# 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_lc038m

_database_code_depnum_ccdc_archive 'CCDC 1886744'
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            'C58 H70 N10 O7'
_chemical_formula_weight         1019.24

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                   13.6197(4)
_cell_length_b                   14.7142(5)
_cell_length_c                   16.3128(5)
_cell_angle_alpha                100.6069(12)
_cell_angle_beta                 108.1099(11)
_cell_angle_gamma                111.4086(11)
_cell_volume                     2724.36(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9560
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      77.50

_exptl_crystal_description       tablet
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.337
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.178
_exptl_absorpt_coefficient_mu    0.669
_shelx_estimated_absorpt_T_min   0.806
_shelx_estimated_absorpt_T_max   0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.63
_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      120(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            186048
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.026
_diffrn_reflns_theta_max         79.263
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11717
_reflns_number_gt                10051
_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.
 Disorder:
 One pyridyl unit is disordered over two positions.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0408P)²+1.0349P] 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         11717
_refine_ls_number_parameters     712
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.1028
_refine_ls_wR_factor_gt          0.0944
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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 0.18086(8) 0.55842(7) 0.07764(5) 0.03133(18) Uani 1 1 d . . . . .
N1_1 N 0.44454(9) 0.16248(8) 0.49324(7) 0.0316(2) Uani 1 1 d . . . . .
N2_1 N 0.34502(8) 0.30263(7) 0.30060(6) 0.0270(2) Uani 1 1 d . . . . .
N3_1 N 0.33673(8) 0.38323(7) 0.33182(6) 0.02613(19) Uani 1 1 d . . . . .
C4_1 C 0.38184(10) 0.25983(9) 0.36926(8) 0.0262(2) Uani 1 1 d . . . . .
C5_1 C 0.29790(9) 0.42643(9) 0.26515(7) 0.0253(2) Uani 1 1 d . . . . .
C8_1 C 0.21986(10) 0.52003(9) 0.14344(8) 0.0267(2) Uani 1 1 d . . . . .
C9_1 C 0.16599(11) 0.64977(9) 0.10326(8) 0.0312(2) Uani 1 1 d . . . . .
H9A_1 H 0.241004 0.709242 0.146625 0.037 Uiso 1 1 calc R U . . .
H9B_1 H 0.111172 0.638145 0.132825 0.037 Uiso 1 1 calc R U . . .
C10_1 C 0.11853(11) 0.67074(10) 0.01554(8) 0.0307(2) Uani 1 1 d . . . . .
H10A_1 H 0.046733 0.608351 -0.028493 0.037 Uiso 1 1 calc R U . . .
H10B_1 H 0.175592 0.684025 -0.011903 0.037 Uiso 1 1 calc R U . . .
C11_1 C 0.09222(11) 0.76282(10) 0.03088(8) 0.0336(3) Uani 1 1 d . . . . .
H11A_1 H 0.162918 0.824383 0.077465 0.040 Uiso 1 1 calc R U . . .
H11B_1 H 0.031887 0.747914 0.055032 0.040 Uiso 1 1 calc R U . . .
C12_1 C 0.05068(11) 0.78730(10) -0.05685(9) 0.0343(3) Uani 1 1 d . . . . .
H12A_1 H 0.114950 0.811231 -0.076323 0.041 Uiso 1 1 calc R U . . .
H12B_1 H -0.013252 0.722995 -0.105875 0.041 Uiso 1 1 calc R U . . .
C13_1 C 0.00886(13) 0.86961(11) -0.04585(10) 0.0418(3) Uani 1 1 d . . . . .
H13A_1 H 0.074761 0.935795 -0.001054 0.050 Uiso 1 1 calc R U . . .
H13B_1 H -0.050259 0.848776 -0.020781 0.050 Uiso 1 1 calc R U . . .
C14_1 C -0.04293(14) 0.88686(12) -0.13557(11) 0.0489(4) Uani 1 1 d . . . . .
H14A_1 H 0.016206 0.910719 -0.159349 0.073 Uiso 1 1 calc R U . . .
