# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_sk_lc005m

_database_code_depnum_ccdc_archive 'CCDC 1886743'
loop_
_audit_author_name
_audit_author_address
'Christoph Woelper' 'Universit?t Duisburg-Essen'
_audit_update_record             
;
2018-12-21 deposited with the CCDC.	2019-06-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H38 N6 O6'
_chemical_formula_weight         650.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.5345(5)
_cell_length_b                   17.8146(8)
_cell_length_c                   18.0404(8)
_cell_angle_alpha                97.6867(14)
_cell_angle_beta                 103.3143(14)
_cell_angle_gamma                93.6974(14)
_cell_volume                     3249.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    134(2)
_cell_measurement_reflns_used    9917
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      78.83

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_F_000             1376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.133
_exptl_absorpt_coefficient_mu    0.754
_shelx_estimated_absorpt_T_min   0.846
_shelx_estimated_absorpt_T_max   0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      134(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device_type  'Bruker D8 Venture (Photon II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/Queen'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            252621
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.515
_diffrn_reflns_theta_max         79.534
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13947
_reflns_number_gt                12046
_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 APEX3(v2017.3-0)'
_computing_cell_refinement       'Bruker APEX3(v2017.3-0)'
_computing_data_reduction        'Bruker APEX3(v2017.3-0)'
_computing_structure_solution    'Bruker APEX3(v2017.3-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom. OH hydrogen atoms were refined freely.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0620P)²+0.5693P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13947
_refine_ls_number_parameters     895
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.1078
_refine_ls_wR_factor_gt          0.1033
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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_1 O 1.16596(7) 0.11414(4) 0.47539(4) 0.02807(15) Uani 1 1 d . . . . .
H1_1 H 1.1275(14) 0.1508(8) 0.4544(8) 0.044(4) Uiso 1 1 d . . . . .
O2_1 O 0.86190(7) 0.16310(4) 0.62995(4) 0.02809(15) Uani 1 1 d . . . . .
H2_1 H 0.8388(13) 0.1932(8) 0.5970(8) 0.042(3) Uiso 1 1 d . . . . .
O3_1 O 1.12645(7) -0.03539(4) 0.67301(4) 0.03191(16) Uani 1 1 d . . . . .
H3A_1 H 1.1868(16) -0.0551(9) 0.6527(9) 0.062(5) Uiso 1 1 d . . . . .
O4_1 O 1.28325(7) -0.06577(4) 0.59148(4) 0.03356(16) Uani 1 1 d . . . . .
C1_1 C 1.15359(8) 0.03589(5) 0.57193(5) 0.02201(17) Uani 1 1 d . . . . .
C2_1 C 1.11046(8) 0.09697(5) 0.53205(5) 0.02133(17) Uani 1 1 d . . . . .
C3_1 C 1.01324(8) 0.13918(5) 0.55118(5) 0.02120(17) Uani 1 1 d . . . . .
H3_1 H 0.985337 0.179511 0.523772 0.025 Uiso 1 1 calc R U . . .
C4_1 C 0.95630(8) 0.12268(5) 0.61041(5) 0.02191(17) Uani 1 1 d . . . . .
C5_1 C 0.99607(9) 0.06418(5) 0.65173(5) 0.02388(18) Uani 1 1 d . . . . .
H5_1 H 0.957923 0.053705 0.692571 0.029 Uiso 1 1 calc R U . . .
C6_1 C 1.09213(9) 0.02152(5) 0.63231(5) 0.02329(18) Uani 1 1 d . . . . .
C7_1 C 1.25056(9) -0.01364(5) 0.55334(5) 0.02551(19) Uani 1 1 d . . . . .
C8_1 C 1.31467(9) -0.00536(5) 0.48829(6) 0.0298(2) Uani 1 1 d . . . . .
H8A_1 H 1.247231 -0.009834 0.439950 0.045 Uiso 1 1 calc R U . . .
H8B_1 H 1.373331 -0.045433 0.484264 0.045 Uiso 1 1 calc R U . . .
H8C_1 H 1.365308 0.044579 0.498199 0.045 Uiso 1 1 calc R U . . .
O1_2 O -0.17185(7) 0.87107(4) 0.00671(4) 0.03205(16) Uani 1 1 d . . . . .
H1_2 H -0.1318(14) 0.8365(8) 0.0283(8) 0.047(4) Uiso 1 1 d . . . . .
O2_2 O 0.15524(7) 0.83370(4) -0.13403(4) 0.03035(15) Uani 1 1 d . . . . .
H2_2 H 0.1707(14) 0.8000(8) -0.1051(8) 0.046(4) Uiso 1 1 d . . . . .
