# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_cq352
_database_code_depnum_ccdc_archive 'CCDC 2530251'
loop_
_audit_author_name
_audit_author_address
'Eric Hosten'
;Nelson Mandela University
South Africa
;
_audit_update_record             
;
2026-02-10 deposited with the CCDC.	2026-04-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2025/1
_shelx_SHELXL_version_number     2025/1
_chemical_name_systematic        
;
N,N'-Bis(9-(4-methoxyphenyl)-9H-xanthen-9-yl)ethane-1,2-diamine
;
_chemical_name_common            ?
_chemical_melting_point          280
_chemical_formula_moiety         'C42 H36 N2 O4'
_chemical_formula_sum            'C42 H36 N2 O4'
_chemical_formula_weight         632.73

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

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

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

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

_cell_length_a                   11.8593(4)
_cell_length_b                   15.2353(6)
_cell_length_c                   16.0329(6)
_cell_angle_alpha                64.5256(12)
_cell_angle_beta                 81.2254(12)
_cell_angle_gamma                67.5368(12)
_cell_volume                     2416.52(16)
_cell_formula_units_Z            3
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9105
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      26.30

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_F_000             1002
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.264
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.084
_shelx_estimated_absorpt_T_min   0.957
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7174
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS V2016/2 (Krause, 2015)'
_exptl_absorpt_special_details   
'Additional spherical absorption correction applied with mu*r =  0.20'
_diffrn_ambient_temperature      200(2)
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_power             70
_diffrn_source_voltage           50
_diffrn_source_current           1.4
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Bruker PHOTON II 7 CCD detector'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            109441
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.968
_diffrn_reflns_theta_max         26.381
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9820
_reflns_number_gt                8370
_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 Instrument Service V6.2.16'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT-2019/3 (Sheldrick, 2015a)'
_computing_structure_refinement  
'SHELXL-2025/1 (Sheldrick, 2015b) and ShelXle (Hübschle, 2011)'
_computing_molecular_graphics    'Ortep-3 for Windows V2023.1 (Farrugia, 2012)'
_computing_publication_material  
'PLATON (Spek, 2009) and MERCURY (Macrae, 2008)'

_refine_special_details          
;
All non-hydrogen atoms were refined anisotropically. Carbon-bound H atoms were
placed in calculated positions and were included in the refinement in the riding
model approximation, with Uiso(H) set to 1.2 Ueq(C).

The H atoms of the methyl groups were allowed to rotate with a fixed angle
around the C---C bonds to best fit the experimental electron density (HFIX 137
in the SHELXL program (Sheldrick, 2015b)), with Uiso(H) set to
1.5Ueq(C).

The nitrogen-bound H atoms were located on the difference map and allowed to 
refined freely.

A number of reflections with large differences between their observed and
calculated intensities were omitted.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0253P)²+1.8837P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2025/1 (Sheldrick 2025)'
_refine_ls_extinction_coef       0.0043(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9820
_refine_ls_number_parameters     665
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1222
_refine_ls_wR_factor_gt          0.1163
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.132
_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
O11 O 0.25219(16) -0.00822(14) 0.26435(13) 0.0641(5) Uani 1 1 d . . . . .
O12 O 0.31535(13) 0.42000(10) 0.40299(9) 0.0368(3) Uani 1 1 d . . . . .
O21 O 0.77179(13) 0.12306(13) 0.03092(10) 0.0480(4) Uani 1 1 d . . . . .
O22 O 0.18545(13) 0.55463(11) 0.05062(11) 0.0451(4) Uani 1 1 d . . . . .
O31 O 0.20822(13) 0.75024(10) 0.52297(9) 0.0353(3) Uani 1 1 d . . . . .
O32 O 0.04286(13) 0.24440(11) 0.87784(10) 0.0407(3) Uani 1 1 d . . . . .
N1 N 0.08492(14) 0.09094(12) 0.45111(10) 0.0258(3) Uani 1 1 d . . . . .
N2 N 0.43493(16) 0.10657(13) 0.04318(13) 0.0372(4) Uani 1 1 d . . . . .
N3 N 0.37178(13) 0.47034(12) 0.57459(11) 0.0263(3) Uani 1 1 d . . . . .
C1 C 0.3455(3) 0.4955(2) 0.32330(16) 0.0570(7) Uani 1 1 d . . . . .
H1A H 0.420036 0.461436 0.296581 0.085 Uiso 1 1 calc R U . . .
H1B H 0.358744 0.545583 0.340092 0.085 Uiso 1 1 calc R U . . .
H1C H 0.278463 0.531966 0.277930 0.085 Uiso 1 1 calc R U . . .
C2 C 0.2343(2) 0.62323(18) 0.05647(18) 0.0500(6) Uani 1 1 d . . . . .
H2A H 0.287236 0.587190 0.111410 0.075 Uiso 1 1 calc R U . . .
H2B H 0.167623 0.683637 0.060908 0.075 Uiso 1 1 calc R U . . .
H2C H 0.281946 0.646403 0.001161 0.075 Uiso 1 1 calc R U . . .
C3 C 0.1069(2) 0.13549(16) 0.91264(15) 0.0452(5) Uani 1 1 d . . . . .
H3A H 0.120698 0.112433 0.862323 0.068 Uiso 1 1 calc R U . . .
H3B H 0.058696 0.099764 0.960759 0.068 Uiso 1 1 calc R U . . .
H3C H 0.185585 0.119006 0.938869 0.068 Uiso 1 1 calc R U . . .
C11 C 0.17306(15) 0.11496(13) 0.37674(12) 0.0242(4) Uani 1 1 d . . . . .
C12 C 0.03749(16) 0.01344(14) 0.45661(12) 0.0274(4) Uani 1 1 d . . . . .
H12A H 0.105985 -0.049920 0.457971 0.033 Uiso 1 1 calc R U . . .
H12B H -0.014050 0.041033 0.401493 0.033 Uiso 1 1 calc R U . . .
C21 C 0.50536(17) 0.16750(14) 0.04420(13) 0.0310(4) Uani 1 1 d . . . . .
C22 C 0.5074(2) 0.00357(17) 0.04360(16) 0.0467(5) Uani 1 1 d . . . . .
H22A H 0.482337 -0.049825 0.096242 0.056 Uiso 1 1 calc R U . . .
H22B H 0.594637 -0.011544 0.052740 0.056 Uiso 1 1 calc R U . . .
C31 C 0.25295(15) 0.52717(13) 0.60632(12) 0.0250(4) Uani 1 1 d . . . . .
C32 C 0.44128(15) 0.53454(14) 0.51320(12) 0.0275(4) Uani 1 1 d . . . . .
H32A H 0.460477 0.570491 0.544897 0.033 Uiso 1 1 calc R U . . .
H32B H 0.392249 0.587892 0.456966 0.033 Uiso 1 1 calc R U . . .
C111 C 0.12144(16) 0.14981(14) 0.28144(12) 0.0279(4) Uani 1 1 d . . . . .
C112 C 0.16143(19) 0.08803(17) 0.23283(15) 0.0406(5) Uani 1 1 d . . . . .
C113 C 0.1125(2) 0.1193(2) 0.14693(17) 0.0586(7) Uani 1 1 d . . . . .
H113 H 0.141745 0.075167 0.114858 0.070 Uiso 1 1 calc R U . . .
C114 C 0.0219(2) 0.2142(2) 0.10879(17) 0.0590(7) Uani 1 1 d . . . . .
H114 H -0.010902 0.236445 0.049573 0.071 Uiso 1 1 calc R U . . .
C115 C -0.0221(2) 0.27758(19) 0.15596(16) 0.0508(6) Uani 1 1 d . . . . .
H115 H -0.085894 0.343003 0.129991 0.061 Uiso 1 1 calc R U . . .
C116 C 0.02764(19) 0.24505(16) 0.24129(14) 0.0390(5) Uani 1 1 d . . . . .
H116 H -0.003061 0.288941 0.273602 0.047 Uiso 1 1 calc R U . . .
C121 C 0.28542(15) 0.01594(13) 0.39680(12) 0.0251(4) Uani 1 1 d . . . . .
C122 C 0.31555(18) -0.04016(16) 0.34341(15) 0.0373(5) Uani 1 1 d . . . . .
C123 C 0.4120(2) -0.13439(19) 0.36662(19) 0.0539(6) Uani 1 1 d . . . . .
H123 H 0.429974 -0.171901 0.328903 0.065 Uiso 1 1 calc R U . . .
C124 C 0.4812(2) -0.17308(17) 0.44382(18) 0.0481(6) Uani 1 1 d . . . . .
H124 H 0.546577 -0.238073 0.460411 0.058 Uiso 1 1 calc R U . . .
C125 C 0.45591(19) -0.11773(16) 0.49768(15) 0.0411(5) Uani 1 1 d . . . . .
H125 H 0.505090 -0.143406 0.550528 0.049 Uiso 1 1 calc R U . . .
C126 C 0.35866(18) -0.02477(15) 0.47422(13) 0.0340(4) Uani 1 1 d . . . . .
H126 H 0.341201 0.012541 0.512058 0.041 Uiso 1 1 calc R U . . .
C131 C 0.20767(15) 0.20043(13) 0.38070(12) 0.0238(4) Uani 1 1 d . . . . .
C132 C 0.26465(17) 0.25743(15) 0.30703(12) 0.0310(4) Uani 1 1 d . . . . .
H132 H 0.279414 0.244940 0.252487 0.037 Uiso 1 1 calc R U . . .
C133 C 0.30047(18) 0.33204(15) 0.31111(13) 0.0339(4) Uani 1 1 d . . . . .
H133 H 0.339142 0.370175 0.259775 0.041 Uiso 1 1 calc R U . . .
C134 C 0.27977(16) 0.35081(13) 0.39012(13) 0.0279(4) Uani 1 1 d . . . . .
C135 C 0.22287(16) 0.29535(14) 0.46414(13) 0.0291(4) Uani 1 1 d . . . . .
H135 H 0.208036 0.308298 0.518447 0.035 Uiso 1 1 calc R U . . .
C136 C 0.18745(16) 0.22111(14) 0.45946(12) 0.0277(4) Uani 1 1 d . . . . .
H136 H 0.148548 0.183392 0.510927 0.033 Uiso 1 1 calc R U . . .
C211 C 0.59466(19) 0.11014(15) 0.12618(13) 0.0344(4) Uani 1 1 d . . . . .
C212 C 0.71687(19) 0.09551(15) 0.11601(14) 0.0364(4) Uani 1 1 d . . . . .
C213 C 0.7948(2) 0.05110(17) 0.19182(16) 0.0485(6) Uani 1 1 d . . . . .
H213 H 0.878266 0.044283 0.182938 0.058 Uiso 1 1 calc R U . . .
C214 C 0.7494(3) 0.01728(19) 0.27958(16) 0.0560(7) Uani 1 1 d . . . . .
H214 H 0.801484 -0.013191 0.331799 0.067 Uiso 1 1 calc R U . . .
C215 C 0.6277(3) 0.0278(2) 0.29153(16) 0.0617(7) Uani 1 1 d . . . . .
H215 H 0.596555 0.002772 0.352016 0.074 Uiso 1 1 calc R U . . .
C216 C 0.5518(2) 0.07440(19) 0.21589(15) 0.0515(6) Uani 1 1 d . . . . .
H216 H 0.467990 0.082448 0.225055 0.062 Uiso 1 1 calc R U . . .
C221 C 0.57547(17) 0.19325(14) -0.04551(12) 0.0291(4) Uani 1 1 d . . . . .
C222 C 0.70009(18) 0.16922(15) -0.04764(14) 0.0351(4) Uani 1 1 d . . . . .
C223 C 0.7618(2) 0.19139(18) -0.13059(16) 0.0454(5) Uani 1 1 d . . . . .
H223 H 0.848107 0.171858 -0.130596 0.055 Uiso 1 1 calc R U . . .
C224 C 0.6980(2) 0.24167(17) -0.21272(15) 0.0444(5) Uani 1 1 d . . . . .
H224 H 0.740233 0.256640 -0.269549 0.053 Uiso 1 1 calc R U . . .
C225 C 0.5726(2) 0.27047(16) -0.21290(14) 0.0386(5) Uani 1 1 d . . . . .
H225 H 0.528008 0.307299 -0.269607 0.046 Uiso 1 1 calc R U . . .
C226 C 0.51295(18) 0.24533(15) -0.13014(13) 0.0347(4) Uani 1 1 d . . . . .
H226 H 0.426852 0.263879 -0.130538 0.042 Uiso 1 1 calc R U . . .
C231 C 0.41686(17) 0.27016(14) 0.04794(12) 0.0300(4) Uani 1 1 d . . . . .
C232 C 0.46284(18) 0.33196(16) 0.06481(14) 0.0357(4) Uani 1 1 d . . . . .
H232 H 0.547821 0.307716 0.076764 0.043 Uiso 1 1 calc R U . . .
C233 C 0.39008(18) 0.42747(15) 0.06495(14) 0.0352(4) Uani 1 1 d . . . . .
H233 H 0.424908 0.468601 0.075505 0.042 Uiso 1 1 calc R U . . .
C234 C 0.26618(18) 0.46249(15) 0.04957(13) 0.0338(4) Uani 1 1 d . . . . .
C235 C 0.21791(19) 0.40242(17) 0.03272(17) 0.0452(5) Uani 1 1 d . . . . .
H235 H 0.132629 0.426378 0.022038 0.054 Uiso 1 1 calc R U . . .
C236 C 0.29207(19) 0.30777(17) 0.03116(16) 0.0417(5) Uani 1 1 d . . . . .
H236 H 0.257352 0.267919 0.018461 0.050 Uiso 1 1 calc R U . . .
C311 C 0.16742(15) 0.60559(14) 0.52405(12) 0.0256(4) Uani 1 1 d . . . . .
C312 C 0.15579(16) 0.70941(14) 0.48429(12) 0.0272(4) Uani 1 1 d . . . . .
C313 C 0.08972(17) 0.77935(15) 0.40298(13) 0.0333(4) Uani 1 1 d . . . . .
H313 H 0.084200 0.849912 0.376641 0.040 Uiso 1 1 calc R U . . .
C314 C 0.03217(18) 0.74537(16) 0.36084(13) 0.0366(4) Uani 1 1 d . . . . .
H314 H -0.013155 0.792585 0.305125 0.044 Uiso 1 1 calc R U . . .
C315 C 0.04041(17) 0.64271(16) 0.39960(14) 0.0365(4) Uani 1 1 d . . . . .
H315 H 0.000182 0.619364 0.370938 0.044 Uiso 1 1 calc R U . . .
C316 C 0.10714(17) 0.57425(15) 0.47996(13) 0.0320(4) Uani 1 1 d . . . . .
H316 H 0.112222 0.503814 0.506016 0.038 Uiso 1 1 calc R U . . .
C321 C 0.27630(15) 0.58499(14) 0.65576(12) 0.0267(4) Uani 1 1 d . . . . .
C322 C 0.25481(16) 0.69053(14) 0.61182(13) 0.0293(4) Uani 1 1 d . . . . .
C323 C 0.27920(19) 0.74377(17) 0.65469(15) 0.0396(5) Uani 1 1 d . . . . .
H323 H 0.264060 0.816199 0.622800 0.048 Uiso 1 1 calc R U . . .
C324 C 0.3252(2) 0.69112(18) 0.74324(15) 0.0456(5) Uani 1 1 d . . . . .
H324 H 0.342732 0.726841 0.772812 0.055 Uiso 1 1 calc R U . . .
C325 C 0.3461(2) 0.58562(19) 0.78952(15) 0.0446(5) Uani 1 1 d . . . . .
H325 H 0.377205 0.549083 0.851117 0.053 Uiso 1 1 calc R U . . .
C326 C 0.32173(18) 0.53363(16) 0.74609(13) 0.0354(4) Uani 1 1 d . . . . .
H326 H 0.336244 0.461348 0.778477 0.042 Uiso 1 1 calc R U . . .
C331 C 0.19776(15) 0.44724(14) 0.67457(12) 0.0261(4) Uani 1 1 d . . . . .
C332 C 0.08560(17) 0.48193(15) 0.71454(14) 0.0334(4) Uani 1 1 d . . . . .
H332 H 0.041973 0.554524 0.694710 0.040 Uiso 1 1 calc R U . . .
C333 C 0.03698(18) 0.41336(15) 0.78191(14) 0.0368(5) Uani 1 1 d . . . . .
H333 H -0.038743 0.438656 0.808889 0.044 Uiso 1 1 calc R U . . .
C334 C 0.09905(17) 0.30666(15) 0.81053(13) 0.0309(4) Uani 1 1 d . . . . .
C335 C 0.20782(17) 0.27042(14) 0.77029(13) 0.0317(4) Uani 1 1 d . . . . .
H335 H 0.249507 0.197836 0.788118 0.038 Uiso 1 1 calc R U . . .
C336 C 0.25625(16) 0.34159(14) 0.70291(13) 0.0293(4) Uani 1 1 d . . . . .
H336 H 0.331880 0.316260 0.675846 0.035 Uiso 1 1 calc R U . . .
H1 H 0.0246(19) 0.1478(16) 0.4438(13) 0.026(5) Uiso 1 1 d . . . . .
H2 H 0.384(3) 0.099(2) 0.0937(19) 0.064(8) Uiso 1 1 d . . . . .
H3 H 0.3545(19) 0.4389(16) 0.5433(14) 0.035(5) Uiso 1 1 d . . . . .


loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4.00 -4.00 -3.00 0.1270
-4.00 2.00 1.00 0.1750
-4.00 1.00 0.00 0.1670
-4.00 0.00 3.00 0.1100
-3.00 -1.00 3.00 0.0910
-2.00 1.00 2.00 0.1370
-1.00 1.00 2.00 0.1260
-1.00 1.00 4.00 0.0780
0.00 0.00 -1.00 0.0600
0.00 0.00 1.00 0.0600
0.00 -1.00 -3.00 0.1100
1.00 1.00 1.00 0.0970
1.00 -2.00 -4.00 0.1280
1.00 0.00 -2.00 0.0670
1.00 0.00 -3.00 0.0560
2.00 -1.00 3.00 0.1460
2.00 -1.00 -3.00 0.1050
3.00 1.00 -3.00 0.0790
3.00 0.00 4.00 0.1310
3.00 2.00 -4.00 0.0870
4.00 0.00 -3.00 0.0980

_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
O11 C112 1.373(3) . ?
O11 C122 1.374(2) . ?
O12 C134 1.373(2) . ?
O12 C1 1.412(3) . ?
O21 C212 1.381(2) . ?
O21 C222 1.383(2) . ?
O22 C234 1.370(2) . ?
O22 C2 1.415(3) . ?
O31 C312 1.379(2) . ?
O31 C322 1.380(2) . ?
O32 C334 1.375(2) . ?
O32 C3 1.418(2) . ?
N1 C12 1.456(2) . ?
N1 C11 1.478(2) . ?
N1 H1 0.86(2) . ?
N2 C22 1.471(3) . ?
N2 C21 1.473(3) . ?
N2 H2 0.93(3) . ?
N3 C32 1.465(2) . ?
N3 C31 1.491(2) . ?
N3 H3 0.91(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C11 C111 1.527(2) . ?
C11 C121 1.527(2) . ?
C11 C131 1.535(2) . ?
C12 C12 1.518(3) 2_556 ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C21 C221 1.521(3) . ?
C21 C211 1.530(3) . ?
C21 C231 1.536(3) . ?
C22 C22 1.489(4) 2_655 ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C31 C311 1.524(2) . ?
C31 C321 1.528(2) . ?
C31 C331 1.534(2) . ?
C32 C32 1.520(3) 2_666 ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C111 C112 1.377(3) . ?
C111 C116 1.392(3) . ?
C112 C113 1.389(3) . ?
C113 C114 1.367(4) . ?
C113 H113 0.9500 . ?
C114 C115 1.378(4) . ?
C114 H114 0.9500 . ?
C115 C116 1.380(3) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C122 1.376(3) . ?
C121 C126 1.391(3) . ?
C122 C123 1.387(3) . ?
C123 C124 1.365(3) . ?
C123 H123 0.9500 . ?
C124 C125 1.379(3) . ?
C124 H124 0.9500 . ?
C125 C126 1.380(3) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C131 C132 1.389(2) . ?
C131 C136 1.394(2) . ?
C132 C133 1.385(3) . ?
C132 H132 0.9500 . ?
C133 C134 1.382(3) . ?
C133 H133 0.9500 . ?
C134 C135 1.381(3) . ?
C135 C136 1.381(2) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C211 C212 1.374(3) . ?
C211 C216 1.392(3) . ?
C212 C213 1.395(3) . ?
C213 C214 1.376(4) . ?
C213 H213 0.9500 . ?
C214 C215 1.382(4) . ?
C214 H214 0.9500 . ?
C215 C216 1.374(3) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C221 C222 1.379(3) . ?
C221 C226 1.397(3) . ?
C222 C223 1.387(3) . ?
C223 C224 1.374(3) . ?
C223 H223 0.9500 . ?
C224 C225 1.380(3) . ?
C224 H224 0.9500 . ?
C225 C226 1.375(3) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C231 C232 1.383(3) . ?
C231 C236 1.390(3) . ?
C232 C233 1.380(3) . ?
C232 H232 0.9500 . ?
C233 C234 1.379(3) . ?
C233 H233 0.9500 . ?
C234 C235 1.378(3) . ?
C235 C236 1.382(3) . ?
C235 H235 0.9500 . ?
C236 H236 0.9500 . ?
C311 C312 1.386(3) . ?
C311 C316 1.394(3) . ?
C312 C313 1.388(3) . ?
C313 C314 1.379(3) . ?
C313 H313 0.9500 . ?
C314 C315 1.381(3) . ?
C314 H314 0.9500 . ?
C315 C316 1.378(3) . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
C321 C322 1.383(3) . ?
C321 C326 1.393(3) . ?
C322 C323 1.391(3) . ?
C323 C324 1.371(3) . ?
C323 H323 0.9500 . ?
C324 C325 1.386(3) . ?
C324 H324 0.9500 . ?
C325 C326 1.381(3) . ?
C325 H325 0.9500 . ?
C326 H326 0.9500 . ?
C331 C336 1.376(2) . ?
C331 C332 1.398(2) . ?
C332 C333 1.375(3) . ?
C332 H332 0.9500 . ?
C333 C334 1.393(3) . ?
C333 H333 0.9500 . ?
C334 C335 1.376(3) . ?
C335 C336 1.397(3) . ?
C335 H335 0.9500 . ?
C336 H336 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
C112 O11 C122 118.56(15) . . ?
C134 O12 C1 117.03(15) . . ?
C212 O21 C222 118.47(16) . . ?
C234 O22 C2 117.49(16) . . ?
C312 O31 C322 118.30(14) . . ?
C334 O32 C3 117.07(16) . . ?
C12 N1 C11 115.88(13) . . ?
C12 N1 H1 108.7(13) . . ?
C11 N1 H1 108.1(13) . . ?
C22 N2 C21 115.72(17) . . ?
C22 N2 H2 108.9(17) . . ?
C21 N2 H2 108.5(17) . . ?
C32 N3 C31 115.68(14) . . ?
C32 N3 H3 107.9(13) . . ?
C31 N3 H3 106.7(13) . . ?
O12 C1 H1A 109.5 . . ?
O12 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O12 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O22 C2 H2A 109.5 . . ?
O22 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O22 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O32 C3 H3A 109.5 . . ?
O32 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
O32 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C11 C111 112.33(14) . . ?
N1 C11 C121 107.38(14) . . ?
C111 C11 C121 109.04(14) . . ?
N1 C11 C131 107.58(13) . . ?
C111 C11 C131 110.52(14) . . ?
C121 C11 C131 109.93(13) . . ?
N1 C12 C12 109.61(17) . 2_556 ?
N1 C12 H12A 109.7 . . ?
C12 C12 H12A 109.7 2_556 . ?
N1 C12 H12B 109.7 . . ?
C12 C12 H12B 109.7 2_556 . ?
H12A C12 H12B 108.2 . . ?
N2 C21 C221 108.28(15) . . ?
N2 C21 C211 112.99(16) . . ?
C221 C21 C211 109.44(15) . . ?
N2 C21 C231 109.19(15) . . ?
C221 C21 C231 108.09(15) . . ?
C211 C21 C231 108.74(15) . . ?
N2 C22 C22 112.5(2) . 2_655 ?
N2 C22 H22A 109.1 . . ?
C22 C22 H22A 109.1 2_655 . ?
N2 C22 H22B 109.1 . . ?
C22 C22 H22B 109.1 2_655 . ?
H22A C22 H22B 107.8 . . ?
N3 C31 C311 110.32(14) . . ?
N3 C31 C321 108.75(14) . . ?
C311 C31 C321 109.04(14) . . ?
N3 C31 C331 108.32(14) . . ?
C311 C31 C331 111.20(14) . . ?
C321 C31 C331 109.16(14) . . ?
N3 C32 C32 109.13(18) . 2_666 ?
N3 C32 H32A 109.9 . . ?
C32 C32 H32A 109.9 2_666 . ?
N3 C32 H32B 109.9 . . ?
C32 C32 H32B 109.9 2_666 . ?
H32A C32 H32B 108.3 . . ?
C112 C111 C116 116.95(18) . . ?
C112 C111 C11 122.20(17) . . ?
C116 C111 C11 120.81(16) . . ?
O11 C112 C111 123.35(18) . . ?
O11 C112 C113 114.72(19) . . ?
C111 C112 C113 121.9(2) . . ?
C114 C113 C112 119.6(2) . . ?
C114 C113 H113 120.2 . . ?
C112 C113 H113 120.2 . . ?
C113 C114 C115 120.2(2) . . ?
C113 C114 H114 119.9 . . ?
C115 C114 H114 119.9 . . ?
C114 C115 C116 119.3(2) . . ?
C114 C115 H115 120.3 . . ?
C116 C115 H115 120.3 . . ?
C115 C116 C111 122.0(2) . . ?
C115 C116 H116 119.0 . . ?
C111 C116 H116 119.0 . . ?
C122 C121 C126 116.83(17) . . ?
C122 C121 C11 122.53(16) . . ?
C126 C121 C11 120.55(16) . . ?
O11 C122 C121 122.94(17) . . ?
O11 C122 C123 115.09(18) . . ?
C121 C122 C123 121.97(19) . . ?
C124 C123 C122 119.8(2) . . ?
C124 C123 H123 120.1 . . ?
C122 C123 H123 120.1 . . ?
C123 C124 C125 119.9(2) . . ?
C123 C124 H124 120.0 . . ?
C125 C124 H124 120.0 . . ?
C124 C125 C126 119.48(19) . . ?
C124 C125 H125 120.3 . . ?
C126 C125 H125 120.3 . . ?
C125 C126 C121 121.95(18) . . ?
C125 C126 H126 119.0 . . ?
C121 C126 H126 119.0 . . ?
C132 C131 C136 117.48(16) . . ?
C132 C131 C11 121.08(15) . . ?
C136 C131 C11 121.40(15) . . ?
C133 C132 C131 121.62(17) . . ?
C133 C132 H132 119.2 . . ?
C131 C132 H132 119.2 . . ?
C134 C133 C132 119.78(17) . . ?
C134 C133 H133 120.1 . . ?
C132 C133 H133 120.1 . . ?
O12 C134 C135 115.64(16) . . ?
O12 C134 C133 124.69(16) . . ?
C135 C134 C133 119.63(16) . . ?
C136 C135 C134 120.20(16) . . ?
C136 C135 H135 119.9 . . ?
C134 C135 H135 119.9 . . ?
C135 C136 C131 121.29(16) . . ?
C135 C136 H136 119.4 . . ?
C131 C136 H136 119.4 . . ?
C212 C211 C216 117.28(19) . . ?
C212 C211 C21 122.84(17) . . ?
C216 C211 C21 119.82(19) . . ?
C211 C212 O21 122.99(17) . . ?
C211 C212 C213 122.0(2) . . ?
O21 C212 C213 115.05(19) . . ?
C214 C213 C212 119.3(2) . . ?
C214 C213 H213 120.4 . . ?
C212 C213 H213 120.4 . . ?
C213 C214 C215 119.8(2) . . ?
C213 C214 H214 120.1 . . ?
C215 C214 H214 120.1 . . ?
C216 C215 C214 120.0(2) . . ?
C216 C215 H215 120.0 . . ?
C214 C215 H215 120.0 . . ?
C215 C216 C211 121.7(2) . . ?
C215 C216 H216 119.2 . . ?
C211 C216 H216 119.2 . . ?
C222 C221 C226 117.45(17) . . ?
C222 C221 C21 122.66(17) . . ?
C226 C221 C21 119.87(17) . . ?
C221 C222 O21 123.29(17) . . ?
C221 C222 C223 121.29(19) . . ?
O21 C222 C223 115.42(18) . . ?
C224 C223 C222 119.9(2) . . ?
C224 C223 H223 120.1 . . ?
C222 C223 H223 120.1 . . ?
C223 C224 C225 120.18(19) . . ?
C223 C224 H224 119.9 . . ?
C225 C224 H224 119.9 . . ?
C226 C225 C224 119.32(19) . . ?
C226 C225 H225 120.3 . . ?
C224 C225 H225 120.3 . . ?
C225 C226 C221 121.82(19) . . ?
C225 C226 H226 119.1 . . ?
C221 C226 H226 119.1 . . ?
C232 C231 C236 117.21(18) . . ?
C232 C231 C21 119.10(17) . . ?
C236 C231 C21 123.63(17) . . ?
C233 C232 C231 122.57(18) . . ?
C233 C232 H232 118.7 . . ?
C231 C232 H232 118.7 . . ?
C234 C233 C232 119.22(19) . . ?
C234 C233 H233 120.4 . . ?
C232 C233 H233 120.4 . . ?
O22 C234 C235 116.61(18) . . ?
O22 C234 C233 123.97(18) . . ?
C235 C234 C233 119.42(18) . . ?
C234 C235 C236 120.79(19) . . ?
C234 C235 H235 119.6 . . ?
C236 C235 H235 119.6 . . ?
C235 C236 C231 120.78(19) . . ?
C235 C236 H236 119.6 . . ?
C231 C236 H236 119.6 . . ?
C312 C311 C316 117.05(17) . . ?
C312 C311 C31 121.25(15) . . ?
C316 C311 C31 121.39(16) . . ?
O31 C312 C311 122.38(16) . . ?
O31 C312 C313 115.63(16) . . ?
C311 C312 C313 121.99(17) . . ?
C314 C313 C312 119.35(18) . . ?
C314 C313 H313 120.3 . . ?
C312 C313 H313 120.3 . . ?
C313 C314 C315 120.02(18) . . ?
C313 C314 H314 120.0 . . ?
C315 C314 H314 120.0 . . ?
C316 C315 C314 119.82(18) . . ?
C316 C315 H315 120.1 . . ?
C314 C315 H315 120.1 . . ?
C315 C316 C311 121.77(18) . . ?
C315 C316 H316 119.1 . . ?
C311 C316 H316 119.1 . . ?
C322 C321 C326 117.30(17) . . ?
C322 C321 C31 121.12(16) . . ?
C326 C321 C31 121.57(16) . . ?
O31 C322 C321 122.77(16) . . ?
O31 C322 C323 115.32(17) . . ?
C321 C322 C323 121.91(18) . . ?
C324 C323 C322 119.6(2) . . ?
C324 C323 H323 120.2 . . ?
C322 C323 H323 120.2 . . ?
C323 C324 C325 119.82(19) . . ?
C323 C324 H324 120.1 . . ?
C325 C324 H324 120.1 . . ?
C326 C325 C324 120.0(2) . . ?
C326 C325 H325 120.0 . . ?
C324 C325 H325 120.0 . . ?
C325 C326 C321 121.36(19) . . ?
C325 C326 H326 119.3 . . ?
C321 C326 H326 119.3 . . ?
C336 C331 C332 117.53(17) . . ?
C336 C331 C31 123.28(15) . . ?
C332 C331 C31 119.08(16) . . ?
C333 C332 C331 121.49(17) . . ?
C333 C332 H332 119.3 . . ?
C331 C332 H332 119.3 . . ?
C332 C333 C334 119.84(17) . . ?
C332 C333 H333 120.1 . . ?
C334 C333 H333 120.1 . . ?
O32 C334 C335 124.58(17) . . ?
O32 C334 C333 115.55(16) . . ?
C335 C334 C333 119.85(17) . . ?
C334 C335 C336 119.24(17) . . ?
C334 C335 H335 120.4 . . ?
C336 C335 H335 120.4 . . ?
C331 C336 C335 122.00(17) . . ?
C331 C336 H336 119.0 . . ?
C335 C336 H336 119.0 . . ?

