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

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

data_RD012_1a
_database_code_depnum_ccdc_archive 'CCDC 1863373'
_audit_update_record             
;
2018-08-22 deposited with the CCDC.
2018-10-26 downloaded from the CCDC.
;

#==============================================================================

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '4(C40 H38 Li N3 O2), 2(C5 H12)'
_chemical_formula_sum            'C170 H176 Li4 N12 O8'
_chemical_formula_weight         2542.98

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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   16.963(2)
_cell_length_b                   17.366(2)
_cell_length_c                   26.321(3)
_cell_angle_alpha                108.8710(10)
_cell_angle_beta                 105.3720(10)
_cell_angle_gamma                92.0090(10)
_cell_volume                     7012.3(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    125(2)
_cell_measurement_reflns_used    9934
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.20

_exptl_crystal_description       'irregular block (cut)'
_exptl_crystal_colour            'dark blue-black'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_F_000             2712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.073
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6335
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS; Bruker 2009'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      125(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            80342
_diffrn_reflns_av_unetI/netI     0.1346
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.247
_diffrn_reflns_theta_max         27.524
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             31611
_reflns_number_gt                13854
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0938P)²+1.4377P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         31611
_refine_ls_number_parameters     2278
_refine_ls_number_restraints     3007
_refine_ls_R_factor_all          0.1945
_refine_ls_R_factor_gt           0.0779
_refine_ls_wR_factor_ref         0.2266
_refine_ls_wR_factor_gt          0.1794
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.1166(4) 0.0901(3) 0.2697(2) 0.0480(16) Uani 1 1 d D . . . .
N1 N 0.22356(18) 0.07473(17) 0.31708(11) 0.0380(7) Uani 1 1 d . . . . .
N2 N 0.29751(17) 0.04940(16) 0.24640(11) 0.0344(7) Uani 1 1 d . . . . .
N3 N 0.15790(18) 0.07118(17) 0.20218(11) 0.0373(7) Uani 1 1 d . . . . .
C1 C 0.2508(2) 0.0892(2) 0.37224(14) 0.0376(8) Uani 1 1 d . . . . .
C2 C 0.3372(2) 0.0867(2) 0.39102(14) 0.0381(9) Uani 1 1 d . . . . .
H1 H 0.369436 0.096284 0.428533 0.046 Uiso 1 1 calc R U . . .
C3 C 0.3651(2) 0.06791(19) 0.34469(13) 0.0338(8) Uani 1 1 d . . . . .
C4 C 0.2932(2) 0.06214(19) 0.29830(13) 0.0341(8) Uani 1 1 d . . . . .
C5 C 0.2365(2) 0.05096(19) 0.20270(13) 0.0341(8) Uani 1 1 d . . . . .
C6 C 0.2457(2) 0.0280(2) 0.14664(13) 0.0362(8) Uani 1 1 d . . . . .
C7 C 0.1709(2) 0.0339(2) 0.11371(14) 0.0431(9) Uani 1 1 d . . . . .
H2 H 0.155822 0.021501 0.074223 0.052 Uiso 1 1 calc R U . . .
C8 C 0.1193(2) 0.0617(2) 0.14863(14) 0.0379(8) Uani 1 1 d D . . . .
C9 C 0.1934(2) 0.1061(2) 0.40661(14) 0.0370(8) Uani 1 1 d . . . . .
C10 C 0.1144(2) 0.0643(2) 0.38610(15) 0.0481(10) Uani 1 1 d . . . . .
H3 H 0.097664 0.022751 0.350033 0.058 Uiso 1 1 calc R U . . .
C11 C 0.0597(3) 0.0824(3) 0.41750(17) 0.0541(11) Uani 1 1 d . . . . .
H4 H 0.005392 0.053545 0.402836 0.065 Uiso 1 1 calc R U . . .
C12 C 0.0834(3) 0.1419(3) 0.46985(19) 0.0607(12) Uani 1 1 d . . . . .
H5 H 0.045281 0.154365 0.491126 0.073 Uiso 1 1 calc R U . . .
C13 C 0.1621(3) 0.1836(3) 0.49169(16) 0.0602(12) Uani 1 1 d . . . . .
H6 H 0.178277 0.224653 0.527987 0.072 Uiso 1 1 calc R U . . .
C14 C 0.2177(3) 0.1657(2) 0.46059(15) 0.0480(10) Uani 1 1 d . . . . .
H7 H 0.272369 0.193797 0.475837 0.058 Uiso 1 1 calc R U . . .
C15 C 0.4501(2) 0.05882(19) 0.34268(14) 0.0332(8) Uani 1 1 d . . . . .
C16 C 0.5164(2) 0.1028(2) 0.38870(14) 0.0393(9) Uani 1 1 d . . . . .
H8 H 0.506114 0.138837 0.421426 0.047 Uiso 1 1 calc R U . . .
C17 C 0.5974(2) 0.0952(2) 0.38788(15) 0.0441(9) Uani 1 1 d . . . . .
H9 H 0.641782 0.125870 0.419764 0.053 Uiso 1 1 calc R U . . .
C18 C 0.6131(2) 0.0430(2) 0.34056(15) 0.0427(9) Uani 1 1 d . . . . .
H10 H 0.668310 0.037238 0.339705 0.051 Uiso 1 1 calc R U . . .
C19 C 0.5481(2) -0.0006(2) 0.29471(16) 0.0417(9) Uani 1 1 d . . . . .
H11 H 0.558909 -0.036120 0.262022 0.050 Uiso 1 1 calc R U . . .
C20 C 0.4668(2) 0.00640(19) 0.29524(14) 0.0365(8) Uani 1 1 d . . . . .
H12 H 0.422745 -0.024592 0.263238 0.044 Uiso 1 1 calc R U . . .
C21 C 0.3185(2) 0.0040(2) 0.12828(13) 0.0340(8) Uani 1 1 d . . . . .
C22 C 0.3987(2) 0.0307(2) 0.16340(14) 0.0347(8) Uani 1 1 d . . . . .
H13 H 0.407511 0.063776 0.201572 0.042 Uiso 1 1 calc R U . . .
C23 C 0.4659(2) 0.0101(2) 0.14377(15) 0.0396(9) Uani 1 1 d . . . . .
H14 H 0.520173 0.029425 0.168389 0.047 Uiso 1 1 calc R U . . .
C24 C 0.4543(2) -0.0384(2) 0.08865(15) 0.0424(9) Uani 1 1 d . . . . .
H15 H 0.500428 -0.052266 0.075153 0.051 Uiso 1 1 calc R U . . .
C25 C 0.3756(3) -0.0666(2) 0.05334(15) 0.0527(11) Uani 1 1 d . . . . .
H16 H 0.367647 -0.100354 0.015429 0.063 Uiso 1 1 calc R U . . .
C26 C 0.3079(2) -0.0464(2) 0.07229(14) 0.0475(10) Uani 1 1 d . . . . .
H17 H 0.253843 -0.066675 0.047413 0.057 Uiso 1 1 calc R U . . .
C27 C 0.0357(9) 0.0829(16) 0.1332(6) 0.039(3) Uani 0.62(2) 1 d D U P A 1
C28 C -0.0030(7) 0.0612(9) 0.0761(5) 0.063(3) Uani 0.62(2) 1 d D U P A 1
H18 H 0.024592 0.033363 0.049847 0.076 Uiso 0.62(2) 1 calc R U P A 1
C29 C -0.0824(7) 0.0802(9) 0.0571(4) 0.068(3) Uani 0.62(2) 1 d D U P A 1
H19 H -0.109882 0.063341 0.018016 0.081 Uiso 0.62(2) 1 calc R U P A 1
C30 C -0.1204(8) 0.1236(8) 0.0954(6) 0.054(3) Uani 0.62(2) 1 d D U P A 1
H20 H -0.173757 0.137744 0.082485 0.065 Uiso 0.62(2) 1 calc R U P A 1
C31 C -0.0823(11) 0.1469(14) 0.1525(6) 0.045(3) Uani 0.62(2) 1 d D U P A 1
H21 H -0.110674 0.172638 0.178760 0.054 Uiso 0.62(2) 1 calc R U P A 1
C32 C -0.0013(10) 0.1318(17) 0.1705(6) 0.037(2) Uani 0.62(2) 1 d D U P A 1
H22 H 0.028816 0.155470 0.209116 0.045 Uiso 0.62(2) 1 calc R U P A 1
C527 C 0.0328(13) 0.074(3) 0.1246(12) 0.040(4) Uani 0.38(2) 1 d D U P A 2
C528 C -0.0203(10) 0.0285(13) 0.0721(8) 0.045(4) Uani 0.38(2) 1 d D U P A 2
H23 H 0.000446 -0.012625 0.047115 0.055 Uiso 0.38(2) 1 calc R U P A 2
C529 C -0.1026(10) 0.0404(14) 0.0542(6) 0.054(4) Uani 0.38(2) 1 d D U P A 2
H24 H -0.136623 0.007605 0.017908 0.064 Uiso 0.38(2) 1 calc R U P A 2
C530 C -0.1341(12) 0.0994(13) 0.0892(9) 0.048(4) Uani 0.38(2) 1 d D U P A 2
H25 H -0.189604 0.109180 0.077130 0.058 Uiso 0.38(2) 1 calc R U P A 2
C531 C -0.0837(17) 0.144(2) 0.1424(10) 0.045(4) Uani 0.38(2) 1 d D U P A 2
H26 H -0.103437 0.188057 0.166314 0.054 Uiso 0.38(2) 1 calc R U P A 2
C532 C -0.0041(19) 0.126(3) 0.1610(11) 0.045(5) Uani 0.38(2) 1 d D U P A 2
H27 H 0.025671 0.150104 0.199627 0.054 Uiso 0.38(2) 1 calc R U P A 2