O3_2 O -0.09034(7) 1.04190(4) -0.16489(4) 0.03131(16) Uani 1 1 d . . . . .
H3A_2 H -0.1497(16) 1.0630(9) -0.1411(9) 0.065(5) Uiso 1 1 d . . . . .
O4_2 O -0.25316(7) 1.06853(4) -0.08639(4) 0.03259(16) Uani 1 1 d . . . . .
C1_2 C -0.13909(8) 0.95945(5) -0.07748(5) 0.02223(18) Uani 1 1 d . . . . .
C2_2 C -0.10696(9) 0.89288(5) -0.04441(5) 0.02318(18) Uani 1 1 d . . . . .
C3_2 C -0.00990(9) 0.85069(5) -0.06367(5) 0.02298(18) Uani 1 1 d . . . . .
H3_2 H 0.010415 0.806458 -0.040933 0.028 Uiso 1 1 calc R U . . .
C4_2 C 0.05800(9) 0.87290(5) -0.11625(5) 0.02344(18) Uani 1 1 d . . . . .
C5_2 C 0.02803(9) 0.93641(5) -0.15156(5) 0.02557(19) Uani 1 1 d . . . . .
H5_2 H 0.072258 0.950141 -0.188831 0.031 Uiso 1 1 calc R U . . .
C6_2 C -0.06738(9) 0.97937(5) -0.13151(5) 0.02379(18) Uani 1 1 d . . . . .
C7_2 C -0.23459(9) 1.00935(5) -0.05707(5) 0.02532(19) Uani 1 1 d . . . . .
C8_2 C -0.31484(10) 0.99264(6) -0.00134(6) 0.0319(2) Uani 1 1 d . . . . .
H8A_2 H -0.372277 1.033110 0.004143 0.048 Uiso 1 1 calc R U . . .
H8B_2 H -0.256422 0.990105 0.048920 0.048 Uiso 1 1 calc R U . . .
H8C_2 H -0.368212 0.943796 -0.020697 0.048 Uiso 1 1 calc R U . . .
O1_3 O 0.73910(7) 0.71803(3) 0.19635(4) 0.02723(15) Uani 1 1 d . . . . .
N1_3 N 1.05125(8) 0.22983(5) 0.40698(5) 0.02782(17) Uani 1 1 d . . . . .
N2_3 N 0.89206(8) 0.41302(4) 0.30495(5) 0.02584(17) Uani 1 1 d . . . . .
N3_3 N 0.91420(8) 0.47746(4) 0.34588(5) 0.02541(16) Uani 1 1 d . . . . .
C3_3 C 0.94765(9) 0.35378(5) 0.34391(5) 0.02381(18) Uani 1 1 d . . . . .
C4_3 C 0.86340(9) 0.53697(5) 0.30682(5) 0.02396(18) Uani 1 1 d . . . . .
C7_3 C 0.78079(9) 0.66175(5) 0.23677(5) 0.02362(18) Uani 1 1 d . . . . .
C8_3 C 0.76234(10) 0.79485(5) 0.23708(6) 0.0282(2) Uani 1 1 d . . . . .
H8A_3 H 0.855981 0.806242 0.264336 0.034 Uiso 1 1 calc R U . . .
H8AB_3 H 0.709211 0.800785 0.275796 0.034 Uiso 1 1 calc R U . . .
C9_3 C 0.72535(10) 0.84908(5) 0.17987(6) 0.0298(2) Uani 1 1 d . . . . .
H9A_3 H 0.786337 0.846711 0.145461 0.036 Uiso 1 1 calc R U . . .
H9AB_3 H 0.736800 0.901546 0.208308 0.036 Uiso 1 1 calc R U . . .
C10_3 C 0.58573(11) 0.83280(6) 0.13076(6) 0.0349(2) Uani 1 1 d . . . . .
H10A_3 H 0.567154 0.871934 0.097468 0.052 Uiso 1 1 calc R U . . .
H10B_3 H 0.524542 0.833252 0.164288 0.052 Uiso 1 1 calc R U . . .
H10C_3 H 0.575444 0.782730 0.098844 0.052 Uiso 1 1 calc R U . . .
C1A_3 C 0.96973(10) 0.22047(5) 0.33687(6) 0.0285(2) Uani 1 1 d . . . . .
H1A_3 H 0.947730 0.170480 0.308764 0.034 Uiso 1 1 calc R U . . .
C2A_3 C 0.91595(10) 0.28048(5) 0.30342(6) 0.0280(2) Uani 1 1 d . . . . .
H2A_3 H 0.858249 0.271575 0.253513 0.034 Uiso 1 1 calc R U . . .