H14B_1 H -0.069987 0.939289 -0.124648 0.073 Uiso 1 1 calc R U . . .
H14C_1 H -0.108264 0.821647 -0.180318 0.073 Uiso 1 1 calc R U . . .
C2A_1 C 0.39947(11) 0.11409(10) 0.40301(9) 0.0333(3) Uani 1 1 d . . . . .
H2A_1 H 0.388602 0.045049 0.381861 0.040 Uiso 1 1 calc R U . . .
C3A_1 C 0.36772(11) 0.15950(9) 0.33860(8) 0.0315(2) Uani 1 1 d . . . . .
H3A_1 H 0.337020 0.122800 0.274985 0.038 Uiso 1 1 calc R U . . .
C6A_1 C 0.26649(10) 0.38272(9) 0.17131(8) 0.0289(2) Uani 1 1 d . . . . .
H6A_1 H 0.272015 0.321145 0.149274 0.035 Uiso 1 1 calc R U . . .
C7A_1 C 0.22777(10) 0.42905(9) 0.11137(8) 0.0295(2) Uani 1 1 d . . . . .
H7A_1 H 0.206242 0.399206 0.047836 0.035 Uiso 1 1 calc R U . . .
C2B_1 C 0.45960(10) 0.25991(10) 0.52162(8) 0.0313(2) Uani 1 1 d . . . . .
H2B_1 H 0.492263 0.295314 0.585673 0.038 Uiso 1 1 calc R U . . .
C3B_1 C 0.43040(10) 0.31189(9) 0.46318(8) 0.0290(2) Uani 1 1 d . . . . .
H3B_1 H 0.443085 0.381226 0.486391 0.035 Uiso 1 1 calc R U . . .
C6B_1 C 0.28915(10) 0.51608(9) 0.29649(8) 0.0290(2) Uani 1 1 d . . . . .
H6B_1 H 0.309393 0.545160 0.359889 0.035 Uiso 1 1 calc R U . . .
C7B_1 C 0.25107(11) 0.56415(9) 0.23630(8) 0.0300(2) Uani 1 1 d . . . . .
H7B_1 H 0.246501 0.626231 0.258399 0.036 Uiso 1 1 calc R U . . .
O1_2 O 0.70546(7) -0.61519(6) 1.48240(5) 0.03053(18) Uani 1 1 d . . . . .
N1_2 N 0.40317(9) -0.29505(8) 1.00362(7) 0.0320(2) Uani 1 1 d . . . . .
N2_2 N 0.53671(9) -0.39665(7) 1.21899(7) 0.0293(2) Uani 1 1 d . . . . .
N3_2 N 0.53876(8) -0.48216(7) 1.19590(6) 0.0280(2) Uani 1 1 d . . . . .
C4_2 C 0.49162(10) -0.36626(9) 1.14298(8) 0.0274(2) Uani 1 1 d . . . . .
C5_2 C 0.58120(10) -0.51429(9) 1.27049(8) 0.0265(2) Uani 1 1 d . . . . .
C8_2 C 0.66415(10) -0.58780(9) 1.40873(8) 0.0265(2) Uani 1 1 d . . . . .
C9_2 C 0.72403(11) -0.70595(9) 1.46921(8) 0.0297(2) Uani 1 1 d . . . . .
H9A_2 H 0.782885 -0.697749 1.443945 0.036 Uiso 1 1 calc R U . . .
H9B_2 H 0.651111 -0.768008 1.426370 0.036 Uiso 1 1 calc R U . . .
C10_2 C 0.76575(10) -0.71647(9) 1.56278(8) 0.0286(2) Uani 1 1 d . . . . .
H10A_2 H 0.704039 -0.727626 1.585216 0.034 Uiso 1 1 calc R U . . .
H10B_2 H 0.834027 -0.650734 1.605745 0.034 Uiso 1 1 calc R U . . .
C11_2 C 0.79832(11) -0.80480(9) 1.56357(8) 0.0311(2) Uani 1 1 d . . . . .