O1 O 0.0165(4) 0.0142(4) 0.2491(4) 0.0420(19) Uani 0.725(7) 1 d D U P B 1
C33 C -0.0719(4) 0.0040(4) 0.2301(3) 0.0542(17) Uani 0.725(7) 1 d D U P B 1
H28 H -0.092224 0.055569 0.227010 0.065 Uiso 0.725(7) 1 calc R U P B 1
H29 H -0.095593 -0.012453 0.256213 0.065 Uiso 0.725(7) 1 calc R U P B 1
C34 C -0.0947(5) -0.0641(5) 0.1723(4) 0.058(2) Uani 0.725(7) 1 d D U P B 1
H30 H -0.140980 -0.104227 0.168050 0.069 Uiso 0.725(7) 1 calc R U P B 1
H31 H -0.110336 -0.040865 0.141854 0.069 Uiso 0.725(7) 1 calc R U P B 1
C35 C -0.0163(5) -0.1040(5) 0.1716(3) 0.062(2) Uani 0.725(7) 1 d D U P B 1
H32 H -0.028042 -0.164266 0.161104 0.074 Uiso 0.725(7) 1 calc R U P B 1
H33 H 0.009177 -0.092007 0.144765 0.074 Uiso 0.725(7) 1 calc R U P B 1
C36 C 0.0388(4) -0.0664(4) 0.2303(3) 0.0589(19) Uani 0.725(7) 1 d D U P B 1
H34 H 0.029112 -0.097890 0.253954 0.071 Uiso 0.725(7) 1 calc R U P B 1
H35 H 0.097530 -0.064252 0.231147 0.071 Uiso 0.725(7) 1 calc R U P B 1
O501 O 0.0321(9) -0.0073(9) 0.2442(9) 0.034(4) Uani 0.275(7) 1 d D U P B 2
C533 C -0.0400(9) -0.0025(10) 0.2637(6) 0.052(4) Uani 0.275(7) 1 d D U P B 2
H36 H -0.039584 0.053696 0.289439 0.062 Uiso 0.275(7) 1 calc R U P B 2
H37 H -0.041775 -0.041390 0.283958 0.062 Uiso 0.275(7) 1 calc R U P B 2
C534 C -0.1127(10) -0.0245(12) 0.2125(8) 0.068(5) Uani 0.275(7) 1 d D U P B 2
H38 H -0.124816 0.023464 0.200601 0.082 Uiso 0.275(7) 1 calc R U P B 2
H39 H -0.162431 -0.046617 0.218877 0.082 Uiso 0.275(7) 1 calc R U P B 2
C535 C -0.0836(13) -0.0894(16) 0.1701(11) 0.066(5) Uani 0.275(7) 1 d D U P B 2
H40 H -0.107125 -0.145008 0.165657 0.079 Uiso 0.275(7) 1 calc R U P B 2
H41 H -0.099984 -0.082109 0.133121 0.079 Uiso 0.275(7) 1 calc R U P B 2
C536 C 0.0087(12) -0.0776(11) 0.1935(9) 0.050(4) Uani 0.275(7) 1 d D U P B 2
H42 H 0.027313 -0.126954 0.201603 0.060 Uiso 0.275(7) 1 calc R U P B 2
H43 H 0.034747 -0.068896 0.165949 0.060 Uiso 0.275(7) 1 calc R U P B 2
O2 O 0.1020(9) 0.2019(5) 0.3090(11) 0.059(3) Uani 0.664(14) 1 d D U P B 1
C37 C 0.0431(8) 0.2405(8) 0.3350(8) 0.054(3) Uani 0.664(14) 1 d D U P B 1
H44 H 0.037967 0.219124 0.364708 0.065 Uiso 0.664(14) 1 calc R U P B 1
H45 H -0.011696 0.230544 0.306922 0.065 Uiso 0.664(14) 1 calc R U P B 1
C38 C 0.0754(6) 0.3314(6) 0.3598(5) 0.081(3) Uani 0.664(14) 1 d D U P B 1
H46 H 0.034466 0.363468 0.344476 0.097 Uiso 0.664(14) 1 calc R U P B 1
H47 H 0.087598 0.351242 0.401189 0.097 Uiso 0.664(14) 1 calc R U P B 1
C39 C 0.1523(6) 0.3394(5) 0.3435(6) 0.078(3) Uani 0.664(14) 1 d D U P B 1
H48 H 0.194682 0.381934 0.373987 0.094 Uiso 0.664(14) 1 calc R U P B 1
H49 H 0.140898 0.353757 0.309011 0.094 Uiso 0.664(14) 1 calc R U P B 1
C40 C 0.1804(6) 0.2550(5) 0.3333(5) 0.059(3) Uani 0.664(14) 1 d D U P B 1
H50 H 0.214064 0.244127 0.306861 0.071 Uiso 0.664(14) 1 calc R U P B 1
H51 H 0.212313 0.248775 0.368826 0.071 Uiso 0.664(14) 1 calc R U P B 1
O502 O 0.1017(19) 0.2061(9) 0.305(2) 0.054(4) Uani 0.336(14) 1 d D U P B 2
C537 C 0.0447(16) 0.2470(19) 0.3338(16) 0.066(6) Uani 0.336(14) 1 d D U P B 2
H52 H 0.017542 0.209576 0.347430 0.079 Uiso 0.336(14) 1 calc R U P B 2
H53 H 0.001608 0.264721 0.307921 0.079 Uiso 0.336(14) 1 calc R U P B 2
C538 C 0.0945(11) 0.3208(13) 0.3828(8) 0.075(5) Uani 0.336(14) 1 d D U P B 2
H54 H 0.068294 0.370959 0.383144 0.090 Uiso 0.336(14) 1 calc R U P B 2
H55 H 0.099300 0.312257 0.418811 0.090 Uiso 0.336(14) 1 calc R U P B 2
C539 C 0.1765(11) 0.3280(11) 0.3737(7) 0.075(4) Uani 0.336(14) 1 d D U P B 2
H56 H 0.218052 0.309981 0.400354 0.091 Uiso 0.336(14) 1 calc R U P B 2
H57 H 0.194922 0.385337 0.378651 0.091 Uiso 0.336(14) 1 calc R U P B 2
C540 C 0.1646(14) 0.2724(14) 0.3142(7) 0.069(5) Uani 0.336(14) 1 d D U P B 2
H58 H 0.145429 0.301761 0.287502 0.083 Uiso 0.336(14) 1 calc R U P B 2
H59 H 0.216477 0.251010 0.309437 0.083 Uiso 0.336(14) 1 calc R U P B 2
Li2 Li 0.1543(4) 0.7177(4) 0.2559(3) 0.0570(18) Uani 1 1 d D . . . .
N4 N 0.05525(18) 0.66830(17) 0.18885(11) 0.0386(7) Uani 1 1 d . . . . .
N5 N -0.04337(18) 0.73653(16) 0.23512(11) 0.0377(7) Uani 1 1 d . . . . .
N6 N 0.09090(19) 0.78389(17) 0.30681(11) 0.0413(7) Uani 1 1 d . . . . .
C41 C 0.0463(2) 0.6254(2) 0.13431(14) 0.0378(9) Uani 1 1 d . . . . .
C42 C -0.0354(2) 0.6205(2) 0.10037(15) 0.0413(9) Uani 1 1 d . . . . .
H60 H -0.055318 0.594459 0.060776 0.050 Uiso 1 1 calc R U . . .
C43 C -0.0802(2) 0.6598(2) 0.13467(14) 0.0376(8) Uani 1 1 d . . . . .
C44 C -0.0221(2) 0.69086(19) 0.19065(14) 0.0364(8) Uani 1 1 d . . . . .
C45 C 0.0051(2) 0.7770(2) 0.28675(14) 0.0376(9) Uani 1 1 d . . . . .
C46 C -0.0275(2) 0.8250(2) 0.33134(14) 0.0393(9) Uani 1 1 d . . . . .
C47 C 0.0397(2) 0.8596(2) 0.37686(14) 0.0418(9) Uani 1 1 d . . . . .
H61 H 0.038935 0.894068 0.413013 0.050 Uiso 1 1 calc R U . . .
C48 C 0.1108(2) 0.8350(2) 0.36068(14) 0.0416(9) Uani 1 1 d D . . . .
C49 C 0.1132(2) 0.5872(2) 0.11406(14) 0.0401(9) Uani 1 1 d . . . . .
C50 C 0.1818(2) 0.5714(2) 0.14978(16) 0.0520(10) Uani 1 1 d . . . . .
H62 H 0.185218 0.583768 0.188245 0.062 Uiso 1 1 calc R U . . .
C51 C 0.2457(3) 0.5379(3) 0.13009(18) 0.0637(12) Uani 1 1 d . . . . .
H63 H 0.293195 0.529078 0.155277 0.076 Uiso 1 1 calc R U . . .
C52 C 0.2403(3) 0.5174(3) 0.07399(18) 0.0589(11) Uani 1 1 d . . . . .
H64 H 0.283710 0.493821 0.060470 0.071 Uiso 1 1 calc R U . . .
C53 C 0.1727(3) 0.5311(2) 0.03788(17) 0.0539(11) Uani 1 1 d . . . . .
H65 H 0.168912 0.516638 -0.000806 0.065 Uiso 1 1 calc R U . . .
C54 C 0.1094(2) 0.5661(2) 0.05775(15) 0.0459(9) Uani 1 1 d . . . . .
H66 H 0.062767 0.575885 0.032396 0.055 Uiso 1 1 calc R U . . .
C55 C -0.1681(2) 0.6691(2) 0.11711(14) 0.0389(9) Uani 1 1 d . . . . .
C56 C -0.2044(3) 0.6683(2) 0.06260(16) 0.0561(11) Uani 1 1 d . . . . .
H67 H -0.171753 0.662429 0.037656 0.067 Uiso 1 1 calc R U . . .
C57 C -0.2873(3) 0.6759(3) 0.04436(17) 0.0640(12) Uani 1 1 d . . . . .
H68 H -0.310882 0.675388 0.007233 0.077 Uiso 1 1 calc R U . . .
C58 C -0.3350(3) 0.6841(2) 0.07975(18) 0.0565(11) Uani 1 1 d . . . . .
H69 H -0.391800 0.689342 0.067093 0.068 Uiso 1 1 calc R U . . .
C59 C -0.3016(2) 0.6848(2) 0.13330(17) 0.0478(10) Uani 1 1 d . . . . .
H70 H -0.335210 0.690514 0.157684 0.057 Uiso 1 1 calc R U . . .
C60 C -0.2181(2) 0.6771(2) 0.15210(15) 0.0425(9) Uani 1 1 d . . . . .
H71 H -0.195340 0.677284 0.189246 0.051 Uiso 1 1 calc R U . . .
C61 C -0.1139(2) 0.83529(19) 0.32960(14) 0.0383(9) Uani 1 1 d . . . . .
C62 C -0.1739(2) 0.8310(2) 0.28099(15) 0.0447(9) Uani 1 1 d . . . . .
H72 H -0.159829 0.820755 0.246996 0.054 Uiso 1 1 calc R U . . .
C63 C -0.2547(3) 0.8417(2) 0.28163(16) 0.0477(10) Uani 1 1 d . . . . .
H73 H -0.295465 0.836902 0.247715 0.057 Uiso 1 1 calc R U . . .
C64 C -0.2764(3) 0.8589(2) 0.33019(16) 0.0505(10) Uani 1 1 d . . . . .
H74 H -0.331667 0.866325 0.330134 0.061 Uiso 1 1 calc R U . . .
C65 C -0.2172(3) 0.8654(2) 0.37919(17) 0.0556(11) Uani 1 1 d . . . . .
H75 H -0.231385 0.878154 0.413316 0.067 Uiso 1 1 calc R U . . .
C66 C -0.1372(3) 0.8533(2) 0.37878(16) 0.0529(11) Uani 1 1 d . . . . .
H76 H -0.097052 0.857401 0.412806 0.063 Uiso 1 1 calc R U . . .