C5A_3 C 0.79125(10) 0.52626(5) 0.22962(5) 0.02640(19) Uani 1 1 d . . . . .
H5A_3 H 0.770565 0.476383 0.201119 0.032 Uiso 1 1 calc R U . . .
C6A_3 C 0.75059(10) 0.58778(5) 0.19530(5) 0.02639(19) Uani 1 1 d . . . . .
H6A_3 H 0.701709 0.580196 0.143146 0.032 Uiso 1 1 calc R U . . .
C1B_3 C 1.08049(10) 0.30101(6) 0.44561(6) 0.0292(2) Uani 1 1 d . . . . .
H1B_3 H 1.137867 0.308132 0.495573 0.035 Uiso 1 1 calc R U . . .
C2B_3 C 1.03239(10) 0.36456(5) 0.41726(6) 0.0280(2) Uani 1 1 d . . . . .
H2B_3 H 1.056149 0.413904 0.446670 0.034 Uiso 1 1 calc R U . . .
C5B_3 C 0.88963(9) 0.60994(5) 0.34813(5) 0.02707(19) Uani 1 1 d . . . . .
H5B_3 H 0.936223 0.617198 0.400729 0.032 Uiso 1 1 calc R U . . .
C6B_3 C 0.84908(9) 0.67281(5) 0.31411(5) 0.02653(19) Uani 1 1 d . . . . .
H6B_3 H 0.867604 0.722508 0.343112 0.032 Uiso 1 1 calc R U . . .
O1_4 O 0.49055(7) 0.76090(3) 0.32966(4) 0.02609(14) Uani 1 1 d . . . . .
N1_4 N 0.77344(8) 0.26674(5) 0.53804(5) 0.02865(17) Uani 1 1 d . . . . .
N2_4 N 0.64050(8) 0.44813(4) 0.42237(4) 0.02409(16) Uani 1 1 d . . . . .
N3_4 N 0.63916(8) 0.50904(4) 0.46636(4) 0.02344(16) Uani 1 1 d . . . . .
C3_4 C 0.68825(9) 0.38860(5) 0.46404(5) 0.02329(18) Uani 1 1 d . . . . .
C4_4 C 0.59542(9) 0.57072(5) 0.42894(5) 0.02156(17) Uani 1 1 d . . . . .
C7_4 C 0.52268(8) 0.70052(5) 0.36608(5) 0.02182(17) Uani 1 1 d . . . . .
C8_4 C 0.50116(10) 0.83418(5) 0.37680(5) 0.02621(19) Uani 1 1 d . . . . .
H8A_4 H 0.587655 0.843983 0.414158 0.031 Uiso 1 1 calc R U . . .
H8AB_4 H 0.432072 0.835522 0.405869 0.031 Uiso 1 1 calc R U . . .
C9_4 C 0.48555(9) 0.89375(5) 0.32410(5) 0.02504(18) Uani 1 1 d . . . . .
H9A_4 H 0.557951 0.893113 0.297518 0.030 Uiso 1 1 calc R U . . .
H9AB_4 H 0.493360 0.944502 0.355708 0.030 Uiso 1 1 calc R U . . .
C10_4 C 0.35583(9) 0.88255(6) 0.26390(6) 0.0294(2) Uani 1 1 d . . . . .
H10A_4 H 0.353847 0.921685 0.230409 0.044 Uiso 1 1 calc R U . . .
H10B_4 H 0.283602 0.886657 0.289625 0.044 Uiso 1 1 calc R U . . .
H10C_4 H 0.346395 0.832068 0.232847 0.044 Uiso 1 1 calc R U . . .
C1A_4 C 0.71765(10) 0.25662(5) 0.46221(6) 0.0292(2) Uani 1 1 d . . . . .
H1A_4 H 0.707827 0.206735 0.433996 0.035 Uiso 1 1 calc R U . . .
C2A_4 C 0.67353(10) 0.31557(5) 0.42292(6) 0.02723(19) Uani 1 1 d . . . . .
H2A_4 H 0.634196 0.306131 0.369168 0.033 Uiso 1 1 calc R U . . .
C5A_4 C 0.55583(9) 0.56740(5) 0.34857(5) 0.02424(18) Uani 1 1 d . . . . .
H5A_4 H 0.554453 0.520922 0.315598 0.029 Uiso 1 1 calc R U . . .
C6A_4 C 0.51911(9) 0.63141(5) 0.31771(5) 0.02504(19) Uani 1 1 d . . . . .
H6A_4 H 0.491182 0.628892 0.263392 0.030 Uiso 1 1 calc R U . . .