H11A_2 H 0.860296 -0.793753 1.541437 0.037 Uiso 1 1 calc R U . . .
H11B_2 H 0.730172 -0.870731 1.520830 0.037 Uiso 1 1 calc R U . . .
C12_2 C 0.84000(10) -0.81365(9) 1.65871(8) 0.0291(2) Uani 1 1 d . . . . .
H12A_2 H 0.903582 -0.745736 1.702539 0.035 Uiso 1 1 calc R U . . .
H12B_2 H 0.775650 -0.830881 1.678477 0.035 Uiso 1 1 calc R U . . .
C13_2 C 0.88274(12) -0.89586(10) 1.66167(9) 0.0348(3) Uani 1 1 d . . . . .
H13A_2 H 0.822680 -0.961710 1.612393 0.042 Uiso 1 1 calc R U . . .
H13B_2 H 0.953093 -0.874046 1.649367 0.042 Uiso 1 1 calc R U . . .
C14_2 C 0.91069(13) -0.91481(11) 1.75295(9) 0.0409(3) Uani 1 1 d . . . . .
H14A_2 H 0.841023 -0.937955 1.765037 0.061 Uiso 1 1 calc R U . . .
H14B_2 H 0.971600 -0.850400 1.801960 0.061 Uiso 1 1 calc R U . . .
H14C_2 H 0.937453 -0.968292 1.750606 0.061 Uiso 1 1 calc R U . . .
C2A_2 C 0.45270(12) -0.23631(10) 1.09188(9) 0.0383(3) Uani 1 1 d . . . . .
H2A_2 H 0.457469 -0.168852 1.106452 0.046 Uiso 1 1 calc R U . . .
C3A_2 C 0.49752(12) -0.26832(10) 1.16338(9) 0.0369(3) Uani 1 1 d . . . . .
H3A_2 H 0.531584 -0.223906 1.225114 0.044 Uiso 1 1 calc R U . . .
C6A_2 C 0.61463(10) -0.45868(9) 1.36200(8) 0.0286(2) Uani 1 1 d . . . . .
H6A_2 H 0.609310 -0.395619 1.376976 0.034 Uiso 1 1 calc R U . . .
C7A_2 C 0.65513(10) -0.49538(9) 1.43008(8) 0.0286(2) Uani 1 1 d . . . . .
H7A_2 H 0.677173 -0.457797 1.492057 0.034 Uiso 1 1 calc R U . . .
C2B_2 C 0.39867(10) -0.38943(9) 0.98520(8) 0.0300(2) Uani 1 1 d . . . . .
H2B_2 H 0.364650 -0.432066 0.922856 0.036 Uiso 1 1 calc R U . . .
C3B_2 C 0.44059(10) -0.42838(9) 1.05150(8) 0.0284(2) Uani 1 1 d . . . . .
H3B_2 H 0.434700 -0.496145 1.034977 0.034 Uiso 1 1 calc R U . . .
C6B_2 C 0.58945(10) -0.60653(9) 1.24965(8) 0.0293(2) Uani 1 1 d . . . . .
H6B_2 H 0.565950 -0.644717 1.187535 0.035 Uiso 1 1 calc R U . . .
C7B_2 C 0.63151(10) -0.64386(9) 1.31817(8) 0.0289(2) Uani 1 1 d . . . . .
H7B_2 H 0.637825 -0.706445 1.303379 0.035 Uiso 1 1 calc R U . . .
O1_3 O 0.96303(8) -0.53772(7) 1.35411(6) 0.03447(19) Uani 1 1 d . . . . .
N1_3 N 0.71002(9) -0.08047(8) 1.01362(7) 0.0353(2) Uani 1 1 d . . . . .
N2_3 N 0.79001(9) -0.25707(8) 1.17507(7) 0.0311(2) Uani 1 1 d . . . . .
N3_3 N 0.81341(8) -0.32475(7) 1.13777(7) 0.0291(2) Uani 1 1 d . . . . .