C67 C 0.1984(5) 0.8594(12) 0.3961(5) 0.042(3) Uani 0.71(2) 1 d D U P C 1
C68 C 0.2152(8) 0.9260(14) 0.4463(6) 0.040(3) Uani 0.71(2) 1 d D U P C 1
H77 H 0.171398 0.953793 0.456399 0.048 Uiso 0.71(2) 1 calc R U P C 1
C69 C 0.2948(8) 0.9518(14) 0.4815(6) 0.049(3) Uani 0.71(2) 1 d D U P C 1
H78 H 0.305437 0.999041 0.514336 0.059 Uiso 0.71(2) 1 calc R U P C 1
C70 C 0.3591(7) 0.9102(7) 0.4696(4) 0.050(3) Uani 0.71(2) 1 d D U P C 1
H79 H 0.413209 0.927483 0.494880 0.060 Uiso 0.71(2) 1 calc R U P C 1
C71 C 0.3444(5) 0.8438(8) 0.4213(3) 0.055(2) Uani 0.71(2) 1 d D U P C 1
H80 H 0.388528 0.815466 0.412312 0.067 Uiso 0.71(2) 1 calc R U P C 1
C72 C 0.2647(5) 0.8182(7) 0.3853(3) 0.052(2) Uani 0.71(2) 1 d D U P C 1
H81 H 0.254977 0.771142 0.352398 0.063 Uiso 0.71(2) 1 calc R U P C 1
C567 C 0.1925(9) 0.870(3) 0.4002(14) 0.044(5) Uani 0.29(2) 1 d D U P C 2
C568 C 0.2072(17) 0.926(3) 0.4542(13) 0.036(5) Uani 0.29(2) 1 d D U P C 2
H82 H 0.162393 0.945469 0.467869 0.043 Uiso 0.29(2) 1 calc R U P C 2
C569 C 0.2874(17) 0.954(3) 0.4879(13) 0.037(4) Uani 0.29(2) 1 d D U P C 2
H83 H 0.297955 0.988353 0.526063 0.044 Uiso 0.29(2) 1 calc R U P C 2
C570 C 0.3522(16) 0.9331(15) 0.4660(9) 0.044(5) Uani 0.29(2) 1 d D U P C 2
H84 H 0.407204 0.955424 0.488328 0.053 Uiso 0.29(2) 1 calc R U P C 2
C571 C 0.3373(11) 0.8796(16) 0.4120(9) 0.060(5) Uani 0.29(2) 1 d D U P C 2
H85 H 0.382325 0.861279 0.398412 0.071 Uiso 0.29(2) 1 calc R U P C 2
C572 C 0.2574(12) 0.8520(16) 0.3771(9) 0.060(5) Uani 0.29(2) 1 d D U P C 2
H86 H 0.247136 0.821171 0.338391 0.072 Uiso 0.29(2) 1 calc R U P C 2
O3 O 0.1955(7) 0.6353(8) 0.2892(6) 0.061(2) Uani 0.724(15) 1 d D U P D 1
C73 C 0.2751(6) 0.6108(10) 0.3090(6) 0.072(4) Uani 0.724(15) 1 d D U P D 1
H87 H 0.311332 0.656058 0.341488 0.087 Uiso 0.724(15) 1 calc R U P D 1
H88 H 0.302294 0.594592 0.278899 0.087 Uiso 0.724(15) 1 calc R U P D 1
C74 C 0.2565(5) 0.5385(6) 0.3260(5) 0.088(3) Uani 0.724(15) 1 d D U P D 1
H89 H 0.268495 0.487423 0.300383 0.105 Uiso 0.724(15) 1 calc R U P D 1
H90 H 0.290623 0.547139 0.364759 0.105 Uiso 0.724(15) 1 calc R U P D 1
C75 C 0.1678(5) 0.5327(7) 0.3224(5) 0.089(3) Uani 0.724(15) 1 d D U P D 1
H91 H 0.140061 0.476502 0.298861 0.107 Uiso 0.724(15) 1 calc R U P D 1
H92 H 0.161062 0.544902 0.360358 0.107 Uiso 0.724(15) 1 calc R U P D 1
C76 C 0.1337(5) 0.5880(7) 0.2993(5) 0.084(3) Uani 0.724(15) 1 d D U P D 1
H93 H 0.107128 0.625400 0.325050 0.101 Uiso 0.724(15) 1 calc R U P D 1
H94 H 0.090679 0.558665 0.263514 0.101 Uiso 0.724(15) 1 calc R U P D 1
O503 O 0.200(2) 0.6269(19) 0.2817(15) 0.055(5) Uani 0.276(15) 1 d D U P D 2
C573 C 0.2752(17) 0.597(3) 0.3049(17) 0.067(6) Uani 0.276(15) 1 d D U P D 2
H95 H 0.322703 0.640652 0.318570 0.081 Uiso 0.276(15) 1 calc R U P D 2
H96 H 0.285738 0.549385 0.275629 0.081 Uiso 0.276(15) 1 calc R U P D 2
C574 C 0.2649(13) 0.5720(19) 0.3527(12) 0.090(5) Uani 0.276(15) 1 d D U P D 2
H97 H 0.276822 0.514960 0.347344 0.108 Uiso 0.276(15) 1 calc R U P D 2
H98 H 0.302624 0.608898 0.388848 0.108 Uiso 0.276(15) 1 calc R U P D 2
C575 C 0.1768(12) 0.5786(18) 0.3519(12) 0.080(4) Uani 0.276(15) 1 d D U P D 2
H99 H 0.144132 0.523507 0.336506 0.096 Uiso 0.276(15) 1 calc R U P D 2
H100 H 0.172962 0.606826 0.390227 0.096 Uiso 0.276(15) 1 calc R U P D 2
C576 C 0.1477(14) 0.6258(17) 0.3163(12) 0.082(6) Uani 0.276(15) 1 d D U P D 2
H101 H 0.091012 0.601868 0.292056 0.098 Uiso 0.276(15) 1 calc R U P D 2
H102 H 0.145857 0.682776 0.339804 0.098 Uiso 0.276(15) 1 calc R U P D 2
O4 O 0.2504(3) 0.7722(3) 0.2457(2) 0.0484(14) Uani 0.640(7) 1 d D U P D 1
C77 C 0.2240(6) 0.8477(5) 0.2410(4) 0.073(2) Uani 0.640(7) 1 d D U P D 1
H103 H 0.269051 0.893880 0.262478 0.088 Uiso 0.640(7) 1 calc R U P D 1
H104 H 0.175802 0.859793 0.255310 0.088 Uiso 0.640(7) 1 calc R U P D 1
C78 C 0.2013(8) 0.8347(7) 0.1789(4) 0.073(3) Uani 0.640(7) 1 d D U P D 1
H105 H 0.208483 0.887227 0.172454 0.088 Uiso 0.640(7) 1 calc R U P D 1
H106 H 0.143709 0.808156 0.159575 0.088 Uiso 0.640(7) 1 calc R U P D 1
C79 C 0.2624(8) 0.7782(10) 0.1592(4) 0.056(3) Uani 0.640(7) 1 d D U P D 1
H107 H 0.304158 0.807732 0.149657 0.067 Uiso 0.640(7) 1 calc R U P D 1
H108 H 0.233620 0.729814 0.125986 0.067 Uiso 0.640(7) 1 calc R U P D 1
C80 C 0.3025(4) 0.7526(5) 0.2095(3) 0.0556(19) Uani 0.640(7) 1 d D U P D 1
H109 H 0.306474 0.693012 0.196976 0.067 Uiso 0.640(7) 1 calc R U P D 1
H110 H 0.358601 0.782882 0.229321 0.067 Uiso 0.640(7) 1 calc R U P D 1
O504 O 0.2107(5) 0.7907(6) 0.2266(3) 0.041(2) Uani 0.360(7) 1 d D U P D 2
C577 C 0.1867(12) 0.8093(12) 0.1749(7) 0.058(4) Uani 0.360(7) 1 d D U P D 2
H111 H 0.181375 0.868314 0.183107 0.070 Uiso 0.360(7) 1 calc R U P D 2
H112 H 0.133369 0.776735 0.149811 0.070 Uiso 0.360(7) 1 calc R U P D 2
C578 C 0.2548(12) 0.787(2) 0.1478(8) 0.060(4) Uani 0.360(7) 1 d D U P D 2
H113 H 0.242279 0.729324 0.121197 0.071 Uiso 0.360(7) 1 calc R U P D 2
H114 H 0.263298 0.823882 0.127572 0.071 Uiso 0.360(7) 1 calc R U P D 2
C579 C 0.3288(7) 0.7965(9) 0.1968(5) 0.072(4) Uani 0.360(7) 1 d D U P D 2
H115 H 0.369922 0.842088 0.201547 0.086 Uiso 0.360(7) 1 calc R U P D 2
H116 H 0.354880 0.745481 0.190860 0.086 Uiso 0.360(7) 1 calc R U P D 2
C580 C 0.2983(6) 0.8150(9) 0.2480(5) 0.067(4) Uani 0.360(7) 1 d D U P D 2
H117 H 0.324333 0.783461 0.271830 0.080 Uiso 0.360(7) 1 calc R U P D 2
H118 H 0.311175 0.874257 0.270598 0.080 Uiso 0.360(7) 1 calc R U P D 2
Li3 Li 0.8160(4) 0.4197(3) 0.2493(2) 0.0483(16) Uani 1 1 d D . . . .
N7 N 0.85657(17) 0.38373(16) 0.31551(11) 0.0339(7) Uani 1 1 d . . . . .
N8 N 0.79272(16) 0.24047(16) 0.26766(11) 0.0322(6) Uani 1 1 d . . . . .
N9 N 0.75500(16) 0.31009(16) 0.19996(11) 0.0327(6) Uani 1 1 d . . . . .
C81 C 0.8934(2) 0.4262(2) 0.36981(13) 0.0345(8) Uani 1 1 d . . . . .
C82 C 0.8953(2) 0.37631(19) 0.40343(14) 0.0358(8) Uani 1 1 d . . . . .
H119 H 0.917098 0.393737 0.443118 0.043 Uiso 1 1 calc R U . . .
C83 C 0.8601(2) 0.2987(2) 0.36844(13) 0.0332(8) Uani 1 1 d . . . . .
C84 C 0.8349(2) 0.30414(19) 0.31309(13) 0.0316(8) Uani 1 1 d . . . . .
C85 C 0.7581(2) 0.24160(19) 0.21671(13) 0.0314(8) Uani 1 1 d . . . . .
C86 C 0.7172(2) 0.16880(19) 0.16884(13) 0.0322(8) Uani 1 1 d . . . . .
C87 C 0.6929(2) 0.19559(19) 0.12399(14) 0.0337(8) Uani 1 1 d . . . . .
H120 H 0.665480 0.162661 0.086154 0.040 Uiso 1 1 calc R U . . .
C88 C 0.7166(2) 0.2819(2) 0.14501(14) 0.0334(8) Uani 1 1 d . . . . .
C89 C 0.9278(2) 0.51311(19) 0.39001(13) 0.0345(8) Uani 1 1 d . . . . .
C90 C 0.9483(2) 0.5497(2) 0.35429(15) 0.0408(9) Uani 1 1 d . . . . .
H121 H 0.942277 0.517308 0.316355 0.049 Uiso 1 1 calc R U . . .
C91 C 0.9773(2) 0.6322(2) 0.37340(15) 0.0444(9) Uani 1 1 d . . . . .
