# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_CU-4427
_database_code_depnum_ccdc_archive 'CCDC 2115794'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H48 Li N4'
_chemical_formula_sum            'C46 H48 Li N4'
_chemical_formula_weight         663.82

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'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

_cell_length_a                   19.7085(8)
_cell_length_b                   12.4030(6)
_cell_length_c                   32.0285(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7829.2(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5406
_cell_measurement_theta_min      2.7330
_cell_measurement_theta_max      64.1690

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_F_000             2840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.497
_shelx_estimated_absorpt_T_min   0.811
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a. Empirical absorption correction using spherical
harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus tube'
_diffrn_measurement_device_type  'Rigaku OD SuperNova (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31124
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.759
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_full        66.600
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.962
_reflns_number_total             13320
_reflns_number_gt                10118
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.887
_reflns_Friedel_fraction_max     0.923
_reflns_Friedel_fraction_full    0.923

_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       'CrysAlisPro 1.171.40.67a'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a'
_computing_structure_solution    'SHELXT 2018/2'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0487P)²+13.8545P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL 2018/3'
_refine_ls_extinction_coef       0.00119(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 3260 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         13320
_refine_ls_number_parameters     1058
_refine_ls_number_restraints     194
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0883
_refine_ls_wR_factor_ref         0.2116
_refine_ls_wR_factor_gt          0.1957
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.061
_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
Li1 Li 0.6975(7) 0.3916(11) 0.5849(5) 0.055(3) Uani 1 1 d . . . . .
Li2 Li 0.5805(7) 1.0111(10) 0.3461(4) 0.044(3) Uani 1 1 d . . . . .
N1 N 0.7601(3) 0.2646(6) 0.5673(2) 0.0510(17) Uani 1 1 d . . . . .
N2 N 0.7806(3) 0.4559(5) 0.6122(2) 0.0555(18) Uani 1 1 d . . . . .
N3 N 0.6310(3) 0.3414(5) 0.6303(2) 0.0506(16) Uani 1 1 d . . . . .
N4 N 0.4686(4) 0.0673(5) 0.7977(2) 0.0497(16) Uani 1 1 d . . . . .
N5 N 0.6331(12) 0.492(3) 0.5452(6) 0.060(9) Uani 0.46(2) 1 d D U P A 1
N5* N 0.6451(10) 0.494(2) 0.5495(5) 0.046(6) Uani 0.54(2) 1 d D U P A 2
N6 N 0.5769(3) 0.8898(5) 0.3922(2) 0.0509(17) Uani 1 1 d . . . . .
N7 N 0.5769(3) 1.1729(5) 0.36388(19) 0.0446(15) Uani 1 1 d . . . . .
N8 N 0.6738(3) 1.0448(5) 0.32539(18) 0.0420(14) Uani 1 1 d . . . . .
C1 C 0.8161(4) 0.2800(7) 0.5897(2) 0.0466(19) Uani 1 1 d . . . . .
C2 C 0.8283(4) 0.3784(6) 0.6127(2) 0.0460(18) Uani 1 1 d . . . . .
C3 C 0.8968(4) 0.3732(7) 0.6302(2) 0.050(2) Uani 1 1 d . . . . .
C4 C 0.9369(4) 0.4400(7) 0.6545(3) 0.050(2) Uani 1 1 d . . . . .
H4A H 0.920655 0.508391 0.663317 0.061 Uiso 1 1 calc R U . . .
C5 C 1.0020(4) 0.4051(8) 0.6660(3) 0.056(2) Uani 1 1 d . . . . .
H5A H 1.029312 0.452225 0.682215 0.067 Uiso 1 1 calc R U . . .
C6 C 1.0282(4) 0.3070(8) 0.6550(3) 0.057(2) Uani 1 1 d . . . . .
H6A H 1.072274 0.286364 0.663998 0.069 Uiso 1 1 calc R U . . .
C7 C 0.9888(4) 0.2370(7) 0.6301(2) 0.050(2) Uani 1 1 d . . . . .
C8 C 1.0071(4) 0.1302(8) 0.6159(3) 0.061(2) Uani 1 1 d . . . . .
H8A H 1.049752 0.100050 0.623206 0.073 Uiso 1 1 calc R U . . .
C9 C 0.9631(5) 0.0738(8) 0.5922(3) 0.065(2) Uani 1 1 d . . . . .
H9A H 0.976719 0.004892 0.582297 0.078 Uiso 1 1 calc R U . . .
C10 C 0.8983(5) 0.1113(9) 0.5812(3) 0.063(2) Uani 1 1 d . . . . .
H10A H 0.869014 0.067703 0.564779 0.075 Uiso 1 1 calc R U . . .
C11 C 0.8777(4) 0.2103(7) 0.5943(2) 0.0481(19) Uani 1 1 d . . . . .
C12 C 0.9241(4) 0.2704(7) 0.6189(2) 0.049(2) Uani 1 1 d . . . . .
C13 C 0.7610(4) 0.1765(8) 0.5394(3) 0.056(2) Uani 1 1 d . . . . .
C14 C 0.7323(4) 0.0781(8) 0.5507(3) 0.057(2) Uani 1 1 d . . . . .
C15 C 0.7398(5) -0.0104(9) 0.5232(3) 0.066(2) Uani 1 1 d . . . . .
H15A H 0.721942 -0.078524 0.531282 0.080 Uiso 1 1 calc R U . . .
C16 C 0.7724(5) -0.0011(11) 0.4848(3) 0.081(3) Uani 1 1 d . . . . .
H16A H 0.777149 -0.061615 0.466804 0.097 Uiso 1 1 calc R U . . .
C17 C 0.7977(5) 0.0988(11) 0.4735(3) 0.080(3) Uani 1 1 d . . . . .
H17A H 0.818090 0.107711 0.446874 0.096 Uiso 1 1 calc R U . . .
C18 C 0.7939(4) 0.1861(9) 0.5004(3) 0.062(3) Uani 1 1 d . . . . .
C19 C 0.6945(4) 0.0641(7) 0.5913(2) 0.051(2) Uani 1 1 d . . . . .
H19A H 0.714001 0.116532 0.611801 0.061 Uiso 1 1 calc R U . . .
C20 C 0.6992(5) -0.0481(7) 0.6108(3) 0.065(2) Uani 1 1 d . . . . .
H20A H 0.746939 -0.069951 0.612482 0.097 Uiso 1 1 calc R U . . .
H20B H 0.674204 -0.099661 0.593481 0.097 Uiso 1 1 calc R U . . .
H20C H 0.679605 -0.046545 0.638896 0.097 Uiso 1 1 calc R U . . .
C21 C 0.6204(4) 0.0950(8) 0.5843(3) 0.063(2) Uani 1 1 d . . . . .
H21A H 0.618104 0.166302 0.571183 0.095 Uiso 1 1 calc R U . . .
H21B H 0.596616 0.096809 0.611152 0.095 Uiso 1 1 calc R U . . .
H21C H 0.598851 0.041670 0.565999 0.095 Uiso 1 1 calc R U . . .
C22 C 0.8249(4) 0.2941(10) 0.4870(3) 0.075(3) Uani 1 1 d D . . . .
H22A H 0.844808 0.331630 0.511782 0.090 Uiso 0.44(3) 1 calc R U P B 1
H22B H 0.809246 0.347174 0.508438 0.090 Uiso 0.56(3) 1 calc R U P B 2
C23 C 0.8810(15) 0.270(3) 0.4550(10) 0.120(14) Uani 0.44(3) 1 d D U P B 1
H23A H 0.907717 0.335226 0.449984 0.179 Uiso 0.44(3) 1 calc R U P B 1
H23B H 0.860359 0.245922 0.428738 0.179 Uiso 0.44(3) 1 calc R U P B 1
H23C H 0.910639 0.212952 0.465837 0.179 Uiso 0.44(3) 1 calc R U P B 1
C24 C 0.7683(12) 0.363(2) 0.4683(10) 0.089(10) Uani 0.44(3) 1 d D U P B 1
H24A H 0.787093 0.431455 0.458613 0.133 Uiso 0.44(3) 1 calc R U P B 1
H24B H 0.733638 0.376301 0.489572 0.133 Uiso 0.44(3) 1 calc R U P B 1
H24C H 0.747882 0.324348 0.444683 0.133 Uiso 0.44(3) 1 calc R U P B 1
C23* C 0.9025(6) 0.299(2) 0.4887(8) 0.091(8) Uani 0.56(3) 1 d D U P B 2
H23D H 0.917657 0.372180 0.481816 0.136 Uiso 0.56(3) 1 calc R U P B 2
H23E H 0.921535 0.247977 0.468492 0.136 Uiso 0.56(3) 1 calc R U P B 2
H23F H 0.917943 0.280134 0.516831 0.136 Uiso 0.56(3) 1 calc R U P B 2
C24* C 0.7983(11) 0.338(2) 0.4453(6) 0.081(7) Uani 0.56(3) 1 d D U P B 2
H24D H 0.811329 0.414038 0.442456 0.122 Uiso 0.56(3) 1 calc R U P B 2
H24E H 0.748790 0.331923 0.444570 0.122 Uiso 0.56(3) 1 calc R U P B 2
H24F H 0.817942 0.296485 0.422264 0.122 Uiso 0.56(3) 1 calc R U P B 2
C25 C 0.8016(4) 0.5615(7) 0.6263(3) 0.057(2) Uani 1 1 d . . . . .
C26 C 0.8301(5) 0.6327(8) 0.5957(4) 0.070(3) Uani 1 1 d . . . . .
C27 C 0.8496(6) 0.7363(9) 0.6087(5) 0.093(4) Uani 1 1 d . . . . .
H27A H 0.869437 0.784508 0.589094 0.111 Uiso 1 1 calc R U . . .
C28 C 0.8404(6) 0.7688(10) 0.6494(5) 0.087(4) Uani 1 1 d . . . . .
H28A H 0.854799 0.838717 0.657667 0.104 Uiso 1 1 calc R U . . .
C29 C 0.8105(5) 0.7016(9) 0.6785(4) 0.078(3) Uani 1 1 d . . . . .
H29A H 0.802864 0.726337 0.706207 0.094 Uiso 1 1 calc R U . . .
C30 C 0.7915(4) 0.5975(8) 0.6672(3) 0.063(2) Uani 1 1 d . . . . .
C31 C 0.8400(6) 0.5956(10) 0.5513(4) 0.083(3) Uani 1 1 d . . . . .
H31A H 0.814001 0.526928 0.547988 0.100 Uiso 1 1 calc R U . . .
C32 C 0.9157(6) 0.5699(12) 0.5408(4) 0.109(5) Uani 1 1 d . . . . .
H32A H 0.930148 0.505846 0.556391 0.164 Uiso 1 1 calc R U . . .
H32B H 0.944241 0.631337 0.548657 0.164 Uiso 1 1 calc R U . . .
H32C H 0.920293 0.556235 0.510794 0.164 Uiso 1 1 calc R U . . .
C33 C 0.8128(6) 0.6744(10) 0.5185(4) 0.098(4) Uani 1 1 d . . . . .
H33A H 0.763256 0.669212 0.517354 0.147 Uiso 1 1 calc R U . . .
H33B H 0.831921 0.656392 0.491150 0.147 Uiso 1 1 calc R U . . .
H33C H 0.825927 0.748076 0.526113 0.147 Uiso 1 1 calc R U . . .
C34 C 0.7595(5) 0.5216(9) 0.6990(3) 0.071(3) Uani 1 1 d . . . . .
H34A H 0.762404 0.446213 0.688080 0.085 Uiso 1 1 calc R U . . .
C35 C 0.7957(7) 0.5269(12) 0.7413(4) 0.107(4) Uani 1 1 d . . . . .
H35A H 0.844932 0.524658 0.736902 0.160 Uiso 1 1 calc R U . . .
H35B H 0.781932 0.465227 0.758444 0.160 Uiso 1 1 calc R U . . .
H35C H 0.783526 0.594012 0.755544 0.160 Uiso 1 1 calc R U . . .
C36 C 0.6851(5) 0.5508(10) 0.7049(4) 0.090(4) Uani 1 1 d . . . . .
H36A H 0.662773 0.554653 0.677562 0.136 Uiso 1 1 calc R U . . .
H36B H 0.681679 0.620852 0.718842 0.136 Uiso 1 1 calc R U . . .
H36C H 0.662901 0.495584 0.721984 0.136 Uiso 1 1 calc R U . . .
C37 C 0.5634(4) 0.3416(7) 0.6329(2) 0.051(2) Uani 1 1 d . . . . .
H37A H 0.538573 0.379383 0.612101 0.061 Uiso 1 1 calc R U . . .
C38 C 0.5272(4) 0.2898(7) 0.6643(3) 0.0504(19) Uani 1 1 d . . . . .
H38A H 0.479016 0.291964 0.664486 0.060 Uiso 1 1 calc R U . . .
C39 C 0.5622(4) 0.2346(6) 0.6954(2) 0.0415(17) Uani 1 1 d . . . . .