C4_3 C 0.75907(10) -0.20156(9) 1.11696(8) 0.0299(2) Uani 1 1 d . . . . .
C5_3 C 0.84909(10) -0.37884(9) 1.19456(8) 0.0273(2) Uani 1 1 d . . . . .
C8_3 C 0.92693(10) -0.48918(9) 1.29715(8) 0.0285(2) Uani 1 1 d . . . . .
C9_3 C 1.00555(11) -0.60866(9) 1.32568(8) 0.0297(2) Uani 1 1 d . . . . .
H9A_3 H 1.076461 -0.572186 1.316738 0.036 Uiso 1 1 calc R U . . .
H9B_3 H 0.946348 -0.664874 1.267689 0.036 Uiso 1 1 calc R U . . .
C10_3 C 1.03156(11) -0.65173(9) 1.40291(8) 0.0305(2) Uani 1 1 d . . . . .
H10A_3 H 0.961711 -0.679157 1.415418 0.037 Uiso 1 1 calc R U . . .
H10B_3 H 1.094040 -0.594111 1.458768 0.037 Uiso 1 1 calc R U . . .
C11_3 C 1.06797(11) -0.73716(9) 1.38521(8) 0.0310(2) Uani 1 1 d . . . . .
H11A_3 H 1.138647 -0.710471 1.373669 0.037 Uiso 1 1 calc R U . . .
H11B_3 H 1.005840 -0.795781 1.329904 0.037 Uiso 1 1 calc R U . . .
C12_3 C 1.09183(11) -0.77541(9) 1.46691(8) 0.0320(2) Uani 1 1 d . . . . .
H12A_3 H 1.154701 -0.716167 1.521418 0.038 Uiso 1 1 calc R U . . .
H12B_3 H 1.021557 -0.798953 1.479258 0.038 Uiso 1 1 calc R U . . .
C13_3 C 1.12577(12) -0.86284(10) 1.45536(9) 0.0379(3) Uani 1 1 d . . . . .
H13A_3 H 1.190879 -0.843060 1.436494 0.045 Uiso 1 1 calc R U . . .
H13B_3 H 1.059503 -0.925582 1.406120 0.045 Uiso 1 1 calc R U . . .
C14_3 C 1.16156(15) -0.88784(12) 1.54343(11) 0.0500(4) Uani 1 1 d . . . . .
H14A_3 H 1.098038 -0.905762 1.563200 0.075 Uiso 1 1 calc R U . . .
H14B_3 H 1.230278 -0.827280 1.591297 0.075 Uiso 1 1 calc R U . . .
H14C_3 H 1.179374 -0.946550 1.532363 0.075 Uiso 1 1 calc R U . . .
C2A_3 C 0.7489(2) -0.04643(16) 1.10434(12) 0.0387(4) Uani 0.907(5) 1 d . . P A
1
H2A_3 H 0.760319 0.021031 1.133430 0.046 Uiso 0.907(5) 1 calc R U P A 1
C3A_3 C 0.7736(2) -0.10416(18) 1.15880(13) 0.0368(4) Uani 0.907(5) 1 d . . P A
1
H3A_3 H 0.799864 -0.077331 1.223362 0.044 Uiso 0.907(5) 1 calc R U P A 1
C2B_3 C 0.69108(19) -0.17730(14) 0.97338(10) 0.0347(4) Uani 0.907(5) 1 d . . P
A 1
H2B_3 H 0.660976 -0.203378 0.908458 0.042 Uiso 0.907(5) 1 calc R U P A 1
C3B_3 C 0.71311(17) -0.24075(13) 1.02150(10) 0.0325(4) Uani 0.907(5) 1 d . . P
A 1
H3B_3 H 0.697429 -0.309145 0.990541 0.039 Uiso 0.907(5) 1 calc R U P A 1
C2A'_3 C 0.7070(18) -0.0689(16) 1.0961(14) 0.035(5) Uiso 0.093(5) 1 d . . P A 2
H2A'_3 H 0.684258 -0.019240 1.118539 0.042 Uiso 0.093(5) 1 calc R U P A 2
C3A'_3 C 0.7353(16) -0.1254(16) 1.1505(15) 0.029(5) Uiso 0.093(5) 1 d . . P A 2
H3A'_3 H 0.737784 -0.110566 1.210508 0.035 Uiso 0.093(5) 1 calc R U P A 2
C2B'_3 C 0.7478(19) -0.1438(14) 0.9879(12) 0.037(4) Uiso 0.093(5) 1 d . . P A 2
H2B'_3 H 0.757933 -0.148358 0.932536 0.044 Uiso 0.093(5) 1 calc R U P A 2
C3B'_3 C 0.7741(19) -0.2045(14) 1.0354(11) 0.038(4) Uiso 0.093(5) 1 d . . P A 2
H3B'_3 H 0.802861 -0.249107 1.013351 0.045 Uiso 0.093(5) 1 calc R U P A 2
C6A_3 C 0.85222(10) -0.36495(9) 1.28285(8) 0.0304(2) Uani 1 1 d . . . . .