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
C12 N1 C11 C111 56.1(2) . . . . ?
C12 N1 C11 C121 -63.80(18) . . . . ?
C12 N1 C11 C131 177.92(14) . . . . ?
C11 N1 C12 C12 172.31(17) . . . 2_556 ?
C22 N2 C21 C221 65.0(2) . . . . ?
C22 N2 C21 C211 -56.4(2) . . . . ?
C22 N2 C21 C231 -177.52(16) . . . . ?
C21 N2 C22 C22 -113.9(3) . . . 2_655 ?
C32 N3 C31 C311 61.86(19) . . . . ?
C32 N3 C31 C321 -57.68(19) . . . . ?
C32 N3 C31 C331 -176.21(14) . . . . ?
C31 N3 C32 C32 -179.59(17) . . . 2_666 ?
N1 C11 C111 C112 -108.6(2) . . . . ?
C121 C11 C111 C112 10.3(2) . . . . ?
C131 C11 C111 C112 131.24(18) . . . . ?
N1 C11 C111 C116 69.0(2) . . . . ?
C121 C11 C111 C116 -172.12(16) . . . . ?
C131 C11 C111 C116 -51.2(2) . . . . ?
C122 O11 C112 C111 -7.3(3) . . . . ?
C122 O11 C112 C113 172.4(2) . . . . ?
C116 C111 C112 O11 -179.2(2) . . . . ?
C11 C111 C112 O11 -1.6(3) . . . . ?
C116 C111 C112 C113 1.1(3) . . . . ?
C11 C111 C112 C113 178.7(2) . . . . ?
O11 C112 C113 C114 -179.7(2) . . . . ?
C111 C112 C113 C114 0.0(4) . . . . ?
C112 C113 C114 C115 -1.1(4) . . . . ?
C113 C114 C115 C116 1.0(4) . . . . ?
C114 C115 C116 C111 0.1(4) . . . . ?
C112 C111 C116 C115 -1.2(3) . . . . ?
C11 C111 C116 C115 -178.86(19) . . . . ?
N1 C11 C121 C122 110.21(19) . . . . ?
C111 C11 C121 C122 -11.7(2) . . . . ?
C131 C11 C121 C122 -133.04(18) . . . . ?
N1 C11 C121 C126 -66.1(2) . . . . ?
C111 C11 C121 C126 171.92(16) . . . . ?
C131 C11 C121 C126 50.6(2) . . . . ?
C112 O11 C122 C121 5.7(3) . . . . ?
C112 O11 C122 C123 -175.0(2) . . . . ?
C126 C121 C122 O11 -179.0(2) . . . . ?
C11 C121 C122 O11 4.5(3) . . . . ?
C126 C121 C122 C123 1.8(3) . . . . ?
C11 C121 C122 C123 -174.6(2) . . . . ?
O11 C122 C123 C124 179.8(2) . . . . ?
C121 C122 C123 C124 -0.9(4) . . . . ?
C122 C123 C124 C125 -0.9(4) . . . . ?
C123 C124 C125 C126 1.7(4) . . . . ?
C124 C125 C126 C121 -0.7(3) . . . . ?
C122 C121 C126 C125 -1.0(3) . . . . ?
C11 C121 C126 C125 175.55(18) . . . . ?
N1 C11 C131 C132 -164.03(16) . . . . ?
C111 C11 C131 C132 -41.1(2) . . . . ?
C121 C11 C131 C132 79.3(2) . . . . ?
N1 C11 C131 C136 18.4(2) . . . . ?
C111 C11 C131 C136 141.41(16) . . . . ?
C121 C11 C131 C136 -98.18(18) . . . . ?
C136 C131 C132 C133 0.1(3) . . . . ?
C11 C131 C132 C133 -177.53(17) . . . . ?
C131 C132 C133 C134 0.1(3) . . . . ?
C1 O12 C134 C135 -164.68(19) . . . . ?
C1 O12 C134 C133 17.4(3) . . . . ?
C132 C133 C134 O12 177.50(17) . . . . ?
C132 C133 C134 C135 -0.4(3) . . . . ?
O12 C134 C135 C136 -177.69(16) . . . . ?
C133 C134 C135 C136 0.4(3) . . . . ?
C134 C135 C136 C131 -0.1(3) . . . . ?
C132 C131 C136 C135 -0.1(3) . . . . ?
C11 C131 C136 C135 177.52(16) . . . . ?
N2 C21 C211 C212 126.5(2) . . . . ?
C221 C21 C211 C212 5.8(2) . . . . ?
C231 C21 C211 C212 -112.1(2) . . . . ?
N2 C21 C211 C216 -56.4(2) . . . . ?
C221 C21 C211 C216 -177.15(18) . . . . ?
C231 C21 C211 C216 65.0(2) . . . . ?
C216 C211 C212 O21 176.98(19) . . . . ?
C21 C211 C212 O21 -5.9(3) . . . . ?
C216 C211 C212 C213 -2.9(3) . . . . ?
C21 C211 C212 C213 174.30(18) . . . . ?
C222 O21 C212 C211 1.2(3) . . . . ?
C222 O21 C212 C213 -178.91(18) . . . . ?
C211 C212 C213 C214 2.5(3) . . . . ?
O21 C212 C213 C214 -177.4(2) . . . . ?
C212 C213 C214 C215 -0.1(4) . . . . ?
C213 C214 C215 C216 -1.7(4) . . . . ?
C214 C215 C216 C211 1.3(4) . . . . ?
C212 C211 C216 C215 1.0(3) . . . . ?
C21 C211 C216 C215 -176.3(2) . . . . ?
N2 C21 C221 C222 -125.40(19) . . . . ?
C211 C21 C221 C222 -1.8(2) . . . . ?
C231 C21 C221 C222 116.43(19) . . . . ?
N2 C21 C221 C226 56.0(2) . . . . ?
C211 C21 C221 C226 179.57(16) . . . . ?
C231 C21 C221 C226 -62.1(2) . . . . ?
C226 C221 C222 O21 176.31(18) . . . . ?
C21 C221 C222 O21 -2.3(3) . . . . ?
C226 C221 C222 C223 -3.0(3) . . . . ?
C21 C221 C222 C223 178.36(18) . . . . ?
C212 O21 C222 C221 2.9(3) . . . . ?
C212 O21 C222 C223 -177.75(18) . . . . ?
C221 C222 C223 C224 2.4(3) . . . . ?
O21 C222 C223 C224 -177.0(2) . . . . ?
C222 C223 C224 C225 0.2(3) . . . . ?
C223 C224 C225 C226 -2.1(3) . . . . ?
C224 C225 C226 C221 1.4(3) . . . . ?
C222 C221 C226 C225 1.1(3) . . . . ?
C21 C221 C226 C225 179.77(18) . . . . ?
N2 C21 C231 C232 169.40(17) . . . . ?
C221 C21 C231 C232 -73.0(2) . . . . ?
C211 C21 C231 C232 45.7(2) . . . . ?
N2 C21 C231 C236 -13.6(3) . . . . ?
C221 C21 C231 C236 104.0(2) . . . . ?
C211 C21 C231 C236 -137.3(2) . . . . ?
C236 C231 C232 C233 -0.3(3) . . . . ?
C21 C231 C232 C233 176.90(18) . . . . ?
C231 C232 C233 C234 1.3(3) . . . . ?
C2 O22 C234 C235 -172.4(2) . . . . ?
C2 O22 C234 C233 8.1(3) . . . . ?
C232 C233 C234 O22 178.24(18) . . . . ?
C232 C233 C234 C235 -1.2(3) . . . . ?
O22 C234 C235 C236 -179.4(2) . . . . ?
C233 C234 C235 C236 0.1(3) . . . . ?
C234 C235 C236 C231 1.0(3) . . . . ?
C232 C231 C236 C235 -0.9(3) . . . . ?
C21 C231 C236 C235 -177.92(19) . . . . ?
N3 C31 C311 C312 -97.12(18) . . . . ?
C321 C31 C311 C312 22.3(2) . . . . ?
C331 C31 C311 C312 142.67(16) . . . . ?
N3 C31 C311 C316 76.4(2) . . . . ?
C321 C31 C311 C316 -164.27(15) . . . . ?
C331 C31 C311 C316 -43.8(2) . . . . ?
C322 O31 C312 C311 -11.8(2) . . . . ?
C322 O31 C312 C313 167.84(16) . . . . ?
C316 C311 C312 O31 178.08(16) . . . . ?
C31 C311 C312 O31 -8.2(2) . . . . ?
C316 C311 C312 C313 -1.5(3) . . . . ?
C31 C311 C312 C313 172.26(16) . . . . ?
O31 C312 C313 C314 -178.63(16) . . . . ?
C311 C312 C313 C314 1.0(3) . . . . ?
C312 C313 C314 C315 0.1(3) . . . . ?
C313 C314 C315 C316 -0.6(3) . . . . ?
C314 C315 C316 C311 0.0(3) . . . . ?
C312 C311 C316 C315 1.0(3) . . . . ?
C31 C311 C316 C315 -172.74(17) . . . . ?
N3 C31 C321 C322 101.08(18) . . . . ?
C311 C31 C321 C322 -19.3(2) . . . . ?
C331 C31 C321 C322 -140.92(16) . . . . ?
N3 C31 C321 C326 -77.9(2) . . . . ?
C311 C31 C321 C326 161.77(16) . . . . ?
C331 C31 C321 C326 40.1(2) . . . . ?
C312 O31 C322 C321 14.9(2) . . . . ?
C312 O31 C322 C323 -165.18(16) . . . . ?
C326 C321 C322 O31 -179.00(16) . . . . ?
C31 C321 C322 O31 2.0(3) . . . . ?
C326 C321 C322 C323 1.1(3) . . . . ?
C31 C321 C322 C323 -177.91(17) . . . . ?
O31 C322 C323 C324 179.72(18) . . . . ?
C321 C322 C323 C324 -0.4(3) . . . . ?
C322 C323 C324 C325 -0.5(3) . . . . ?
C323 C324 C325 C326 0.6(3) . . . . ?
C324 C325 C326 C321 0.1(3) . . . . ?
C322 C321 C326 C325 -1.0(3) . . . . ?
C31 C321 C326 C325 178.05(18) . . . . ?
N3 C31 C331 C336 3.4(2) . . . . ?
C311 C31 C331 C336 124.80(18) . . . . ?
C321 C31 C331 C336 -114.84(18) . . . . ?
N3 C31 C331 C332 179.68(16) . . . . ?
C311 C31 C331 C332 -58.9(2) . . . . ?
C321 C31 C331 C332 61.4(2) . . . . ?
C336 C331 C332 C333 2.1(3) . . . . ?
C31 C331 C332 C333 -174.38(18) . . . . ?
C331 C332 C333 C334 -1.1(3) . . . . ?
C3 O32 C334 C335 5.1(3) . . . . ?
C3 O32 C334 C333 -176.27(18) . . . . ?
C332 C333 C334 O32 -179.66(18) . . . . ?
C332 C333 C334 C335 -0.9(3) . . . . ?
O32 C334 C335 C336 -179.56(17) . . . . ?
C333 C334 C335 C336 1.9(3) . . . . ?
C332 C331 C336 C335 -1.2(3) . . . . ?
C31 C331 C336 C335 175.16(17) . . . . ?
C334 C335 C336 C331 -0.8(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3 O12 0.91(2) 2.52(2) 3.373(2) 155.9(17) . yes
C2 H2B O32 0.98 2.55 3.418(3) 148 2_566 yes
C12 H12A O31 0.99 2.58 3.478(2) 151 1_545 yes
C136 H136 N1 0.95 2.38 2.748(2) 103 . yes
C236 H236 N2 0.95 2.47 2.815(3) 101 . yes
C336 H336 N3 0.95 2.39 2.771(2) 104 . yes

_refine_diff_density_max         0.314
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.046

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

data_cq366
_database_code_depnum_ccdc_archive 'CCDC 2530254'
loop_
_audit_author_name
_audit_author_address
'Eric Hosten'
;Nelson Mandela University
South Africa
;
_audit_update_record             
;
2026-02-10 deposited with the CCDC.	2026-04-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2025/1
_shelx_SHELXL_version_number     2025/1
_chemical_name_systematic        
;
N,N'-Bis(9-(4-methoxyphenyl)-9H-xanthen-9-yl)ethane-1,2-diamine
;
_chemical_name_common            ?
_chemical_temperature_decomposition 314.45
_chemical_formula_moiety         'C42 H36 N2 O4, 2(C8 H10)'
_chemical_formula_sum            'C58 H56 N2 O4'
_chemical_formula_weight         845.04

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

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

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

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

_cell_length_a                   8.6383(3)
_cell_length_b                   9.2258(3)
_cell_length_c                   15.8317(5)
_cell_angle_alpha                104.0600(10)
_cell_angle_beta                 91.0520(10)
_cell_angle_gamma                108.3170(10)
_cell_volume                     1155.74(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9268
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      28.15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_F_000             450
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.429
_exptl_crystal_size_mid          0.311
_exptl_crystal_size_min          0.308
_exptl_absorpt_coefficient_mu    0.075
_shelx_estimated_absorpt_T_min   0.968
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6978
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2016/2 (Krause, 2015)'
_exptl_absorpt_special_details   
'Additional spherical absorption correction applied with mu*r =  0.20'
_diffrn_ambient_temperature      200(2)
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_power             70
_diffrn_source_voltage           50
_diffrn_source_current           1.4
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Bruker PHOTON II 7 CCD detector'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            100762
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.429
_diffrn_reflns_theta_max         28.291
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5731
_reflns_number_gt                4256
_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 Instrument Service V6.2.16'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT-2019/3 (Sheldrick, 2015a)'
_computing_structure_refinement  
'SHELXL-2025/1 (Sheldrick, 2015b) and ShelXle (Hübschle, 2011)'
_computing_molecular_graphics    'Ortep-3 for Windows V2023.1 (Farrugia, 2012)'
_computing_publication_material  
'PLATON (Spek, 2009) and MERCURY (Macrae, 2008)'

_refine_special_details          
;All non-hydrogen atoms were refined anisotropically. Carbon-bound H atoms were
placed in calculated positions and were included in the refinement in the riding
model approximation, with Uiso(H) set to 1.2 Ueq(C).

The H atoms of the methyl groups were allowed to rotate with a fixed angle
around the C---C bonds to best fit the experimental electron density (HFIX 137
in the SHELXL program (Sheldrick, 2015b)), with Uiso(H) set to
1.5Ueq(C).

The nitrogen-bound H atoms were located on the difference map and allowed to 
refined freely.

One of the guest molecules p-Xylene is disordered over two positions 
necessitating the use of RIGU.