C1B_4 C 0.78747(10) 0.33779(5) 0.57665(6) 0.0293(2) Uani 1 1 d . . . . .
H1B_4 H 0.826298 0.345608 0.630450 0.035 Uiso 1 1 calc R U . . .
C2B_4 C 0.74861(10) 0.40014(5) 0.54251(5) 0.02753(19) Uani 1 1 d . . . . .
H2B_4 H 0.762682 0.449681 0.571800 0.033 Uiso 1 1 calc R U . . .
C5B_4 C 0.59488(9) 0.63870(5) 0.47656(5) 0.02468(18) Uani 1 1 d . . . . .
H5B_4 H 0.619298 0.640639 0.530917 0.030 Uiso 1 1 calc R U . . .
C6B_4 C 0.55916(9) 0.70387(5) 0.44584(5) 0.02433(18) Uani 1 1 d . . . . .
H6B_4 H 0.559598 0.750206 0.478841 0.029 Uiso 1 1 calc R U . . .
O1_5 O 0.55669(7) 0.25400(4) 0.19861(4) 0.02927(15) Uani 1 1 d . . . . .
N1_5 N 0.22304(8) 0.72174(5) -0.04676(5) 0.02850(17) Uani 1 1 d . . . . .
N2_5 N 0.36717(8) 0.54787(4) 0.07724(4) 0.02498(16) Uani 1 1 d . . . . .
N3_5 N 0.36065(8) 0.48331(4) 0.03776(4) 0.02446(16) Uani 1 1 d . . . . .
C3_5 C 0.31421(9) 0.60412(5) 0.03241(5) 0.02390(18) Uani 1 1 d . . . . .
C4_5 C 0.41280(9) 0.42640(5) 0.08029(5) 0.02266(18) Uani 1 1 d . . . . .
C7_5 C 0.50732(9) 0.30740(5) 0.15573(5) 0.02346(18) Uani 1 1 d . . . . .
C8_5 C 0.54018(9) 0.17585(5) 0.16250(5) 0.02513(19) Uani 1 1 d . . . . .
H8A_5 H 0.584677 0.170083 0.119636 0.030 Uiso 1 1 calc R U . . .
H8AB_5 H 0.445920 0.158617 0.141509 0.030 Uiso 1 1 calc R U . . .
C9_5 C 0.59983(9) 0.12935(5) 0.22334(5) 0.02677(19) Uani 1 1 d . . . . .
H9A_5 H 0.559185 0.138813 0.267596 0.032 Uiso 1 1 calc R U . . .
H9AB_5 H 0.694828 0.145603 0.242048 0.032 Uiso 1 1 calc R U . . .
C10_5 C 0.58006(11) 0.04475(5) 0.19209(6) 0.0321(2) Uani 1 1 d . . . . .
H10A_5 H 0.486214 0.028888 0.171941 0.048 Uiso 1 1 calc R U . . .
H10B_5 H 0.615795 0.016073 0.233582 0.048 Uiso 1 1 calc R U . . .
H10C_5 H 0.625433 0.034762 0.150603 0.048 Uiso 1 1 calc R U . . .
C1A_5 C 0.27708(10) 0.73473(5) 0.02917(6) 0.0297(2) Uani 1 1 d . . . . .
H1A_5 H 0.283556 0.785112 0.055786 0.036 Uiso 1 1 calc R U . . .
C2A_5 C 0.32408(10) 0.67799(5) 0.07081(6) 0.0280(2) Uani 1 1 d . . . . .
H2A_5 H 0.362314 0.689501 0.124615 0.034 Uiso 1 1 calc R U . . .
C5A_5 C 0.47015(9) 0.43957(5) 0.15979(5) 0.02565(19) Uani 1 1 d . . . . .
H5A_5 H 0.476132 0.489168 0.188081 0.031 Uiso 1 1 calc R U . . .
C6A_5 C 0.51763(10) 0.38098(5) 0.19681(5) 0.02676(19) Uani 1 1 d . . . . .
H6A_5 H 0.557621 0.390357 0.250479 0.032 Uiso 1 1 calc R U . . .
C1B_5 C 0.21312(10) 0.64985(6) -0.08293(6) 0.0305(2) Uani 1 1 d . . . . .
H1B_5 H 0.174937 0.639918 -0.136809 0.037 Uiso 1 1 calc R U . . .
C2B_5 C 0.25530(10) 0.58966(5) -0.04619(6) 0.0297(2) Uani 1 1 d . . . . .
H2B_5 H 0.244398 0.539484 -0.073876 0.036 Uiso 1 1 calc R U . . .