H6A_3 H 0.828044 -0.317732 1.307747 0.036 Uiso 1 1 calc R U . . .
C7A_3 C 0.89031(11) -0.41981(10) 1.33303(8) 0.0326(3) Uani 1 1 d . . . . .
H7A_3 H 0.891947 -0.410778 1.392700 0.039 Uiso 1 1 calc R U . . .
C6B_3 C 0.88481(10) -0.44822(9) 1.15881(8) 0.0299(2) Uani 1 1 d . . . . .
H6B_3 H 0.882137 -0.457929 1.098804 0.036 Uiso 1 1 calc R U . . .
C7B_3 C 0.92430(10) -0.50340(9) 1.20977(8) 0.0299(2) Uani 1 1 d . . . . .
H7B_3 H 0.949169 -0.550209 1.185218 0.036 Uiso 1 1 calc R U . . .
O1_4 O 0.55463(8) 0.12020(8) 0.63846(7) 0.0432(2) Uani 1 1 d . . . . .
H1_4 H 0.5072(17) 0.1262(15) 0.5827(14) 0.070(6) Uiso 1 1 d . . . . .
O2_4 O 0.63087(8) -0.00093(8) 0.88657(7) 0.0449(2) Uani 1 1 d . . . . .
H2_4 H 0.6612(15) -0.0232(14) 0.9357(12) 0.060(5) Uiso 1 1 d . . . . .
O3_4 O 0.27020(8) -0.24508(7) 0.86915(6) 0.0377(2) Uani 1 1 d . . . . .
H3A_4 H 0.3206(16) -0.2557(14) 0.9179(13) 0.066(5) Uiso 1 1 d . . . . .
O4_4 O 0.27148(8) -0.06835(7) 0.65702(6) 0.0367(2) Uani 1 1 d . . . . .
H4_4 H 0.3233(15) -0.0221(14) 0.6433(12) 0.055(5) Uiso 1 1 d . . . . .
N1_4 N 0.47331(9) 0.05415(8) 0.66255(7) 0.0317(2) Uani 1 1 d . . . . .
C1_4 C 0.45576(10) -0.03405(8) 0.77001(7) 0.0263(2) Uani 1 1 d . . . . .
C2_4 C 0.51398(10) -0.05310(9) 0.84812(8) 0.0296(2) Uani 1 1 d . . . . .
C3_4 C 0.45303(10) -0.12216(9) 0.88280(8) 0.0290(2) Uani 1 1 d . . . . .
H3_4 H 0.493224 -0.133398 0.935946 0.035 Uiso 1 1 calc R U . . .
C4_4 C 0.33298(10) -0.17467(9) 0.83931(8) 0.0277(2) Uani 1 1 d . . . . .
C5_4 C 0.27294(10) -0.15595(9) 0.76327(8) 0.0299(2) Uani 1 1 d . . . . .
H5_4 H 0.190743 -0.191269 0.734452 0.036 Uiso 1 1 calc R U . . .