A reflection with large difference between its observed and calculated
intensities was omitted. This is due to obstruction by the beam stop.,Disorder
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0516P)²+0.6464P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2025/1 (Sheldrick 2025)'
_refine_ls_extinction_coef       0.033(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5731
_refine_ls_number_parameters     335
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1605
_refine_ls_wR_factor_gt          0.1252
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.104
_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 0.91525(16) 0.78484(16) 0.70126(12) 0.0625(4) Uani 1 1 d . . . . .
O2 O 0.33468(18) 0.17046(17) 0.93615(9) 0.0553(4) Uani 1 1 d . . . . .
N1 N 0.50258(15) 0.45459(15) 0.60861(8) 0.0286(3) Uani 1 1 d . . . . .
C1 C 0.61306(16) 0.51707(16) 0.69175(9) 0.0269(3) Uani 1 1 d . . . . .
C2 C 0.56538(18) 0.52795(19) 0.53835(9) 0.0330(3) Uani 1 1 d . . . . .
H2A H 0.662887 0.499684 0.518987 0.040 Uiso 1 1 calc R U . . .
H2B H 0.599024 0.644500 0.560431 0.040 Uiso 1 1 calc R U . . .
C3 C 0.4260(3) 0.1920(3) 1.01616(12) 0.0605(6) Uani 1 1 d . . . . .
H3A H 0.525752 0.164865 1.003980 0.091 Uiso 1 1 calc R U . . .
H3B H 0.359536 0.123277 1.049755 0.091 Uiso 1 1 calc R U . . .
H3C H 0.455841 0.302647 1.050074 0.091 Uiso 1 1 calc R U . . .
C11 C 0.63019(18) 0.69121(17) 0.72803(9) 0.0302(3) Uani 1 1 d . . . . .
C12 C 0.7751(2) 0.8117(2) 0.73067(12) 0.0410(4) Uani 1 1 d . . . . .
C13 C 0.7880(3) 0.9702(2) 0.76288(15) 0.0544(5) Uani 1 1 d . . . . .
H13 H 0.889444 1.051070 0.764680 0.065 Uiso 1 1 calc R U . . .
C14 C 0.6541(3) 1.0093(2) 0.79195(13) 0.0513(5) Uani 1 1 d . . . . .
H14 H 0.662252 1.117210 0.813267 0.062 Uiso 1 1 calc R U . . .
C15 C 0.5077(2) 0.8918(2) 0.79021(11) 0.0448(4) Uani 1 1 d . . . . .
H15 H 0.414851 0.918526 0.810389 0.054 Uiso 1 1 calc R U . . .
C16 C 0.4963(2) 0.73435(19) 0.75895(10) 0.0366(3) Uani 1 1 d . . . . .
H16 H 0.395163 0.654073 0.758557 0.044 Uiso 1 1 calc R U . . .
C21 C 0.78247(18) 0.50315(18) 0.67700(9) 0.0311(3) Uani 1 1 d . . . . .
C22 C 0.9185(2) 0.6321(2) 0.67938(12) 0.0417(4) Uani 1 1 d . . . . .
C23 C 1.0699(2) 0.6154(3) 0.66035(16) 0.0570(5) Uani 1 1 d . . . . .
H23 H 1.162005 0.706128 0.662255 0.068 Uiso 1 1 calc R U . . .
C24 C 1.0858(2) 0.4681(3) 0.63891(14) 0.0533(5) Uani 1 1 d . . . . .
H24 H 1.188238 0.456072 0.624717 0.064 Uiso 1 1 calc R U . . .
C25 C 0.9529(2) 0.3378(2) 0.63804(14) 0.0516(5) Uani 1 1 d . . . . .
H25 H 0.964204 0.235730 0.624670 0.062 Uiso 1 1 calc R U . . .
C26 C 0.8029(2) 0.3548(2) 0.65655(12) 0.0432(4) Uani 1 1 d . . . . .
H26 H 0.711851 0.263595 0.655333 0.052 Uiso 1 1 calc R U . . .
C31 C 0.53596(17) 0.42395(17) 0.75707(9) 0.0286(3) Uani 1 1 d . . . . .
C32 C 0.38057(19) 0.3134(2) 0.74139(10) 0.0380(4) Uani 1 1 d . . . . .
H32 H 0.316004 0.293792 0.688034 0.046 Uiso 1 1 calc R U . . .
C33 C 0.3168(2) 0.2302(2) 0.80239(12) 0.0440(4) Uani 1 1 d . . . . .
H33 H 0.210675 0.152871 0.789935 0.053 Uiso 1 1 calc R U . . .
C34 C 0.4085(2) 0.2602(2) 0.88126(10) 0.0389(4) Uani 1 1 d . . . . .
C35 C 0.5627(2) 0.3715(2) 0.89909(10) 0.0397(4) Uani 1 1 d . . . . .
H35 H 0.625523 0.393471 0.953349 0.048 Uiso 1 1 calc R U . . .
C36 C 0.6257(2) 0.45153(19) 0.83676(10) 0.0360(3) Uani 1 1 d . . . . .
H36 H 0.732826 0.527097 0.848877 0.043 Uiso 1 1 calc R U . . .
H1 H 0.491(2) 0.352(2) 0.5908(13) 0.042(5) Uiso 1 1 d . . . . .
C41 C 0.0331(3) 0.6332(3) 0.96598(18) 0.0710(6) Uani 1 1 d D . . . .
C42 C -0.0280(3) 0.6327(3) 1.04536(18) 0.0756(7) Uani 1 1 d D . . . .
H42 H -0.048674 0.724435 1.078146 0.091 Uiso 1 1 calc R U . . .
C43 C -0.0602(3) 0.5032(4) 1.07869(17) 0.0770(7) Uani 1 1 d D . . . .
H43 H -0.102108 0.507858 1.133980 0.092 Uiso 1 1 calc R U . . .
C44 C 0.0679(5) 0.7749(4) 0.9294(3) 0.1192(14) Uani 1 1 d D . . . .
H44A H 0.054751 0.739983 0.865318 0.179 Uiso 1 1 calc R U . . .
H44B H 0.180511 0.845163 0.949711 0.179 Uiso 1 1 calc R U . . .
H44C H -0.008765 0.831778 0.949391 0.179 Uiso 1 1 calc R U . . .
C51 C 0.3484(9) -0.0185(7) 0.5359(4) 0.0724(16) Uani 0.749(7) 1 d D . P A 1
C52 C 0.3840(9) 0.0521(5) 0.4679(5) 0.0715(16) Uani 0.749(7) 1 d D . P A 1
H52 H 0.305707 0.089015 0.444856 0.086 Uiso 0.749(7) 1 calc R U P A 1
C53 C 0.5319(12) 0.0696(7) 0.4330(3) 0.0762(19) Uani 0.749(7) 1 d D . P A 1
H53 H 0.552660 0.118325 0.386117 0.091 Uiso 0.749(7) 1 calc R U P A 1
C54 C 0.1858(6) -0.0410(5) 0.5723(3) 0.1010(18) Uani 0.749(7) 1 d D . P A 1
H54A H 0.137225 0.034386 0.558669 0.151 Uiso 0.749(7) 1 calc R U P A 1
H54B H 0.201526 -0.022987 0.635972 0.151 Uiso 0.749(7) 1 calc R U P A 1
H54C H 0.112560 -0.149171 0.546154 0.151 Uiso 0.749(7) 1 calc R U P A 1
C61 C 0.3525(13) 0.026(2) 0.5070(12) 0.053(3) Uani 0.251(7) 1 d D . P A 2
C62 C 0.442(2) 0.049(2) 0.4366(11) 0.059(4) Uani 0.251(7) 1 d D . P A 2
H62 H 0.400320 0.084282 0.392166 0.071 Uiso 0.251(7) 1 calc R U P A 2
C63 C 0.5893(18) 0.0233(14) 0.4300(12) 0.049(3) Uani 0.251(7) 1 d D . P A 2
H63 H 0.649471 0.039900 0.381620 0.059 Uiso 0.251(7) 1 calc R U P A 2
C64 C 0.1911(13) 0.0611(15) 0.5097(11) 0.106(7) Uani 0.251(7) 1 d D . P A 2
H64A H 0.142420 0.040916 0.449811 0.160 Uiso 0.251(7) 1 calc R U P A 2
H64B H 0.211494 0.172137 0.540725 0.160 Uiso 0.251(7) 1 calc R U P A 2
H64C H 0.115570 -0.007376 0.540281 0.160 Uiso 0.251(7) 1 calc R U P A 2


loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4.00 -3.00 2.00 0.1890
-4.00 3.00 -1.00 0.1690
-4.00 3.00 2.00 0.1500
-3.00 4.00 0.00 0.1350
-3.00 0.00 2.00 0.1840
-3.00 -4.00 4.00 0.2110
-3.00 4.00 4.00 0.1420
-3.00 3.00 -1.00 0.1560
-3.00 -2.00 4.00 0.1860
-2.00 -1.00 4.00 0.1960
0.00 0.00 1.00 0.1230
0.00 0.00 -1.00 0.1540
1.00 -1.00 0.00 0.1540
1.00 1.00 4.00 0.1210
1.00 0.00 2.00 0.1340
1.00 4.00 -1.00 0.2130
1.00 1.00 -3.00 0.1860
2.00 1.00 -1.00 0.1960
2.00 1.00 4.00 0.1400
3.00 -4.00 0.00 0.1840
3.00 -4.00 3.00 0.1820
3.00 3.00 -2.00 0.1980
4.00 -3.00 -1.00 0.1580
4.00 -4.00 3.00 0.1490

_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 C22 1.377(2) . ?
O1 C12 1.377(2) . ?
O2 C34 1.3730(19) . ?
O2 C3 1.417(2) . ?
N1 C2 1.4652(18) . ?
N1 C1 1.4883(17) . ?
N1 H1 0.89(2) . ?
C1 C21 1.5260(19) . ?
C1 C11 1.5272(19) . ?
C1 C31 1.5324(19) . ?
C2 C2 1.515(3) 2_666 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C11 C12 1.380(2) . ?
C11 C16 1.397(2) . ?
C12 C13 1.395(2) . ?
C13 C14 1.372(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.377(2) . ?
C21 C26 1.396(2) . ?
C22 C23 1.394(2) . ?
C23 C24 1.370(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.374(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.381(2) . ?
C31 C36 1.393(2) . ?
C32 C33 1.393(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.377(3) . ?
C35 C36 1.391(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.373(4) . ?
C41 C43 1.377(4) 2_567 ?
C41 C44 1.503(4) . ?
C42 C43 1.373(4) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C51 C52 1.380(5) . ?
C51 C53 1.391(7) 2_656 ?
C51 C54 1.501(7) . ?
C52 C53 1.379(7) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C61 C63 1.343(16) 2_656 ?
C61 C62 1.389(13) . ?
C61 C64 1.525(11) . ?
C62 C63 1.368(12) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C22 O1 C12 118.70(13) . . ?
C34 O2 C3 117.34(16) . . ?
C2 N1 C1 114.71(11) . . ?
C2 N1 H1 108.1(12) . . ?
C1 N1 H1 105.8(13) . . ?
N1 C1 C21 111.46(11) . . ?
N1 C1 C11 108.12(11) . . ?
C21 C1 C11 109.10(12) . . ?
N1 C1 C31 108.84(11) . . ?
C21 C1 C31 109.61(11) . . ?
C11 C1 C31 109.68(11) . . ?
N1 C2 C2 110.20(15) . 2_666 ?
N1 C2 H2A 109.6 . . ?
C2 C2 H2A 109.6 2_666 . ?
N1 C2 H2B 109.6 . . ?
C2 C2 H2B 109.6 2_666 . ?
H2A C2 H2B 108.1 . . ?
O2 C3 H3A 109.5 . . ?
O2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
O2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C12 C11 C16 117.31(14) . . ?
C12 C11 C1 122.29(13) . . ?
C16 C11 C1 120.39(13) . . ?
O1 C12 C11 122.94(15) . . ?
O1 C12 C13 115.49(16) . . ?
C11 C12 C13 121.57(16) . . ?
C14 C13 C12 119.89(18) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 119.93(16) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 119.86(17) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C11 121.44(16) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
C22 C21 C26 117.26(14) . . ?
C22 C21 C1 122.58(13) . . ?
C26 C21 C1 120.10(14) . . ?
O1 C22 C21 122.77(14) . . ?
O1 C22 C23 115.67(16) . . ?
C21 C22 C23 121.56(16) . . ?
C24 C23 C22 119.94(18) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 119.68(16) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 120.18(17) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 121.35(17) . . ?
C25 C26 H26 119.3 . . ?
C21 C26 H26 119.3 . . ?
C32 C31 C36 117.70(14) . . ?
C32 C31 C1 123.38(12) . . ?
C36 C31 C1 118.92(13) . . ?
C31 C32 C33 121.20(15) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C34 C33 C32 119.93(16) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
O2 C34 C35 124.85(15) . . ?
O2 C34 C33 115.11(16) . . ?
C35 C34 C33 120.04(15) . . ?
C34 C35 C36 119.27(14) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C35 C36 C31 121.85(15) . . ?
C35 C36 H36 119.1 . . ?
C31 C36 H36 119.1 . . ?
C42 C41 C43 116.5(3) . 2_567 ?
C42 C41 C44 121.8(3) . . ?
C43 C41 C44 121.7(3) 2_567 . ?
C41 C42 C43 121.8(2) . . ?
C41 C42 H42 119.1 . . ?
C43 C42 H42 119.1 . . ?
C42 C43 C41 121.7(3) . 2_567 ?
C42 C43 H43 119.2 . . ?
C41 C43 H43 119.2 2_567 . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C52 C51 C53 116.9(5) . 2_656 ?
C52 C51 C54 120.7(9) . . ?
C53 C51 C54 122.4(7) 2_656 . ?
C53 C52 C51 120.8(5) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C52 C53 C51 122.4(4) . 2_656 ?
C52 C53 H53 118.8 . . ?
C51 C53 H53 118.8 2_656 . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C63 C61 C62 119.6(9) 2_656 . ?
C63 C61 C64 122.6(17) 2_656 . ?
C62 C61 C64 117.8(17) . . ?
C63 C62 C61 121.4(13) . . ?
C63 C62 H62 119.3 . . ?
C61 C62 H62 119.3 . . ?
C61 C63 C62 119.0(13) 2_656 . ?
C61 C63 H63 120.5 2_656 . ?
C62 C63 H63 120.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 C21 -56.05(16) . . . . ?
C2 N1 C1 C11 63.85(15) . . . . ?
C2 N1 C1 C31 -177.06(11) . . . . ?
C1 N1 C2 C2 -172.33(15) . . . 2_666 ?
N1 C1 C11 C12 -111.19(15) . . . . ?
C21 C1 C11 C12 10.19(19) . . . . ?
C31 C1 C11 C12 130.26(15) . . . . ?
N1 C1 C11 C16 67.82(16) . . . . ?
C21 C1 C11 C16 -170.80(13) . . . . ?
C31 C1 C11 C16 -50.73(17) . . . . ?
C22 O1 C12 C11 -9.1(3) . . . . ?
C22 O1 C12 C13 171.55(18) . . . . ?
C16 C11 C12 O1 -179.25(16) . . . . ?
C1 C11 C12 O1 -0.2(3) . . . . ?
C16 C11 C12 C13 0.0(3) . . . . ?
C1 C11 C12 C13 179.08(16) . . . . ?
O1 C12 C13 C14 178.60(18) . . . . ?
C11 C12 C13 C14 -0.7(3) . . . . ?
C12 C13 C14 C15 0.8(3) . . . . ?
C13 C14 C15 C16 -0.1(3) . . . . ?
C14 C15 C16 C11 -0.6(3) . . . . ?
C12 C11 C16 C15 0.7(2) . . . . ?
C1 C11 C16 C15 -178.41(14) . . . . ?
N1 C1 C21 C22 106.97(16) . . . . ?
C11 C1 C21 C22 -12.36(19) . . . . ?
C31 C1 C21 C22 -132.47(15) . . . . ?
N1 C1 C21 C26 -70.27(17) . . . . ?
C11 C1 C21 C26 170.40(14) . . . . ?
C31 C1 C21 C26 50.29(18) . . . . ?
C12 O1 C22 C21 6.9(3) . . . . ?
C12 O1 C22 C23 -172.53(18) . . . . ?
C26 C21 C22 O1 -178.01(17) . . . . ?
C1 C21 C22 O1 4.7(3) . . . . ?
C26 C21 C22 C23 1.4(3) . . . . ?
C1 C21 C22 C23 -175.95(17) . . . . ?
O1 C22 C23 C24 179.21(19) . . . . ?
C21 C22 C23 C24 -0.2(3) . . . . ?
C22 C23 C24 C25 -1.3(3) . . . . ?
C23 C24 C25 C26 1.6(3) . . . . ?
C24 C25 C26 C21 -0.4(3) . . . . ?
C22 C21 C26 C25 -1.1(3) . . . . ?
C1 C21 C26 C25 176.33(16) . . . . ?
N1 C1 C31 C32 -6.53(18) . . . . ?
C21 C1 C31 C32 -128.67(15) . . . . ?
C11 C1 C31 C32 111.57(15) . . . . ?
N1 C1 C31 C36 173.73(12) . . . . ?
C21 C1 C31 C36 51.59(17) . . . . ?
C11 C1 C31 C36 -68.17(16) . . . . ?
C36 C31 C32 C33 -1.2(2) . . . . ?
C1 C31 C32 C33 179.07(15) . . . . ?
C31 C32 C33 C34 1.4(3) . . . . ?
C3 O2 C34 C35 -1.5(3) . . . . ?
C3 O2 C34 C33 177.47(17) . . . . ?
C32 C33 C34 O2 -179.38(16) . . . . ?
C32 C33 C34 C35 -0.4(3) . . . . ?
O2 C34 C35 C36 178.12(15) . . . . ?
C33 C34 C35 C36 -0.8(2) . . . . ?
C34 C35 C36 C31 1.0(2) . . . . ?
C32 C31 C36 C35 0.0(2) . . . . ?
C1 C31 C36 C35 179.76(13) . . . . ?
C43 C41 C42 C43 0.2(4) 2_567 . . . ?
C44 C41 C42 C43 179.9(3) . . . . ?
C41 C42 C43 C41 -0.2(4) . . . 2_567 ?
C53 C51 C52 C53 0.2(9) 2_656 . . . ?
C54 C51 C52 C53 -178.5(4) . . . . ?
C51 C52 C53 C51 -0.2(9) . . . 2_656 ?
C63 C61 C62 C63 0(2) 2_656 . . . ?
C64 C61 C62 C63 179.0(13) . . . . ?
C61 C62 C63 C61 0(2) . . . 2_656 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C32 H32 N1 0.95 2.42 2.7884(19) 103 . yes