H122 H 0.989583 0.656287 0.348249 0.053 Uiso 1 1 calc R U . . .
C92 C 0.9886(2) 0.6805(2) 0.42892(15) 0.0429(9) Uani 1 1 d . . . . .
H123 H 1.009395 0.737132 0.442005 0.052 Uiso 1 1 calc R U . . .
C93 C 0.9693(2) 0.6454(2) 0.46492(15) 0.0454(9) Uani 1 1 d . . . . .
H124 H 0.976149 0.678072 0.502932 0.054 Uiso 1 1 calc R U . . .
C94 C 0.9399(2) 0.5626(2) 0.44565(14) 0.0417(9) Uani 1 1 d . . . . .
H125 H 0.927727 0.538921 0.471029 0.050 Uiso 1 1 calc R U . . .
C95 C 0.8500(2) 0.2266(2) 0.38538(14) 0.0335(8) Uani 1 1 d . . . . .
C96 C 0.8431(2) 0.2376(2) 0.43876(14) 0.0407(9) Uani 1 1 d . . . . .
H126 H 0.843538 0.291471 0.463564 0.049 Uiso 1 1 calc R U . . .
C97 C 0.8358(2) 0.1717(2) 0.45617(15) 0.0472(10) Uani 1 1 d . . . . .
H127 H 0.831759 0.180632 0.492921 0.057 Uiso 1 1 calc R U . . .
C98 C 0.8341(2) 0.0929(2) 0.42098(15) 0.0454(10) Uani 1 1 d . . . . .
H128 H 0.828148 0.047584 0.432973 0.054 Uiso 1 1 calc R U . . .
C99 C 0.8412(2) 0.0807(2) 0.36782(15) 0.0411(9) Uani 1 1 d . . . . .
H129 H 0.840853 0.026701 0.343322 0.049 Uiso 1 1 calc R U . . .
C100 C 0.8489(2) 0.1470(2) 0.35013(14) 0.0368(8) Uani 1 1 d . . . . .
H130 H 0.853561 0.137777 0.313507 0.044 Uiso 1 1 calc R U . . .
C101 C 0.7058(2) 0.08294(19) 0.16666(13) 0.0324(8) Uani 1 1 d . . . . .
C102 C 0.7059(2) 0.0641(2) 0.21454(14) 0.0379(8) Uani 1 1 d . . . . .
H131 H 0.713429 0.107077 0.249387 0.045 Uiso 1 1 calc R U . . .
C103 C 0.6951(2) -0.0166(2) 0.21122(15) 0.0459(10) Uani 1 1 d . . . . .
H132 H 0.696105 -0.028511 0.244144 0.055 Uiso 1 1 calc R U . . .
C104 C 0.6829(2) -0.0798(2) 0.16154(15) 0.0445(9) Uani 1 1 d . . . . .
H133 H 0.675023 -0.135079 0.159998 0.053 Uiso 1 1 calc R U . . .
C105 C 0.6820(2) -0.0628(2) 0.11326(15) 0.0425(9) Uani 1 1 d . . . . .
H134 H 0.673565 -0.106206 0.078520 0.051 Uiso 1 1 calc R U . . .
C106 C 0.6937(2) 0.0184(2) 0.11636(14) 0.0387(9) Uani 1 1 d . . . . .
H135 H 0.693337 0.030013 0.083430 0.046 Uiso 1 1 calc R U . . .
C107 C 0.7037(2) 0.3371(2) 0.11199(14) 0.0344(8) Uani 1 1 d . . . . .
C108 C 0.7168(2) 0.3145(2) 0.05946(14) 0.0402(9) Uani 1 1 d . . . . .
H136 H 0.730763 0.261380 0.043506 0.048 Uiso 1 1 calc R U . . .
C109 C 0.7097(2) 0.3683(2) 0.03017(15) 0.0487(10) Uani 1 1 d . . . . .
H137 H 0.720433 0.352599 -0.005193 0.058 Uiso 1 1 calc R U . . .
C110 C 0.6871(2) 0.4450(2) 0.05223(16) 0.0493(10) Uani 1 1 d . . . . .
H138 H 0.682907 0.482330 0.032353 0.059 Uiso 1 1 calc R U . . .
C111 C 0.6707(2) 0.4670(2) 0.10325(16) 0.0453(9) Uani 1 1 d . . . . .
H139 H 0.653218 0.518826 0.117852 0.054 Uiso 1 1 calc R U . . .
C112 C 0.6795(2) 0.4140(2) 0.13332(14) 0.0385(8) Uani 1 1 d . . . . .
H140 H 0.669050 0.430174 0.168760 0.046 Uiso 1 1 calc R U . . .
O5 O 0.90358(17) 0.44098(15) 0.21631(10) 0.0525(7) Uani 1 1 d D . . . .
C113 C 0.9076(3) 0.4831(2) 0.17736(16) 0.0565(11) Uani 1 1 d D U . . .
H141 H 0.934937 0.540277 0.197923 0.068 Uiso 1 1 calc R U . . .
H142 H 0.851505 0.484330 0.154132 0.068 Uiso 1 1 calc R U . . .
C114 C 0.9573(3) 0.4345(3) 0.1410(2) 0.0824(15) Uani 1 1 d D U . . .
H143 H 0.932271 0.428417 0.101111 0.099 Uiso 1 1 calc R U . . .
H144 H 1.014788 0.461768 0.153415 0.099 Uiso 1 1 calc R U . . .
C115 C 0.9546(3) 0.3521(3) 0.14877(19) 0.0733(13) Uani 1 1 d D U . . .
H145 H 0.904324 0.314800 0.122754 0.088 Uiso 1 1 calc R U . . .
H146 H 1.003876 0.325656 0.143258 0.088 Uiso 1 1 calc R U . . .
C116 C 0.9534(3) 0.3754(2) 0.20776(17) 0.0581(11) Uani 1 1 d D U . . .
H147 H 0.929309 0.328104 0.214444 0.070 Uiso 1 1 calc R U . . .
H148 H 1.010046 0.393964 0.233648 0.070 Uiso 1 1 calc R U . . .
O6 O 0.7504(16) 0.5105(9) 0.2725(11) 0.053(4) Uani 0.510(12) 1 d D U P E 1
C117 C 0.7051(15) 0.5190(8) 0.3134(9) 0.073(4) Uani 0.510(12) 1 d D U P E 1
H149 H 0.723873 0.483731 0.335999 0.088 Uiso 0.510(12) 1 calc R U P E 1
H150 H 0.645263 0.502935 0.294261 0.088 Uiso 0.510(12) 1 calc R U P E 1
C118 C 0.7225(8) 0.6075(6) 0.3499(5) 0.077(3) Uani 0.510(12) 1 d D U P E 1
H151 H 0.675190 0.624794 0.364229 0.092 Uiso 0.510(12) 1 calc R U P E 1
H152 H 0.772214 0.617261 0.382192 0.092 Uiso 0.510(12) 1 calc R U P E 1
C119 C 0.7353(9) 0.6513(6) 0.3145(6) 0.089(3) Uani 0.510(12) 1 d D U P E 1
H153 H 0.781157 0.696783 0.335393 0.107 Uiso 0.510(12) 1 calc R U P E 1
H154 H 0.684868 0.674521 0.300825 0.107 Uiso 0.510(12) 1 calc R U P E 1
C120 C 0.7562(12) 0.5902(8) 0.2658(6) 0.071(4) Uani 0.510(12) 1 d D U P E 1
H155 H 0.717116 0.588039 0.229794 0.085 Uiso 0.510(12) 1 calc R U P E 1
H156 H 0.812743 0.606376 0.265710 0.085 Uiso 0.510(12) 1 calc R U P E 1
O506 O 0.7680(18) 0.5183(10) 0.2704(12) 0.053(4) Uani 0.490(12) 1 d D U P E 2
C617 C 0.7163(16) 0.5266(8) 0.3065(10) 0.070(4) Uani 0.490(12) 1 d D U P E 2
H157 H 0.744740 0.514727 0.340599 0.084 Uiso 0.490(12) 1 calc R U P E 2
H158 H 0.664219 0.488675 0.286799 0.084 Uiso 0.490(12) 1 calc R U P E 2
C618 C 0.6999(9) 0.6136(7) 0.3212(6) 0.069(3) Uani 0.490(12) 1 d D U P E 2
H159 H 0.740775 0.649644 0.356244 0.083 Uiso 0.490(12) 1 calc R U P E 2
H160 H 0.643591 0.619181 0.324734 0.083 Uiso 0.490(12) 1 calc R U P E 2
C619 C 0.7099(8) 0.6312(7) 0.2698(6) 0.083(3) Uani 0.490(12) 1 d D U P E 2
H161 H 0.659285 0.608870 0.237734 0.099 Uiso 0.490(12) 1 calc R U P E 2
H162 H 0.721292 0.690968 0.278193 0.099 Uiso 0.490(12) 1 calc R U P E 2
C620 C 0.7806(9) 0.5896(9) 0.2570(8) 0.061(3) Uani 0.490(12) 1 d D U P E 2
H163 H 0.777857 0.575772 0.216915 0.073 Uiso 0.490(12) 1 calc R U P E 2
H164 H 0.833964 0.623344 0.280789 0.073 Uiso 0.490(12) 1 calc R U P E 2
Li4 Li 0.4511(3) 0.3746(3) 0.2329(2) 0.0392(14) Uani 1 1 d D . . . .
N10 N 0.46421(16) 0.43071(15) 0.18048(10) 0.0307(6) Uani 1 1 d . . . . .
N11 N 0.47835(16) 0.56797(15) 0.24930(10) 0.0285(6) Uani 1 1 d . . . . .
N12 N 0.45906(16) 0.47466(15) 0.29890(11) 0.0315(6) Uani 1 1 d . . . . .
C121 C 0.4630(2) 0.40590(19) 0.12641(13) 0.0316(8) Uani 1 1 d . . . . .
C122 C 0.46969(19) 0.47419(19) 0.10789(13) 0.0312(8) Uani 1 1 d . . . . .
H165 H 0.469613 0.471204 0.071198 0.037 Uiso 1 1 calc R U . . .
C123 C 0.47621(19) 0.54423(19) 0.15225(13) 0.0299(7) Uani 1 1 d . . . . .
C124 C 0.47281(19) 0.51624(19) 0.19868(13) 0.0286(7) Uani 1 1 d . . . . .
C125 C 0.4748(2) 0.55130(19) 0.29484(13) 0.0305(8) Uani 1 1 d . . . . .
C126 C 0.4887(2) 0.61496(19) 0.34877(13) 0.0302(7) Uani 1 1 d . . . . .
C127 C 0.4808(2) 0.57530(19) 0.38457(14) 0.0355(8) Uani 1 1 d . . . . .
H166 H 0.487122 0.600192 0.423543 0.043 Uiso 1 1 calc R U . . .
C128 C 0.4615(2) 0.49027(19) 0.35308(13) 0.0328(8) Uani 1 1 d D . . . .
C129 C 0.4585(2) 0.31933(19) 0.09290(13) 0.0335(8) Uani 1 1 d . . . . .