C6_4 C 0.33396(10) -0.08551(9) 0.73005(7) 0.0270(2) Uani 1 1 d . . . . .
C7_4 C 0.52257(11) 0.03536(9) 0.73382(8) 0.0297(2) Uani 1 1 d . . . . .
H7_4 H 0.604720 0.067720 0.763513 0.036 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 C8_1 1.3569(13) . ?
O1_1 C9_1 1.4378(14) . ?
N1_1 C2A_1 1.3354(16) . ?
N1_1 C2B_1 1.3393(16) . ?
N2_1 N3_1 1.2609(13) . ?
N2_1 C4_1 1.4296(13) . ?
N3_1 C5_1 1.4173(13) . ?
C4_1 C3A_1 1.3883(16) . ?
C4_1 C3B_1 1.3928(16) . ?
C5_1 C6B_1 1.3857(16) . ?
C5_1 C6A_1 1.4034(16) . ?
C8_1 C7B_1 1.3904(16) . ?
C8_1 C7A_1 1.4000(16) . ?
C9_1 C10_1 1.5145(15) . ?
C10_1 C11_1 1.5207(16) . ?
C11_1 C12_1 1.5274(16) . ?
C12_1 C13_1 1.5201(17) . ?
C13_1 C14_1 1.5263(18) . ?
C2A_1 C3A_1 1.3873(16) . ?
C6A_1 C7A_1 1.3734(15) . ?
C2B_1 C3B_1 1.3808(15) . ?
C6B_1 C7B_1 1.3928(15) . ?
O1_2 C8_2 1.3588(13) . ?
O1_2 C9_2 1.4383(13) . ?
N1_2 C2A_2 1.3369(17) . ?
N1_2 C2B_2 1.3400(16) . ?
N2_2 N3_2 1.2583(14) . ?
N2_2 C4_2 1.4304(14) . ?
N3_2 C5_2 1.4185(14) . ?
C4_2 C3A_2 1.3843(16) . ?
C4_2 C3B_2 1.3911(16) . ?
C5_2 C6B_2 1.3912(16) . ?
C5_2 C6A_2 1.4003(16) . ?
C8_2 C7B_2 1.3914(16) . ?
C8_2 C7A_2 1.4000(16) . ?
C9_2 C10_2 1.5127(15) . ?
C10_2 C11_2 1.5198(15) . ?
C11_2 C12_2 1.5260(15) . ?
C12_2 C13_2 1.5239(16) . ?
C13_2 C14_2 1.5225(17) . ?
C2A_2 C3A_2 1.3871(17) . ?
C6A_2 C7A_2 1.3736(15) . ?
C2B_2 C3B_2 1.3810(16) . ?
C6B_2 C7B_2 1.3917(15) . ?
O1_3 C8_3 1.3535(13) . ?
O1_3 C9_3 1.4386(14) . ?
N1_3 C2B'_3 1.284(16) . ?
N1_3 C2A_3 1.330(2) . ?
N1_3 C2A'_3 1.34(2) . ?
N1_3 C2B_3 1.3452(19) . ?
N2_3 N3_3 1.2621(14) . ?
N2_3 C4_3 1.4252(14) . ?
N3_3 C5_3 1.4148(14) . ?
C4_3 C3A'_3 1.35(2) . ?
C4_3 C3A_3 1.381(2) . ?
C4_3 C3B_3 1.3960(18) . ?
C4_3 C3B'_3 1.403(16) . ?
C5_3 C6B_3 1.3924(16) . ?
C5_3 C6A_3 1.4017(16) . ?
C8_3 C7B_3 1.3892(16) . ?
C8_3 C7A_3 1.4022(17) . ?
C9_3 C10_3 1.5149(15) . ?
C10_3 C11_3 1.5231(16) . ?
C11_3 C12_3 1.5295(16) . ?
C12_3 C13_3 1.5175(16) . ?
C13_3 C14_3 1.5254(18) . ?
C2A_3 C3A_3 1.387(2) . ?