C5B_5 C 0.40448(9) 0.35350(5) 0.03967(5) 0.02607(19) Uani 1 1 d . . . . .
H5B_5 H 0.367142 0.344588 -0.014313 0.031 Uiso 1 1 calc R U . . .
C6B_5 C 0.44993(9) 0.29337(5) 0.07679(5) 0.02607(19) Uani 1 1 d . . . . .
H6B_5 H 0.441988 0.243501 0.048779 0.031 Uiso 1 1 calc R U . . .
O1_6 O 0.30447(7) 0.29508(4) 0.31722(4) 0.03011(15) Uani 1 1 d . . . . .
N1_6 N -0.05117(8) 0.76199(5) 0.08154(5) 0.03058(18) Uani 1 1 d . . . . .
N2_6 N 0.11783(8) 0.58853(4) 0.19563(5) 0.02675(17) Uani 1 1 d . . . . .
N3_6 N 0.09421(8) 0.52216(4) 0.15888(5) 0.02658(17) Uani 1 1 d . . . . .
C3_6 C 0.05818(9) 0.64440(5) 0.15315(5) 0.02497(19) Uani 1 1 d . . . . .
C4_6 C 0.15168(9) 0.46612(5) 0.20061(5) 0.02476(18) Uani 1 1 d . . . . .
C7_6 C 0.25145(9) 0.34796(5) 0.27520(5) 0.02456(18) Uani 1 1 d . . . . .
C8_6 C 0.27721(10) 0.21643(5) 0.28290(5) 0.02622(19) Uani 1 1 d . . . . .
H8A_6 H 0.313260 0.207476 0.236775 0.031 Uiso 1 1 calc R U . . .
H8AB_6 H 0.181387 0.202124 0.266988 0.031 Uiso 1 1 calc R U . . .
C9_6 C 0.34054(10) 0.16972(5) 0.34233(6) 0.0287(2) Uani 1 1 d . . . . .
H9A_6 H 0.307334 0.181210 0.389254 0.034 Uiso 1 1 calc R U . . .
H9AB_6 H 0.436550 0.183389 0.356657 0.034 Uiso 1 1 calc R U . . .
C10_6 C 0.31105(12) 0.08495(6) 0.31121(6) 0.0373(2) Uani 1 1 d . . . . .
H10A_6 H 0.217701 0.069730 0.305110 0.056 Uiso 1 1 calc R U . . .
H10B_6 H 0.363502 0.055902 0.347390 0.056 Uiso 1 1 calc R U . . .
H10C_6 H 0.332977 0.074744 0.261127 0.056 Uiso 1 1 calc R U . . .
C1A_6 C 0.02527(10) 0.77562(6) 0.15317(6) 0.0302(2) Uani 1 1 d . . . . .
H1A_6 H 0.041501 0.826514 0.179333 0.036 Uiso 1 1 calc R U . . .
C2A_6 C 0.08181(10) 0.71876(5) 0.19087(6) 0.02762(19) Uani 1 1 d . . . . .
H2A_6 H 0.135864 0.730574 0.241724 0.033 Uiso 1 1 calc R U . . .
C5A_6 C 0.23445(9) 0.48213(5) 0.27499(5) 0.02613(19) Uani 1 1 d . . . . .
H5A_6 H 0.256624 0.533318 0.299895 0.031 Uiso 1 1 calc R U . . .
C6A_6 C 0.28333(10) 0.42369(5) 0.31171(5) 0.0276(2) Uani 1 1 d . . . . .
H6A_6 H 0.339084 0.434579 0.362154 0.033 Uiso 1 1 calc R U . . .
C1B_6 C -0.07283(10) 0.68977(6) 0.04577(6) 0.0316(2) Uani 1 1 d . . . . .
H1B_6 H -0.126921 0.679733 -0.005157 0.038 Uiso 1 1 calc R U . . .
C2B_6 C -0.02145(10) 0.62902(6) 0.07830(6) 0.0290(2) Uani 1 1 d . . . . .
H2B_6 H -0.039578 0.578662 0.050805 0.035 Uiso 1 1 calc R U . . .
C5B_6 C 0.12195(10) 0.39125(5) 0.16449(6) 0.0285(2) Uani 1 1 d . . . . .
H5B_6 H 0.066900 0.380578 0.113849 0.034 Uiso 1 1 calc R U . . .
C6B_6 C 0.17095(10) 0.33146(5) 0.20079(6) 0.0280(2) Uani 1 1 d . . . . .
H6B_6 H 0.150041 0.280374 0.175424 0.034 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1_1 C2_1 1.3476(11) . ?
O2_1 C4_1 1.3481(11) . ?
O3_1 C6_1 1.3498(10) . ?