C130 C 0.4241(2) 0.2568(2) 0.10588(14) 0.0474(10) Uani 1 1 d . . . . .
H167 H 0.401142 0.270454 0.136400 0.057 Uiso 1 1 calc R U . . .
C131 C 0.4228(3) 0.1750(2) 0.07500(15) 0.0492(10) Uani 1 1 d . . . . .
H168 H 0.399363 0.133183 0.084617 0.059 Uiso 1 1 calc R U . . .
C132 C 0.4555(2) 0.1541(2) 0.03020(14) 0.0438(9) Uani 1 1 d . . . . .
H169 H 0.455911 0.098052 0.009676 0.053 Uiso 1 1 calc R U . . .
C133 C 0.4875(2) 0.2148(2) 0.01553(14) 0.0405(9) Uani 1 1 d . . . . .
H170 H 0.508327 0.200535 -0.015960 0.049 Uiso 1 1 calc R U . . .
C134 C 0.4894(2) 0.2967(2) 0.04640(13) 0.0358(8) Uani 1 1 d . . . . .
H171 H 0.511972 0.338073 0.035968 0.043 Uiso 1 1 calc R U . . .
C135 C 0.48113(19) 0.62901(19) 0.15261(13) 0.0306(7) Uani 1 1 d . . . . .
C136 C 0.4468(2) 0.6449(2) 0.10341(15) 0.0401(9) Uani 1 1 d . . . . .
H172 H 0.419972 0.600508 0.069862 0.048 Uiso 1 1 calc R U . . .
C137 C 0.4508(2) 0.7236(2) 0.10243(16) 0.0482(10) Uani 1 1 d . . . . .
H173 H 0.425927 0.733134 0.068537 0.058 Uiso 1 1 calc R U . . .
C138 C 0.4912(2) 0.7893(2) 0.15086(16) 0.0525(11) Uani 1 1 d . . . . .
H174 H 0.494742 0.843707 0.150192 0.063 Uiso 1 1 calc R U . . .
C139 C 0.5257(2) 0.7743(2) 0.19958(16) 0.0506(10) Uani 1 1 d . . . . .
H175 H 0.552806 0.818903 0.232925 0.061 Uiso 1 1 calc R U . . .
C140 C 0.5217(2) 0.6954(2) 0.20087(14) 0.0392(9) Uani 1 1 d . . . . .
H176 H 0.546705 0.686292 0.234882 0.047 Uiso 1 1 calc R U . . .
C141 C 0.5081(2) 0.70469(19) 0.36330(13) 0.0312(8) Uani 1 1 d . . . . .
C142 C 0.4758(2) 0.7441(2) 0.32564(14) 0.0377(8) Uani 1 1 d . . . . .
H177 H 0.441382 0.712809 0.289112 0.045 Uiso 1 1 calc R U . . .
C143 C 0.4929(2) 0.8282(2) 0.34054(15) 0.0428(9) Uani 1 1 d . . . . .
H178 H 0.469686 0.854411 0.314511 0.051 Uiso 1 1 calc R U . . .
C144 C 0.5438(2) 0.8743(2) 0.39338(15) 0.0413(9) Uani 1 1 d . . . . .
H179 H 0.556178 0.931998 0.403545 0.050 Uiso 1 1 calc R U . . .
C145 C 0.5766(2) 0.8361(2) 0.43119(14) 0.0439(9) Uani 1 1 d . . . . .
H180 H 0.611352 0.867466 0.467584 0.053 Uiso 1 1 calc R U . . .
C146 C 0.5589(2) 0.7522(2) 0.41615(14) 0.0404(9) Uani 1 1 d . . . . .
H181 H 0.581953 0.726384 0.442452 0.049 Uiso 1 1 calc R U . . .
C147 C 0.4416(6) 0.4253(4) 0.3743(3) 0.0338(10) Uani 0.912(6) 1 d D U P F 1
C148 C 0.4369(3) 0.4454(3) 0.42883(17) 0.0528(14) Uani 0.912(6) 1 d D U P F 1
H182 H 0.447657 0.501384 0.452430 0.063 Uiso 0.912(6) 1 calc R U P F 1
C149 C 0.4173(3) 0.3866(3) 0.44977(17) 0.0569(15) Uani 0.912(6) 1 d D U P F 1
H183 H 0.414319 0.402275 0.487232 0.068 Uiso 0.912(6) 1 calc R U P F 1
C150 C 0.4017(4) 0.3038(4) 0.4159(2) 0.0498(13) Uani 0.912(6) 1 d D U P F 1
H184 H 0.388194 0.262721 0.429894 0.060 Uiso 0.912(6) 1 calc R U P F 1
C151 C 0.4062(3) 0.2833(3) 0.3624(2) 0.0471(15) Uani 0.912(6) 1 d D U P F 1
H185 H 0.396330 0.227240 0.338967 0.056 Uiso 0.912(6) 1 calc R U P F 1
C152 C 0.4251(3) 0.3431(3) 0.3419(2) 0.0430(14) Uani 0.912(6) 1 d D U P F 1
H186 H 0.426800 0.327112 0.304100 0.052 Uiso 0.912(6) 1 calc R U P F 1
C647 C 0.442(7) 0.424(5) 0.373(3) 0.043(7) Uani 0.088(6) 1 d D U P F 2
C648 C 0.494(3) 0.434(2) 0.4260(16) 0.051(6) Uani 0.088(6) 1 d D U P F 2
H187 H 0.531981 0.482121 0.446672 0.061 Uiso 0.088(6) 1 calc R U P F 2
C649 C 0.490(3) 0.372(2) 0.4483(14) 0.051(6) Uani 0.088(6) 1 d D U P F 2
H188 H 0.534407 0.368199 0.478056 0.061 Uiso 0.088(6) 1 calc R U P F 2
C650 C 0.418(4) 0.316(4) 0.425(2) 0.050(7) Uani 0.088(6) 1 d D U P F 2
H189 H 0.395457 0.293959 0.447253 0.060 Uiso 0.088(6) 1 calc R U P F 2
C651 C 0.382(3) 0.294(3) 0.368(2) 0.048(7) Uani 0.088(6) 1 d D U P F 2
H190 H 0.348670 0.242277 0.347179 0.058 Uiso 0.088(6) 1 calc R U P F 2
C652 C 0.395(3) 0.349(3) 0.3421(17) 0.041(6) Uani 0.088(6) 1 d D U P F 2
H191 H 0.371423 0.334985 0.302699 0.049 Uiso 0.088(6) 1 calc R U P F 2
O7 O 0.53483(16) 0.30645(14) 0.25087(10) 0.0485(7) Uani 1 1 d D . . . .
C153 C 0.6084(3) 0.3312(2) 0.30054(18) 0.0569(11) Uani 1 1 d D U . . .
H192 H 0.602852 0.382256 0.329447 0.068 Uiso 1 1 calc R U . . .
H193 H 0.658919 0.340198 0.290025 0.068 Uiso 1 1 calc R U . . .
C154 C 0.6110(3) 0.2598(2) 0.32168(17) 0.0591(11) Uani 1 1 d D U . . .
H194 H 0.667654 0.245244 0.330837 0.071 Uiso 1 1 calc R U . . .
H195 H 0.592128 0.273442 0.355711 0.071 Uiso 1 1 calc R U . . .
C155 C 0.5534(3) 0.1897(2) 0.27423(17) 0.0631(12) Uani 1 1 d D U . . .
H196 H 0.581129 0.139959 0.265115 0.076 Uiso 1 1 calc R U . . .
H197 H 0.503425 0.176650 0.284106 0.076 Uiso 1 1 calc R U . . .
C156 C 0.5321(3) 0.2203(2) 0.22633(17) 0.0598(11) Uani 1 1 d D U . . .
H198 H 0.572318 0.207345 0.204574 0.072 Uiso 1 1 calc R U . . .
H199 H 0.476245 0.195088 0.200991 0.072 Uiso 1 1 calc R U . . .