C40 C 0.6332(4) 0.2349(7) 0.6931(2) 0.0475(19) Uani 1 1 d . . . . .
H40A H 0.659444 0.198698 0.713648 0.057 Uiso 1 1 calc R U . . .
C41 C 0.6645(4) 0.2886(7) 0.6605(3) 0.053(2) Uani 1 1 d . . . . .
H41A H 0.712676 0.287947 0.659364 0.064 Uiso 1 1 calc R U . . .
C42 C 0.5258(4) 0.0327(7) 0.7796(3) 0.053(2) Uani 1 1 d . . . . .
H42A H 0.546232 -0.030761 0.790415 0.063 Uiso 1 1 calc R U . . .
C43 C 0.5569(4) 0.0830(6) 0.7465(3) 0.0472(19) Uani 1 1 d . . . . .
H43A H 0.597613 0.054478 0.735068 0.057 Uiso 1 1 calc R U . . .
C44 C 0.5283(4) 0.1757(6) 0.7299(2) 0.0428(17) Uani 1 1 d . . . . .
C45 C 0.4689(4) 0.2120(7) 0.7473(2) 0.0472(19) Uani 1 1 d . . . . .
H45A H 0.447125 0.274479 0.736468 0.057 Uiso 1 1 calc R U . . .
C46 C 0.4408(4) 0.1565(6) 0.7808(2) 0.0491(19) Uani 1 1 d . . . . .
H46A H 0.399739 0.182891 0.792511 0.059 Uiso 1 1 calc R U . . .
C47 C 0.6416(12) 0.595(3) 0.5552(11) 0.065(8) Uani 0.46(2) 1 d D U P A 1
H47A H 0.661107 0.612955 0.581463 0.077 Uiso 0.46(2) 1 calc R U P A 1
C48 C 0.6227(11) 0.678(2) 0.5282(6) 0.044(6) Uani 0.46(2) 1 d D U P A 1
H48A H 0.628653 0.751129 0.535884 0.053 Uiso 0.46(2) 1 calc R U P A 1
C49 C 0.5949(12) 0.6503(12) 0.4896(5) 0.051(10) Uani 0.46(2) 1 d D U P A 1
C50 C 0.5854(11) 0.5420(11) 0.4803(5) 0.048(5) Uani 0.46(2) 1 d D U P A 1
H50A H 0.565012 0.521405 0.454598 0.058 Uiso 0.46(2) 1 calc R U P A 1
C51 C 0.6060(11) 0.4639(15) 0.5087(5) 0.048(5) Uani 0.46(2) 1 d D U P A 1
H51A H 0.600600 0.389759 0.502057 0.058 Uiso 0.46(2) 1 calc R U P A 1
C47* C 0.6201(10) 0.5913(19) 0.5579(9) 0.058(6) Uani 0.54(2) 1 d D U P A 2
H47B H 0.615054 0.608078 0.586720 0.070 Uiso 0.54(2) 1 calc R U P A 2
C48* C 0.6004(11) 0.672(2) 0.5302(5) 0.051(6) Uani 0.54(2) 1 d D U P A 2
H48B H 0.582628 0.738512 0.539793 0.062 Uiso 0.54(2) 1 calc R U P A 2
C49* C 0.6079(11) 0.6500(10) 0.4878(4) 0.037(6) Uani 0.54(2) 1 d D U P A 2
C50* C 0.6330(10) 0.5491(10) 0.4769(4) 0.051(5) Uani 0.54(2) 1 d D U P A 2
H50B H 0.638736 0.529715 0.448438 0.061 Uiso 0.54(2) 1 calc R U P A 2
C51* C 0.6494(10) 0.4775(11) 0.5086(4) 0.048(4) Uani 0.54(2) 1 d D U P A 2
H51B H 0.665600 0.408738 0.500095 0.058 Uiso 0.54(2) 1 calc R U P A 2
C52 C 0.5426(5) 0.7964(7) 0.3913(3) 0.059(2) Uani 1 1 d . . . . .
H52A H 0.512393 0.783885 0.368706 0.070 Uiso 1 1 calc R U . . .
C53 C 0.5489(5) 0.7175(7) 0.4215(2) 0.058(2) Uani 1 1 d . . . . .
H53A H 0.524685 0.651634 0.418760 0.070 Uiso 1 1 calc R U . . .
C54 C 0.5899(5) 0.7343(7) 0.4552(2) 0.050(2) Uani 1 1 d D . . . .
C55 C 0.6252(5) 0.8286(7) 0.4566(3) 0.058(2) Uani 1 1 d . . . . .
H55A H 0.655099 0.843279 0.479124 0.070 Uiso 1 1 calc R U . . .
C56 C 0.6171(5) 0.9027(7) 0.4249(3) 0.058(2) Uani 1 1 d . . . . .
H56A H 0.642310 0.967864 0.426590 0.069 Uiso 1 1 calc R U . . .
C57 C 0.6377(4) 1.2119(6) 0.3562(2) 0.0452(18) Uani 1 1 d . . . . .
C58 C 0.6883(4) 1.1447(6) 0.3359(2) 0.0410(17) Uani 1 1 d . . . . .
C59 C 0.7497(4) 1.2096(7) 0.3300(3) 0.0495(19) Uani 1 1 d . . . . .
C60 C 0.8126(5) 1.1934(7) 0.3125(3) 0.058(2) Uani 1 1 d . . . . .
H60A H 0.824767 1.125132 0.301321 0.070 Uiso 1 1 calc R U . . .
C61 C 0.8586(5) 1.2809(9) 0.3116(4) 0.084(4) Uani 1 1 d . . . . .
H61A H 0.902544 1.268918 0.300302 0.101 Uiso 1 1 calc R U . . .
C62 C 0.8436(6) 1.3796(10) 0.3258(4) 0.098(4) Uani 1 1 d . . . . .
H62A H 0.876159 1.435847 0.323772 0.118 Uiso 1 1 calc R U . . .
C63 C 0.7800(5) 1.4000(9) 0.3435(4) 0.082(3) Uani 1 1 d . . . . .
C64 C 0.7561(7) 1.4985(10) 0.3602(5) 0.107(4) Uani 1 1 d . U . . .
H64A H 0.784329 1.560483 0.359105 0.129 Uiso 1 1 calc R U . . .
C65 C 0.6940(7) 1.5062(10) 0.3777(5) 0.105(4) Uani 1 1 d . U . . .
H65A H 0.680275 1.572649 0.389793 0.126 Uiso 1 1 calc R U . . .
C66 C 0.6484(5) 1.4164(9) 0.3785(4) 0.089(4) Uani 1 1 d . . . . .
H66A H 0.604271 1.424090 0.389971 0.107 Uiso 1 1 calc R U . . .
C67 C 0.6690(4) 1.3190(7) 0.3624(3) 0.056(2) Uani 1 1 d . . . . .
C68 C 0.7350(4) 1.3151(7) 0.3449(3) 0.057(2) Uani 1 1 d . . . . .
C69 C 0.5263(4) 1.2443(7) 0.3794(3) 0.050(2) Uani 1 1 d . . . . .
C70 C 0.5006(4) 1.2310(8) 0.4188(3) 0.060(2) Uani 1 1 d . . . . .
C71 C 0.4513(5) 1.2994(10) 0.4340(4) 0.085(3) Uani 1 1 d . . . . .
H71A H 0.434005 1.288417 0.461310 0.102 Uiso 1 1 calc R U . . .
C72 C 0.4269(7) 1.3825(12) 0.4105(5) 0.110(5) Uani 1 1 d . . . . .
H72A H 0.394596 1.431281 0.421853 0.132 Uiso 1 1 calc R U . . .
C73 C 0.4496(6) 1.3947(10) 0.3704(5) 0.101(4) Uani 1 1 d . . . . .
H73A H 0.430199 1.449551 0.353423 0.121 Uiso 1 1 calc R U . . .
C74 C 0.5011(5) 1.3283(8) 0.3532(3) 0.066(2) Uani 1 1 d . . . . .
C75 C 0.5291(5) 1.1409(8) 0.4466(3) 0.062(2) Uani 1 1 d . . . . .
H75A H 0.541204 1.079333 0.427842 0.075 Uiso 1 1 calc R U . . .
C76 C 0.5949(6) 1.1790(13) 0.4676(4) 0.102(4) Uani 1 1 d . . . . .
H76A H 0.616874 1.117671 0.481424 0.153 Uiso 1 1 calc R U . . .
H76B H 0.584224 1.234414 0.488435 0.153 Uiso 1 1 calc R U . . .
H76C H 0.625501 1.209034 0.446544 0.153 Uiso 1 1 calc R U . . .
C77 C 0.4794(6) 1.0982(11) 0.4790(3) 0.092(4) Uani 1 1 d . . . . .
H77A H 0.495015 1.027812 0.489034 0.139 Uiso 1 1 calc R U . . .
H77B H 0.434424 1.090447 0.466271 0.139 Uiso 1 1 calc R U . . .
H77C H 0.476833 1.148725 0.502413 0.139 Uiso 1 1 calc R U . . .
C78 C 0.5235(5) 1.3433(7) 0.3084(3) 0.074(3) Uani 1 1 d D . . . .
H78A H 0.567757 1.305854 0.303633 0.089 Uiso 0.51(6) 1 calc R U P C 1
H78B H 0.572379 1.321792 0.309322 0.089 Uiso 0.49(6) 1 calc R U P C 2
C79 C 0.5317(14) 1.4650(10) 0.3018(12) 0.080(9) Uani 0.51(6) 1 d D U P C 1
H79A H 0.561023 1.494671 0.323722 0.120 Uiso 0.51(6) 1 calc R U P C 1
H79B H 0.487111 1.499814 0.303129 0.120 Uiso 0.51(6) 1 calc R U P C 1
H79C H 0.552224 1.478363 0.274454 0.120 Uiso 0.51(6) 1 calc R U P C 1
C80 C 0.4687(12) 1.295(2) 0.2801(5) 0.060(8) Uani 0.51(6) 1 d D U P C 1
H80A H 0.458575 1.221304 0.289127 0.089 Uiso 0.51(6) 1 calc R U P C 1
H80B H 0.484879 1.294237 0.251220 0.089 Uiso 0.51(6) 1 calc R U P C 1
H80C H 0.427410 1.339007 0.281968 0.089 Uiso 0.51(6) 1 calc R U P C 1
C79* C 0.5256(19) 1.452(2) 0.2855(14) 0.101(11) Uani 0.49(6) 1 d D U P C 2
H79D H 0.551558 1.444266 0.259596 0.151 Uiso 0.49(6) 1 calc R U P C 2
H79E H 0.547235 1.506066 0.303376 0.151 Uiso 0.49(6) 1 calc R U P C 2
H79F H 0.479200 1.474916 0.278914 0.151 Uiso 0.49(6) 1 calc R U P C 2
C80* C 0.492(3) 1.257(3) 0.2796(8) 0.104(12) Uani 0.49(6) 1 d D U P C 2
H80D H 0.505972 1.185494 0.288875 0.157 Uiso 0.49(6) 1 calc R U P C 2
H80E H 0.507433 1.269264 0.250883 0.157 Uiso 0.49(6) 1 calc R U P C 2
H80F H 0.442373 1.262869 0.280677 0.157 Uiso 0.49(6) 1 calc R U P C 2
C81 C 0.7172(4) 0.9953(6) 0.2960(3) 0.0447(17) Uani 1 1 d . . . . .
C82 C 0.7064(4) 1.0165(7) 0.2524(2) 0.0490(19) Uani 1 1 d . . . . .
C83 C 0.7479(5) 0.9637(10) 0.2240(3) 0.075(3) Uani 1 1 d . . . . .
H83A H 0.742469 0.978004 0.195062 0.090 Uiso 1 1 calc R U . . .
C84 C 0.7965(5) 0.8916(9) 0.2365(4) 0.076(3) Uani 1 1 d . . . . .
H84A H 0.823918 0.856632 0.216232 0.091 Uiso 1 1 calc R U . . .
C85 C 0.8062(5) 0.8691(7) 0.2790(4) 0.068(3) Uani 1 1 d . . . . .
H85A H 0.839548 0.818088 0.287363 0.081 Uiso 1 1 calc R U . . .
C86 C 0.7670(4) 0.9215(7) 0.3089(3) 0.053(2) Uani 1 1 d . . . . .
C87 C 0.6512(4) 1.0931(8) 0.2379(3) 0.055(2) Uani 1 1 d . . . . .
H87A H 0.620277 1.105799 0.262155 0.066 Uiso 1 1 calc R U . . .
C88 C 0.6083(5) 1.0508(9) 0.2026(3) 0.074(3) Uani 1 1 d . . . . .
H88A H 0.595006 0.976183 0.208495 0.111 Uiso 1 1 calc R U . . .
H88B H 0.634446 1.053079 0.176545 0.111 Uiso 1 1 calc R U . . .
H88C H 0.567579 1.095463 0.199656 0.111 Uiso 1 1 calc R U . . .
C89 C 0.6798(5) 1.2035(9) 0.2246(3) 0.075(3) Uani 1 1 d . . . . .
H89A H 0.642189 1.252346 0.217972 0.113 Uiso 1 1 calc R U . . .
H89B H 0.708645 1.194554 0.199987 0.113 Uiso 1 1 calc R U . . .
H89C H 0.706597 1.233934 0.247552 0.113 Uiso 1 1 calc R U . . .
C90 C 0.7794(4) 0.8988(7) 0.3547(3) 0.072(3) Uani 1 1 d D . . . .
H90A H 0.746193 0.945087 0.370033 0.086 Uiso 0.68(10) 1 calc R U P D 1
H90B H 0.755413 0.954711 0.371635 0.086 Uiso 0.32(10) 1 calc R U P D 2
C91 C 0.765(3) 0.7836(14) 0.3693(14) 0.128(12) Uani 0.68(10) 1 d D U P D 1
H91A H 0.805670 0.739248 0.365354 0.193 Uiso 0.68(10) 1 calc R U P D 1
H91B H 0.727515 0.753337 0.352944 0.193 Uiso 0.68(10) 1 calc R U P D 1
H91C H 0.752635 0.784360 0.398915 0.193 Uiso 0.68(10) 1 calc R U P D 1
C92 C 0.8496(10) 0.937(4) 0.3689(11) 0.084(8) Uani 0.68(10) 1 d D U P D 1
H92A H 0.859104 1.008184 0.356831 0.126 Uiso 0.68(10) 1 calc R U P D 1
H92B H 0.884138 0.885657 0.359649 0.126 Uiso 0.68(10) 1 calc R U P D 1
H92C H 0.850467 0.942331 0.399469 0.126 Uiso 0.68(10) 1 calc R U P D 1
C91* C 0.745(3) 0.789(2) 0.362(2) 0.074(17) Uani 0.32(10) 1 d D U P D 2
H91D H 0.696667 0.794895 0.355351 0.111 Uiso 0.32(10) 1 calc R U P D 2
H91E H 0.750427 0.768583 0.391385 0.111 Uiso 0.32(10) 1 calc R U P D 2
H91F H 0.766178 0.734803 0.344146 0.111 Uiso 0.32(10) 1 calc R U P D 2
C92* C 0.8541(11) 0.895(6) 0.368(2) 0.069(14) Uani 0.32(10) 1 d D U P D 2
H92D H 0.875036 0.965637 0.363215 0.103 Uiso 0.32(10) 1 calc R U P D 2
H92E H 0.878023 0.840152 0.351733 0.103 Uiso 0.32(10) 1 calc R U P D 2
H92F H 0.856903 0.877104 0.397808 0.103 Uiso 0.32(10) 1 calc R U P D 2