C2B_3 C3B_3 1.3805(19) . ?
C2A'_3 C3A'_3 1.38(3) . ?
C2B'_3 C3B'_3 1.36(2) . ?
C6A_3 C7A_3 1.3696(16) . ?
C6B_3 C7B_3 1.3889(16) . ?
O1_4 N1_4 1.3968(13) . ?
O2_4 C2_4 1.3517(15) . ?
O3_4 C4_4 1.3561(14) . ?
O4_4 C6_4 1.3581(13) . ?
N1_4 C7_4 1.2833(15) . ?
C1_4 C6_4 1.4068(16) . ?
C1_4 C2_4 1.4130(15) . ?
C1_4 C7_4 1.4480(16) . ?
C2_4 C3_4 1.3891(16) . ?
C3_4 C4_4 1.3887(17) . ?
C4_4 C5_4 1.3938(15) . ?
C5_4 C6_4 1.3844(16) . ?

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
C8_1 O1_1 C9_1 118.94(9) . . ?
C2A_1 N1_1 C2B_1 117.37(10) . . ?
N3_1 N2_1 C4_1 112.91(9) . . ?
N2_1 N3_1 C5_1 114.40(9) . . ?
C3A_1 C4_1 C3B_1 118.85(10) . . ?
C3A_1 C4_1 N2_1 116.66(10) . . ?
C3B_1 C4_1 N2_1 124.49(10) . . ?
C6B_1 C5_1 C6A_1 119.53(10) . . ?
C6B_1 C5_1 N3_1 116.49(10) . . ?
C6A_1 C5_1 N3_1 123.97(10) . . ?
O1_1 C8_1 C7B_1 125.08(10) . . ?
O1_1 C8_1 C7A_1 114.71(10) . . ?
C7B_1 C8_1 C7A_1 120.21(10) . . ?
O1_1 C9_1 C10_1 106.31(9) . . ?
C9_1 C10_1 C11_1 112.60(10) . . ?
C10_1 C11_1 C12_1 112.38(10) . . ?
C13_1 C12_1 C11_1 113.13(11) . . ?
C12_1 C13_1 C14_1 113.07(12) . . ?
N1_1 C2A_1 C3A_1 123.35(11) . . ?
C2A_1 C3A_1 C4_1 118.46(11) . . ?
C7A_1 C6A_1 C5_1 119.94(11) . . ?
C6A_1 C7A_1 C8_1 120.32(10) . . ?
N1_1 C2B_1 C3B_1 123.80(11) . . ?
C2B_1 C3B_1 C4_1 118.14(11) . . ?
C5_1 C6B_1 C7B_1 120.91(10) . . ?
C8_1 C7B_1 C6B_1 119.09(11) . . ?
C8_2 O1_2 C9_2 119.29(9) . . ?
C2A_2 N1_2 C2B_2 116.76(10) . . ?
N3_2 N2_2 C4_2 113.47(9) . . ?
N2_2 N3_2 C5_2 114.11(9) . . ?
C3A_2 C4_2 C3B_2 118.41(10) . . ?
C3A_2 C4_2 N2_2 116.67(10) . . ?
C3B_2 C4_2 N2_2 124.90(10) . . ?
C6B_2 C5_2 C6A_2 119.35(10) . . ?
C6B_2 C5_2 N3_2 116.86(10) . . ?
C6A_2 C5_2 N3_2 123.79(10) . . ?
O1_2 C8_2 C7B_2 125.27(10) . . ?
O1_2 C8_2 C7A_2 114.41(10) . . ?
C7B_2 C8_2 C7A_2 120.32(10) . . ?
O1_2 C9_2 C10_2 106.02(9) . . ?
C9_2 C10_2 C11_2 113.60(9) . . ?
C10_2 C11_2 C12_2 112.49(10) . . ?
C13_2 C12_2 C11_2 112.74(10) . . ?
C14_2 C13_2 C12_2 113.29(10) . . ?
N1_2 C2A_2 C3A_2 123.69(11) . . ?