_refine_diff_density_max         0.302
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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_cq395
_database_code_depnum_ccdc_archive 'CCDC 2530252'
loop_
_audit_author_name
_audit_author_address
'Eric Hosten'
;Nelson Mandela University
South Africa
;
_audit_update_record             
;
2026-02-10 deposited with the CCDC.	2026-04-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2025/1
_shelx_SHELXL_version_number     2025/1
_chemical_name_systematic        
;
N,N'-Bis(9-(4-methoxyphenyl)-9H-xanthen-9-yl)ethane-1,2-diamine
;
_chemical_name_common            ?
_chemical_temperature_decomposition 314.85
_chemical_formula_moiety         'C42 H36 N2 O4, C8 H10'
_chemical_formula_sum            'C50 H46 N2 O4'
_chemical_formula_weight         738.89

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                   17.8696(12)
_cell_length_b                   10.5775(7)
_cell_length_c                   22.5364(14)
_cell_angle_alpha                90
_cell_angle_beta                 111.015(2)
_cell_angle_gamma                90
_cell_volume                     3976.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9858
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      26.41

_exptl_crystal_description       platelet
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_F_000             1568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.502
_exptl_crystal_size_mid          0.358
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    0.078
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7078
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS V2016/2 (Krause, 2015)'
_exptl_absorpt_special_details   
'Additional spherical absorption correction applied with mu*r =  0.20'
_diffrn_ambient_temperature      200(2)
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_power             70
_diffrn_source_voltage           50
_diffrn_source_current           1.4
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Bruker PHOTON II 7 CCD detector'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            137242
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_av_R_equivalents  0.1057
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.155
_diffrn_reflns_theta_max         26.451
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8078
_reflns_number_gt                6436
_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 Instrument Service V6.2.16'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT-2019/3 (Sheldrick, 2015a)'
_computing_structure_refinement  
'SHELXL-2025/1 (Sheldrick, 2015b) and ShelXle (Hübschle, 2011)'
_computing_molecular_graphics    'Ortep-3 for Windows V2023.1 (Farrugia, 2012)'
_computing_publication_material  
'PLATON (Spek, 2009) and MERCURY (Macrae, 2008)'

_refine_special_details          
;All non-hydrogen atoms were refined anisotropically. Carbon-bound H atoms were
placed in calculated positions and were included in the refinement in the riding
model approximation, with Uiso(H) set to 1.2 Ueq(C).

The H atoms of the non-disordered methyl groups were allowed to rotate with a
fixed angle around the C---C bonds to best fit the experimental electron density
(HFIX 137 in the SHELXL program (Sheldrick, 2015b)), with Uiso(H)
set to 1.5 Ueq(C). The H atoms of the disordered methyl groups were
placed in calculated positions (HFIX 33).

The nitrogen-bound H atoms were located on a difference map and refined riding
with with Uiso(H) set to 1.5Ueq(N).

The guest molecule o-Xylene is disordered over two positions necessitating the
use of RIGU, ISOR and forcing the ring to a regular hexagon with a bond distance
of 1.39 Å (AFIX 66 in the SHELX program suite (Sheldrick, 2015b)).

A number of reflections with large differences between their observed and
calculated intensities were omitted.,Disorder
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0225P)²+4.2166P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2025/1 (Sheldrick 2025)'
_refine_ls_extinction_coef       0.0019(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8078
_refine_ls_number_parameters     557
_refine_ls_number_restraints     222
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0760
_refine_ls_wR_factor_ref         0.1435
_refine_ls_wR_factor_gt          0.1356
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_restrained_S_all      1.227
_refine_ls_shift/su_max          0.001
_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 0.15865(10) 0.63879(17) 0.45244(9) 0.0411(5) Uani 1 1 d . . . . .
O2 O 0.61614(10) 0.91228(18) 0.55714(9) 0.0430(5) Uani 1 1 d . . . . .
O3 O 0.32866(10) 0.83071(16) 0.86329(8) 0.0382(4) Uani 1 1 d . . . . .
O4 O 0.51440(10) 0.18281(16) 0.92560(8) 0.0392(4) Uani 1 1 d . . . . .
N1 N 0.31061(11) 0.70160(18) 0.60917(8) 0.0263(4) Uani 1 1 d . . . . .
H1 H 0.347453 0.646670 0.630852 0.039 Uiso 1 1 d R U . . .
N2 N 0.29777(10) 0.57053(18) 0.72041(8) 0.0236(4) Uani 1 1 d . . . . .
H2 H 0.278084 0.500053 0.714712 0.035 Uiso 1 1 d R U . . .
C1 C 0.31393(13) 0.7142(2) 0.54465(10) 0.0243(5) Uani 1 1 d . . . . .
C2 C 0.23471(13) 0.6586(2) 0.61283(10) 0.0256(5) Uani 1 1 d . . . . .
H2A H 0.223479 0.571073 0.596484 0.031 Uiso 1 1 calc R U . . .
H2B H 0.190529 0.713561 0.586313 0.031 Uiso 1 1 calc R U . . .
C3 C 0.23963(13) 0.6631(2) 0.68112(10) 0.0265(5) Uani 1 1 d . . . . .
H3A H 0.255752 0.749069 0.698380 0.032 Uiso 1 1 calc R U . . .
H3B H 0.186118 0.645199 0.682935 0.032 Uiso 1 1 calc R U . . .
C4 C 0.32937(13) 0.6002(2) 0.78895(10) 0.0238(5) Uani 1 1 d . . . . .
C5 C 0.66972(17) 0.9685(3) 0.61376(15) 0.0557(8) Uani 1 1 d . . . . .
H5A H 0.715812 1.003958 0.605660 0.083 Uiso 1 1 calc R U . . .
H5B H 0.688288 0.904222 0.647192 0.083 Uiso 1 1 calc R U . . .
H5C H 0.641986 1.035988 0.627452 0.083 Uiso 1 1 calc R U . . .
C6 C 0.5368(2) 0.1737(3) 0.99282(13) 0.0550(8) Uani 1 1 d . . . . .
H6A H 0.488616 0.165521 1.003647 0.082 Uiso 1 1 calc R U . . .
H6B H 0.566302 0.249928 1.012827 0.082 Uiso 1 1 calc R U . . .
H6C H 0.571049 0.099347 1.008244 0.082 Uiso 1 1 calc R U . . .
C11 C 0.24867(13) 0.8077(2) 0.50735(10) 0.0247(5) Uani 1 1 d . . . . .
C12 C 0.17620(14) 0.7660(2) 0.46415(11) 0.0304(5) Uani 1 1 d . . . . .
C13 C 0.11582(16) 0.8489(3) 0.43066(12) 0.0415(7) Uani 1 1 d . . . . .
H13 H 0.066879 0.818006 0.400789 0.050 Uiso 1 1 calc R U . . .
C14 C 0.12773(17) 0.9764(3) 0.44127(13) 0.0462(7) Uani 1 1 d . . . . .
H14 H 0.087072 1.034306 0.418171 0.055 Uiso 1 1 calc R U . . .
C15 C 0.19856(17) 1.0210(3) 0.48537(13) 0.0425(7) Uani 1 1 d . . . . .
H15 H 0.205961 1.109164 0.493381 0.051 Uiso 1 1 calc R U . . .
C16 C 0.25851(15) 0.9372(2) 0.51775(12) 0.0330(6) Uani 1 1 d . . . . .
H16 H 0.307303 0.968592 0.547636 0.040 Uiso 1 1 calc R U . . .
C21 C 0.29812(14) 0.5879(2) 0.50952(11) 0.0269(5) Uani 1 1 d . . . . .
C22 C 0.22194(14) 0.5549(2) 0.46875(11) 0.0322(6) Uani 1 1 d . . . . .
C23 C 0.20440(18) 0.4356(3) 0.44122(13) 0.0416(6) Uani 1 1 d . . . . .
H23 H 0.151130 0.414590 0.414890 0.050 Uiso 1 1 calc R U . . .
C24 C 0.2649(2) 0.3487(3) 0.45255(14) 0.0482(7) Uani 1 1 d . . . . .
H24 H 0.253835 0.267488 0.433418 0.058 Uiso 1 1 calc R U . . .
C25 C 0.34194(19) 0.3792(3) 0.49171(14) 0.0466(7) Uani 1 1 d . . . . .
H25 H 0.383862 0.319186 0.499098 0.056 Uiso 1 1 calc R U . . .
C26 C 0.35817(16) 0.4966(2) 0.52014(12) 0.0367(6) Uani 1 1 d . . . . .
H26 H 0.411268 0.515792 0.547520 0.044 Uiso 1 1 calc R U . . .
C31 C 0.39636(13) 0.7662(2) 0.55083(11) 0.0265(5) Uani 1 1 d . . . . .
C32 C 0.45125(14) 0.8081(2) 0.60784(11) 0.0339(6) Uani 1 1 d . . . . .
H32 H 0.438189 0.803096 0.645089 0.041 Uiso 1 1 calc R U . . .
C33 C 0.52532(15) 0.8576(3) 0.61220(12) 0.0380(6) Uani 1 1 d . . . . .
H33 H 0.562220 0.884977 0.652114 0.046 Uiso 1 1 calc R U . . .
C34 C 0.54500(14) 0.8668(2) 0.55860(12) 0.0327(6) Uani 1 1 d . . . . .
C35 C 0.49001(15) 0.8269(2) 0.50061(12) 0.0347(6) Uani 1 1 d . . . . .
H35 H 0.502616 0.834015 0.463221 0.042 Uiso 1 1 calc R U . . .
C36 C 0.41737(14) 0.7770(2) 0.49705(11) 0.0322(6) Uani 1 1 d . . . . .
H36 H 0.380701 0.749402 0.457094 0.039 Uiso 1 1 calc R U . . .
C41 C 0.26347(13) 0.6355(2) 0.81460(10) 0.0242(5) Uani 1 1 d . . . . .
C42 C 0.26668(14) 0.7444(2) 0.84951(10) 0.0279(5) Uani 1 1 d . . . . .
C43 C 0.20758(16) 0.7744(2) 0.87385(12) 0.0375(6) Uani 1 1 d . . . . .
H43 H 0.211962 0.848878 0.898413 0.045 Uiso 1 1 calc R U . . .
C44 C 0.14285(16) 0.6955(3) 0.86213(12) 0.0405(6) Uani 1 1 d . . . . .
H44 H 0.102202 0.715450 0.878570 0.049 Uiso 1 1 calc R U . . .
C45 C 0.13677(15) 0.5872(3) 0.82643(12) 0.0393(6) Uani 1 1 d . . . . .
H45 H 0.091494 0.533439 0.817592 0.047 Uiso 1 1 calc R U . . .
C46 C 0.19683(14) 0.5575(2) 0.80362(11) 0.0317(5) Uani 1 1 d . . . . .
H46 H 0.192648 0.481915 0.779849 0.038 Uiso 1 1 calc R U . . .
C51 C 0.38720(13) 0.7113(2) 0.79889(10) 0.0260(5) Uani 1 1 d . . . . .
C52 C 0.38493(14) 0.8159(2) 0.83484(11) 0.0303(5) Uani 1 1 d . . . . .
C53 C 0.43946(16) 0.9148(2) 0.84489(12) 0.0398(6) Uani 1 1 d . . . . .
H53 H 0.437046 0.985029 0.870440 0.048 Uiso 1 1 calc R U . . .
C54 C 0.49690(16) 0.9100(3) 0.81746(13) 0.0457(7) Uani 1 1 d . . . . .
H54 H 0.534129 0.977349 0.823827 0.055 Uiso 1 1 calc R U . . .
C55 C 0.50052(15) 0.8074(3) 0.78069(12) 0.0428(7) Uani 1 1 d . . . . .
H55 H 0.539993 0.804301 0.761560 0.051 Uiso 1 1 calc R U . . .
C56 C 0.44645(14) 0.7090(3) 0.77178(11) 0.0342(6) Uani 1 1 d . . . . .
H56 H 0.449643 0.638362 0.746741 0.041 Uiso 1 1 calc R U . . .
C61 C 0.37666(12) 0.4853(2) 0.82561(10) 0.0236(5) Uani 1 1 d . . . . .
C62 C 0.40653(13) 0.3927(2) 0.79640(11) 0.0278(5) Uani 1 1 d . . . . .
H62 H 0.395819 0.397751 0.752016 0.033 Uiso 1 1 calc R U . . .
C63 C 0.45173(13) 0.2930(2) 0.83105(11) 0.0296(5) Uani 1 1 d . . . . .
H63 H 0.471061 0.229986 0.810164 0.036 Uiso 1 1 calc R U . . .
C64 C 0.46888(13) 0.2848(2) 0.89589(11) 0.0267(5) Uani 1 1 d . . . . .
C65 C 0.43979(13) 0.3761(2) 0.92590(11) 0.0283(5) Uani 1 1 d . . . . .
H65 H 0.451102 0.371263 0.970364 0.034 Uiso 1 1 calc R U . . .
C66 C 0.39410(13) 0.4747(2) 0.89076(11) 0.0270(5) Uani 1 1 d . . . . .
H66 H 0.374108 0.536799 0.911697 0.032 Uiso 1 1 calc R U . . .
C71 C 0.3511(2) 0.6296(4) 0.3117(2) 0.0727(17) Uani 0.665(5) 1 d DG U P A 1
C72 C 0.3405(2) 0.7247(5) 0.2668(2) 0.080(2) Uani 0.665(5) 1 d DG U P A 1
C73 C 0.2726(3) 0.8008(4) 0.24957(19) 0.089(2) Uani 0.665(5) 1 d DG U P A 1
H73 H 0.265381 0.865781 0.218898 0.106 Uiso 0.665(5) 1 calc R U P A 1
C74 C 0.2154(2) 0.7819(4) 0.2772(2) 0.081(2) Uani 0.665(5) 1 d DG U P A 1
H74 H 0.168967 0.833903 0.265403 0.097 Uiso 0.665(5) 1 calc R U P A 1
C75 C 0.2259(2) 0.6868(4) 0.3221(2) 0.0636(17) Uani 0.665(5) 1 d DG U P A 1
H75 H 0.186806 0.673884 0.340944 0.076 Uiso 0.665(5) 1 calc R U P A 1
C76 C 0.2938(2) 0.6107(4) 0.33931(17) 0.0625(14) Uani 0.665(5) 1 d DG U P A 1
H76 H 0.301059 0.545741 0.369981 0.075 Uiso 0.665(5) 1 calc R U P A 1
C77 C 0.4248(6) 0.5465(11) 0.3331(6) 0.147(4) Uani 0.665(5) 1 d D U P A 1
H77A H 0.420961 0.485760 0.364743 0.220 Uiso 0.665(5) 1 calc R U P A 1
H77B H 0.428619 0.500807 0.296489 0.220 Uiso 0.665(5) 1 calc R U P A 1
H77C H 0.472660 0.599069 0.352058 0.220 Uiso 0.665(5) 1 calc R U P A 1
C78 C 0.3980(6) 0.7445(12) 0.2318(5) 0.171(4) Uani 0.665(5) 1 d D U P A 1
H78A H 0.443005 0.685479 0.248280 0.257 Uiso 0.665(5) 1 calc R U P A 1
H78B H 0.369903 0.729213 0.186342 0.257 Uiso 0.665(5) 1 calc R U P A 1
H78C H 0.418128 0.831471 0.238328 0.257 Uiso 0.665(5) 1 calc R U P A 1
C81 C 0.3559(6) 0.7072(9) 0.2758(5) 0.095(5) Uani 0.335(5) 1 d DG U P A 2
C82 C 0.3108(4) 0.6611(8) 0.3101(4) 0.068(3) Uani 0.335(5) 1 d DG U P A 2
C83 C 0.3391(5) 0.5603(8) 0.3516(4) 0.070(3) Uani 0.335(5) 1 d DG U P A 2
H83 H 0.308267 0.528799 0.375090 0.084 Uiso 0.335(5) 1 calc R U P A 2
C84 C 0.4126(5) 0.5055(8) 0.3589(5) 0.087(4) Uani 0.335(5) 1 d DG U P A 2
H84 H 0.431966 0.436584 0.387361 0.105 Uiso 0.335(5) 1 calc R U P A 2
C85 C 0.4577(5) 0.5516(11) 0.3246(5) 0.114(5) Uani 0.335(5) 1 d DG U P A 2
H85 H 0.507933 0.514116 0.329622 0.137 Uiso 0.335(5) 1 calc R U P A 2
C86 C 0.4294(6) 0.6524(10) 0.2831(5) 0.109(4) Uani 0.335(5) 1 d DG U P A 2
H86 H 0.460202 0.683862 0.259610 0.131 Uiso 0.335(5) 1 calc R U P A 2
C87 C 0.3381(12) 0.8254(16) 0.2334(9) 0.139(6) Uani 0.335(5) 1 d D U P A 2
H87A H 0.379791 0.835513 0.214961 0.209 Uiso 0.335(5) 1 calc R U P A 2
H87B H 0.285807 0.816011 0.199163 0.209 Uiso 0.335(5) 1 calc R U P A 2
H87C H 0.337337 0.899978 0.258922 0.209 Uiso 0.335(5) 1 calc R U P A 2
C88 C 0.2329(8) 0.7288(16) 0.3022(8) 0.084(4) Uani 0.335(5) 1 d D U P A 2
H88A H 0.224006 0.796618 0.270773 0.126 Uiso 0.335(5) 1 calc R U P A 2
H88B H 0.188309 0.668593 0.287711 0.126 Uiso 0.335(5) 1 calc R U P A 2
H88C H 0.236030 0.765034 0.343066 0.126 Uiso 0.335(5) 1 calc R U P A 2


loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2.00 -3.00 -2.00 0.1650
-1.00 0.00 1.00 0.0210
-1.00 0.00 -3.00 0.1340
-1.00 -1.00 -3.00 0.1400
-1.00 -4.00 3.00 0.2100
-1.00 -1.00 -2.00 0.1360
1.00 0.00 -1.00 0.0040
1.00 3.00 2.00 0.1720
1.00 0.00 4.00 0.1750

_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 C22 1.380(3) . ?
O1 C12 1.385(3) . ?
O2 C34 1.371(3) . ?
O2 C5 1.422(3) . ?
O3 C52 1.382(3) . ?
O3 C42 1.382(3) . ?
O4 C64 1.372(3) . ?
O4 C6 1.425(3) . ?
N1 C2 1.461(3) . ?
N1 C1 1.482(3) . ?
N1 H1 0.8827 . ?
N2 C3 1.471(3) . ?
N2 C4 1.476(3) . ?
N2 H2 0.8146 . ?
C1 C21 1.527(3) . ?
C1 C11 1.530(3) . ?
C1 C31 1.531(3) . ?
C2 C3 1.511(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C51 1.528(3) . ?
C4 C41 1.532(3) . ?
C4 C61 1.540(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C11 C12 1.384(3) . ?
C11 C16 1.391(3) . ?
C12 C13 1.386(3) . ?
C13 C14 1.373(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.386(3) . ?
C21 C26 1.399(3) . ?
C22 C23 1.391(4) . ?
C23 C24 1.372(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.379(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.380(3) . ?
C31 C36 1.396(3) . ?
C32 C33 1.394(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.377(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(4) . ?
C35 C36 1.376(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.385(3) . ?
C41 C46 1.396(3) . ?
C42 C43 1.390(3) . ?
C43 C44 1.373(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.381(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.382(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C52 1.380(3) . ?
C51 C56 1.400(3) . ?
C52 C53 1.392(3) . ?
C53 C54 1.376(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.381(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.385(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C62 1.389(3) . ?
C61 C66 1.392(3) . ?
C62 C63 1.386(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.384(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.383(3) . ?
C65 C66 1.385(3) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C72 1.3900 . ?
C71 C76 1.3900 . ?
C71 C77 1.512(9) . ?
C72 C73 1.3900 . ?
C72 C78 1.517(8) . ?
C73 C74 1.3900 . ?
C73 H73 0.9500 . ?
C74 C75 1.3900 . ?
C74 H74 0.9500 . ?
C75 C76 1.3900 . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C81 C82 1.3900 . ?
C81 C86 1.3900 . ?
C81 C87 1.536(13) . ?
C82 C83 1.3900 . ?
C82 C88 1.518(12) . ?
C83 C84 1.3900 . ?
C83 H83 0.9500 . ?
C84 C85 1.3900 . ?
C84 H84 0.9500 . ?
C85 C86 1.3900 . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C22 O1 C12 117.78(19) . . ?
C34 O2 C5 117.2(2) . . ?
C52 O3 C42 118.60(18) . . ?
C64 O4 C6 117.6(2) . . ?
C2 N1 C1 116.62(17) . . ?
C2 N1 H1 106.7 . . ?
C1 N1 H1 108.5 . . ?
C3 N2 C4 114.26(17) . . ?
C3 N2 H2 110.0 . . ?
C4 N2 H2 109.9 . . ?
N1 C1 C21 111.38(18) . . ?
N1 C1 C11 107.84(17) . . ?
C21 C1 C11 108.53(18) . . ?
N1 C1 C31 108.59(17) . . ?
C21 C1 C31 110.76(18) . . ?
C11 C1 C31 109.69(18) . . ?
N1 C2 C3 109.37(18) . . ?
N1 C2 H2A 109.8 . . ?
C3 C2 H2A 109.8 . . ?
N1 C2 H2B 109.8 . . ?
C3 C2 H2B 109.8 . . ?
H2A C2 H2B 108.2 . . ?
N2 C3 C2 111.26(18) . . ?
N2 C3 H3A 109.4 . . ?
C2 C3 H3A 109.4 . . ?
N2 C3 H3B 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N2 C4 C51 107.58(17) . . ?
N2 C4 C41 112.91(17) . . ?
C51 C4 C41 109.19(18) . . ?
N2 C4 C61 108.89(17) . . ?
C51 C4 C61 108.44(17) . . ?
C41 C4 C61 109.73(17) . . ?
O2 C5 H5A 109.5 . . ?
O2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O4 C6 H6A 109.5 . . ?
O4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
O4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C12 C11 C16 117.6(2) . . ?
C12 C11 C1 121.1(2) . . ?
C16 C11 C1 121.2(2) . . ?
C11 C12 O1 122.3(2) . . ?
C11 C12 C13 122.0(2) . . ?
O1 C12 C13 115.6(2) . . ?
C14 C13 C12 119.0(3) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C13 C14 C15 120.4(2) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 119.9(3) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C11 121.1(3) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
C22 C21 C26 116.7(2) . . ?
C22 C21 C1 121.3(2) . . ?
C26 C21 C1 121.8(2) . . ?
O1 C22 C21 122.0(2) . . ?
O1 C22 C23 115.6(2) . . ?
C21 C22 C23 122.3(2) . . ?
C24 C23 C22 119.2(3) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C23 C24 C25 120.1(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 120.2(3) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C21 121.4(3) . . ?
C25 C26 H26 119.3 . . ?
C21 C26 H26 119.3 . . ?
C32 C31 C36 117.3(2) . . ?
C32 C31 C1 122.6(2) . . ?
C36 C31 C1 120.0(2) . . ?
C31 C32 C33 121.7(2) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 H32 119.1 . . ?
C34 C33 C32 120.0(2) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
O2 C34 C33 125.2(2) . . ?
O2 C34 C35 115.7(2) . . ?
C33 C34 C35 119.1(2) . . ?
C36 C35 C34 120.3(2) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C31 121.5(2) . . ?
C35 C36 H36 119.3 . . ?
C31 C36 H36 119.3 . . ?
C42 C41 C46 116.8(2) . . ?
C42 C41 C4 122.4(2) . . ?
C46 C41 C4 120.8(2) . . ?
O3 C42 C41 123.0(2) . . ?
O3 C42 C43 114.9(2) . . ?
C41 C42 C43 122.1(2) . . ?
C44 C43 C42 119.5(2) . . ?
C44 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
C43 C44 C45 120.1(2) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C46 119.7(2) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C45 C46 C41 121.7(2) . . ?
C45 C46 H46 119.1 . . ?
C41 C46 H46 119.1 . . ?
C52 C51 C56 117.2(2) . . ?
C52 C51 C4 122.8(2) . . ?
C56 C51 C4 120.0(2) . . ?
C51 C52 O3 122.9(2) . . ?
C51 C52 C53 122.1(2) . . ?
O3 C52 C53 115.0(2) . . ?
C54 C53 C52 119.4(3) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
C53 C54 C55 120.1(2) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
C54 C55 C56 119.8(3) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 H55 120.1 . . ?
C55 C56 C51 121.4(3) . . ?
C55 C56 H56 119.3 . . ?
C51 C56 H56 119.3 . . ?
C62 C61 C66 117.7(2) . . ?
C62 C61 C4 122.17(19) . . ?
C66 C61 C4 120.10(19) . . ?
C63 C62 C61 121.0(2) . . ?
C63 C62 H62 119.5 . . ?
C61 C62 H62 119.5 . . ?
C64 C63 C62 120.4(2) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
O4 C64 C65 124.9(2) . . ?
O4 C64 C63 115.6(2) . . ?
C65 C64 C63 119.5(2) . . ?
C64 C65 C66 119.6(2) . . ?
C64 C65 H65 120.2 . . ?
C66 C65 H65 120.2 . . ?
C65 C66 C61 121.8(2) . . ?
C65 C66 H66 119.1 . . ?
C61 C66 H66 119.1 . . ?
C72 C71 C76 120.0 . . ?
C72 C71 C77 121.9(5) . . ?
C76 C71 C77 118.0(5) . . ?
C73 C72 C71 120.0 . . ?
C73 C72 C78 117.4(5) . . ?
C71 C72 C78 122.5(5) . . ?
C74 C73 C72 120.0 . . ?
C74 C73 H73 120.0 . . ?
C72 C73 H73 120.0 . . ?
C73 C74 C75 120.0 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 H74 120.0 . . ?
C74 C75 C76 120.0 . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C75 C76 C71 120.0 . . ?
C75 C76 H76 120.0 . . ?
C71 C76 H76 120.0 . . ?
C71 C77 H77A 109.5 . . ?
C71 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C71 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C72 C78 H78A 109.5 . . ?
C72 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C72 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C82 C81 C86 120.0 . . ?
C82 C81 C87 126.8(9) . . ?
C86 C81 C87 112.9(9) . . ?
C83 C82 C81 120.0 . . ?
C83 C82 C88 122.5(8) . . ?
C81 C82 C88 117.4(8) . . ?
C82 C83 C84 120.0 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 H83 120.0 . . ?
C83 C84 C85 120.0 . . ?
C83 C84 H84 120.0 . . ?
C85 C84 H84 120.0 . . ?
C86 C85 C84 120.0 . . ?
C86 C85 H85 120.0 . . ?
C84 C85 H85 120.0 . . ?
C85 C86 C81 120.0 . . ?
C85 C86 H86 120.0 . . ?
C81 C86 H86 120.0 . . ?
C81 C87 H87A 109.5 . . ?
C81 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C81 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C82 C88 H88A 109.5 . . ?
C82 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C82 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 C21 -60.5(2) . . . . ?
C2 N1 C1 C11 58.5(2) . . . . ?
C2 N1 C1 C31 177.25(18) . . . . ?
C1 N1 C2 C3 -174.67(18) . . . . ?
C4 N2 C3 C2 157.48(18) . . . . ?
N1 C2 C3 N2 -66.6(2) . . . . ?
C3 N2 C4 C51 -73.0(2) . . . . ?
C3 N2 C4 C41 47.5(2) . . . . ?
C3 N2 C4 C61 169.63(17) . . . . ?
N1 C1 C11 C12 -100.4(2) . . . . ?
C21 C1 C11 C12 20.4(3) . . . . ?
C31 C1 C11 C12 141.6(2) . . . . ?
N1 C1 C11 C16 76.6(3) . . . . ?
C21 C1 C11 C16 -162.6(2) . . . . ?
C31 C1 C11 C16 -41.5(3) . . . . ?
C16 C11 C12 O1 -176.9(2) . . . . ?
C1 C11 C12 O1 0.2(3) . . . . ?
C16 C11 C12 C13 1.8(3) . . . . ?
C1 C11 C12 C13 178.9(2) . . . . ?
C22 O1 C12 C11 -20.1(3) . . . . ?
C22 O1 C12 C13 161.1(2) . . . . ?
C11 C12 C13 C14 -0.9(4) . . . . ?
O1 C12 C13 C14 177.9(2) . . . . ?
C12 C13 C14 C15 -0.9(4) . . . . ?
C13 C14 C15 C16 1.7(4) . . . . ?
C14 C15 C16 C11 -0.7(4) . . . . ?
C12 C11 C16 C15 -1.0(3) . . . . ?
C1 C11 C16 C15 -178.1(2) . . . . ?
N1 C1 C21 C22 94.5(2) . . . . ?
C11 C1 C21 C22 -24.0(3) . . . . ?
C31 C1 C21 C22 -144.5(2) . . . . ?
N1 C1 C21 C26 -81.0(3) . . . . ?
C11 C1 C21 C26 160.5(2) . . . . ?
C31 C1 C21 C26 40.0(3) . . . . ?
C12 O1 C22 C21 16.3(3) . . . . ?
C12 O1 C22 C23 -163.2(2) . . . . ?
C26 C21 C22 O1 -177.1(2) . . . . ?
C1 C21 C22 O1 7.2(3) . . . . ?
C26 C21 C22 C23 2.3(3) . . . . ?
C1 C21 C22 C23 -173.4(2) . . . . ?
O1 C22 C23 C24 176.8(2) . . . . ?
C21 C22 C23 C24 -2.7(4) . . . . ?
C22 C23 C24 C25 1.1(4) . . . . ?
C23 C24 C25 C26 0.7(4) . . . . ?
C24 C25 C26 C21 -1.0(4) . . . . ?
C22 C21 C26 C25 -0.5(4) . . . . ?
C1 C21 C26 C25 175.2(2) . . . . ?
N1 C1 C31 C32 -7.8(3) . . . . ?
C21 C1 C31 C32 -130.4(2) . . . . ?
C11 C1 C31 C32 109.9(2) . . . . ?
N1 C1 C31 C36 174.7(2) . . . . ?
C21 C1 C31 C36 52.1(3) . . . . ?
C11 C1 C31 C36 -67.7(3) . . . . ?
C36 C31 C32 C33 -1.0(4) . . . . ?
C1 C31 C32 C33 -178.6(2) . . . . ?
C31 C32 C33 C34 0.6(4) . . . . ?
C5 O2 C34 C33 -8.1(4) . . . . ?
C5 O2 C34 C35 172.3(2) . . . . ?
C32 C33 C34 O2 -179.2(2) . . . . ?
C32 C33 C34 C35 0.4(4) . . . . ?
O2 C34 C35 C36 178.6(2) . . . . ?
C33 C34 C35 C36 -1.0(4) . . . . ?
C34 C35 C36 C31 0.7(4) . . . . ?
C32 C31 C36 C35 0.3(4) . . . . ?
C1 C31 C36 C35 178.0(2) . . . . ?
N2 C4 C41 C42 -128.6(2) . . . . ?
C51 C4 C41 C42 -9.0(3) . . . . ?
C61 C4 C41 C42 109.7(2) . . . . ?
N2 C4 C41 C46 51.5(3) . . . . ?
C51 C4 C41 C46 171.2(2) . . . . ?
C61 C4 C41 C46 -70.1(3) . . . . ?
C52 O3 C42 C41 7.9(3) . . . . ?
C52 O3 C42 C43 -172.6(2) . . . . ?
C46 C41 C42 O3 -179.3(2) . . . . ?
C4 C41 C42 O3 0.9(3) . . . . ?
C46 C41 C42 C43 1.3(3) . . . . ?
C4 C41 C42 C43 -178.5(2) . . . . ?
O3 C42 C43 C44 179.2(2) . . . . ?
C41 C42 C43 C44 -1.4(4) . . . . ?
C42 C43 C44 C45 0.1(4) . . . . ?
C43 C44 C45 C46 1.2(4) . . . . ?
C44 C45 C46 C41 -1.3(4) . . . . ?
C42 C41 C46 C45 0.0(3) . . . . ?
C4 C41 C46 C45 179.8(2) . . . . ?
N2 C4 C51 C52 132.4(2) . . . . ?
C41 C4 C51 C52 9.6(3) . . . . ?
C61 C4 C51 C52 -110.0(2) . . . . ?
N2 C4 C51 C56 -48.6(3) . . . . ?
C41 C4 C51 C56 -171.42(19) . . . . ?
C61 C4 C51 C56 69.1(2) . . . . ?
C56 C51 C52 O3 179.0(2) . . . . ?
C4 C51 C52 O3 -2.0(3) . . . . ?
C56 C51 C52 C53 -0.8(3) . . . . ?
C4 C51 C52 C53 178.2(2) . . . . ?
C42 O3 C52 C51 -7.4(3) . . . . ?
C42 O3 C52 C53 172.4(2) . . . . ?
C51 C52 C53 C54 1.1(4) . . . . ?
O3 C52 C53 C54 -178.8(2) . . . . ?
C52 C53 C54 C55 -0.4(4) . . . . ?
C53 C54 C55 C56 -0.4(4) . . . . ?
C54 C55 C56 C51 0.6(4) . . . . ?
C52 C51 C56 C55 0.0(3) . . . . ?
C4 C51 C56 C55 -179.0(2) . . . . ?
N2 C4 C61 C62 20.4(3) . . . . ?
C51 C4 C61 C62 -96.4(2) . . . . ?
C41 C4 C61 C62 144.5(2) . . . . ?
N2 C4 C61 C66 -162.69(19) . . . . ?
C51 C4 C61 C66 80.5(2) . . . . ?
C41 C4 C61 C66 -38.7(3) . . . . ?
C66 C61 C62 C63 0.3(3) . . . . ?
C4 C61 C62 C63 177.3(2) . . . . ?
C61 C62 C63 C64 -0.8(3) . . . . ?
C6 O4 C64 C65 -3.4(3) . . . . ?
C6 O4 C64 C63 177.0(2) . . . . ?
C62 C63 C64 O4 -179.6(2) . . . . ?
C62 C63 C64 C65 0.7(3) . . . . ?
O4 C64 C65 C66 -179.7(2) . . . . ?
C63 C64 C65 C66 -0.2(3) . . . . ?
C64 C65 C66 C61 -0.3(3) . . . . ?
C62 C61 C66 C65 0.2(3) . . . . ?
C4 C61 C66 C65 -176.8(2) . . . . ?
C76 C71 C72 C73 0.0 . . . . ?
C77 C71 C72 C73 -178.5(7) . . . . ?
C76 C71 C72 C78 -175.9(7) . . . . ?
C77 C71 C72 C78 5.6(9) . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C78 C72 C73 C74 176.1(7) . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
C74 C75 C76 C71 0.0 . . . . ?
C72 C71 C76 C75 0.0 . . . . ?
C77 C71 C76 C75 178.6(7) . . . . ?
C86 C81 C82 C83 0.0 . . . . ?
C87 C81 C82 C83 -173.2(14) . . . . ?
C86 C81 C82 C88 177.3(11) . . . . ?
C87 C81 C82 C88 4.1(14) . . . . ?
C81 C82 C83 C84 0.0 . . . . ?
C88 C82 C83 C84 -177.1(12) . . . . ?
C82 C83 C84 C85 0.0 . . . . ?
C83 C84 C85 C86 0.0 . . . . ?
C84 C85 C86 C81 0.0 . . . . ?
C82 C81 C86 C85 0.0 . . . . ?
C87 C81 C86 C85 174.1(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 N2 0.88 2.61 2.945(3) 104 . yes
C32 H32 N1 0.95 2.38 2.764(3) 104 . yes
C53 H53 O4 0.95 2.57 3.375(3) 143 1_565 yes
C62 H62 N2 0.95 2.45 2.804(3) 102 . yes