_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
Li1 N5* 1.99(3) . ?
Li1 N2 2.022(16) . ?
Li1 N3 2.054(16) . ?
Li1 N1 2.078(17) . ?
Li1 N5 2.19(4) . ?
Li1 C1 2.720(16) . ?
Li1 C2 2.732(17) . ?
Li2 N8 1.999(14) . ?
Li2 N4 2.072(14) 2_664 ?
Li2 N7 2.086(14) . ?
Li2 N6 2.109(14) . ?
Li2 C58 2.713(15) . ?
Li2 C57 2.752(15) . ?
N1 C1 1.329(10) . ?
N1 C13 1.413(11) . ?
N2 C2 1.344(10) . ?
N2 C25 1.445(11) . ?
N3 C37 1.335(10) . ?
N3 C41 1.341(10) . ?
N4 C42 1.337(11) . ?
N4 C46 1.347(10) . ?
N5 C47 1.331(11) . ?
N5 C51 1.331(11) . ?
N5* C51* 1.329(11) . ?
N5* C47* 1.331(11) . ?
N6 C56 1.321(11) . ?
N6 C52 1.341(11) . ?
N7 C57 1.315(10) . ?
N7 C69 1.425(10) . ?
N8 C58 1.315(9) . ?
N8 C81 1.414(10) . ?
C1 C2 1.445(12) . ?
C1 C11 1.499(11) . ?
C2 C3 1.463(11) . ?
C3 C4 1.385(11) . ?
C3 C12 1.432(12) . ?
C4 C5 1.401(12) . ?
C4 H4A 0.9500 . ?
C5 C6 1.368(13) . ?
C5 H5A 0.9500 . ?
C6 C7 1.412(12) . ?
C6 H6A 0.9500 . ?
C7 C12 1.388(11) . ?
C7 C8 1.446(12) . ?
C8 C9 1.349(13) . ?
C8 H8A 0.9500 . ?
C9 C10 1.403(12) . ?
C9 H9A 0.9500 . ?
C10 C11 1.359(13) . ?
C10 H10A 0.9500 . ?
C11 C12 1.418(11) . ?
C13 C14 1.392(13) . ?
C13 C18 1.413(11) . ?
C14 C15 1.415(13) . ?
C14 C19 1.509(11) . ?
C15 C16 1.395(13) . ?
C15 H15A 0.9500 . ?
C16 C17 1.383(17) . ?
C16 H16A 0.9500 . ?
C17 C18 1.386(14) . ?
C17 H17A 0.9500 . ?
C18 C22 1.534(14) . ?
C19 C21 1.527(11) . ?
C19 C20 1.527(12) . ?
C19 H19A 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.525(9) . ?
C22 C23* 1.531(9) . ?
C22 C24* 1.535(9) . ?
C22 C23 1.537(9) . ?
C22 H22A 1.0000 . ?
C22 H22B 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23* H23D 0.9800 . ?
C23* H23E 0.9800 . ?
C23* H23F 0.9800 . ?
C24* H24D 0.9800 . ?
C24* H24E 0.9800 . ?
C24* H24F 0.9800 . ?
C25 C30 1.399(14) . ?
C25 C26 1.432(13) . ?
C26 C27 1.403(15) . ?
C26 C31 1.509(16) . ?
C27 C28 1.379(17) . ?
C27 H27A 0.9500 . ?
C28 C29 1.383(17) . ?
C28 H28A 0.9500 . ?
C29 C30 1.392(14) . ?
C29 H29A 0.9500 . ?
C30 C34 1.523(14) . ?
C31 C33 1.530(15) . ?
C31 C32 1.563(16) . ?
C31 H31A 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.522(14) . ?
C34 C35 1.533(14) . ?
C34 H34A 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.390(11) . ?
C37 H37A 0.9500 . ?
C38 C39 1.392(11) . ?
C38 H38A 0.9500 . ?
C39 C40 1.400(10) . ?
C39 C44 1.484(10) . ?
C40 C41 1.385(11) . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9500 . ?
C42 C43 1.376(11) . ?
C42 H42A 0.9500 . ?
C43 C44 1.386(11) . ?
C43 H43A 0.9500 . ?
C44 C45 1.372(11) . ?
C45 C46 1.392(11) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C47 C48 1.391(9) . ?
C47 H47A 0.9500 . ?
C48 C49 1.394(9) . ?
C48 H48A 0.9500 . ?
C49 C50 1.390(9) . ?
C49 C54 1.520(12) . ?
C50 C51 1.390(9) . ?
C50 H50A 0.9500 . ?
C51 H51A 0.9500 . ?
C47* C48* 1.390(9) . ?
C47* H47B 0.9500 . ?
C48* C49* 1.394(8) . ?
C48* H48B 0.9500 . ?
C49* C50* 1.389(9) . ?
C49* C54 1.519(12) . ?
C50* C51* 1.388(9) . ?
C50* H50B 0.9500 . ?
C51* H51B 0.9500 . ?
C52 C53 1.380(11) . ?
C52 H52A 0.9500 . ?
C53 C54 1.367(12) . ?
C53 H53A 0.9500 . ?
C54 C55 1.361(12) . ?
C55 C56 1.379(11) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C57 C58 1.453(10) . ?
C57 C67 1.478(11) . ?
C58 C59 1.466(11) . ?
C59 C60 1.375(12) . ?
C59 C68 1.423(11) . ?
C60 C61 1.415(12) . ?
C60 H60A 0.9500 . ?
C61 C62 1.339(14) . ?
C61 H61A 0.9500 . ?
C62 C63 1.399(15) . ?
C62 H62A 0.9500 . ?
C63 C68 1.378(13) . ?
C63 C64 1.414(15) . ?
C64 C65 1.349(17) . ?
C64 H64A 0.9500 . ?
C65 C66 1.431(15) . ?
C65 H65A 0.9500 . ?
C66 C67 1.374(12) . ?
C66 H66A 0.9500 . ?
C67 C68 1.417(12) . ?
C69 C70 1.368(12) . ?
C69 C74 1.427(12) . ?
C70 C71 1.378(13) . ?
C70 C75 1.534(13) . ?
C71 C72 1.363(17) . ?
C71 H71A 0.9500 . ?
C72 C73 1.370(18) . ?
C72 H72A 0.9500 . ?
C73 C74 1.418(14) . ?
C73 H73A 0.9500 . ?
C74 C78 1.512(13) . ?
C75 C77 1.522(14) . ?
C75 C76 1.537(14) . ?
C75 H75A 1.0000 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C80 1.532(9) . ?
C78 C79 1.533(9) . ?
C78 C79* 1.536(9) . ?
C78 C80* 1.541(9) . ?
C78 H78A 1.0000 . ?
C78 H78B 1.0000 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C79* H79D 0.9800 . ?
C79* H79E 0.9800 . ?
C79* H79F 0.9800 . ?
C80* H80D 0.9800 . ?
C80* H80E 0.9800 . ?
C80* H80F 0.9800 . ?
C81 C86 1.403(11) . ?
C81 C82 1.436(11) . ?
C82 C83 1.388(12) . ?
C82 C87 1.517(12) . ?
C83 C84 1.371(16) . ?
C83 H83A 0.9500 . ?
C84 C85 1.402(15) . ?
C84 H84A 0.9500 . ?
C85 C86 1.393(13) . ?
C85 H85A 0.9500 . ?
C86 C90 1.513(13) . ?
C87 C88 1.507(12) . ?
C87 C89 1.540(13) . ?
C87 H87A 1.0000 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 C91 1.530(9) . ?
C90 C92 1.534(9) . ?
C90 C91* 1.534(9) . ?
C90 C92* 1.535(9) . ?
C90 H90A 1.0000 . ?
C90 H90B 1.0000 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C91* H91D 0.9800 . ?
C91* H91E 0.9800 . ?
C91* H91F 0.9800 . ?
C92* H92D 0.9800 . ?
C92* H92E 0.9800 . ?
C92* H92F 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
N5* Li1 N2 114.5(9) . . ?
N5* Li1 N3 105.4(8) . . ?
N2 Li1 N3 109.3(8) . . ?
N5* Li1 N1 129.6(9) . . ?
N2 Li1 N1 86.3(6) . . ?
N3 Li1 N1 110.0(7) . . ?
N2 Li1 N5 119.8(10) . . ?
N3 Li1 N5 102.4(9) . . ?
N1 Li1 N5 128.2(10) . . ?
N5* Li1 C1 143.4(9) . . ?
N2 Li1 C1 58.6(4) . . ?
N3 Li1 C1 110.7(6) . . ?
N1 Li1 C1 28.3(3) . . ?
N5 Li1 C1 145.2(9) . . ?
N5* Li1 C2 135.5(9) . . ?
N2 Li1 C2 28.1(3) . . ?
N3 Li1 C2 110.7(6) . . ?
N1 Li1 C2 58.9(4) . . ?
N5 Li1 C2 140.5(9) . . ?
C1 Li1 C2 30.7(3) . . ?
N8 Li2 N4 106.2(6) . 2_664 ?
N8 Li2 N7 85.5(5) . . ?
N4 Li2 N7 129.8(7) 2_664 . ?
N8 Li2 N6 114.4(7) . . ?
N4 Li2 N6 100.0(6) 2_664 . ?
N7 Li2 N6 119.6(6) . . ?
N8 Li2 C58 27.4(3) . . ?
N4 Li2 C58 124.2(6) 2_664 . ?
N7 Li2 C58 58.2(4) . . ?
N6 Li2 C58 123.1(6) . . ?
N8 Li2 C57 58.2(4) . . ?
N4 Li2 C57 134.7(6) 2_664 . ?
N7 Li2 C57 27.4(3) . . ?
N6 Li2 C57 125.3(6) . . ?
C58 Li2 C57 30.8(3) . . ?
C1 N1 C13 116.3(7) . . ?
C1 N1 Li1 103.7(7) . . ?
C13 N1 Li1 139.9(7) . . ?
C2 N2 C25 116.4(7) . . ?
C2 N2 Li1 106.8(7) . . ?
C25 N2 Li1 136.4(7) . . ?
C37 N3 C41 116.6(7) . . ?
C37 N3 Li1 132.9(7) . . ?
C41 N3 Li1 110.1(6) . . ?
C42 N4 C46 115.7(7) . . ?
C42 N4 Li2 124.5(7) . 2_665 ?
C46 N4 Li2 119.7(7) . 2_665 ?
C47 N5 C51 121(3) . . ?
C47 N5 Li1 109.5(17) . . ?
C51 N5 Li1 127(2) . . ?
C51* N5* C47* 111(3) . . ?
C51* N5* Li1 115.4(17) . . ?
C47* N5* Li1 130.9(15) . . ?
C56 N6 C52 115.1(7) . . ?
C56 N6 Li2 116.5(7) . . ?
C52 N6 Li2 128.2(7) . . ?
C57 N7 C69 118.3(7) . . ?
C57 N7 Li2 105.8(6) . . ?
C69 N7 Li2 135.8(7) . . ?
C58 N8 C81 116.7(6) . . ?
C58 N8 Li2 108.1(6) . . ?
C81 N8 Li2 133.4(6) . . ?
N1 C1 C2 122.3(8) . . ?
N1 C1 C11 129.9(8) . . ?
C2 C1 C11 107.6(7) . . ?
N1 C1 Li1 47.9(5) . . ?
C2 C1 Li1 75.1(6) . . ?
C11 C1 Li1 174.7(6) . . ?
N2 C2 C1 118.8(7) . . ?
N2 C2 C3 132.9(8) . . ?
C1 C2 C3 108.2(7) . . ?
N2 C2 Li1 45.1(5) . . ?
C1 C2 Li1 74.2(6) . . ?
C3 C2 Li1 176.4(7) . . ?
C4 C3 C12 117.4(8) . . ?
C4 C3 C2 135.8(8) . . ?
C12 C3 C2 106.8(7) . . ?
C3 C4 C5 119.0(9) . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 H4A 120.5 . . ?
C6 C5 C4 123.6(9) . . ?
C6 C5 H5A 118.2 . . ?
C4 C5 H5A 118.2 . . ?
C5 C6 C7 118.9(8) . . ?
C5 C6 H6A 120.5 . . ?
C7 C6 H6A 120.5 . . ?
C12 C7 C6 118.0(8) . . ?
C12 C7 C8 114.8(8) . . ?
C6 C7 C8 127.2(8) . . ?
C9 C8 C7 119.5(8) . . ?
C9 C8 H8A 120.2 . . ?
C7 C8 H8A 120.2 . . ?
C8 C9 C10 123.6(9) . . ?
C8 C9 H9A 118.2 . . ?
C10 C9 H9A 118.2 . . ?
C11 C10 C9 119.6(9) . . ?
C11 C10 H10A 120.2 . . ?
C9 C10 H10A 120.2 . . ?
C10 C11 C12 117.0(7) . . ?
C10 C11 C1 137.2(8) . . ?
C12 C11 C1 105.9(7) . . ?
C7 C12 C11 125.4(8) . . ?
C7 C12 C3 123.0(8) . . ?
C11 C12 C3 111.5(7) . . ?
C14 C13 C18 119.4(9) . . ?
C14 C13 N1 120.6(7) . . ?
C18 C13 N1 119.9(8) . . ?
C13 C14 C15 118.5(8) . . ?
C13 C14 C19 121.7(8) . . ?
C15 C14 C19 119.8(9) . . ?
C16 C15 C14 122.2(10) . . ?
C16 C15 H15A 118.9 . . ?
C14 C15 H15A 118.9 . . ?
C17 C16 C15 118.0(10) . . ?
C17 C16 H16A 121.0 . . ?