O8 O 0.3330(2) 0.3220(4) 0.2056(4) 0.0496(11) Uani 0.895(6) 1 d D U P G 1
C157 C 0.2846(3) 0.2466(3) 0.1968(3) 0.0729(17) Uani 0.895(6) 1 d D U P G 1
H200 H 0.296303 0.233985 0.231944 0.087 Uiso 0.895(6) 1 calc R U P G 1
H201 H 0.297067 0.200388 0.167502 0.087 Uiso 0.895(6) 1 calc R U P G 1
C158 C 0.1968(4) 0.2601(4) 0.1785(3) 0.104(2) Uani 0.895(6) 1 d D U P G 1
H202 H 0.166483 0.248348 0.203084 0.125 Uiso 0.895(6) 1 calc R U P G 1
H203 H 0.169910 0.223238 0.139421 0.125 Uiso 0.895(6) 1 calc R U P G 1
C159 C 0.1964(3) 0.3489(3) 0.1823(3) 0.091(2) Uani 0.895(6) 1 d D U P G 1
H204 H 0.155099 0.354005 0.149426 0.110 Uiso 0.895(6) 1 calc R U P G 1
H205 H 0.184255 0.382543 0.217004 0.110 Uiso 0.895(6) 1 calc R U P G 1
C160 C 0.2810(3) 0.3737(3) 0.1832(3) 0.0691(16) Uani 0.895(6) 1 d D U P G 1
H206 H 0.283059 0.366789 0.144726 0.083 Uiso 0.895(6) 1 calc R U P G 1
H207 H 0.299387 0.432066 0.207009 0.083 Uiso 0.895(6) 1 calc R U P G 1
O508 O 0.3353(14) 0.320(3) 0.206(4) 0.049(7) Uani 0.105(6) 1 d D U P G 2
C657 C 0.274(2) 0.251(2) 0.167(2) 0.098(8) Uani 0.105(6) 1 d D U P G 2
H208 H 0.266388 0.208758 0.183632 0.117 Uiso 0.105(6) 1 calc R U P G 2
H209 H 0.288525 0.224790 0.131521 0.117 Uiso 0.105(6) 1 calc R U P G 2
C658 C 0.198(2) 0.294(3) 0.1569(16) 0.096(6) Uani 0.105(6) 1 d D U P G 2
H210 H 0.203051 0.332064 0.136426 0.116 Uiso 0.105(6) 1 calc R U P G 2
H211 H 0.146952 0.254932 0.136754 0.116 Uiso 0.105(6) 1 calc R U P G 2
C659 C 0.203(2) 0.340(3) 0.2175(19) 0.085(7) Uani 0.105(6) 1 d D U P G 2
H212 H 0.162811 0.379225 0.221631 0.102 Uiso 0.105(6) 1 calc R U P G 2
H213 H 0.197801 0.302067 0.238264 0.102 Uiso 0.105(6) 1 calc R U P G 2
C660 C 0.290(2) 0.380(2) 0.2333(19) 0.073(7) Uani 0.105(6) 1 d D U P G 2
H214 H 0.290257 0.428206 0.220705 0.088 Uiso 0.105(6) 1 calc R U P G 2
H215 H 0.314510 0.399599 0.274548 0.088 Uiso 0.105(6) 1 calc R U P G 2
C161 C 0.6628(14) 0.3044(14) 0.5088(12) 0.207(7) Uani 0.5 1 d D U P H 1
H216 H 0.682390 0.276260 0.535761 0.310 Uiso 0.5 1 calc R U P H 1
H217 H 0.611112 0.325252 0.513050 0.310 Uiso 0.5 1 calc R U P H 1
H218 H 0.653329 0.265669 0.470584 0.310 Uiso 0.5 1 calc R U P H 1
C162 C 0.7248(11) 0.3728(11) 0.5195(7) 0.202(5) Uani 0.5 1 d D U P H 1
H219 H 0.777236 0.351721 0.515857 0.243 Uiso 0.5 1 calc R U P H 1
H220 H 0.734972 0.411370 0.558371 0.243 Uiso 0.5 1 calc R U P H 1
C163 C 0.6966(14) 0.4181(10) 0.4785(8) 0.192(5) Uani 0.5 1 d D U P H 1
H221 H 0.695171 0.382960 0.440105 0.231 Uiso 0.5 1 calc R U P H 1
H222 H 0.640587 0.432815 0.477896 0.231 Uiso 0.5 1 calc R U P H 1
C164 C 0.7580(11) 0.4949(10) 0.4983(8) 0.194(5) Uani 0.5 1 d D U P H 1
H223 H 0.813172 0.480343 0.496057 0.233 Uiso 0.5 1 calc R U P H 1
H224 H 0.762533 0.528227 0.537661 0.233 Uiso 0.5 1 calc R U P H 1
C165 C 0.7240(14) 0.5435(11) 0.4584(7) 0.183(6) Uani 0.5 1 d D U P H 1
H225 H 0.761631 0.594123 0.469419 0.274 Uiso 0.5 1 calc R U P H 1
H226 H 0.719770 0.509686 0.419667 0.274 Uiso 0.5 1 calc R U P H 1
H227 H 0.669399 0.557317 0.461052 0.274 Uiso 0.5 1 calc R U P H 1
C661 C 0.6360(14) 0.3197(13) 0.4954(12) 0.204(8) Uani 0.5 1 d D U P I 2
H228 H 0.635034 0.260116 0.479877 0.307 Uiso 0.5 1 calc R U P I 2
H229 H 0.657665 0.338312 0.536451 0.307 Uiso 0.5 1 calc R U P I 2
H230 H 0.579902 0.333608 0.484873 0.307 Uiso 0.5 1 calc R U P I 2
C662 C 0.6880(15) 0.3595(10) 0.4736(8) 0.196(5) Uani 0.5 1 d D U P I 2
H231 H 0.666166 0.338202 0.432141 0.235 Uiso 0.5 1 calc R U P I 2
H232 H 0.743625 0.342888 0.483517 0.235 Uiso 0.5 1 calc R U P I 2
C663 C 0.6971(15) 0.4505(9) 0.4926(9) 0.190(5) Uani 0.5 1 d D U P I 2
H233 H 0.733830 0.472742 0.531605 0.228 Uiso 0.5 1 calc R U P I 2
H234 H 0.642389 0.468443 0.492912 0.228 Uiso 0.5 1 calc R U P I 2
C664 C 0.7311(16) 0.4862(10) 0.4569(8) 0.188(5) Uani 0.5 1 d D U P I 2
H235 H 0.695024 0.465273 0.417695 0.226 Uiso 0.5 1 calc R U P I 2
H236 H 0.786878 0.470949 0.457189 0.226 Uiso 0.5 1 calc R U P I 2
C665 C 0.7354(15) 0.5824(10) 0.4823(8) 0.191(6) Uani 0.5 1 d D U P I 2
H237 H 0.757515 0.607795 0.459778 0.286 Uiso 0.5 1 calc R U P I 2
H238 H 0.679868 0.596796 0.481703 0.286 Uiso 0.5 1 calc R U P I 2
H239 H 0.771342 0.602449 0.521033 0.286 Uiso 0.5 1 calc R U P I 2
C166 C 1.0842(11) 0.7542(19) 0.0180(10) 0.147(6) Uani 0.5 1 d D U P J 1
H240 H 1.113233 0.708397 0.002892 0.220 Uiso 0.5 1 calc R U P J 1
H241 H 1.105530 0.803346 0.012626 0.220 Uiso 0.5 1 calc R U P J 1
H242 H 1.092991 0.765039 0.058106 0.220 Uiso 0.5 1 calc R U P J 1
C167 C 0.9961(10) 0.7333(10) -0.0114(7) 0.147(4) Uani 0.5 1 d D U P J 1
H243 H 0.974360 0.683438 -0.006491 0.176 Uiso 0.5 1 calc R U P J 1
H244 H 0.986932 0.721846 -0.052092 0.176 Uiso 0.5 1 calc R U P J 1
C168 C 0.9518(9) 0.8040(11) 0.0119(7) 0.136(4) Uani 0.5 1 d D U P J 1
H245 H 0.959024 0.812533 0.051989 0.164 Uiso 0.5 1 calc R U P J 1
H246 H 0.977906 0.854440 0.009888 0.164 Uiso 0.5 1 calc R U P J 1
C169 C 0.8636(9) 0.7925(12) -0.0172(7) 0.153(4) Uani 0.5 1 d D U P J 1
H247 H 0.839345 0.739195 -0.018248 0.183 Uiso 0.5 1 calc R U P J 1
H248 H 0.857405 0.788323 -0.056545 0.183 Uiso 0.5 1 calc R U P J 1
C170 C 0.8118(9) 0.8591(11) 0.0070(7) 0.146(5) Uani 0.5 1 d D U P J 1
H249 H 0.754159 0.844127 -0.016195 0.219 Uiso 0.5 1 calc R U P J 1
H250 H 0.815213 0.862860 0.045540 0.219 Uiso 0.5 1 calc R U P J 1
H251 H 0.833350 0.912196 0.007081 0.219 Uiso 0.5 1 calc R U P J 1
C666 C 1.1079(11) 0.7623(18) 0.0074(11) 0.143(6) Uani 0.5 1 d D U P K 2
H252 H 1.159080 0.770377 0.037652 0.214 Uiso 0.5 1 calc R U P K 2
H253 H 1.094534 0.704150 -0.016099 0.214 Uiso 0.5 1 calc R U P K 2
H254 H 1.114918 0.795168 -0.015509 0.214 Uiso 0.5 1 calc R U P K 2
C667 C 1.0406(8) 0.7882(12) 0.0317(6) 0.142(4) Uani 0.5 1 d D U P K 2
H255 H 1.055541 0.846569 0.056250 0.170 Uiso 0.5 1 calc R U P K 2
H256 H 1.035191 0.755705 0.055661 0.170 Uiso 0.5 1 calc R U P K 2
C668 C 0.9600(8) 0.7789(15) -0.0098(6) 0.145(4) Uani 0.5 1 d D U P K 2
H257 H 0.941600 0.720154 -0.032402 0.174 Uiso 0.5 1 calc R U P K 2
H258 H 0.965026 0.808476 -0.035530 0.174 Uiso 0.5 1 calc R U P K 2
C669 C 0.8986(9) 0.8129(12) 0.0197(6) 0.147(4) Uani 0.5 1 d D U P K 2
H259 H 0.920520 0.870077 0.044814 0.176 Uiso 0.5 1 calc R U P K 2
H260 H 0.892121 0.780629 0.043548 0.176 Uiso 0.5 1 calc R U P K 2
C670 C 0.8134(10) 0.8127(15) -0.0191(8) 0.179(6) Uani 0.5 1 d D U P K 2
H261 H 0.776816 0.835953 0.003538 0.269 Uiso 0.5 1 calc R U P K 2
H262 H 0.818615 0.845870 -0.042216 0.269 Uiso 0.5 1 calc R U P K 2
H263 H 0.790164 0.756256 -0.043484 0.269 Uiso 0.5 1 calc R U P K 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 O2 1.943(9) . ?
Li1 O1 1.951(8) . ?
Li1 O502 1.986(13) . ?
Li1 O501 1.987(12) . ?
Li1 N1 1.991(7) . ?
Li1 N3 2.014(6) . ?
N1 C1 1.336(4) . ?
N1 C4 1.395(4) . ?
N2 C4 1.334(4) . ?
N2 C5 1.337(4) . ?
N3 C8 1.340(4) . ?
N3 C5 1.388(4) . ?
C1 C2 1.426(5) . ?
C1 C9 1.472(5) . ?
C2 C3 1.370(4) . ?
C2 H1 0.9500 . ?
C3 C4 1.453(5) . ?
C3 C15 1.468(5) . ?
C5 C6 1.452(4) . ?
C6 C7 1.363(5) . ?
C6 C21 1.468(5) . ?
C7 C8 1.419(5) . ?
C7 H2 0.9500 . ?
C8 C27 1.461(9) . ?
C8 C527 1.489(12) . ?
C9 C10 1.380(5) . ?
C9 C14 1.403(5) . ?
C10 C11 1.380(5) . ?
C10 H3 0.9500 . ?
C11 C12 1.373(6) . ?
C11 H4 0.9500 . ?
C12 C13 1.376(6) . ?
C12 H5 0.9500 . ?
C13 C14 1.387(5) . ?
C13 H6 0.9500 . ?
C14 H7 0.9500 . ?
C15 C16 1.391(5) . ?
C15 C20 1.393(4) . ?
C16 C17 1.390(5) . ?
C16 H8 0.9500 . ?
C17 C18 1.381(5) . ?
C17 H9 0.9500 . ?
C18 C19 1.375(5) . ?
C18 H10 0.9500 . ?
C19 C20 1.392(5) . ?
C19 H11 0.9500 . ?
C20 H12 0.9500 . ?
C21 C22 1.389(5) . ?
C21 C26 1.409(4) . ?
C22 C23 1.384(5) . ?
C22 H13 0.9500 . ?
C23 C24 1.378(5) . ?
C23 H14 0.9500 . ?
C24 C25 1.373(5) . ?
C24 H15 0.9500 . ?
C25 C26 1.382(5) . ?
C25 H16 0.9500 . ?
C26 H17 0.9500 . ?
C27 C32 1.380(8) . ?
C27 C28 1.388(11) . ?
C28 C29 1.399(8) . ?
C28 H18 0.9500 . ?
C29 C30 1.373(9) . ?
C29 H19 0.9500 . ?
C30 C31 1.382(11) . ?
C30 H20 0.9500 . ?
C31 C32 1.393(8) . ?
C31 H21 0.9500 . ?
C32 H22 0.9500 . ?
C527 C532 1.386(11) . ?
C527 C528 1.391(13) . ?
C528 C529 1.396(11) . ?
C528 H23 0.9500 . ?
C529 C530 1.368(11) . ?
C529 H24 0.9500 . ?
C530 C531 1.384(12) . ?
C530 H25 0.9500 . ?
C531 C532 1.394(11) . ?
C531 H26 0.9500 . ?
C532 H27 0.9500 . ?
O1 C36 1.428(8) . ?
O1 C33 1.434(8) . ?