C4_2 C3A_2 C2A_2 118.69(11) . . ?
C7A_2 C6A_2 C5_2 119.94(10) . . ?
C6A_2 C7A_2 C8_2 120.44(10) . . ?
N1_2 C2B_2 C3B_2 123.86(11) . . ?
C2B_2 C3B_2 C4_2 118.57(11) . . ?
C5_2 C6B_2 C7B_2 121.19(10) . . ?
C8_2 C7B_2 C6B_2 118.76(10) . . ?
C8_3 O1_3 C9_3 119.50(9) . . ?
C2B'_3 N1_3 C2A'_3 116.4(12) . . ?
C2A_3 N1_3 C2B_3 117.43(12) . . ?
N3_3 N2_3 C4_3 112.46(9) . . ?
N2_3 N3_3 C5_3 114.27(9) . . ?
C3A_3 C4_3 C3B_3 118.91(12) . . ?
C3A'_3 C4_3 C3B'_3 115.8(11) . . ?
C3A'_3 C4_3 N2_3 117.7(9) . . ?
C3A_3 C4_3 N2_3 117.10(12) . . ?
C3B_3 C4_3 N2_3 123.98(11) . . ?
C3B'_3 C4_3 N2_3 125.1(7) . . ?
C6B_3 C5_3 C6A_3 119.66(10) . . ?
C6B_3 C5_3 N3_3 116.13(10) . . ?
C6A_3 C5_3 N3_3 124.20(11) . . ?
O1_3 C8_3 C7B_3 125.35(11) . . ?
O1_3 C8_3 C7A_3 114.49(10) . . ?
C7B_3 C8_3 C7A_3 120.16(10) . . ?
O1_3 C9_3 C10_3 104.99(9) . . ?
C9_3 C10_3 C11_3 115.17(10) . . ?
C10_3 C11_3 C12_3 111.06(10) . . ?
C13_3 C12_3 C11_3 115.37(10) . . ?
C12_3 C13_3 C14_3 112.03(11) . . ?
N1_3 C2A_3 C3A_3 123.52(16) . . ?
C4_3 C3A_3 C2A_3 118.44(16) . . ?
N1_3 C2B_3 C3B_3 123.42(13) . . ?
C2B_3 C3B_3 C4_3 118.12(13) . . ?
N1_3 C2A'_3 C3A'_3 123.7(18) . . ?
C4_3 C3A'_3 C2A'_3 118.9(18) . . ?
N1_3 C2B'_3 C3B'_3 123.8(14) . . ?
C2B'_3 C3B'_3 C4_3 120.3(13) . . ?
C7A_3 C6A_3 C5_3 119.66(11) . . ?
C6A_3 C7A_3 C8_3 120.62(11) . . ?
C7B_3 C6B_3 C5_3 120.83(11) . . ?
C6B_3 C7B_3 C8_3 119.06(11) . . ?
C7_4 N1_4 O1_4 111.44(10) . . ?
C6_4 C1_4 C2_4 117.65(10) . . ?
C6_4 C1_4 C7_4 122.94(10) . . ?
C2_4 C1_4 C7_4 119.40(10) . . ?
O2_4 C2_4 C3_4 122.33(10) . . ?
O2_4 C2_4 C1_4 116.58(10) . . ?
C3_4 C2_4 C1_4 121.09(11) . . ?
C4_4 C3_4 C2_4 119.60(10) . . ?
O3_4 C4_4 C3_4 121.59(10) . . ?
O3_4 C4_4 C5_4 117.76(11) . . ?
C3_4 C4_4 C5_4 120.65(10) . . ?
C6_4 C5_4 C4_4 119.52(11) . . ?
O4_4 C6_4 C5_4 117.30(10) . . ?
O4_4 C6_4 C1_4 121.29(10) . . ?
C5_4 C6_4 C1_4 121.42(10) . . ?
N1_4 C7_4 C1_4 121.50(11) . . ?

_refine_diff_density_max         0.230
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.045