C15 C16 H16A 121.0 . . ?
C16 C17 C18 121.3(9) . . ?
C16 C17 H17A 119.4 . . ?
C18 C17 H17A 119.4 . . ?
C17 C18 C13 120.5(10) . . ?
C17 C18 C22 119.1(8) . . ?
C13 C18 C22 120.4(9) . . ?
C14 C19 C21 108.4(7) . . ?
C14 C19 C20 115.3(8) . . ?
C21 C19 C20 110.3(7) . . ?
C14 C19 H19A 107.5 . . ?
C21 C19 H19A 107.5 . . ?
C20 C19 H19A 107.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C18 107.8(14) . . ?
C23* C22 C18 115.0(11) . . ?
C23* C22 C24* 111.0(10) . . ?
C18 C22 C24* 114.7(10) . . ?
C24 C22 C23 111.9(12) . . ?
C18 C22 C23 107.6(16) . . ?
C24 C22 H22A 109.8 . . ?
C18 C22 H22A 109.8 . . ?
C23 C22 H22A 109.8 . . ?
C23* C22 H22B 105.0 . . ?
C18 C22 H22B 105.0 . . ?
C24* C22 H22B 105.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C23* H23D 109.5 . . ?
C22 C23* H23E 109.5 . . ?
H23D C23* H23E 109.5 . . ?
C22 C23* H23F 109.5 . . ?
H23D C23* H23F 109.5 . . ?
H23E C23* H23F 109.5 . . ?
C22 C24* H24D 109.5 . . ?
C22 C24* H24E 109.5 . . ?
H24D C24* H24E 109.5 . . ?
C22 C24* H24F 109.5 . . ?
H24D C24* H24F 109.5 . . ?
H24E C24* H24F 109.5 . . ?
C30 C25 C26 119.9(9) . . ?
C30 C25 N2 122.7(8) . . ?
C26 C25 N2 117.3(9) . . ?
C27 C26 C25 118.1(11) . . ?
C27 C26 C31 121.4(10) . . ?
C25 C26 C31 120.5(9) . . ?
C28 C27 C26 120.7(11) . . ?
C28 C27 H27A 119.6 . . ?
C26 C27 H27A 119.6 . . ?
C27 C28 C29 121.2(11) . . ?
C27 C28 H28A 119.4 . . ?
C29 C28 H28A 119.4 . . ?
C28 C29 C30 119.9(12) . . ?
C28 C29 H29A 120.1 . . ?
C30 C29 H29A 120.1 . . ?
C29 C30 C25 120.2(10) . . ?
C29 C30 C34 120.7(10) . . ?
C25 C30 C34 119.2(9) . . ?
C26 C31 C33 114.0(11) . . ?
C26 C31 C32 112.8(11) . . ?
C33 C31 C32 108.5(9) . . ?
C26 C31 H31A 107.0 . . ?
C33 C31 H31A 107.0 . . ?
C32 C31 H31A 107.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 C30 109.6(9) . . ?
C36 C34 C35 109.2(10) . . ?
C30 C34 C35 111.8(9) . . ?
C36 C34 H34A 108.7 . . ?
C30 C34 H34A 108.7 . . ?
C35 C34 H34A 108.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C37 C38 123.8(7) . . ?
N3 C37 H37A 118.1 . . ?
C38 C37 H37A 118.1 . . ?
C37 C38 C39 119.4(7) . . ?
C37 C38 H38A 120.3 . . ?
C39 C38 H38A 120.3 . . ?
C38 C39 C40 117.1(7) . . ?
C38 C39 C44 123.5(7) . . ?
C40 C39 C44 119.4(7) . . ?
C41 C40 C39 119.1(7) . . ?
C41 C40 H40A 120.4 . . ?
C39 C40 H40A 120.4 . . ?
N3 C41 C40 124.0(7) . . ?
N3 C41 H41A 118.0 . . ?
C40 C41 H41A 118.0 . . ?
N4 C42 C43 124.4(8) . . ?
N4 C42 H42A 117.8 . . ?
C43 C42 H42A 117.8 . . ?
C42 C43 C44 119.3(8) . . ?
C42 C43 H43A 120.4 . . ?
C44 C43 H43A 120.4 . . ?
C45 C44 C43 117.7(7) . . ?
C45 C44 C39 121.6(7) . . ?
C43 C44 C39 120.7(7) . . ?
C44 C45 C46 119.3(8) . . ?
C44 C45 H45A 120.4 . . ?
C46 C45 H45A 120.4 . . ?
N4 C46 C45 123.7(8) . . ?
N4 C46 H46A 118.2 . . ?
C45 C46 H46A 118.2 . . ?
N5 C47 C48 122(4) . . ?
N5 C47 H47A 119.2 . . ?
C48 C47 H47A 119.2 . . ?
C47 C48 C49 118(3) . . ?
C47 C48 H48A 120.8 . . ?
C49 C48 H48A 120.8 . . ?
C50 C49 C48 118.7(16) . . ?
C50 C49 C54 119.8(12) . . ?
C48 C49 C54 120.1(15) . . ?
C51 C50 C49 119.5(14) . . ?
C51 C50 H50A 120.2 . . ?
C49 C50 H50A 120.2 . . ?
N5 C51 C50 121(2) . . ?
N5 C51 H51A 119.7 . . ?
C50 C51 H51A 119.7 . . ?
N5* C47* C48* 129(3) . . ?
N5* C47* H47B 115.7 . . ?
C48* C47* H47B 115.7 . . ?
C47* C48* C49* 117(2) . . ?
C47* C48* H48B 121.5 . . ?
C49* C48* H48B 121.5 . . ?
C50* C49* C48* 117.2(14) . . ?
C50* C49* C54 122.1(10) . . ?
C48* C49* C54 120.8(14) . . ?
C51* C50* C49* 118.4(12) . . ?
C51* C50* H50B 120.8 . . ?
C49* C50* H50B 120.8 . . ?
N5* C51* C50* 127.4(18) . . ?
N5* C51* H51B 116.3 . . ?
C50* C51* H51B 116.3 . . ?
N6 C52 C53 123.5(8) . . ?
N6 C52 H52A 118.3 . . ?
C53 C52 H52A 118.3 . . ?
C54 C53 C52 119.9(8) . . ?
C54 C53 H53A 120.0 . . ?
C52 C53 H53A 120.0 . . ?
C55 C54 C53 117.3(8) . . ?
C55 C54 C49* 116.8(10) . . ?
C53 C54 C49* 125.2(9) . . ?
C55 C54 C49 122.2(10) . . ?
C53 C54 C49 120.5(10) . . ?
C54 C55 C56 119.4(9) . . ?
C54 C55 H55A 120.3 . . ?
C56 C55 H55A 120.3 . . ?
N6 C56 C55 124.8(8) . . ?
N6 C56 H56A 117.6 . . ?
C55 C56 H56A 117.6 . . ?
N7 C57 C58 119.8(7) . . ?
N7 C57 C67 133.3(7) . . ?
C58 C57 C67 106.8(7) . . ?
N7 C57 Li2 46.8(5) . . ?
C58 C57 Li2 73.1(5) . . ?
C67 C57 Li2 178.8(7) . . ?
N8 C58 C57 120.4(7) . . ?
N8 C58 C59 131.6(7) . . ?
C57 C58 C59 108.0(7) . . ?
N8 C58 Li2 44.5(5) . . ?
C57 C58 Li2 76.1(5) . . ?
C59 C58 Li2 175.7(6) . . ?
C60 C59 C68 117.0(8) . . ?
C60 C59 C58 135.8(7) . . ?
C68 C59 C58 107.1(7) . . ?
C59 C60 C61 118.3(8) . . ?
C59 C60 H60A 120.8 . . ?
C61 C60 H60A 120.8 . . ?
C62 C61 C60 123.5(10) . . ?
C62 C61 H61A 118.2 . . ?
C60 C61 H61A 118.2 . . ?
C61 C62 C63 120.1(10) . . ?
C61 C62 H62A 120.0 . . ?
C63 C62 H62A 120.0 . . ?
C68 C63 C62 116.8(9) . . ?
C68 C63 C64 115.7(10) . . ?
C62 C63 C64 127.5(10) . . ?
C65 C64 C63 121.4(11) . . ?
C65 C64 H64A 119.3 . . ?
C63 C64 H64A 119.3 . . ?
C64 C65 C66 121.4(10) . . ?
C64 C65 H65A 119.3 . . ?
C66 C65 H65A 119.3 . . ?
C67 C66 C65 119.5(10) . . ?
C67 C66 H66A 120.2 . . ?
C65 C66 H66A 120.2 . . ?
C66 C67 C68 116.7(9) . . ?
C66 C67 C57 135.8(9) . . ?
C68 C67 C57 107.4(7) . . ?
C63 C68 C67 125.3(8) . . ?
C63 C68 C59 124.2(8) . . ?
C67 C68 C59 110.5(8) . . ?
C70 C69 N7 120.4(8) . . ?
C70 C69 C74 120.1(8) . . ?
N7 C69 C74 119.5(8) . . ?
C69 C70 C71 120.8(10) . . ?
C69 C70 C75 119.1(8) . . ?
C71 C70 C75 120.1(9) . . ?
C72 C71 C70 121.3(12) . . ?
C72 C71 H71A 119.3 . . ?
C70 C71 H71A 119.3 . . ?
C71 C72 C73 119.0(10) . . ?
C71 C72 H72A 120.5 . . ?
C73 C72 H72A 120.5 . . ?
C72 C73 C74 122.2(11) . . ?
C72 C73 H73A 118.9 . . ?
C74 C73 H73A 118.9 . . ?
C73 C74 C69 116.5(10) . . ?
C73 C74 C78 120.3(10) . . ?
C69 C74 C78 123.1(8) . . ?
C77 C75 C70 114.4(8) . . ?
C77 C75 C76 110.5(8) . . ?
C70 C75 C76 109.9(9) . . ?
C77 C75 H75A 107.2 . . ?
C70 C75 H75A 107.2 . . ?
C76 C75 H75A 107.2 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C74 C78 C80 107.9(10) . . ?
C74 C78 C79 106.4(16) . . ?
C80 C78 C79 112.1(11) . . ?
C74 C78 C79* 124.7(19) . . ?
C74 C78 C80* 111.5(13) . . ?
C79* C78 C80* 109.3(12) . . ?
C74 C78 H78A 110.1 . . ?
C80 C78 H78A 110.1 . . ?
C79 C78 H78A 110.1 . . ?
C74 C78 H78B 102.8 . . ?
C79* C78 H78B 102.8 . . ?
C80* C78 H78B 102.8 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C78 C79* H79D 109.5 . . ?
C78 C79* H79E 109.5 . . ?
H79D C79* H79E 109.5 . . ?
C78 C79* H79F 109.5 . . ?
H79D C79* H79F 109.5 . . ?
H79E C79* H79F 109.5 . . ?
C78 C80* H80D 109.5 . . ?
C78 C80* H80E 109.5 . . ?
H80D C80* H80E 109.5 . . ?
C78 C80* H80F 109.5 . . ?
H80D C80* H80F 109.5 . . ?
H80E C80* H80F 109.5 . . ?
C86 C81 N8 120.6(7) . . ?
C86 C81 C82 120.7(7) . . ?
N8 C81 C82 118.5(7) . . ?
C83 C82 C81 117.5(9) . . ?
C83 C82 C87 121.1(8) . . ?
C81 C82 C87 121.4(7) . . ?
C84 C83 C82 121.9(10) . . ?
C84 C83 H83A 119.0 . . ?
C82 C83 H83A 119.0 . . ?
C83 C84 C85 120.6(9) . . ?
C83 C84 H84A 119.7 . . ?
C85 C84 H84A 119.7 . . ?
C86 C85 C84 119.9(9) . . ?
C86 C85 H85A 120.1 . . ?
C84 C85 H85A 120.1 . . ?
C85 C86 C81 119.3(9) . . ?
C85 C86 C90 119.3(9) . . ?
C81 C86 C90 121.4(8) . . ?
C88 C87 C82 114.5(8) . . ?
C88 C87 C89 107.9(8) . . ?
C82 C87 C89 112.3(7) . . ?
C88 C87 H87A 107.3 . . ?
C82 C87 H87A 107.3 . . ?
C89 C87 H87A 107.3 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C86 C90 C91 116(2) . . ?
C86 C90 C92 112.2(16) . . ?
C91 C90 C92 111.5(11) . . ?
C86 C90 C91* 104(3) . . ?
C86 C90 C92* 116(2) . . ?
C91* C90 C92* 110.7(13) . . ?
C86 C90 H90A 105.3 . . ?
C91 C90 H90A 105.3 . . ?
C92 C90 H90A 105.3 . . ?
C86 C90 H90B 108.8 . . ?
C91* C90 H90B 108.8 . . ?
C92* C90 H90B 108.7 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C90 C91* H91D 109.5 . . ?
C90 C91* H91E 109.5 . . ?
H91D C91* H91E 109.5 . . ?
C90 C91* H91F 109.5 . . ?
H91D C91* H91F 109.5 . . ?
H91E C91* H91F 109.5 . . ?
C90 C92* H92D 109.5 . . ?
C90 C92* H92E 109.5 . . ?
H92D C92* H92E 109.5 . . ?
C90 C92* H92F 109.5 . . ?
H92D C92* H92F 109.5 . . ?
H92E C92* H92F 109.5 . . ?