_refine_diff_density_max         0.348
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.046

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

data_cq422
_database_code_depnum_ccdc_archive 'CCDC 2530253'
loop_
_audit_author_name
_audit_author_address
'Eric Hosten'
;Nelson Mandela University
South Africa
;
_audit_update_record             
;
2026-02-10 deposited with the CCDC.	2026-04-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2025/1
_shelx_SHELXL_version_number     2025/1
_chemical_name_systematic        
;
N,N'-Bis(9-(4-methoxyphenyl)-9H-xanthen-9-yl)ethane-1,2-diamine
;
_chemical_name_common            ?
_chemical_temperature_decomposition 294.15
_chemical_formula_moiety         'C42 H36 N2 O4, C8 H10'
_chemical_formula_sum            'C50 H46 N2 O4'
_chemical_formula_weight         738.89

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                   18.206(3)
_cell_length_b                   10.4572(14)
_cell_length_c                   21.564(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.528(5)
_cell_angle_gamma                90
_cell_volume                     3869.3(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    7234
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      23.49

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_F_000             1568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.546
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.022
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   0.958
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6869
_exptl_absorpt_correction_T_max  0.7424
_exptl_absorpt_process_details   'SADABS V2016/2 (Krause, 2015)'
_exptl_absorpt_special_details   
'Additional spherical absorption correction applied with mu*r =  0.20'
_diffrn_ambient_temperature      200(2)
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_power             70
_diffrn_source_voltage           50
_diffrn_source_current           1.4
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Bruker PHOTON II 7 CCD detector'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            64336
_diffrn_reflns_av_unetI/netI     0.0830
_diffrn_reflns_av_R_equivalents  0.1826
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.190
_diffrn_reflns_theta_max         23.472
_diffrn_reflns_theta_full        23.472
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             5663
_reflns_number_gt                3882
_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 Instrument Service V6.2.16'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT-2019/3 (Sheldrick, 2015a)'
_computing_structure_refinement  
'SHELXL-2025/1 (Sheldrick, 2015b) and ShelXle (Hübschle, 2011)'
_computing_molecular_graphics    'Ortep-3 for Windows V2023.1 (Farrugia, 2012)'
_computing_publication_material  
'PLATON (Spek, 2009) and MERCURY (Macrae, 2008)'

_refine_special_details          
;
All non-hydrogen atoms were refined anisotropically. Carbon-bound H atoms were
placed in calculated positions and were included in the refinement in the riding
model approximation, with Uiso(H) set to 1.2 Ueq(C).

The H atoms of the methyl groups were allowed to rotate with a fixed angle
around the C---C bonds to best fit the experimental electron density (HFIX 137
in the SHELXL program (Sheldrick, 2015b)), with Uiso(H) set to
1.5Ueq(C).

The nitrogen-bound H atoms were located on a difference map and refined riding
with with Uiso(H) set to 1.5Ueq(N).

The crystals consisted of thin flexible rods that were very weakly diffracting. 
A rod supporting crystal holder was used with long exposure times. This is the 
best data that could be obtained but the resolution is limited. Because of the 
poor data, several rings were fixed into a regular hexagons with a bond 
distances of 1.39 Å (AFIX 66 in the SHELX program suite (Sheldrick, 2015b)).

A number of reflections with large differences between their observed and
calculated intensities were omitted.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0440P)²+11.9630P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2025/1 (Sheldrick 2025)'
_refine_ls_extinction_coef       0.0041(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5663
_refine_ls_number_parameters     426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1486
_refine_ls_R_factor_gt           0.1031
_refine_ls_wR_factor_ref         0.1993
_refine_ls_wR_factor_gt          0.1802
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_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 0.3269(2) 0.8308(3) 0.86755(17) 0.0372(9) Uani 1 1 d . . . . .
O2 O 0.1561(2) 0.6513(4) 0.43909(18) 0.0455(11) Uani 1 1 d . . . . .
O3 O 0.5131(2) 0.1907(3) 0.91975(16) 0.0384(10) Uani 1 1 d . . . . .
O4 O 0.60537(19) 0.9060(3) 0.54916(17) 0.0378(9) Uani 1 1 d . . . . .
N1 N 0.2929(2) 0.5749(4) 0.71651(16) 0.0219(9) Uani 1 1 d . . . . .
H1 H 0.273750 0.498787 0.710255 0.033 Uiso 1 1 d R U . . .
N2 N 0.3037(2) 0.7031(4) 0.59990(17) 0.0245(10) Uani 1 1 d . . . . .
H2 H 0.338764 0.648002 0.622689 0.037 Uiso 1 1 d R U . . .
C1 C 0.3246(3) 0.6029(4) 0.7867(2) 0.0209(11) Uani 1 1 d . . . . .
C2 C 0.2362(3) 0.6675(4) 0.6773(2) 0.0234(11) Uani 1 1 d . . . . .
H2A H 0.252012 0.754653 0.694506 0.028 Uiso 1 1 calc R U . . .
H2B H 0.184532 0.649375 0.681118 0.028 Uiso 1 1 calc R U . . .
C3 C 0.2306(3) 0.6614(5) 0.6064(2) 0.0253(11) Uani 1 1 d . . . . .
H3A H 0.219055 0.572700 0.589977 0.030 Uiso 1 1 calc R U . . .
H3B H 0.187655 0.717175 0.579775 0.030 Uiso 1 1 calc R U . . .
C4 C 0.3069(3) 0.7186(5) 0.5333(2) 0.0235(11) Uani 1 1 d . . . . .
C5 C 0.5355(4) 0.1781(6) 0.9883(3) 0.0578(18) Uani 1 1 d . . . . .
H5A H 0.567871 0.101534 1.002258 0.087 Uiso 1 1 calc R U . . .
H5B H 0.488977 0.170412 1.001228 0.087 Uiso 1 1 calc R U . . .
H5C H 0.565382 0.253673 1.009333 0.087 Uiso 1 1 calc R U . . .
C6 C 0.6565(3) 0.9568(6) 0.6086(3) 0.0513(17) Uani 1 1 d . . . . .
H6A H 0.631165 1.028459 0.622739 0.077 Uiso 1 1 calc R U . . .
H6B H 0.704214 0.987030 0.601818 0.077 Uiso 1 1 calc R U . . .
H6C H 0.669668 0.890308 0.642586 0.077 Uiso 1 1 calc R U . . .
C11 C 0.26083(15) 0.6378(3) 0.81611(14) 0.0215(11) Uani 1 1 d G . . . .
C12 C 0.26788(15) 0.7471(3) 0.85436(15) 0.0266(12) Uani 1 1 d G . . . .
C13 C 0.21004(19) 0.7779(3) 0.88064(15) 0.0373(14) Uani 1 1 d G . . . .
H13 H 0.214862 0.852543 0.906783 0.045 Uiso 1 1 calc R U . . .
C14 C 0.14516(17) 0.6993(3) 0.86867(16) 0.0405(14) Uani 1 1 d G . . . .
H14 H 0.105639 0.720374 0.886629 0.049 Uiso 1 1 calc R U . . .
C15 C 0.13811(15) 0.5901(3) 0.83042(16) 0.0379(14) Uani 1 1 d G . . . .
H15 H 0.093771 0.536397 0.822237 0.045 Uiso 1 1 calc R U . . .
C16 C 0.19594(17) 0.5593(2) 0.80414(14) 0.0294(12) Uani 1 1 d G . . . .
H16 H 0.191126 0.484586 0.777997 0.035 Uiso 1 1 calc R U . . .
C21 C 0.38100(16) 0.7154(3) 0.79586(15) 0.0247(12) Uani 1 1 d G . . . .
C22 C 0.37908(17) 0.8178(3) 0.83637(14) 0.0298(12) Uani 1 1 d G . . . .
C23 C 0.4328(2) 0.9166(2) 0.84575(15) 0.0387(14) Uani 1 1 d G . . . .
H23 H 0.431478 0.986627 0.873433 0.046 Uiso 1 1 calc R U . . .
C24 C 0.48840(17) 0.9130(3) 0.81461(17) 0.0437(16) Uani 1 1 d G . . . .
H24 H 0.525108 0.980507 0.821017 0.052 Uiso 1 1 calc R U . . .
C25 C 0.49032(16) 0.8105(3) 0.77410(16) 0.0407(14) Uani 1 1 d G . . . .
H25 H 0.528330 0.808066 0.752818 0.049 Uiso 1 1 calc R U . . .
C26 C 0.43661(18) 0.7118(3) 0.76472(14) 0.0336(13) Uani 1 1 d G . . . .
H26 H 0.437922 0.641743 0.737036 0.040 Uiso 1 1 calc R U . . .
C31 C 0.37173(16) 0.4877(2) 0.82271(12) 0.0212(11) Uani 1 1 d G . . . .
C32 C 0.38974(17) 0.4781(2) 0.89047(12) 0.0260(12) Uani 1 1 d G . . . .
H32 H 0.369756 0.539194 0.913302 0.031 Uiso 1 1 calc R U . . .
C33 C 0.43698(18) 0.3792(3) 0.92481(9) 0.0257(12) Uani 1 1 d G . . . .
H33 H 0.449281 0.372688 0.971118 0.031 Uiso 1 1 calc R U . . .
C34 C 0.46621(16) 0.2899(2) 0.89140(13) 0.0254(12) Uani 1 1 d G . . . .
C35 C 0.44821(17) 0.2994(2) 0.82364(13) 0.0293(12) Uani 1 1 d G . . . .
H35 H 0.468191 0.238320 0.800803 0.035 Uiso 1 1 calc R U . . .
C36 C 0.40097(18) 0.3983(3) 0.78929(9) 0.0277(12) Uani 1 1 d G . . . .
H36 H 0.388667 0.404825 0.742986 0.033 Uiso 1 1 calc R U . . .
C41 C 0.24482(15) 0.8152(2) 0.49825(14) 0.0232(11) Uani 1 1 d G . . . .
C42 C 0.17439(17) 0.7741(2) 0.45353(15) 0.0340(13) Uani 1 1 d G . . . .
C43 C 0.11673(14) 0.8625(3) 0.42273(14) 0.0436(15) Uani 1 1 d G . . . .
H43 H 0.068596 0.834423 0.392160 0.052 Uiso 1 1 calc R U . . .
C44 C 0.12948(18) 0.9921(3) 0.43665(16) 0.0445(16) Uani 1 1 d G . . . .
H44 H 0.090063 1.052477 0.415597 0.053 Uiso 1 1 calc R U . . .
C45 C 0.1999(2) 1.0332(2) 0.48137(17) 0.0421(15) Uani 1 1 d G . . . .
H45 H 0.208613 1.121693 0.490889 0.051 Uiso 1 1 calc R U . . .
C46 C 0.25757(15) 0.9448(3) 0.51218(14) 0.0321(13) Uani 1 1 d G . . . .
H46 H 0.305697 0.972856 0.542744 0.038 Uiso 1 1 calc R U . . .
C51 C 0.29001(17) 0.5920(2) 0.49554(14) 0.0255(12) Uani 1 1 d G . . . .
C52 C 0.21464(15) 0.5661(3) 0.45424(16) 0.0320(13) Uani 1 1 d G . . . .
C53 C 0.19692(15) 0.4475(3) 0.42379(16) 0.0433(15) Uani 1 1 d G . . . .
H53 H 0.145417 0.429798 0.395561 0.052 Uiso 1 1 calc R U . . .
C54 C 0.2546(2) 0.3548(2) 0.43464(16) 0.0425(15) Uani 1 1 d G . . . .
H54 H 0.242458 0.273706 0.413827 0.051 Uiso 1 1 calc R U . . .
C55 C 0.32993(18) 0.3807(3) 0.47594(17) 0.0371(14) Uani 1 1 d G . . . .
H55 H 0.369328 0.317294 0.483352 0.045 Uiso 1 1 calc R U . . .
C56 C 0.34765(14) 0.4993(3) 0.50639(15) 0.0326(13) Uani 1 1 d G . . . .
H56 H 0.399158 0.516973 0.534613 0.039 Uiso 1 1 calc R U . . .
C61 C 0.38825(13) 0.7689(3) 0.53946(13) 0.0239(11) Uani 1 1 d G . . . .
C62 C 0.43681(16) 0.8186(3) 0.59879(11) 0.0298(12) Uani 1 1 d G . . . .
H62 H 0.420113 0.820088 0.636076 0.036 Uiso 1 1 calc R U . . .
C63 C 0.50979(15) 0.8662(3) 0.60356(12) 0.0318(13) Uani 1 1 d G . . . .
H63 H 0.542976 0.900157 0.644106 0.038 Uiso 1 1 calc R U . . .
C64 C 0.53422(13) 0.8641(3) 0.54900(15) 0.0293(12) Uani 1 1 d G . . . .
C65 C 0.48566(17) 0.8144(3) 0.48968(12) 0.0317(13) Uani 1 1 d G . . . .
H65 H 0.502359 0.812908 0.452390 0.038 Uiso 1 1 calc R U . . .
C66 C 0.41268(16) 0.7668(3) 0.48491(11) 0.0297(12) Uani 1 1 d G . . . .
H66 H 0.379495 0.732838 0.444359 0.036 Uiso 1 1 calc R U . . .
C71 C 0.2793(2) 0.7205(5) 0.2874(2) 0.0557(18) Uani 1 1 d G . . . .
C72 C 0.3219(2) 0.6169(4) 0.32132(19) 0.0530(17) Uani 1 1 d G . . . .
H72 H 0.300498 0.562627 0.346200 0.064 Uiso 1 1 calc R U . . .
C73 C 0.3960(2) 0.5928(5) 0.3189(2) 0.068(2) Uani 1 1 d G . . . .
C74 C 0.4274(2) 0.6722(7) 0.2825(3) 0.138(5) Uani 1 1 d G . . . .
H74 H 0.477968 0.655742 0.280764 0.165 Uiso 1 1 calc R U . . .
C75 C 0.3847(3) 0.7758(6) 0.2485(3) 0.163(6) Uani 1 1 d G . . . .
H75 H 0.406120 0.830108 0.223651 0.196 Uiso 1 1 calc R U . . .
C76 C 0.3106(3) 0.7999(5) 0.2510(3) 0.100(3) Uani 1 1 d G . . . .
H76 H 0.281460 0.870735 0.227812 0.120 Uiso 1 1 calc R U . . .
C77 C 0.2007(4) 0.7501(11) 0.2905(4) 0.114(4) Uani 1 1 d . . . . .
H77A H 0.164986 0.769062 0.246150 0.171 Uiso 1 1 calc R U . . .
H77B H 0.204093 0.824387 0.318988 0.171 Uiso 1 1 calc R U . . .
H77C H 0.181240 0.676272 0.308318 0.171 Uiso 1 1 calc R U . . .
C78 C 0.4417(5) 0.4814(9) 0.3562(4) 0.111(3) Uani 1 1 d . . . . .
H78A H 0.487600 0.467404 0.343011 0.167 Uiso 1 1 calc R U . . .
H78B H 0.408950 0.404597 0.346570 0.167 Uiso 1 1 calc R U . . .
H78C H 0.458381 0.499363 0.403516 0.167 Uiso 1 1 calc R U . . .


loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4.00 0.00 3.00 0.0110
-1.00 0.00 -3.00 0.0280
-1.00 -4.00 1.00 0.2330
1.00 0.00 3.00 0.0350
1.00 4.00 -1.00 0.2460
4.00 0.00 -3.00 0.0090

_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 C12 1.341(4) . ?
O1 C22 1.341(4) . ?
O2 C42 1.337(4) . ?
O2 C52 1.343(4) . ?
O3 C34 1.353(4) . ?
O3 C5 1.402(6) . ?
O4 C64 1.367(4) . ?
O4 C6 1.413(6) . ?
N1 C1 1.459(5) . ?
N1 C2 1.461(5) . ?
N1 H1 0.8614 . ?
N2 C3 1.451(6) . ?
N2 C4 1.465(6) . ?
N2 H2 0.8787 . ?
C1 C21 1.530(5) . ?
C1 C31 1.531(5) . ?
C1 C11 1.541(5) . ?
C2 C3 1.499(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C41 1.516(5) . ?
C4 C51 1.531(5) . ?
C4 C61 1.535(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C13 H13 0.9500 . ?
C14 C15 1.3900 . ?
C14 H14 0.9500 . ?
C15 C16 1.3900 . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C23 H23 0.9500 . ?
C24 C25 1.3900 . ?
C24 H24 0.9500 . ?
C25 C26 1.3900 . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C32 H32 0.9500 . ?
C33 C34 1.3900 . ?
C33 H33 0.9500 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C43 H43 0.9500 . ?
C44 C45 1.3900 . ?
C44 H44 0.9500 . ?
C45 C46 1.3900 . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C53 H53 0.9500 . ?
C54 C55 1.3900 . ?
C54 H54 0.9500 . ?
C55 C56 1.3900 . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 C63 1.3900 . ?
C62 H62 0.9500 . ?
C63 C64 1.3900 . ?
C63 H63 0.9500 . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C72 1.3900 . ?
C71 C76 1.3900 . ?
C71 C77 1.486(8) . ?
C72 C73 1.3900 . ?
C72 H72 0.9500 . ?
C73 C74 1.3900 . ?
C73 C78 1.500(9) . ?
C74 C75 1.3900 . ?
C74 H74 0.9500 . ?
C75 C76 1.3900 . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 O1 C22 118.6(3) . . ?
C42 O2 C52 117.7(3) . . ?
C34 O3 C5 117.7(4) . . ?
C64 O4 C6 117.4(4) . . ?
C1 N1 C2 115.2(3) . . ?
C1 N1 H1 110.3 . . ?
C2 N1 H1 110.5 . . ?
C3 N2 C4 117.8(3) . . ?
C3 N2 H2 105.5 . . ?
C4 N2 H2 111.1 . . ?
N1 C1 C21 107.7(3) . . ?
N1 C1 C31 109.1(3) . . ?
C21 C1 C31 107.6(3) . . ?
N1 C1 C11 112.6(3) . . ?
C21 C1 C11 109.3(3) . . ?
C31 C1 C11 110.5(3) . . ?
N1 C2 C3 110.9(4) . . ?
N1 C2 H2A 109.5 . . ?
C3 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
N2 C3 C2 109.5(4) . . ?
N2 C3 H3A 109.8 . . ?
C2 C3 H3A 109.8 . . ?
N2 C3 H3B 109.8 . . ?
C2 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
N2 C4 C41 107.1(3) . . ?
N2 C4 C51 111.0(4) . . ?
C41 C4 C51 109.1(3) . . ?
N2 C4 C61 107.9(3) . . ?
C41 C4 C61 110.6(3) . . ?
C51 C4 C61 111.0(3) . . ?
O3 C5 H5A 109.5 . . ?
O3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O4 C6 H6A 109.5 . . ?
O4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
O4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C12 C11 C16 120.0 . . ?
C12 C11 C1 120.4(2) . . ?
C16 C11 C1 119.6(2) . . ?
O1 C12 C11 124.8(3) . . ?
O1 C12 C13 115.1(3) . . ?
C11 C12 C13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C22 C21 C26 120.0 . . ?
C22 C21 C1 121.1(3) . . ?
C26 C21 C1 118.9(3) . . ?
O1 C22 C21 124.3(3) . . ?
O1 C22 C23 115.7(3) . . ?
C21 C22 C23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C32 C31 C36 120.0 . . ?
C32 C31 C1 119.0(2) . . ?
C36 C31 C1 120.9(2) . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
O3 C34 C33 125.1(2) . . ?
O3 C34 C35 114.9(2) . . ?
C33 C34 C35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
C42 C41 C46 120.0 . . ?
C42 C41 C4 120.1(3) . . ?
C46 C41 C4 119.9(3) . . ?
O2 C42 C43 116.0(2) . . ?
O2 C42 C41 124.0(2) . . ?
C43 C42 C41 120.0 . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 H46 120.0 . . ?
C41 C46 H46 120.0 . . ?
C52 C51 C56 120.0 . . ?
C52 C51 C4 119.3(2) . . ?
C56 C51 C4 120.5(2) . . ?
O2 C52 C51 124.1(3) . . ?
O2 C52 C53 115.9(3) . . ?
C51 C52 C53 120.0 . . ?
C52 C53 C54 120.0 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C56 C51 120.0 . . ?
C55 C56 H56 120.0 . . ?
C51 C56 H56 120.0 . . ?
C62 C61 C66 120.0 . . ?
C62 C61 C4 120.4(2) . . ?
C66 C61 C4 119.6(2) . . ?
C61 C62 C63 120.0 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
O4 C64 C65 115.7(2) . . ?
O4 C64 C63 124.3(2) . . ?
C65 C64 C63 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 C61 120.0 . . ?
C65 C66 H66 120.0 . . ?
C61 C66 H66 120.0 . . ?
C72 C71 C76 120.0 . . ?
C72 C71 C77 121.0(5) . . ?
C76 C71 C77 118.9(5) . . ?
C71 C72 C73 120.0 . . ?
C71 C72 H72 120.0 . . ?
C73 C72 H72 120.0 . . ?
C74 C73 C72 120.0 . . ?
C74 C73 C78 120.6(5) . . ?
C72 C73 C78 119.4(5) . . ?
C73 C74 C75 120.0 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 H74 120.0 . . ?
C74 C75 C76 120.0 . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C75 C76 C71 120.0 . . ?
C75 C76 H76 120.0 . . ?
C71 C76 H76 120.0 . . ?
C71 C77 H77A 109.5 . . ?
C71 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C71 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C73 C78 H78A 109.5 . . ?
C73 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C73 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 C21 -73.2(4) . . . . ?
C2 N1 C1 C31 170.4(3) . . . . ?
C2 N1 C1 C11 47.4(5) . . . . ?
C1 N1 C2 C3 158.1(4) . . . . ?
C4 N2 C3 C2 -172.9(4) . . . . ?
N1 C2 C3 N2 -66.1(5) . . . . ?
C3 N2 C4 C41 58.3(5) . . . . ?
C3 N2 C4 C51 -60.7(5) . . . . ?
C3 N2 C4 C61 177.4(4) . . . . ?
N1 C1 C11 C12 -130.1(3) . . . . ?
C21 C1 C11 C12 -10.5(4) . . . . ?
C31 C1 C11 C12 107.6(3) . . . . ?
N1 C1 C11 C16 49.9(4) . . . . ?
C21 C1 C11 C16 169.4(2) . . . . ?
C31 C1 C11 C16 -72.4(3) . . . . ?
C22 O1 C12 C11 7.7(5) . . . . ?
C22 O1 C12 C13 -170.6(3) . . . . ?
C16 C11 C12 O1 -178.2(3) . . . . ?
C1 C11 C12 O1 1.7(4) . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
C1 C11 C12 C13 180.0(3) . . . . ?
O1 C12 C13 C14 178.4(3) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
C1 C11 C16 C15 -180.0(3) . . . . ?
N1 C1 C21 C22 134.0(3) . . . . ?
C31 C1 C21 C22 -108.6(3) . . . . ?
C11 C1 C21 C22 11.4(4) . . . . ?
N1 C1 C21 C26 -48.4(4) . . . . ?
C31 C1 C21 C26 69.1(3) . . . . ?
C11 C1 C21 C26 -170.9(2) . . . . ?
C12 O1 C22 C21 -6.8(5) . . . . ?
C12 O1 C22 C23 172.1(3) . . . . ?
C26 C21 C22 O1 178.8(3) . . . . ?
C1 C21 C22 O1 -3.5(4) . . . . ?
C26 C21 C22 C23 0.0 . . . . ?
C1 C21 C22 C23 177.6(3) . . . . ?
O1 C22 C23 C24 -178.9(3) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C21 0.0 . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
C1 C21 C26 C25 -177.7(3) . . . . ?
N1 C1 C31 C32 -163.0(3) . . . . ?
C21 C1 C31 C32 80.4(3) . . . . ?
C11 C1 C31 C32 -38.8(4) . . . . ?
N1 C1 C31 C36 21.5(4) . . . . ?
C21 C1 C31 C36 -95.0(3) . . . . ?
C11 C1 C31 C36 145.7(2) . . . . ?
C36 C31 C32 C33 0.0 . . . . ?
C1 C31 C32 C33 -175.5(3) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C5 O3 C34 C33 -1.4(5) . . . . ?
C5 O3 C34 C35 178.0(4) . . . . ?
C32 C33 C34 O3 179.4(3) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
O3 C34 C35 C36 -179.4(3) . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C31 0.0 . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
C1 C31 C36 C35 175.4(3) . . . . ?
N2 C4 C41 C42 -101.7(3) . . . . ?
C51 C4 C41 C42 18.6(4) . . . . ?
C61 C4 C41 C42 140.9(3) . . . . ?
N2 C4 C41 C46 76.6(4) . . . . ?
C51 C4 C41 C46 -163.1(3) . . . . ?
C61 C4 C41 C46 -40.8(4) . . . . ?
C52 O2 C42 C43 164.0(3) . . . . ?
C52 O2 C42 C41 -18.5(5) . . . . ?
C46 C41 C42 O2 -177.4(4) . . . . ?
C4 C41 C42 O2 0.9(4) . . . . ?
C46 C41 C42 C43 0.0 . . . . ?
C4 C41 C42 C43 178.3(3) . . . . ?
O2 C42 C43 C44 177.6(4) . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C41 0.0 . . . . ?
C42 C41 C46 C45 0.0 . . . . ?
C4 C41 C46 C45 -178.3(3) . . . . ?
N2 C4 C51 C52 95.3(3) . . . . ?
C41 C4 C51 C52 -22.5(4) . . . . ?
C61 C4 C51 C52 -144.6(3) . . . . ?
N2 C4 C51 C56 -79.4(4) . . . . ?
C41 C4 C51 C56 162.8(2) . . . . ?
C61 C4 C51 C56 40.7(4) . . . . ?
C42 O2 C52 C51 13.9(5) . . . . ?
C42 O2 C52 C53 -163.7(3) . . . . ?
C56 C51 C52 O2 -177.5(4) . . . . ?
C4 C51 C52 O2 7.8(4) . . . . ?
C56 C51 C52 C53 0.0 . . . . ?
C4 C51 C52 C53 -174.7(3) . . . . ?
O2 C52 C53 C54 177.7(3) . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C54 C55 C56 C51 0.0 . . . . ?
C52 C51 C56 C55 0.0 . . . . ?
C4 C51 C56 C55 174.7(3) . . . . ?
N2 C4 C61 C62 -14.7(4) . . . . ?
C41 C4 C61 C62 102.2(3) . . . . ?
C51 C4 C61 C62 -136.6(3) . . . . ?
N2 C4 C61 C66 166.5(3) . . . . ?
C41 C4 C61 C66 -76.6(4) . . . . ?
C51 C4 C61 C66 44.7(4) . . . . ?
C66 C61 C62 C63 0.0 . . . . ?
C4 C61 C62 C63 -178.8(3) . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C6 O4 C64 C65 -179.8(4) . . . . ?
C6 O4 C64 C63 -1.2(5) . . . . ?
C62 C63 C64 O4 -178.6(3) . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
O4 C64 C65 C66 178.7(3) . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C61 0.0 . . . . ?
C62 C61 C66 C65 0.0 . . . . ?
C4 C61 C66 C65 178.8(3) . . . . ?
C76 C71 C72 C73 0.0 . . . . ?
C77 C71 C72 C73 -178.6(6) . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C71 C72 C73 C78 179.4(6) . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C78 C73 C74 C75 -179.4(6) . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
C74 C75 C76 C71 0.0 . . . . ?
C72 C71 C76 C75 0.0 . . . . ?
C77 C71 C76 C75 178.6(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2 N1 0.88 2.55 2.913(5) 106 . yes
C36 H36 N1 0.95 2.42 2.771(4) 102 . yes
C55 H55 O4 0.95 2.52 3.331(4) 143 3_666 yes
C62 H62 N2 0.95 2.34 2.716(5) 103 . yes

_refine_diff_density_max         0.372
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.062