C33 C34 1.534(8) . ?
C33 H28 0.9900 . ?
C33 H29 0.9900 . ?
C34 C35 1.523(9) . ?
C34 H30 0.9900 . ?
C34 H31 0.9900 . ?
C35 C36 1.492(8) . ?
C35 H32 0.9900 . ?
C35 H33 0.9900 . ?
C36 H34 0.9900 . ?
C36 H35 0.9900 . ?
O501 C536 1.435(13) . ?
O501 C533 1.443(13) . ?
C533 C534 1.495(13) . ?
C533 H36 0.9900 . ?
C533 H37 0.9900 . ?
C534 C535 1.511(13) . ?
C534 H38 0.9900 . ?
C534 H39 0.9900 . ?
C535 C536 1.503(13) . ?
C535 H40 0.9900 . ?
C535 H41 0.9900 . ?
C536 H42 0.9900 . ?
C536 H43 0.9900 . ?
O2 C37 1.423(8) . ?
O2 C40 1.453(10) . ?
C37 C38 1.517(11) . ?
C37 H44 0.9900 . ?
C37 H45 0.9900 . ?
C38 C39 1.494(9) . ?
C38 H46 0.9900 . ?
C38 H47 0.9900 . ?
C39 C40 1.518(9) . ?
C39 H48 0.9900 . ?
C39 H49 0.9900 . ?
C40 H50 0.9900 . ?
C40 H51 0.9900 . ?
O502 C537 1.445(13) . ?
O502 C540 1.458(13) . ?
C537 C538 1.514(14) . ?
C537 H52 0.9900 . ?
C537 H53 0.9900 . ?
C538 C539 1.481(12) . ?
C538 H54 0.9900 . ?
C538 H55 0.9900 . ?
C539 C540 1.506(13) . ?
C539 H56 0.9900 . ?
C539 H57 0.9900 . ?
C540 H58 0.9900 . ?
C540 H59 0.9900 . ?
Li2 O3 1.966(9) . ?
Li2 O4 1.978(7) . ?
Li2 N4 2.005(7) . ?
Li2 O504 2.012(8) . ?
Li2 O503 2.014(13) . ?
Li2 N6 2.032(7) . ?
Li2 C77 2.698(10) . ?
N4 C41 1.350(4) . ?
N4 C44 1.391(4) . ?
N5 C45 1.329(4) . ?
N5 C44 1.331(4) . ?
N6 C48 1.351(4) . ?
N6 C45 1.397(4) . ?
C41 C42 1.418(5) . ?
C41 C49 1.469(5) . ?
C42 C43 1.365(5) . ?
C42 H60 0.9500 . ?
C43 C44 1.453(5) . ?
C43 C55 1.469(5) . ?
C45 C46 1.456(5) . ?
C46 C47 1.362(5) . ?
C46 C61 1.474(5) . ?
C47 C48 1.419(5) . ?
C47 H61 0.9500 . ?
C48 C567 1.464(14) . ?
C48 C67 1.490(7) . ?
C49 C50 1.386(5) . ?
C49 C54 1.390(5) . ?
C50 C51 1.389(5) . ?
C50 H62 0.9500 . ?
C51 C52 1.379(5) . ?
C51 H63 0.9500 . ?
C52 C53 1.364(5) . ?
C52 H64 0.9500 . ?
C53 C54 1.392(5) . ?
C53 H65 0.9500 . ?
C54 H66 0.9500 . ?
C55 C60 1.389(5) . ?
C55 C56 1.399(5) . ?
C56 C57 1.385(5) . ?
C56 H67 0.9500 . ?
C57 C58 1.366(6) . ?
C57 H68 0.9500 . ?
C58 C59 1.368(5) . ?
C58 H69 0.9500 . ?
C59 C60 1.398(5) . ?
C59 H70 0.9500 . ?
C60 H71 0.9500 . ?
C61 C62 1.386(5) . ?
C61 C66 1.395(5) . ?
C62 C63 1.394(5) . ?
C62 H72 0.9500 . ?
C63 C64 1.367(5) . ?
C63 H73 0.9500 . ?
C64 C65 1.377(5) . ?
C64 H74 0.9500 . ?
C65 C66 1.384(5) . ?
C65 H75 0.9500 . ?
C66 H76 0.9500 . ?
C67 C72 1.398(10) . ?
C67 C68 1.398(9) . ?
C68 C69 1.381(7) . ?
C68 H77 0.9500 . ?
C69 C70 1.377(10) . ?
C69 H78 0.9500 . ?
C70 C71 1.370(7) . ?
C70 H79 0.9500 . ?
C71 C72 1.388(7) . ?
C71 H80 0.9500 . ?
C72 H81 0.9500 . ?
C567 C568 1.388(12) . ?
C567 C572 1.392(14) . ?
C568 C569 1.382(12) . ?
C568 H82 0.9500 . ?
C569 C570 1.379(13) . ?
C569 H83 0.9500 . ?
C570 C571 1.373(12) . ?
C570 H84 0.9500 . ?
C571 C572 1.386(12) . ?
C571 H85 0.9500 . ?
C572 H86 0.9500 . ?
O3 C76 1.441(10) . ?
O3 C73 1.444(7) . ?
C73 C74 1.511(11) . ?
C73 H87 0.9900 . ?
C73 H88 0.9900 . ?
C74 C75 1.481(8) . ?
C74 H89 0.9900 . ?
C74 H90 0.9900 . ?
C75 C76 1.363(8) . ?
C75 H91 0.9900 . ?
C75 H92 0.9900 . ?
C76 H93 0.9900 . ?
C76 H94 0.9900 . ?
O503 C576 1.434(14) . ?
O503 C573 1.451(13) . ?
C573 C574 1.505(14) . ?
C573 H95 0.9900 . ?
C573 H96 0.9900 . ?
C574 C575 1.498(13) . ?
C574 H97 0.9900 . ?
C574 H98 0.9900 . ?
C575 C576 1.441(13) . ?
C575 H99 0.9900 . ?
C575 H100 0.9900 . ?
C576 H101 0.9900 . ?
C576 H102 0.9900 . ?
O4 C77 1.433(8) . ?
O4 C80 1.436(7) . ?
C77 C78 1.513(10) . ?
C77 H103 0.9900 . ?
C77 H104 0.9900 . ?
C78 C79 1.527(10) . ?
C78 H105 0.9900 . ?
C78 H106 0.9900 . ?
C79 C80 1.527(9) . ?
C79 H107 0.9900 . ?
C79 H108 0.9900 . ?
C80 H109 0.9900 . ?
C80 H110 0.9900 . ?
O504 C580 1.437(11) . ?
O504 C577 1.458(12) . ?
C577 C578 1.510(13) . ?
C577 H111 0.9900 . ?
C577 H112 0.9900 . ?
C578 C579 1.501(13) . ?
C578 H113 0.9900 . ?
C578 H114 0.9900 . ?
C579 C580 1.513(11) . ?
C579 H115 0.9900 . ?
C579 H116 0.9900 . ?
C580 H117 0.9900 . ?
C580 H118 0.9900 . ?
Li3 O506 1.905(11) . ?
Li3 N9 1.982(6) . ?
Li3 O5 1.986(6) . ?
Li3 O6 1.990(10) . ?
Li3 N7 2.000(6) . ?
N7 C81 1.338(4) . ?
N7 C84 1.394(4) . ?
N8 C85 1.321(4) . ?
N8 C84 1.342(4) . ?
N9 C88 1.333(4) . ?
N9 C85 1.394(4) . ?
C81 C82 1.421(4) . ?
C81 C89 1.468(4) . ?
C82 C83 1.368(4) . ?
C82 H119 0.9500 . ?
C83 C84 1.441(4) . ?
C83 C95 1.476(4) . ?
C85 C86 1.453(4) . ?
C86 C87 1.375(4) . ?
C86 C101 1.477(4) . ?
C87 C88 1.420(4) . ?
C87 H120 0.9500 . ?
C88 C107 1.475(4) . ?
C89 C94 1.393(4) . ?
C89 C90 1.398(4) . ?
C90 C91 1.379(5) . ?
C90 H121 0.9500 . ?
C91 C92 1.387(5) . ?
C91 H122 0.9500 . ?
C92 C93 1.378(5) . ?
C92 H123 0.9500 . ?
C93 C94 1.386(5) . ?
C93 H124 0.9500 . ?
C94 H125 0.9500 . ?
C95 C100 1.391(4) . ?
C95 C96 1.392(4) . ?
C96 C97 1.378(4) . ?
C96 H126 0.9500 . ?
C97 C98 1.375(5) . ?
C97 H127 0.9500 . ?
C98 C99 1.384(5) . ?
C98 H128 0.9500 . ?
C99 C100 1.387(4) . ?
C99 H129 0.9500 . ?
C100 H130 0.9500 . ?
C101 C106 1.390(4) . ?
C101 C102 1.400(4) . ?
C102 C103 1.378(5) . ?
C102 H131 0.9500 . ?
C103 C104 1.368(5) . ?
C103 H132 0.9500 . ?
C104 C105 1.392(5) . ?
C104 H133 0.9500 . ?
C105 C106 1.389(5) . ?
C105 H134 0.9500 . ?
C106 H135 0.9500 . ?
C107 C108 1.390(5) . ?
C107 C112 1.394(5) . ?
C108 C109 1.380(5) . ?
C108 H136 0.9500 . ?
C109 C110 1.383(5) . ?
C109 H137 0.9500 . ?
C110 C111 1.379(5) . ?
C110 H138 0.9500 . ?
C111 C112 1.383(5) . ?
C111 H139 0.9500 . ?
C112 H140 0.9500 . ?
O5 C116 1.437(4) . ?
O5 C113 1.453(4) . ?
C113 C114 1.516(6) . ?
C113 H141 0.9900 . ?
C113 H142 0.9900 . ?
C114 C115 1.511(6) . ?
C114 H143 0.9900 . ?
C114 H144 0.9900 . ?
C115 C116 1.478(5) . ?
C115 H145 0.9900 . ?
C115 H146 0.9900 . ?
C116 H147 0.9900 . ?
C116 H148 0.9900 . ?
O6 C120 1.454(10) . ?
O6 C117 1.454(11) . ?
C117 C118 1.495(12) . ?
C117 H149 0.9900 . ?
C117 H150 0.9900 . ?
C118 C119 1.432(11) . ?
C118 H151 0.9900 . ?
C118 H152 0.9900 . ?
C119 C120 1.511(11) . ?
C119 H153 0.9900 . ?
C119 H154 0.9900 . ?
C120 H155 0.9900 . ?
C120 H156 0.9900 . ?
O506 C620 1.417(11) . ?
O506 C617 1.433(11) . ?
C617 C618 1.489(11) . ?
C617 H157 0.9900 . ?
C617 H158 0.9900 . ?
C618 C619 1.528(11) . ?
C618 H159 0.9900 . ?
C618 H160 0.9900 . ?
C619 C620 1.481(11) . ?
C619 H161 0.9900 . ?
C619 H162 0.9900 . ?
C620 H163 0.9900 . ?