_refine_diff_density_max         0.232
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.055



####################################################################### 
# 
# 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_kbianbpy
_database_code_depnum_ccdc_archive 'CCDC 2115796'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H48 K N4'
_chemical_formula_sum            'C46 H48 K N4'
_chemical_formula_weight         695.98

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'
K K 0.2009 0.2494 '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                   9.6059(3)
_cell_length_b                   17.2348(6)
_cell_length_c                   23.4133(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.2090(10)
_cell_angle_gamma                90
_cell_volume                     3814.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9815
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      30.03

_exptl_crystal_description       stick
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_F_000             1484
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.177
_shelx_estimated_absorpt_T_min   0.931
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus tube'
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61367
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.126
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9843
_reflns_number_gt                7703
_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       APEX3
_computing_cell_refinement       'Saint 8.37a'
_computing_data_reduction        'Saint 8.37a'
_computing_structure_solution    'SHELXT 2018/2'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0485P)²+1.8059P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9843
_refine_ls_number_parameters     652
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1068
_refine_ls_wR_factor_gt          0.0978
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.002
_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
K1 K 0.40953(3) 0.20885(2) 0.60812(2) 0.01785(8) Uani 1 1 d . . . . .
N1 N 0.15031(12) 0.14951(7) 0.61652(5) 0.0146(2) Uani 1 1 d . . . . .
N2 N 0.17982(12) 0.25925(7) 0.53002(5) 0.0155(2) Uani 1 1 d . . . . .
N3 N 0.63874(13) 0.30740(7) 0.64700(6) 0.0225(3) Uani 1 1 d . . . . .
N4 N 0.98118(12) 0.64499(7) 0.77922(5) 0.0184(2) Uani 1 1 d . . . . .
C1 C 0.03929(14) 0.17501(8) 0.57950(5) 0.0131(3) Uani 1 1 d . . . . .
C2 C 0.05430(14) 0.23311(8) 0.53590(6) 0.0136(3) Uani 1 1 d . . . . .
C3 C -0.08952(14) 0.25144(8) 0.50415(6) 0.0153(3) Uani 1 1 d . . . . .
C4 C -0.18348(14) 0.19988(8) 0.52524(6) 0.0149(3) Uani 1 1 d . . . . .
C5 C -0.11032(14) 0.15160(8) 0.57017(5) 0.0137(3) Uani 1 1 d . . . . .
C6 C -0.18624(15) 0.09418(9) 0.59206(6) 0.0179(3) Uani 1 1 d . . . . .
H6A H -0.1414(17) 0.0591(10) 0.6216(7) 0.020(4) Uiso 1 1 d . . . . .
C7 C -0.33261(15) 0.08628(9) 0.56875(6) 0.0214(3) Uani 1 1 d . . . . .
H7A H -0.3838(19) 0.0446(11) 0.5821(8) 0.028(5) Uiso 1 1 d . . . . .
C8 C -0.40302(15) 0.13484(9) 0.52682(6) 0.0221(3) Uani 1 1 d . . . . .
H8A H -0.5033(19) 0.1270(10) 0.5106(7) 0.024(4) Uiso 1 1 d . . . . .
C9 C -0.32824(14) 0.19575(8) 0.50394(6) 0.0181(3) Uani 1 1 d . . . . .
C10 C -0.38363(16) 0.25169(9) 0.46111(7) 0.0233(3) Uani 1 1 d . . . . .
H10A H -0.484(2) 0.2525(11) 0.4460(8) 0.030(5) Uiso 1 1 d . . . . .
C11 C -0.29452(17) 0.30390(9) 0.44202(7) 0.0238(3) Uani 1 1 d . . . . .
H11A H -0.3326(19) 0.3432(11) 0.4136(8) 0.029(5) Uiso 1 1 d . . . . .
C12 C -0.14580(16) 0.30448(8) 0.46233(6) 0.0197(3) Uani 1 1 d . . . . .
H12A H -0.0866(18) 0.3394(10) 0.4463(7) 0.024(4) Uiso 1 1 d . . . . .
C13 C 0.13638(13) 0.10138(8) 0.66345(5) 0.0134(3) Uani 1 1 d . . . . .
C14 C 0.19132(14) 0.02545(8) 0.66423(6) 0.0156(3) Uani 1 1 d . . . . .
C15 C 0.18603(15) -0.02184(8) 0.71192(6) 0.0192(3) Uani 1 1 d . . . . .
H15A H 0.2243(19) -0.0757(11) 0.7120(7) 0.029(5) Uiso 1 1 d . . . . .
C16 C 0.13081(16) 0.00516(9) 0.75874(6) 0.0218(3) Uani 1 1 d . . . . .
H16A H 0.1278(19) -0.0294(10) 0.7922(8) 0.029(5) Uiso 1 1 d . . . . .
C17 C 0.08360(15) 0.08129(9) 0.75938(6) 0.0197(3) Uani 1 1 d . . . . .
H17A H 0.0486(18) 0.1010(10) 0.7931(7) 0.024(4) Uiso 1 1 d . . . . .
C18 C 0.08519(13) 0.13104(8) 0.71245(6) 0.0151(3) Uani 1 1 d . . . . .
C19 C 0.25699(16) -0.00253(9) 0.61316(6) 0.0196(3) Uani 1 1 d . . . . .
H19A H 0.3102(17) 0.0434(10) 0.6003(7) 0.018(4) Uiso 1 1 d . . . . .
C20 C 0.14248(18) -0.02710(11) 0.56232(7) 0.0266(3) Uani 1 1 d . . . . .
H20A H 0.095(2) -0.0738(12) 0.5728(8) 0.034(5) Uiso 1 1 d . . . . .
H20B H 0.183(2) -0.0409(11) 0.5289(9) 0.037(5) Uiso 1 1 d . . . . .
H20C H 0.070(2) 0.0151(12) 0.5513(8) 0.035(5) Uiso 1 1 d . . . . .
C21 C 0.36666(19) -0.06637(11) 0.62878(8) 0.0312(4) Uani 1 1 d . . . . .
H21A H 0.438(2) -0.0540(11) 0.6626(9) 0.040(5) Uiso 1 1 d . . . . .
H21B H 0.413(2) -0.0769(12) 0.5953(9) 0.041(5) Uiso 1 1 d . . . . .
H21C H 0.321(2) -0.1161(13) 0.6390(9) 0.046(6) Uiso 1 1 d . . . . .
C22 C 0.04147(15) 0.21601(9) 0.71447(6) 0.0198(3) Uani 1 1 d . . . . .
H22A H -0.0244(18) 0.2281(9) 0.6796(7) 0.018(4) Uiso 1 1 d . . . . .
C23 C 0.1688(2) 0.27058(10) 0.71579(9) 0.0320(4) Uani 1 1 d . . . . .
H23A H 0.241(2) 0.2632(12) 0.7523(9) 0.042(6) Uiso 1 1 d . . . . .
H23B H 0.1382(19) 0.3254(12) 0.7160(8) 0.031(5) Uiso 1 1 d . . . . .
H23C H 0.214(2) 0.2648(12) 0.6818(9) 0.046(6) Uiso 1 1 d . . . . .
C24 C -0.03076(19) 0.23635(11) 0.76566(8) 0.0292(4) Uani 1 1 d . . . . .
H24A H -0.115(2) 0.2026(12) 0.7680(9) 0.042(6) Uiso 1 1 d . . . . .
H24B H -0.061(2) 0.2928(12) 0.7614(8) 0.038(5) Uiso 1 1 d . . . . .
H24C H 0.036(2) 0.2322(11) 0.8035(9) 0.037(5) Uiso 1 1 d . . . . .
C25 C 0.20378(14) 0.30694(8) 0.48401(6) 0.0146(3) Uani 1 1 d . . . . .
C26 C 0.18941(14) 0.27946(8) 0.42637(6) 0.0168(3) Uani 1 1 d . . . . .
C27 C 0.23878(15) 0.32579(9) 0.38525(6) 0.0198(3) Uani 1 1 d . . . . .
H27A H 0.2325(18) 0.3057(10) 0.3454(8) 0.026(4) Uiso 1 1 d . . . . .
C28 C 0.29946(16) 0.39729(9) 0.39946(6) 0.0225(3) Uani 1 1 d . . . . .
H28A H 0.3346(18) 0.4291(10) 0.3696(7) 0.024(4) Uiso 1 1 d . . . . .
C29 C 0.30976(16) 0.42512(9) 0.45564(6) 0.0216(3) Uani 1 1 d . . . . .
H29A H 0.3469(18) 0.4767(10) 0.4652(7) 0.024(4) Uiso 1 1 d . . . . .
C30 C 0.26338(14) 0.38101(8) 0.49836(6) 0.0163(3) Uani 1 1 d . . . . .
C31 C 0.12887(16) 0.19974(9) 0.40807(6) 0.0217(3) Uani 1 1 d . . . . .
H31A H 0.0878(19) 0.1783(10) 0.4393(8) 0.027(5) Uiso 1 1 d . . . . .
C32 C 0.01269(19) 0.20434(11) 0.35424(7) 0.0310(4) Uani 1 1 d . . . . .
H32A H -0.067(2) 0.2397(13) 0.3611(9) 0.046(6) Uiso 1 1 d . . . . .
H32B H -0.024(2) 0.1510(12) 0.3430(8) 0.035(5) Uiso 1 1 d . . . . .
H32C H 0.047(2) 0.2265(12) 0.3197(9) 0.044(6) Uiso 1 1 d . . . . .
C33 C 0.2450(2) 0.14423(11) 0.39607(9) 0.0378(4) Uani 1 1 d . . . . .
H33A H 0.296(2) 0.1660(12) 0.3621(9) 0.045(6) Uiso 1 1 d . . . . .
H33B H 0.204(2) 0.0906(13) 0.3847(9) 0.050(6) Uiso 1 1 d . . . . .
H33C H 0.307(3) 0.1369(14) 0.4346(11) 0.061(7) Uiso 1 1 d . . . . .
C34 C 0.27345(16) 0.41176(9) 0.55978(6) 0.0212(3) Uani 1 1 d . . . . .
H34A H 0.2931(17) 0.3666(10) 0.5861(7) 0.021(4) Uiso 1 1 d . . . . .
C35 C 0.1334(2) 0.44722(15) 0.56808(10) 0.0444(5) Uani 1 1 d . . . . .
H35A H 0.108(3) 0.4918(15) 0.5428(11) 0.061(7) Uiso 1 1 d . . . . .
H35B H 0.139(3) 0.4660(14) 0.6087(11) 0.064(7) Uiso 1 1 d . . . . .
H35C H 0.055(2) 0.4086(14) 0.5578(9) 0.054(6) Uiso 1 1 d . . . . .
C36 C 0.3944(2) 0.46885(11) 0.57724(7) 0.0305(4) Uani 1 1 d . . . . .
H36A H 0.485(2) 0.4434(12) 0.5702(9) 0.045(6) Uiso 1 1 d . . . . .
H36B H 0.404(2) 0.4831(12) 0.6192(9) 0.044(6) Uiso 1 1 d . . . . .
H36C H 0.377(2) 0.5167(12) 0.5538(8) 0.037(5) Uiso 1 1 d . . . . .
C37 C 0.73280(16) 0.34680(9) 0.62233(7) 0.0237(3) Uani 1 1 d . . . . .
H37A H 0.7478(18) 0.3300(10) 0.5861(8) 0.027(5) Uiso 1 1 d . . . . .
C38 C 0.80480(15) 0.41167(9) 0.64705(6) 0.0199(3) Uani 1 1 d . . . . .
H38A H 0.867(2) 0.4383(11) 0.6266(8) 0.030(5) Uiso 1 1 d . . . . .
C39 C 0.77987(14) 0.43889(8) 0.70036(6) 0.0154(3) Uani 1 1 d . . . . .
C40 C 0.68300(15) 0.39786(8) 0.72627(6) 0.0191(3) Uani 1 1 d . . . . .
H40A H 0.6644(18) 0.4123(10) 0.7634(7) 0.023(4) Uiso 1 1 d . . . . .
C41 C 0.61649(16) 0.33360(9) 0.69852(7) 0.0220(3) Uani 1 1 d . . . . .
H41A H 0.5491(18) 0.3051(10) 0.7158(7) 0.022(4) Uiso 1 1 d . . . . .
C42 C 1.04168(15) 0.60107(9) 0.74316(6) 0.0183(3) Uani 1 1 d . . . . .
H42A H 1.1301(17) 0.6190(9) 0.7364(7) 0.017(4) Uiso 1 1 d . . . . .
C43 C 0.98097(15) 0.53443(9) 0.71683(6) 0.0180(3) Uani 1 1 d . . . . .
H43A H 1.0309(18) 0.5053(10) 0.6931(7) 0.024(4) Uiso 1 1 d . . . . .
C44 C 0.85050(14) 0.50961(8) 0.72772(6) 0.0145(3) Uani 1 1 d . . . . .
C45 C 0.78672(15) 0.55511(8) 0.76498(6) 0.0174(3) Uani 1 1 d . . . . .
H45A H 0.6981(18) 0.5430(9) 0.7738(7) 0.018(4) Uiso 1 1 d . . . . .
C46 C 0.85438(15) 0.62120(8) 0.78877(6) 0.0185(3) Uani 1 1 d . . . . .
H45B H 0.8135(17) 0.6531(10) 0.8138(7) 0.019(4) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 N1 2.7310(11) . ?
K1 N2 2.7453(12) . ?
K1 N3 2.8020(13) . ?
K1 N4 2.8792(12) 2_646 ?
K1 C8 3.1156(15) 1_655 ?
K1 C46 3.3635(14) 2_646 ?
K1 C41 3.4004(16) . ?
K1 C7 3.5011(15) 1_655 ?
K1 H19A 3.003(17) . ?
K1 H23C 2.93(2) . ?
K1 H34A 2.951(17) . ?
N1 C1 1.3244(17) . ?
N1 C13 1.4018(16) . ?
N2 C2 1.3171(17) . ?
N2 C25 1.4060(17) . ?
N3 C41 1.340(2) . ?
N3 C37 1.340(2) . ?
N4 C42 1.3407(18) . ?
N4 C46 1.3409(19) . ?
C1 C2 1.4552(18) . ?
C1 C5 1.4713(18) . ?
C2 C3 1.4823(18) . ?
C3 C12 1.378(2) . ?
C3 C4 1.4164(19) . ?
C4 C9 1.3935(19) . ?
C4 C5 1.4250(19) . ?
C5 C6 1.3807(19) . ?
C6 C7 1.422(2) . ?
C6 H6A 0.962(17) . ?
C7 C8 1.373(2) . ?
C7 H7A 0.954(18) . ?
C8 C9 1.429(2) . ?
C8 H8A 0.981(18) . ?
C9 C10 1.425(2) . ?
C10 C11 1.370(2) . ?
C10 H10A 0.966(19) . ?
C11 C12 1.424(2) . ?
C11 H11A 0.975(19) . ?
C12 H12A 0.950(18) . ?
C13 C14 1.4100(19) . ?
C13 C18 1.4211(18) . ?
C14 C15 1.3907(19) . ?
C14 C19 1.5257(19) . ?
C15 C16 1.380(2) . ?
C15 H15A 0.998(19) . ?
C16 C17 1.389(2) . ?
C16 H16A 0.987(18) . ?
C17 C18 1.3959(19) . ?
C17 H17A 0.972(17) . ?
C18 C22 1.526(2) . ?
C19 C21 1.522(2) . ?
C19 C20 1.530(2) . ?
C19 H19A 1.016(16) . ?
C20 H20A 0.98(2) . ?
C20 H20B 0.96(2) . ?
C20 H20C 1.01(2) . ?
C21 H21A 0.98(2) . ?
C21 H21B 0.98(2) . ?
C21 H21C 1.01(2) . ?
C22 C24 1.528(2) . ?
C22 C23 1.539(2) . ?
C22 H22A 0.963(17) . ?
C23 H23A 1.01(2) . ?
C23 H23B 0.99(2) . ?
C23 H23C 0.98(2) . ?
C24 H24A 1.00(2) . ?
C24 H24B 1.02(2) . ?
C24 H24C 1.00(2) . ?
C25 C26 1.4136(19) . ?
C25 C30 1.4151(19) . ?
C26 C27 1.3969(19) . ?
C26 C31 1.524(2) . ?
C27 C28 1.379(2) . ?
C27 H27A 0.986(18) . ?
C28 C29 1.387(2) . ?
C28 H28A 0.993(17) . ?
C29 C30 1.3909(19) . ?
C29 H29A 0.970(18) . ?
C30 C34 1.5195(19) . ?
C31 C32 1.530(2) . ?
C31 C33 1.533(2) . ?
C31 H31A 0.963(18) . ?
C32 H32A 1.01(2) . ?
C32 H32B 1.00(2) . ?
C32 H32C 1.00(2) . ?
C33 H33A 1.07(2) . ?
C33 H33B 1.02(2) . ?
C33 H33C 1.00(2) . ?
C34 C35 1.521(2) . ?
C34 C36 1.522(2) . ?
C34 H34A 0.989(17) . ?
C35 H35A 0.97(3) . ?
C35 H35B 1.00(3) . ?
C35 H35C 1.00(2) . ?
C36 H36A 1.02(2) . ?
C36 H36B 1.00(2) . ?
C36 H36C 0.99(2) . ?
C37 C38 1.386(2) . ?
C37 H37A 0.932(18) . ?
C38 C39 1.3933(19) . ?
C38 H38A 0.949(19) . ?
C39 C40 1.391(2) . ?
C39 C44 1.4840(19) . ?
C40 C41 1.382(2) . ?
C40 H40A 0.952(17) . ?
C41 H41A 0.956(17) . ?
C42 C43 1.383(2) . ?
C42 H42A 0.943(16) . ?
C43 C44 1.3900(19) . ?
C43 H43A 0.940(17) . ?
C44 C45 1.3931(19) . ?
C45 C46 1.379(2) . ?
C45 H45A 0.934(17) . ?
C46 H45B 0.939(17) . ?