O4_1 C7_1 1.2482(11) . ?
C1_1 C2_1 1.4250(12) . ?
C1_1 C6_1 1.4315(13) . ?
C1_1 C7_1 1.4592(12) . ?
C2_1 C3_1 1.3878(12) . ?
C3_1 C4_1 1.3945(12) . ?
C4_1 C5_1 1.3921(12) . ?
C5_1 C6_1 1.3841(13) . ?
C7_1 C8_1 1.5011(14) . ?
O1_2 C2_2 1.3492(11) . ?
O2_2 C4_2 1.3505(11) . ?
O3_2 C6_2 1.3450(10) . ?
O4_2 C7_2 1.2480(11) . ?
C1_2 C2_2 1.4231(12) . ?
C1_2 C6_2 1.4296(13) . ?
C1_2 C7_2 1.4616(12) . ?
C2_2 C3_2 1.3871(13) . ?
C3_2 C4_2 1.3944(13) . ?
C4_2 C5_2 1.3899(12) . ?
C5_2 C6_2 1.3854(13) . ?
C7_2 C8_2 1.5011(14) . ?
O1_3 C7_3 1.3544(11) . ?
O1_3 C8_3 1.4414(10) . ?
N1_3 C1A_3 1.3379(13) . ?
N1_3 C1B_3 1.3427(13) . ?
N2_3 N3_3 1.2557(11) . ?
N2_3 C3_3 1.4279(11) . ?
N3_3 C4_3 1.4164(11) . ?
C3_3 C2A_3 1.3880(13) . ?
C3_3 C2B_3 1.3967(13) . ?
C4_3 C5B_3 1.3861(13) . ?
C4_3 C5A_3 1.4059(13) . ?
C7_3 C6B_3 1.3962(13) . ?
C7_3 C6A_3 1.4036(12) . ?
C8_3 C9_3 1.5101(13) . ?
C9_3 C10_3 1.5194(14) . ?
C1A_3 C2A_3 1.3861(13) . ?
C5A_3 C6A_3 1.3740(13) . ?
C1B_3 C2B_3 1.3819(13) . ?
C5B_3 C6B_3 1.3922(13) . ?
O1_4 C7_4 1.3552(10) . ?
O1_4 C8_4 1.4424(10) . ?
N1_4 C1A_4 1.3413(13) . ?
N1_4 C1B_4 1.3423(13) . ?
N2_4 N3_4 1.2587(11) . ?
N2_4 C3_4 1.4319(11) . ?
N3_4 C4_4 1.4127(11) . ?
C3_4 C2A_4 1.3892(13) . ?
C3_4 C2B_4 1.3934(13) . ?
C4_4 C5B_4 1.3890(12) . ?
C4_4 C5A_4 1.4054(12) . ?
C7_4 C6B_4 1.3932(12) . ?
C7_4 C6A_4 1.4036(12) . ?
C8_4 C9_4 1.5090(12) . ?
C9_4 C10_4 1.5199(13) . ?
C1A_4 C2A_4 1.3899(13) . ?
C5A_4 C6A_4 1.3739(12) . ?
C1B_4 C2B_4 1.3805(13) . ?
C5B_4 C6B_4 1.3890(12) . ?
O1_5 C7_5 1.3600(11) . ?
O1_5 C8_5 1.4377(10) . ?
N1_5 C1A_5 1.3390(13) . ?
N1_5 C1B_5 1.3435(13) . ?
N2_5 N3_5 1.2581(11) . ?
N2_5 C3_5 1.4319(11) . ?
N3_5 C4_5 1.4156(11) . ?
C3_5 C2A_5 1.3885(13) . ?
C3_5 C2B_5 1.3923(13) . ?
C4_5 C5B_5 1.3902(13) . ?
C4_5 C5A_5 1.4035(13) . ?
C7_5 C6B_5 1.3946(13) . ?
C7_5 C6A_5 1.4013(12) . ?
C8_5 C9_5 1.5093(12) . ?
C9_5 C10_5 1.5201(13) . ?
C1A_5 C2A_5 1.3884(13) . ?
C5A_5 C6A_5 1.3732(13) . ?
C1B_5 C2B_5 1.3794(13) . ?
C5B_5 C6B_5 1.3911(13) . ?
O1_6 C7_6 1.3557(11) . ?
O1_6 C8_6 1.4364(11) . ?
N1_6 C1A_6 1.3375(14) . ?
N1_6 C1B_6 1.3401(14) . ?
N2_6 N3_6 1.2553(11) . ?
N2_6 C3_6 1.4269(11) . ?
N3_6 C4_6 1.4138(12) . ?
