -1.4(4) . . . . ?
C22 C21 C26 C25 2.8(4) . . . . ?
C3 C21 C26 C25 176.5(3) . . . . ?
C2 C3 C31 C36 178.6(3) . . . . ?
C21 C3 C31 C36 -6.2(4) . . . . ?
C2 C3 C31 C32 -5.0(4) . . . . ?
C21 C3 C31 C32 170.2(2) . . . . ?
C3 C31 C32 C1 -1.4(4) . . . 2_766 ?
C36 C31 C32 C1 175.2(2) . . . 2_766 ?
C3 C31 C32 C33 -178.3(2) . . . . ?
C36 C31 C32 C33 -1.7(4) . . . . ?
C1 C32 C33 C34 -176.7(3) 2_766 . . . ?
C31 C32 C33 C34 0.1(4) . . . . ?
C32 C33 C34 C35 1.7(4) . . . . ?
C33 C34 C35 C36 -1.9(4) . . . . ?
C34 C35 C36 C31 0.2(4) . . . . ?
C3 C31 C36 C35 178.1(3) . . . . ?
C32 C31 C36 C35 1.6(4) . . . . ?

_refine_diff_density_max         0.311
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.078