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
N1 K1 N2 62.03(3) . . ?
N1 K1 N3 151.36(4) . . ?
N2 K1 N3 121.14(4) . . ?
N1 K1 N4 88.85(3) . 2_646 ?
N2 K1 N4 148.29(3) . 2_646 ?
N3 K1 N4 78.24(4) . 2_646 ?
N1 K1 C8 121.58(4) . 1_655 ?
N2 K1 C8 101.89(4) . 1_655 ?
N3 K1 C8 86.60(4) . 1_655 ?
N4 K1 C8 104.29(4) 2_646 1_655 ?
N1 K1 C46 106.71(3) . 2_646 ?
N2 K1 C46 168.60(4) . 2_646 ?
N3 K1 C46 69.39(4) . 2_646 ?
N4 K1 C46 23.18(3) 2_646 2_646 ?
C8 K1 C46 82.27(4) 1_655 2_646 ?
N1 K1 C41 129.19(4) . . ?
N2 K1 C41 121.79(4) . . ?
N3 K1 C41 22.40(4) . . ?
N4 K1 C41 66.01(4) 2_646 . ?
C8 K1 C41 107.56(4) 1_655 . ?
C46 K1 C41 65.91(4) 2_646 . ?
N1 K1 C7 119.32(4) . 1_655 ?
N2 K1 C7 122.56(4) . 1_655 ?
N3 K1 C7 84.23(4) . 1_655 ?
N4 K1 C7 81.40(4) 2_646 1_655 ?
C8 K1 C7 23.02(4) 1_655 1_655 ?
C46 K1 C7 59.97(4) 2_646 1_655 ?
C41 K1 C7 100.52(4) . 1_655 ?
N1 K1 H19A 50.6(3) . . ?
N2 K1 H19A 92.9(3) . . ?
N3 K1 H19A 144.9(3) . . ?
N4 K1 H19A 75.7(3) 2_646 . ?
C8 K1 H19A 77.6(3) 1_655 . ?
C46 K1 H19A 77.5(3) 2_646 . ?
C41 K1 H19A 141.5(3) . . ?
C7 K1 H19A 69.1(3) 1_655 . ?
N1 K1 H23C 52.7(4) . . ?
N2 K1 H23C 76.4(4) . . ?
N3 K1 H23C 99.0(4) . . ?
N4 K1 H23C 75.7(4) 2_646 . ?
C8 K1 H23C 174.2(4) 1_655 . ?
C46 K1 H23C 98.4(4) 2_646 . ?
C41 K1 H23C 77.8(4) . . ?
C7 K1 H23C 155.6(4) 1_655 . ?
H19A K1 H23C 96.9(5) . . ?
N1 K1 H34A 92.0(3) . . ?
N2 K1 H34A 50.0(3) . . ?
N3 K1 H34A 75.5(3) . . ?
N4 K1 H34A 125.3(3) 2_646 . ?
C8 K1 H34A 120.8(3) 1_655 . ?
C46 K1 H34A 136.5(3) 2_646 . ?
C41 K1 H34A 71.8(3) . . ?
C7 K1 H34A 140.7(3) 1_655 . ?
H19A K1 H34A 139.3(4) . . ?
H23C K1 H34A 62.4(5) . . ?
C1 N1 C13 122.11(11) . . ?
C1 N1 K1 117.86(8) . . ?
C13 N1 K1 119.54(8) . . ?
C2 N2 C25 123.86(11) . . ?
C2 N2 K1 117.70(8) . . ?
C25 N2 K1 118.29(8) . . ?
C41 N3 C37 116.39(13) . . ?
C41 N3 K1 104.78(9) . . ?
C37 N3 K1 135.90(10) . . ?
C42 N4 C46 116.12(12) . . ?
C42 N4 K1 131.63(9) . 2_656 ?
C46 N4 K1 99.13(8) . 2_656 ?
N1 C1 C2 121.27(12) . . ?
N1 C1 C5 131.16(12) . . ?
C2 C1 C5 107.47(11) . . ?
N2 C2 C1 121.00(12) . . ?
N2 C2 C3 131.59(12) . . ?
C1 C2 C3 107.41(11) . . ?
C12 C3 C4 118.03(13) . . ?
C12 C3 C2 135.33(13) . . ?
C4 C3 C2 106.63(11) . . ?
C9 C4 C3 124.36(13) . . ?
C9 C4 C5 124.38(13) . . ?
C3 C4 C5 111.25(12) . . ?
C6 C5 C4 117.95(12) . . ?
C6 C5 C1 135.05(13) . . ?
C4 C5 C1 106.88(11) . . ?
C5 C6 C7 118.53(13) . . ?
C5 C6 H6A 121.3(10) . . ?
C7 C6 H6A 120.1(10) . . ?
C8 C7 C6 122.97(14) . . ?
C8 C7 K1 62.53(8) . 1_455 ?
C6 C7 K1 122.61(10) . 1_455 ?
C8 C7 H7A 118.4(11) . . ?
C6 C7 H7A 118.6(11) . . ?
K1 C7 H7A 86.5(11) 1_455 . ?
C7 C8 C9 119.95(13) . . ?
C7 C8 K1 94.44(9) . 1_455 ?
C9 C8 K1 108.16(9) . 1_455 ?
C7 C8 H8A 121.2(10) . . ?
C9 C8 H8A 118.8(10) . . ?
K1 C8 H8A 70.0(10) 1_455 . ?
C4 C9 C10 116.23(13) . . ?
C4 C9 C8 116.07(13) . . ?
C10 C9 C8 127.69(13) . . ?
C11 C10 C9 119.81(14) . . ?
C11 C10 H10A 120.8(11) . . ?
C9 C10 H10A 119.4(11) . . ?
C10 C11 C12 122.93(14) . . ?
C10 C11 H11A 119.9(11) . . ?
C12 C11 H11A 117.1(11) . . ?
C3 C12 C11 118.48(14) . . ?
C3 C12 H12A 121.0(10) . . ?
C11 C12 H12A 120.5(10) . . ?
N1 C13 C14 118.15(12) . . ?
N1 C13 C18 120.98(12) . . ?
C14 C13 C18 120.38(12) . . ?
C15 C14 C13 119.18(13) . . ?
C15 C14 C19 121.53(13) . . ?
C13 C14 C19 119.28(12) . . ?
C16 C15 C14 120.92(14) . . ?
C16 C15 H15A 120.4(10) . . ?
C14 C15 H15A 118.7(10) . . ?
C15 C16 C17 119.94(13) . . ?
C15 C16 H16A 119.7(10) . . ?
C17 C16 H16A 120.3(10) . . ?
C16 C17 C18 121.51(13) . . ?
C16 C17 H17A 120.0(10) . . ?
C18 C17 H17A 118.5(10) . . ?
C17 C18 C13 117.91(13) . . ?
C17 C18 C22 121.57(12) . . ?
C13 C18 C22 120.44(12) . . ?
C21 C19 C14 113.88(13) . . ?
C21 C19 C20 111.00(13) . . ?
C14 C19 C20 110.91(12) . . ?
C21 C19 H19A 105.7(9) . . ?
C14 C19 H19A 106.6(9) . . ?
C20 C19 H19A 108.3(9) . . ?
C19 C20 H20A 109.7(11) . . ?
C19 C20 H20B 111.0(12) . . ?
H20A C20 H20B 106.0(16) . . ?
C19 C20 H20C 111.6(11) . . ?
H20A C20 H20C 108.9(16) . . ?
H20B C20 H20C 109.5(16) . . ?
C19 C21 H21A 113.2(12) . . ?
C19 C21 H21B 109.4(12) . . ?
H21A C21 H21B 109.6(16) . . ?
C19 C21 H21C 111.1(12) . . ?
H21A C21 H21C 105.5(16) . . ?
H21B C21 H21C 107.9(17) . . ?
C18 C22 C24 114.21(13) . . ?
C18 C22 C23 111.40(12) . . ?
C24 C22 C23 108.29(13) . . ?
C18 C22 H22A 108.9(10) . . ?
C24 C22 H22A 107.1(10) . . ?
C23 C22 H22A 106.6(10) . . ?
C22 C23 H23A 111.4(12) . . ?
C22 C23 H23B 110.4(11) . . ?
H23A C23 H23B 106.1(16) . . ?
C22 C23 H23C 113.0(13) . . ?
H23A C23 H23C 109.6(17) . . ?
H23B C23 H23C 106.0(16) . . ?
C22 C24 H24A 113.0(12) . . ?
C22 C24 H24B 107.6(11) . . ?
H24A C24 H24B 110.2(16) . . ?
C22 C24 H24C 111.5(11) . . ?
H24A C24 H24C 107.9(16) . . ?
H24B C24 H24C 106.4(16) . . ?
N2 C25 C26 122.28(12) . . ?
N2 C25 C30 117.36(12) . . ?
C26 C25 C30 119.73(12) . . ?
C27 C26 C25 118.60(13) . . ?
C27 C26 C31 118.75(13) . . ?
C25 C26 C31 122.58(12) . . ?
C28 C27 C26 121.69(13) . . ?
C28 C27 H27A 119.6(10) . . ?
C26 C27 H27A 118.6(10) . . ?
C27 C28 C29 119.61(13) . . ?
C27 C28 H28A 120.4(10) . . ?
C29 C28 H28A 120.0(10) . . ?
C28 C29 C30 120.99(14) . . ?
C28 C29 H29A 119.9(10) . . ?
C30 C29 H29A 119.1(10) . . ?
C29 C30 C25 119.34(13) . . ?
C29 C30 C34 121.01(13) . . ?
C25 C30 C34 119.65(12) . . ?
C26 C31 C32 111.79(13) . . ?
C26 C31 C33 111.12(13) . . ?
C32 C31 C33 109.26(14) . . ?
C26 C31 H31A 108.6(11) . . ?
C32 C31 H31A 107.9(11) . . ?
C33 C31 H31A 108.0(11) . . ?
C31 C32 H32A 111.2(12) . . ?
C31 C32 H32B 109.8(11) . . ?
H32A C32 H32B 110.8(16) . . ?
C31 C32 H32C 112.9(12) . . ?
H32A C32 H32C 105.3(16) . . ?
H32B C32 H32C 106.7(16) . . ?
C31 C33 H33A 111.0(11) . . ?
C31 C33 H33B 110.6(12) . . ?
H33A C33 H33B 109.2(16) . . ?
C31 C33 H33C 104.6(14) . . ?
H33A C33 H33C 116.0(18) . . ?
H33B C33 H33C 105.3(18) . . ?
C30 C34 C35 110.58(14) . . ?
C30 C34 C36 113.40(12) . . ?
C35 C34 C36 110.87(15) . . ?
C30 C34 H34A 106.7(10) . . ?
C35 C34 H34A 108.2(10) . . ?
C36 C34 H34A 106.8(10) . . ?
C34 C35 H35A 111.6(15) . . ?
C34 C35 H35B 110.5(14) . . ?
H35A C35 H35B 107(2) . . ?
C34 C35 H35C 110.1(13) . . ?
H35A C35 H35C 107(2) . . ?
H35B C35 H35C 111.1(19) . . ?
C34 C36 H36A 108.3(12) . . ?
C34 C36 H36B 111.0(12) . . ?
H36A C36 H36B 109.2(16) . . ?
C34 C36 H36C 110.0(12) . . ?
H36A C36 H36C 109.7(16) . . ?
H36B C36 H36C 108.5(16) . . ?
N3 C37 C38 123.60(14) . . ?
N3 C37 H37A 117.4(11) . . ?
C38 C37 H37A 119.0(11) . . ?
C37 C38 C39 119.55(13) . . ?
C37 C38 H38A 119.5(11) . . ?
C39 C38 H38A 120.9(11) . . ?
C40 C39 C38 117.01(13) . . ?
C40 C39 C44 121.29(12) . . ?
C38 C39 C44 121.68(12) . . ?
C41 C40 C39 119.46(13) . . ?
C41 C40 H40A 119.5(10) . . ?
C39 C40 H40A 121.0(10) . . ?
N3 C41 C40 123.98(14) . . ?
N3 C41 K1 52.82(8) . . ?
C40 C41 K1 165.91(11) . . ?
N3 C41 H41A 115.8(10) . . ?
C40 C41 H41A 120.2(10) . . ?
K1 C41 H41A 64.8(10) . . ?
N4 C42 C43 123.65(13) . . ?
N4 C42 H42A 115.1(10) . . ?
C43 C42 H42A 121.2(10) . . ?
C42 C43 C44 119.77(13) . . ?
C42 C43 H43A 119.2(11) . . ?
C44 C43 H43A 120.9(11) . . ?
C43 C44 C45 116.90(13) . . ?
C43 C44 C39 122.12(12) . . ?
C45 C44 C39 120.97(12) . . ?
C46 C45 C44 119.33(13) . . ?
C46 C45 H45A 118.6(10) . . ?
C44 C45 H45A 122.1(10) . . ?
N4 C46 C45 124.21(13) . . ?
N4 C46 K1 57.69(7) . 2_656 ?
C45 C46 K1 150.51(10) . 2_656 ?
N4 C46 H45B 114.7(10) . . ?
C45 C46 H45B 121.1(10) . . ?
K1 C46 H45B 66.0(10) 2_656 . ?