C3_6 C2A_6 1.3850(13) . ?
C3_6 C2B_6 1.3970(13) . ?
C4_6 C5B_6 1.3861(13) . ?
C4_6 C5A_6 1.4033(13) . ?
C7_6 C6B_6 1.3948(13) . ?
C7_6 C6A_6 1.4030(13) . ?
C8_6 C9_6 1.5057(13) . ?
C9_6 C10_6 1.5247(13) . ?
C1A_6 C2A_6 1.3851(13) . ?
C5A_6 C6A_6 1.3728(13) . ?
C1B_6 C2B_6 1.3813(13) . ?
C5B_6 C6B_6 1.3898(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2_1 C1_1 C6_1 116.39(8) . . ?
C2_1 C1_1 C7_1 124.65(8) . . ?
C6_1 C1_1 C7_1 118.92(8) . . ?
O1_1 C2_1 C3_1 119.77(8) . . ?
O1_1 C2_1 C1_1 119.26(8) . . ?
C3_1 C2_1 C1_1 120.97(8) . . ?
C2_1 C3_1 C4_1 120.34(8) . . ?
O2_1 C4_1 C5_1 117.85(8) . . ?
O2_1 C4_1 C3_1 121.24(8) . . ?
C5_1 C4_1 C3_1 120.91(8) . . ?
C6_1 C5_1 C4_1 118.87(8) . . ?
O3_1 C6_1 C5_1 116.99(8) . . ?
O3_1 C6_1 C1_1 120.50(8) . . ?
C5_1 C6_1 C1_1 122.51(8) . . ?
O4_1 C7_1 C1_1 120.54(9) . . ?
O4_1 C7_1 C8_1 116.91(8) . . ?
C1_1 C7_1 C8_1 122.55(8) . . ?
C2_2 C1_2 C6_2 116.49(8) . . ?
C2_2 C1_2 C7_2 124.38(8) . . ?
C6_2 C1_2 C7_2 119.07(8) . . ?
O1_2 C2_2 C3_2 119.87(8) . . ?
O1_2 C2_2 C1_2 119.14(8) . . ?
C3_2 C2_2 C1_2 120.98(8) . . ?
C2_2 C3_2 C4_2 120.29(8) . . ?
O2_2 C4_2 C5_2 118.02(8) . . ?
O2_2 C4_2 C3_2 121.07(8) . . ?
C5_2 C4_2 C3_2 120.91(8) . . ?
C6_2 C5_2 C4_2 118.91(8) . . ?
O3_2 C6_2 C5_2 117.16(8) . . ?
O3_2 C6_2 C1_2 120.47(8) . . ?
C5_2 C6_2 C1_2 122.37(8) . . ?
O4_2 C7_2 C1_2 120.43(9) . . ?
O4_2 C7_2 C8_2 116.88(8) . . ?
C1_2 C7_2 C8_2 122.69(8) . . ?
C7_3 O1_3 C8_3 117.51(7) . . ?
C1A_3 N1_3 C1B_3 117.37(8) . . ?
N3_3 N2_3 C3_3 113.84(8) . . ?
N2_3 N3_3 C4_3 114.17(8) . . ?
C2A_3 C3_3 C2B_3 118.81(8) . . ?
C2A_3 C3_3 N2_3 115.97(8) . . ?
C2B_3 C3_3 N2_3 125.19(8) . . ?
C5B_3 C4_3 C5A_3 119.14(8) . . ?
C5B_3 C4_3 N3_3 116.78(8) . . ?
C5A_3 C4_3 N3_3 124.08(8) . . ?
O1_3 C7_3 C6B_3 124.94(8) . . ?
O1_3 C7_3 C6A_3 115.22(8) . . ?
C6B_3 C7_3 C6A_3 119.84(8) . . ?
O1_3 C8_3 C9_3 108.91(8) . . ?
C8_3 C9_3 C10_3 114.11(8) . . ?
N1_3 C1A_3 C2A_3 122.92(9) . . ?
C1A_3 C2A_3 C3_3 119.02(9) . . ?
C6A_3 C5A_3 C4_3 120.13(8) . . ?
C5A_3 C6A_3 C7_3 120.45(8) . . ?
N1_3 C1B_3 C2B_3 124.13(9) . . ?
C1B_3 C2B_3 C3_3 117.74(9) . . ?
C4_3 C5B_3 C6B_3 121.34(8) . . ?
C5B_3 C6B_3 C7_3 119.04(8) . . ?
C7_4 O1_4 C8_4 117.54(7) . . ?
C1A_4 N1_4 C1B_4 117.41(8) . . ?
N3_4 N2_4 C3_4 112.28(7) . . ?
N2_4 N3_4 C4_4 115.29(7) . . ?
C2A_4 C3_4 C2B_4 118.88(8) . . ?
C2A_4 C3_4 N2_4 117.35(8) . . ?
C2B_4 C3_4 N2_4 123.77(8) . . ?
C5B_4 C4_4 C5A_4 119.45(8) . . ?
C5B_4 C4_4 N3_4 116.10(8) . . ?
C5A_4 C4_4 N3_4 124.44(8) . . ?
O1_4 C7_4 C6B_4 124.45(8) . . ?
O1_4 C7_4 C6A_4 115.49(8) . . ?
C6B_4 C7_4 C6A_4 120.05(8) . . ?
O1_4 C8_4 C9_4 107.84(7) . . ?
C8_4 C9_4 C10_4 113.79(8) . . ?
N1_4 C1A_4 C2A_4 123.20(9) . . ?
C3_4 C2A_4 C1A_4 118.48(9) . . ?
C6A_4 C5A_4 C4_4 119.97(8) . . ?
C5A_4 C6A_4 C7_4 120.29(8) . . ?
N1_4 C1B_4 C2B_4 123.64(9) . . ?
C1B_4 C2B_4 C3_4 118.36(9) . . ?
C4_4 C5B_4 C6B_4 120.94(8) . . ?
C5B_4 C6B_4 C7_4 119.24(8) . . ?
C7_5 O1_5 C8_5 118.61(7) . . ?
C1A_5 N1_5 C1B_5 117.40(8) . . ?
N3_5 N2_5 C3_5 113.15(8) . . ?
N2_5 N3_5 C4_5 114.61(8) . . ?
C2A_5 C3_5 C2B_5 118.59(8) . . ?
C2A_5 C3_5 N2_5 116.88(8) . . ?
C2B_5 C3_5 N2_5 124.53(8) . . ?
C5B_5 C4_5 C5A_5 119.26(8) . . ?
C5B_5 C4_5 N3_5 116.85(8) . . ?
C5A_5 C4_5 N3_5 123.89(8) . . ?
O1_5 C7_5 C6B_5 124.87(8) . . ?
O1_5 C7_5 C6A_5 114.95(8) . . ?
C6B_5 C7_5 C6A_5 120.19(8) . . ?
O1_5 C8_5 C9_5 107.33(7) . . ?
C8_5 C9_5 C10_5 111.52(8) . . ?
N1_5 C1A_5 C2A_5 123.05(9) . . ?
C1A_5 C2A_5 C3_5 118.82(9) . . ?
C6A_5 C5A_5 C4_5 120.20(8) . . ?
C5A_5 C6A_5 C7_5 120.25(8) . . ?
N1_5 C1B_5 C2B_5 123.64(9) . . ?
C1B_5 C2B_5 C3_5 118.48(9) . . ?
C4_5 C5B_5 C6B_5 121.07(8) . . ?
C5B_5 C6B_5 C7_5 119.01(8) . . ?
C7_6 O1_6 C8_6 118.10(7) . . ?
C1A_6 N1_6 C1B_6 117.53(8) . . ?
N3_6 N2_6 C3_6 113.61(8) . . ?
N2_6 N3_6 C4_6 114.18(8) . . ?
C2A_6 C3_6 C2B_6 119.12(9) . . ?
C2A_6 C3_6 N2_6 115.99(8) . . ?
C2B_6 C3_6 N2_6 124.89(9) . . ?
C5B_6 C4_6 C5A_6 119.41(8) . . ?
C5B_6 C4_6 N3_6 116.55(8) . . ?
C5A_6 C4_6 N3_6 124.04(8) . . ?
O1_6 C7_6 C6B_6 124.60(8) . . ?
O1_6 C7_6 C6A_6 115.17(8) . . ?
C6B_6 C7_6 C6A_6 120.22(8) . . ?
O1_6 C8_6 C9_6 107.59(8) . . ?
C8_6 C9_6 C10_6 110.73(8) . . ?
N1_6 C1A_6 C2A_6 122.88(9) . . ?
C3_6 C2A_6 C1A_6 118.85(9) . . ?
C6A_6 C5A_6 C4_6 119.88(8) . . ?
C5A_6 C6A_6 C7_6 120.40(8) . . ?
N1_6 C1B_6 C2B_6 124.11(9) . . ?
C1B_6 C2B_6 C3_6 117.50(9) . . ?
C4_6 C5B_6 C6B_6 121.41(9) . . ?
C5B_6 C6B_6 C7_6 118.67(8) . . ?

_refine_diff_density_max         0.207
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.054