_refine_diff_density_max         0.524
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.081



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

data_nabianbipy
_database_code_depnum_ccdc_archive 'CCDC 2115795'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H56 N6 Na'
_chemical_formula_sum            'C56 H56 N6 Na'
_chemical_formula_weight         836.05

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'
Na Na 0.0362 0.0249 '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/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   18.7293(11)
_cell_length_b                   12.8174(8)
_cell_length_c                   19.6609(12)
_cell_angle_alpha                90
_cell_angle_beta                 103.238(2)
_cell_angle_gamma                90
_cell_volume                     4594.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9932
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      26.78

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_F_000             1780
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus tube'
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57742
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_av_R_equivalents  0.0913
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.234
_diffrn_reflns_theta_max         26.110
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9086
_reflns_number_gt                6986
_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       APEX3
_computing_cell_refinement       'Saint 8.38a'
_computing_data_reduction        'Saint 8.38a'
_computing_structure_solution    'SHELXT 2018/2'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0352P)²+2.5306P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9086
_refine_ls_number_parameters     576
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1112
_refine_ls_wR_factor_gt          0.1012
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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
Na1 Na 0.70469(3) 0.54228(5) 0.30771(3) 0.01610(15) Uani 1 1 d . . . . .
N1 N 0.66622(7) 0.36614(11) 0.27906(7) 0.0143(3) Uani 1 1 d . . . . .
N2 N 0.76450(7) 0.47901(11) 0.21539(7) 0.0152(3) Uani 1 1 d . . . . .
N3 N 0.81366(8) 0.54369(12) 0.41147(7) 0.0223(3) Uani 1 1 d . . . . .
N4 N 0.61584(8) 0.56008(11) 0.38412(7) 0.0205(3) Uani 1 1 d . . . . .
N5 N 0.72831(8) 0.73168(11) 0.30553(7) 0.0198(3) Uani 1 1 d . . . . .
N6 N 0.93933(8) 1.18041(12) 0.43236(8) 0.0252(4) Uani 1 1 d . . . . .
C1 C 0.70489(8) 0.31940(13) 0.23891(8) 0.0138(3) Uani 1 1 d . . . . .
C2 C 0.75572(8) 0.37692(13) 0.20688(8) 0.0141(3) Uani 1 1 d . . . . .
C3 C 0.78624(9) 0.30155(13) 0.16361(8) 0.0165(4) Uani 1 1 d . . . . .
C4 C 0.83241(10) 0.30736(14) 0.11827(9) 0.0210(4) Uani 1 1 d . . . . .
H4A H 0.851611 0.372648 0.108112 0.025 Uiso 1 1 calc R U . . .
C5 C 0.85088(10) 0.21418(15) 0.08692(9) 0.0244(4) Uani 1 1 d . . . . .
H5A H 0.883385 0.218543 0.056355 0.029 Uiso 1 1 calc R U . . .
C6 C 0.82373(10) 0.11847(15) 0.09897(9) 0.0239(4) Uani 1 1 d . . . . .
H6B H 0.838332 0.057917 0.077804 0.029 Uiso 1 1 calc R U . . .
C7 C 0.77362(9) 0.10983(13) 0.14325(8) 0.0183(4) Uani 1 1 d . . . . .
C8 C 0.73878(10) 0.01773(14) 0.15978(9) 0.0211(4) Uani 1 1 d . . . . .
H8A H 0.749247 -0.047606 0.141417 0.025 Uiso 1 1 calc R U . . .
C9 C 0.69008(10) 0.02312(14) 0.20221(9) 0.0207(4) Uani 1 1 d . . . . .
H9A H 0.667714 -0.039433 0.212872 0.025 Uiso 1 1 calc R U . . .
C10 C 0.67171(9) 0.11866(13) 0.23089(8) 0.0174(4) Uani 1 1 d . . . . .
H10A H 0.636720 0.120004 0.259054 0.021 Uiso 1 1 calc R U . . .
C11 C 0.70555(9) 0.20930(13) 0.21711(8) 0.0145(3) Uani 1 1 d . . . . .
C12 C 0.75625(9) 0.20248(13) 0.17346(8) 0.0153(3) Uani 1 1 d . . . . .
C13 C 0.60173(9) 0.31653(12) 0.28887(8) 0.0142(3) Uani 1 1 d . . . . .
C14 C 0.59870(9) 0.27688(13) 0.35512(8) 0.0157(4) Uani 1 1 d . . . . .
C15 C 0.53334(10) 0.23323(14) 0.36389(9) 0.0216(4) Uani 1 1 d . . . . .
H15A H 0.530902 0.205702 0.408166 0.026 Uiso 1 1 calc R U . . .
C16 C 0.47189(10) 0.22922(16) 0.30932(10) 0.0274(4) Uani 1 1 d . . . . .
H16A H 0.427970 0.197920 0.315846 0.033 Uiso 1 1 calc R U . . .
C17 C 0.47482(10) 0.27096(15) 0.24540(9) 0.0252(4) Uani 1 1 d . . . . .
H17A H 0.432233 0.268763 0.208298 0.030 Uiso 1 1 calc R U . . .
C18 C 0.53842(9) 0.31616(14) 0.23380(9) 0.0183(4) Uani 1 1 d . . . . .
C19 C 0.66623(9) 0.28130(13) 0.41539(8) 0.0172(4) Uani 1 1 d . . . . .
H19A H 0.690297 0.350415 0.412986 0.021 Uiso 1 1 calc R U . . .
C20 C 0.72193(10) 0.19681(15) 0.40869(9) 0.0241(4) Uani 1 1 d . . . . .
H20A H 0.765046 0.202827 0.447606 0.036 Uiso 1 1 calc R U . . .
H20B H 0.736830 0.205629 0.364395 0.036 Uiso 1 1 calc R U . . .
H20C H 0.699596 0.127872 0.409787 0.036 Uiso 1 1 calc R U . . .
C21 C 0.64801(10) 0.27359(15) 0.48707(9) 0.0233(4) Uani 1 1 d . . . . .
H21A H 0.610645 0.325599 0.490500 0.035 Uiso 1 1 calc R U . . .
H21B H 0.692396 0.286593 0.523565 0.035 Uiso 1 1 calc R U . . .
H21C H 0.629312 0.203618 0.493150 0.035 Uiso 1 1 calc R U . . .
C22 C 0.53677(10) 0.36760(15) 0.16357(9) 0.0231(4) Uani 1 1 d . . . . .
H22A H 0.585029 0.402932 0.166741 0.028 Uiso 1 1 calc R U . . .
C23 C 0.52613(11) 0.28808(16) 0.10444(9) 0.0304(5) Uani 1 1 d . . . . .
H23A H 0.566081 0.236969 0.114452 0.046 Uiso 1 1 calc R U . . .
H23B H 0.526339 0.323915 0.060456 0.046 Uiso 1 1 calc R U . . .
H23C H 0.479124 0.252240 0.100407 0.046 Uiso 1 1 calc R U . . .
C24 C 0.47634(12) 0.45083(16) 0.14622(10) 0.0367(5) Uani 1 1 d . . . . .
H24A H 0.483048 0.501693 0.184378 0.055 Uiso 1 1 calc R U . . .
H24B H 0.428253 0.417429 0.140393 0.055 Uiso 1 1 calc R U . . .
H24C H 0.479165 0.486487 0.102820 0.055 Uiso 1 1 calc R U . . .
C25 C 0.80650(9) 0.53603(13) 0.17651(8) 0.0153(3) Uani 1 1 d . . . . .
C26 C 0.76782(9) 0.59901(13) 0.12088(8) 0.0166(4) Uani 1 1 d . . . . .
C27 C 0.80752(10) 0.66181(14) 0.08498(9) 0.0227(4) Uani 1 1 d . . . . .
H27A H 0.781977 0.704475 0.047788 0.027 Uiso 1 1 calc R U . . .
C28 C 0.88341(10) 0.66334(15) 0.10238(9) 0.0269(4) Uani 1 1 d . . . . .
H28A H 0.909804 0.705379 0.076760 0.032 Uiso 1 1 calc R U . . .
C29 C 0.92010(10) 0.60323(16) 0.15722(9) 0.0274(4) Uani 1 1 d . . . . .
H29A H 0.972195 0.604586 0.169107 0.033 Uiso 1 1 calc R U . . .
C30 C 0.88332(9) 0.54024(15) 0.19605(9) 0.0220(4) Uani 1 1 d . . . . .
C31 C 0.68458(9) 0.59702(14) 0.10148(9) 0.0205(4) Uani 1 1 d . . . . .
H31A H 0.667466 0.587488 0.145671 0.025 Uiso 1 1 calc R U . . .
C32 C 0.65681(11) 0.50360(16) 0.05430(10) 0.0287(4) Uani 1 1 d . . . . .
H32A H 0.677201 0.439113 0.077708 0.043 Uiso 1 1 calc R U . . .
H32B H 0.672321 0.510884 0.010193 0.043 Uiso 1 1 calc R U . . .
H32C H 0.603144 0.501014 0.044792 0.043 Uiso 1 1 calc R U . . .
C33 C 0.65039(11) 0.69786(16) 0.06740(10) 0.0319(5) Uani 1 1 d . . . . .
H33A H 0.670023 0.757302 0.097208 0.048 Uiso 1 1 calc R U . . .
H33B H 0.597036 0.694941 0.061489 0.048 Uiso 1 1 calc R U . . .
H33C H 0.662187 0.706041 0.021635 0.048 Uiso 1 1 calc R U . . .
C34 C 0.92801(10) 0.48426(17) 0.25990(10) 0.0324(5) Uani 1 1 d . . . . .
H34A H 0.893321 0.446013 0.282831 0.039 Uiso 1 1 calc R U . . .
C35 C 0.96961(13) 0.5643(2) 0.31184(11) 0.0502(7) Uani 1 1 d . . . . .
H35A H 0.934659 0.612734 0.325073 0.075 Uiso 1 1 calc R U . . .
H35B H 1.003628 0.603154 0.290156 0.075 Uiso 1 1 calc R U . . .
H35C H 0.997226 0.528177 0.353575 0.075 Uiso 1 1 calc R U . . .
C36 C 0.98207(12) 0.4051(2) 0.24185(13) 0.0497(6) Uani 1 1 d . . . . .
H36A H 0.954924 0.350888 0.211423 0.075 Uiso 1 1 calc R U . . .
H36B H 1.010424 0.373151 0.284898 0.075 Uiso 1 1 calc R U . . .
H36C H 1.015451 0.440686 0.217693 0.075 Uiso 1 1 calc R U . . .
C37 C 0.84492(9) 0.44984(14) 0.41450(9) 0.0198(4) Uani 1 1 d . . . . .
H37A H 0.816088 0.393568 0.391647 0.024 Uiso 1 1 calc R U . . .
C38 C 0.91660(9) 0.42910(13) 0.44876(9) 0.0182(4) Uani 1 1 d . . . . .
H38A H 0.935537 0.360296 0.449076 0.022 Uiso 1 1 calc R U . . .
C39 C 0.96086(9) 0.50910(13) 0.48271(8) 0.0168(4) Uani 1 1 d . . . . .
C40 C 0.92832(10) 0.60708(15) 0.48114(10) 0.0294(5) Uani 1 1 d . . . . .
H40A H 0.955479 0.664496 0.504365 0.035 Uiso 1 1 calc R U . . .
C41 C 0.85637(11) 0.61998(16) 0.44559(10) 0.0312(5) Uani 1 1 d . . . . .
H41A H 0.835560 0.687633 0.445233 0.037 Uiso 1 1 calc R U . . .
C42 C 0.63920(10) 0.56586(15) 0.45340(9) 0.0254(4) Uani 1 1 d . . . . .
H42A H 0.688667 0.585974 0.471826 0.030 Uiso 1 1 calc R U . . .
C43 C 0.59618(10) 0.54453(15) 0.50000(9) 0.0251(4) Uani 1 1 d . . . . .
H43A H 0.616054 0.551316 0.548778 0.030 Uiso 1 1 calc R U . . .
C44 C 0.52400(9) 0.51321(13) 0.47578(8) 0.0160(4) Uani 1 1 d . . . . .
C45 C 0.49937(10) 0.50663(15) 0.40384(9) 0.0247(4) Uani 1 1 d . . . . .
H45A H 0.450414 0.485512 0.383971 0.030 Uiso 1 1 calc R U . . .
C46 C 0.54625(10) 0.53090(15) 0.36102(9) 0.0254(4) Uani 1 1 d . . . . .
H46A H 0.527579 0.526449 0.311926 0.030 Uiso 1 1 calc R U . . .
C47 C 0.71712(9) 0.78679(13) 0.35993(9) 0.0189(4) Uani 1 1 d . . . . .
H47A H 0.679732 0.763992 0.381976 0.023 Uiso 1 1 calc R U . . .
C48 C 0.75659(9) 0.87484(13) 0.38604(9) 0.0183(4) Uani 1 1 d . . . . .
H48A H 0.746449 0.910652 0.425075 0.022 Uiso 1 1 calc R U . . .
C49 C 0.81139(9) 0.91046(13) 0.35449(8) 0.0163(4) Uani 1 1 d . . . . .
C50 C 0.82277(9) 0.85461(14) 0.29737(9) 0.0202(4) Uani 1 1 d . . . . .
H50A H 0.859070 0.876500 0.273701 0.024 Uiso 1 1 calc R U . . .
C51 C 0.78088(10) 0.76687(14) 0.27516(9) 0.0217(4) Uani 1 1 d . . . . .
H51A H 0.789848 0.729472 0.236239 0.026 Uiso 1 1 calc R U . . .
C52 C 0.85561(9) 1.00378(13) 0.38098(9) 0.0177(4) Uani 1 1 d . . . . .
C53 C 0.86588(9) 1.08389(13) 0.33645(9) 0.0194(4) Uani 1 1 d . . . . .
H53A H 0.845308 1.079540 0.287655 0.023 Uiso 1 1 calc R U . . .
C54 C 0.90668(9) 1.17010(14) 0.36460(10) 0.0238(4) Uani 1 1 d . . . . .
H54A H 0.911829 1.225404 0.333917 0.029 Uiso 1 1 calc R U . . .
C55 C 0.92932(10) 1.10267(14) 0.47443(10) 0.0254(4) Uani 1 1 d . . . . .
H55A H 0.952084 1.108076 0.522719 0.031 Uiso 1 1 calc R U . . .
C56 C 0.88774(9) 1.01461(14) 0.45189(9) 0.0221(4) Uani 1 1 d . . . . .
H56A H 0.881236 0.962446 0.484264 0.026 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
Na1 N1 2.3974(15) . ?
Na1 N5 2.4697(16) . ?
Na1 N2 2.4775(14) . ?
Na1 N4 2.4946(15) . ?
Na1 N3 2.5338(15) . ?
N1 C1 1.330(2) . ?
N1 C13 1.417(2) . ?
N2 C2 1.325(2) . ?
N2 C25 1.419(2) . ?
N3 C37 1.333(2) . ?
N3 C41 1.342(2) . ?
N4 C46 1.332(2) . ?
N4 C42 1.334(2) . ?
N5 C47 1.338(2) . ?
N5 C51 1.341(2) . ?
N6 C55 1.335(2) . ?
N6 C54 1.339(2) . ?
C1 C2 1.456(2) . ?
C1 C11 1.476(2) . ?
C2 C3 1.485(2) . ?
C3 C4 1.379(2) . ?
C3 C12 1.420(2) . ?
C4 C5 1.422(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.369(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.423(2) . ?
C6 H6B 0.9500 . ?
C7 C12 1.399(2) . ?
C7 C8 1.422(2) . ?
C8 C9 1.371(2) . ?
C8 H8A 0.9500 . ?
C9 C10 1.423(2) . ?
C9 H9A 0.9500 . ?
C10 C11 1.380(2) . ?
C10 H10A 0.9500 . ?
C11 C12 1.421(2) . ?
C13 C18 1.411(2) . ?
C13 C14 1.411(2) . ?
C14 C15 1.392(2) . ?
C14 C19 1.523(2) . ?
C15 C16 1.383(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.378(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.390(2) . ?
C17 H17A 0.9500 . ?
C18 C22 1.524(2) . ?
C19 C21 1.527(2) . ?
C19 C20 1.530(2) . ?
C19 H19A 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.524(3) . ?
C22 C24 1.536(3) . ?
C22 H22A 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.403(2) . ?
C25 C26 1.418(2) . ?
C26 C27 1.392(2) . ?
C26 C31 1.518(2) . ?
C27 C28 1.384(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.374(3) . ?
C28 H28A 0.9500 . ?
C29 C30 1.396(2) . ?
C29 H29A 0.9500 . ?
C30 C34 1.520(3) . ?
C31 C33 1.527(3) . ?
C31 C32 1.531(3) . ?
C31 H31A 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.529(3) . ?
C34 C36 1.531(3) . ?
C34 H34A 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.383(2) . ?
C37 H37A 0.9500 . ?
C38 C39 1.390(2) . ?
C38 H38A 0.9500 . ?
C39 C40 1.393(2) . ?
C39 C39 1.487(3) 3_766 ?
C40 C41 1.379(3) . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9500 . ?
C42 C43 1.379(3) . ?
C42 H42A 0.9500 . ?
C43 C44 1.386(2) . ?
C43 H43A 0.9500 . ?
C44 C45 1.386(2) . ?
C44 C44 1.490(3) 3_666 ?
C45 C46 1.384(2) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C47 C48 1.382(2) . ?
C47 H47A 0.9500 . ?
C48 C49 1.392(2) . ?
C48 H48A 0.9500 . ?
C49 C50 1.389(2) . ?
C49 C52 1.480(2) . ?
C50 C51 1.383(2) . ?
C50 H50A 0.9500 . ?
C51 H51A 0.9500 . ?
C52 C53 1.391(2) . ?
C52 C56 1.393(2) . ?
C53 C54 1.385(2) . ?
C53 H53A 0.9500 . ?
C54 H54A 0.9500 . ?
C55 C56 1.385(2) . ?
C55 H55A 0.9500 . ?
C56 H56A 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
N1 Na1 N5 165.23(5) . . ?
N1 Na1 N2 71.44(5) . . ?
N5 Na1 N2 101.32(5) . . ?
N1 Na1 N4 91.23(5) . . ?
N5 Na1 N4 93.86(5) . . ?
N2 Na1 N4 161.26(5) . . ?
N1 Na1 N3 109.83(5) . . ?
N5 Na1 N3 83.83(5) . . ?
N2 Na1 N3 100.15(5) . . ?
N4 Na1 N3 92.29(5) . . ?
C1 N1 C13 118.41(13) . . ?
C1 N1 Na1 112.86(10) . . ?
C13 N1 Na1 127.63(10) . . ?
C2 N2 C25 120.59(13) . . ?
C2 N2 Na1 110.61(10) . . ?
C25 N2 Na1 128.73(10) . . ?
C37 N3 C41 115.46(15) . . ?
C37 N3 Na1 107.10(11) . . ?
C41 N3 Na1 133.30(12) . . ?
C46 N4 C42 115.49(15) . . ?
C46 N4 Na1 120.30(11) . . ?
C42 N4 Na1 120.80(12) . . ?
C47 N5 C51 116.35(15) . . ?
C47 N5 Na1 116.34(11) . . ?
C51 N5 Na1 119.40(12) . . ?
C55 N6 C54 116.46(16) . . ?
N1 C1 C2 121.83(15) . . ?
N1 C1 C11 130.17(14) . . ?
C2 C1 C11 107.99(13) . . ?
N2 C2 C1 121.33(14) . . ?
N2 C2 C3 131.45(15) . . ?
C1 C2 C3 107.08(14) . . ?
C4 C3 C12 117.57(15) . . ?
C4 C3 C2 135.71(16) . . ?
C12 C3 C2 106.70(14) . . ?
C3 C4 C5 119.05(17) . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 H4A 120.5 . . ?
C6 C5 C4 122.71(16) . . ?
C6 C5 H5A 118.6 . . ?
C4 C5 H5A 118.6 . . ?
C5 C6 C7 119.91(16) . . ?
C5 C6 H6B 120.0 . . ?
C7 C6 H6B 120.0 . . ?
C12 C7 C8 116.37(15) . . ?
C12 C7 C6 116.34(16) . . ?
C8 C7 C6 127.29(16) . . ?
C9 C8 C7 120.07(16) . . ?
C9 C8 H8A 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C8 C9 C10 122.63(16) . . ?
C8 C9 H9A 118.7 . . ?
C10 C9 H9A 118.7 . . ?
C11 C10 C9 118.89(16) . . ?
C11 C10 H10A 120.6 . . ?
C9 C10 H10A 120.6 . . ?
C10 C11 C12 117.86(15) . . ?
C10 C11 C1 135.52(15) . . ?
C12 C11 C1 106.59(14) . . ?
C7 C12 C3 124.31(15) . . ?
C7 C12 C11 124.14(16) . . ?
C3 C12 C11 111.55(14) . . ?
C18 C13 C14 120.18(15) . . ?
C18 C13 N1 119.34(14) . . ?
C14 C13 N1 120.19(14) . . ?
C15 C14 C13 118.78(15) . . ?
C15 C14 C19 121.04(15) . . ?
C13 C14 C19 120.18(14) . . ?
C16 C15 C14 121.19(16) . . ?
C16 C15 H15A 119.4 . . ?
C14 C15 H15A 119.4 . . ?
C17 C16 C15 119.55(16) . . ?
C17 C16 H16A 120.2 . . ?
C15 C16 H16A 120.2 . . ?
C16 C17 C18 121.73(16) . . ?
C16 C17 H17A 119.1 . . ?
C18 C17 H17A 119.1 . . ?
C17 C18 C13 118.49(15) . . ?
C17 C18 C22 119.25(15) . . ?
C13 C18 C22 122.21(15) . . ?
C14 C19 C21 113.22(14) . . ?
C14 C19 C20 111.58(14) . . ?
C21 C19 C20 109.53(14) . . ?
C14 C19 H19A 107.4 . . ?
C21 C19 H19A 107.4 . . ?
C20 C19 H19A 107.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C23 111.94(15) . . ?
C18 C22 C24 111.27(15) . . ?
C23 C22 C24 109.52(15) . . ?
C18 C22 H22A 108.0 . . ?
C23 C22 H22A 108.0 . . ?
C24 C22 H22A 108.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 120.02(15) . . ?
C30 C25 N2 122.19(15) . . ?
C26 C25 N2 117.43(14) . . ?
C27 C26 C25 118.84(15) . . ?
C27 C26 C31 121.28(15) . . ?
C25 C26 C31 119.88(14) . . ?
C28 C27 C26 121.35(17) . . ?
C28 C27 H27A 119.3 . . ?
C26 C27 H27A 119.3 . . ?
C29 C28 C27 119.12(16) . . ?
C29 C28 H28A 120.4 . . ?
C27 C28 H28A 120.4 . . ?
C28 C29 C30 122.17(17) . . ?
C28 C29 H29A 118.9 . . ?
C30 C29 H29A 118.9 . . ?
C29 C30 C25 118.42(16) . . ?
C29 C30 C34 118.50(16) . . ?
C25 C30 C34 122.98(15) . . ?
C26 C31 C33 113.53(15) . . ?
C26 C31 C32 110.62(15) . . ?
C33 C31 C32 110.23(15) . . ?
C26 C31 H31A 107.4 . . ?
C33 C31 H31A 107.4 . . ?
C32 C31 H31A 107.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 C35 109.58(18) . . ?
C30 C34 C36 112.94(17) . . ?
C35 C34 C36 109.65(18) . . ?
C30 C34 H34A 108.2 . . ?
C35 C34 H34A 108.2 . . ?
C36 C34 H34A 108.2 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C37 C38 124.23(16) . . ?
N3 C37 H37A 117.9 . . ?
C38 C37 H37A 117.9 . . ?
C37 C38 C39 119.86(16) . . ?
C37 C38 H38A 120.1 . . ?
C39 C38 H38A 120.1 . . ?
C38 C39 C40 116.41(15) . . ?
C38 C39 C39 121.43(19) . 3_766 ?
C40 C39 C39 122.15(19) . 3_766 ?
C41 C40 C39 119.42(17) . . ?
C41 C40 H40A 120.3 . . ?
C39 C40 H40A 120.3 . . ?
N3 C41 C40 124.58(17) . . ?
N3 C41 H41A 117.7 . . ?
C40 C41 H41A 117.7 . . ?
N4 C42 C43 124.24(17) . . ?
N4 C42 H42A 117.9 . . ?
C43 C42 H42A 117.9 . . ?
C42 C43 C44 120.11(16) . . ?
C42 C43 H43A 119.9 . . ?
C44 C43 H43A 119.9 . . ?
C43 C44 C45 116.01(15) . . ?
C43 C44 C44 122.00(19) . 3_666 ?
C45 C44 C44 121.98(19) . 3_666 ?
C46 C45 C44 119.86(17) . . ?
C46 C45 H45A 120.1 . . ?
C44 C45 H45A 120.1 . . ?
N4 C46 C45 124.29(16) . . ?
N4 C46 H46A 117.9 . . ?
C45 C46 H46A 117.9 . . ?
N5 C47 C48 124.04(16) . . ?
N5 C47 H47A 118.0 . . ?
C48 C47 H47A 118.0 . . ?
C47 C48 C49 119.24(16) . . ?
C47 C48 H48A 120.4 . . ?
C49 C48 H48A 120.4 . . ?
C50 C49 C48 117.17(16) . . ?
C50 C49 C52 121.61(15) . . ?
C48 C49 C52 121.23(15) . . ?
C51 C50 C49 119.56(16) . . ?
C51 C50 H50A 120.2 . . ?
C49 C50 H50A 120.2 . . ?
N5 C51 C50 123.64(16) . . ?
N5 C51 H51A 118.2 . . ?
C50 C51 H51A 118.2 . . ?
C53 C52 C56 117.78(16) . . ?
C53 C52 C49 121.46(15) . . ?
C56 C52 C49 120.75(16) . . ?
C54 C53 C52 118.72(16) . . ?
C54 C53 H53A 120.6 . . ?
C52 C53 H53A 120.6 . . ?
N6 C54 C53 124.13(17) . . ?
N6 C54 H54A 117.9 . . ?
C53 C54 H54A 117.9 . . ?
N6 C55 C56 123.93(17) . . ?
N6 C55 H55A 118.0 . . ?
C56 C55 H55A 118.0 . . ?
C55 C56 C52 118.93(17) . . ?
C55 C56 H56A 120.5 . . ?
C52 C56 H56A 120.5 . . ?

_refine_diff_density_max         0.232
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.051