C620 H164 0.9900 . ?
Li4 O7 1.941(6) . ?
Li4 N10 1.978(6) . ?
Li4 N12 1.991(6) . ?
Li4 O508 1.992(14) . ?
Li4 O8 2.013(6) . ?
Li4 C660 2.75(4) . ?
N10 C121 1.341(4) . ?
N10 C124 1.395(4) . ?
N11 C124 1.321(4) . ?
N11 C125 1.337(4) . ?
N12 C128 1.351(4) . ?
N12 C125 1.391(4) . ?
C121 C122 1.432(4) . ?
C121 C129 1.464(4) . ?
C122 C123 1.363(4) . ?
C122 H165 0.9500 . ?
C123 C124 1.467(4) . ?
C123 C135 1.468(4) . ?
C125 C126 1.443(4) . ?
C126 C127 1.364(4) . ?
C126 C141 1.481(4) . ?
C127 C128 1.416(4) . ?
C127 H166 0.9500 . ?
C128 C647 1.472(15) . ?
C128 C147 1.476(5) . ?
C129 C130 1.392(4) . ?
C129 C134 1.404(4) . ?
C130 C131 1.386(5) . ?
C130 H167 0.9500 . ?
C131 C132 1.384(5) . ?
C131 H168 0.9500 . ?
C132 C133 1.374(5) . ?
C132 H169 0.9500 . ?
C133 C134 1.385(4) . ?
C133 H170 0.9500 . ?
C134 H171 0.9500 . ?
C135 C136 1.391(4) . ?
C135 C140 1.397(4) . ?
C136 C137 1.375(5) . ?
C136 H172 0.9500 . ?
C137 C138 1.392(5) . ?
C137 H173 0.9500 . ?
C138 C139 1.373(5) . ?
C138 H174 0.9500 . ?
C139 C140 1.381(5) . ?
C139 H175 0.9500 . ?
C140 H176 0.9500 . ?
C141 C142 1.389(4) . ?
C141 C146 1.390(4) . ?
C142 C143 1.382(4) . ?
C142 H177 0.9500 . ?
C143 C144 1.384(5) . ?
C143 H178 0.9500 . ?
C144 C145 1.378(5) . ?
C144 H179 0.9500 . ?
C145 C146 1.379(5) . ?
C145 H180 0.9500 . ?
C146 H181 0.9500 . ?
C147 C152 1.379(7) . ?
C147 C148 1.388(9) . ?
C148 C149 1.377(5) . ?
C148 H182 0.9500 . ?
C149 C150 1.396(8) . ?
C149 H183 0.9500 . ?
C150 C151 1.359(6) . ?
C150 H184 0.9500 . ?
C151 C152 1.381(5) . ?
C151 H185 0.9500 . ?
C152 H186 0.9500 . ?
C647 C652 1.381(14) . ?
C647 C648 1.386(15) . ?
C648 C649 1.383(14) . ?
C648 H187 0.9500 . ?
C649 C650 1.396(15) . ?
C649 H188 0.9500 . ?
C650 C651 1.373(14) . ?
C650 H189 0.9500 . ?
C651 C652 1.387(14) . ?
C651 H190 0.9500 . ?
C652 H191 0.9500 . ?
O7 C156 1.418(4) . ?
O7 C153 1.478(4) . ?
C153 C154 1.514(5) . ?
C153 H192 0.9900 . ?
C153 H193 0.9900 . ?
C154 C155 1.510(5) . ?
C154 H194 0.9900 . ?
C154 H195 0.9900 . ?
C155 C156 1.485(5) . ?
C155 H196 0.9900 . ?
C155 H197 0.9900 . ?
C156 H198 0.9900 . ?
C156 H199 0.9900 . ?
O8 C160 1.434(10) . ?
O8 C157 1.439(7) . ?
C157 C158 1.490(7) . ?
C157 H200 0.9900 . ?
C157 H201 0.9900 . ?
C158 C159 1.513(7) . ?
C158 H202 0.9900 . ?
C158 H203 0.9900 . ?
C159 C160 1.477(6) . ?
C159 H204 0.9900 . ?
C159 H205 0.9900 . ?
C160 H206 0.9900 . ?
C160 H207 0.9900 . ?
O508 C660 1.448(14) . ?
O508 C657 1.457(14) . ?
C657 C658 1.518(15) . ?
C657 H208 0.9900 . ?
C657 H209 0.9900 . ?
C658 C659 1.512(15) . ?
C658 H210 0.9900 . ?
C658 H211 0.9900 . ?
C659 C660 1.497(14) . ?
C659 H212 0.9900 . ?
C659 H213 0.9900 . ?
C660 H214 0.9900 . ?
C660 H215 0.9900 . ?
C161 C162 1.462(13) . ?
C161 H216 0.9800 . ?
C161 H217 0.9800 . ?
C161 H218 0.9800 . ?
C162 C163 1.521(14) . ?
C162 H219 0.9900 . ?
C162 H220 0.9900 . ?
C163 C164 1.518(14) . ?
C163 H221 0.9900 . ?
C163 H222 0.9900 . ?
C164 C165 1.560(13) . ?
C164 H223 0.9900 . ?
C164 H224 0.9900 . ?
C165 H225 0.9800 . ?
C165 H226 0.9800 . ?
C165 H227 0.9800 . ?
C661 C662 1.438(13) . ?
C661 H228 0.9800 . ?
C661 H229 0.9800 . ?
C661 H230 0.9800 . ?
C662 C663 1.483(13) . ?
C662 H231 0.9900 . ?
C662 H232 0.9900 . ?
C663 C664 1.497(13) . ?
C663 H233 0.9900 . ?
C663 H234 0.9900 . ?
C664 C665 1.576(13) . ?
C664 H235 0.9900 . ?
C664 H236 0.9900 . ?
C665 H237 0.9800 . ?
C665 H238 0.9800 . ?
C665 H239 0.9800 . ?
C166 C167 1.459(18) . ?
C166 H240 0.9800 . ?
C166 H241 0.9800 . ?
C166 H242 0.9800 . ?
C167 C168 1.507(10) . ?
C167 H243 0.9900 . ?
C167 H244 0.9900 . ?
C168 C169 1.462(12) . ?
C168 H245 0.9900 . ?
C168 H246 0.9900 . ?
C169 C170 1.551(12) . ?
C169 H247 0.9900 . ?
C169 H248 0.9900 . ?
C170 H249 0.9800 . ?
C170 H250 0.9800 . ?
C170 H251 0.9800 . ?
C666 C667 1.466(14) . ?
C666 H252 0.9800 . ?
C666 H253 0.9800 . ?
C666 H254 0.9800 . ?
C667 C668 1.472(12) . ?
C667 H255 0.9900 . ?
C667 H256 0.9900 . ?
C668 C669 1.488(12) . ?
C668 H257 0.9900 . ?
C668 H258 0.9900 . ?
C669 C670 1.532(12) . ?
C669 H259 0.9900 . ?
C669 H260 0.9900 . ?
C670 H261 0.9800 . ?
C670 H262 0.9800 . ?
C670 H263 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
O2 Li1 O1 111.4(5) . . ?
O502 Li1 O501 126.1(9) . . ?
O2 Li1 N1 103.6(7) . . ?
O1 Li1 N1 121.6(4) . . ?
O502 Li1 N1 105.4(14) . . ?
O501 Li1 N1 111.8(7) . . ?
O2 Li1 N3 117.1(8) . . ?
O1 Li1 N3 109.2(4) . . ?
O502 Li1 N3 113.5(14) . . ?
O501 Li1 N3 101.9(6) . . ?
N1 Li1 N3 93.3(3) . . ?
C1 N1 C4 105.1(3) . . ?
C1 N1 Li1 130.9(3) . . ?
C4 N1 Li1 122.7(3) . . ?
C4 N2 C5 126.4(3) . . ?
C8 N3 C5 105.4(3) . . ?
C8 N3 Li1 132.0(3) . . ?
C5 N3 Li1 121.8(3) . . ?
N1 C1 C2 112.4(3) . . ?
N1 C1 C9 120.4(3) . . ?
C2 C1 C9 127.2(3) . . ?
C3 C2 C1 107.0(3) . . ?
C3 C2 H1 126.5 . . ?
C1 C2 H1 126.5 . . ?
C2 C3 C4 105.2(3) . . ?
C2 C3 C15 127.4(3) . . ?
C4 C3 C15 127.3(3) . . ?
N2 C4 N1 127.2(3) . . ?
N2 C4 C3 122.5(3) . . ?
N1 C4 C3 110.2(3) . . ?
N2 C5 N3 127.9(3) . . ?
N2 C5 C6 121.6(3) . . ?
N3 C5 C6 110.5(3) . . ?
C7 C6 C5 104.5(3) . . ?
C7 C6 C21 126.7(3) . . ?
C5 C6 C21 128.8(3) . . ?
C6 C7 C8 108.1(3) . . ?
C6 C7 H2 125.9 . . ?
C8 C7 H2 125.9 . . ?
N3 C8 C7 111.4(3) . . ?
N3 C8 C27 120.2(8) . . ?
C7 C8 C27 128.3(8) . . ?
N3 C8 C527 127.7(14) . . ?
C7 C8 C527 120.9(13) . . ?
C10 C9 C14 118.9(3) . . ?
C10 C9 C1 120.7(3) . . ?
C14 C9 C1 120.5(3) . . ?
C11 C10 C9 120.6(4) . . ?
C11 C10 H3 119.7 . . ?
C9 C10 H3 119.7 . . ?
C12 C11 C10 120.2(4) . . ?
C12 C11 H4 119.9 . . ?
C10 C11 H4 119.9 . . ?
C11 C12 C13 120.4(4) . . ?
C11 C12 H5 119.8 . . ?
C13 C12 H5 119.8 . . ?
C12 C13 C14 119.8(4) . . ?
C12 C13 H6 120.1 . . ?
C14 C13 H6 120.1 . . ?
C13 C14 C9 120.0(4) . . ?
C13 C14 H7 120.0 . . ?
C9 C14 H7 120.0 . . ?
C16 C15 C20 118.1(3) . . ?
C16 C15 C3 120.4(3) . . ?
C20 C15 C3 121.5(3) . . ?
C17 C16 C15 121.5(3) . . ?
C17 C16 H8 119.3 . . ?
C15 C16 H8 119.3 . . ?
C18 C17 C16 119.8(3) . . ?
C18 C17 H9 120.1 . . ?
C16 C17 H9 120.1 . . ?
C19 C18 C17 119.3(4) . . ?
C19 C18 H10 120.4 . . ?
C17 C18 H10 120.4 . . ?
C18 C19 C20 121.3(4) . . ?
C18 C19 H11 119.4 . . ?
C20 C19 H11 119.4 . . ?
C19 C20 C15 120.0(3) . . ?
C19 C20 H12 120.0 . . ?
C15 C20 H12 120.0 . . ?
C22 C21 C26 117.7(3) . . ?
C22 C21 C6 122.9(3) . . ?
C26 C21 C6 119.3(3) . . ?
C23 C22 C21 121.2(3) . . ?
C23 C22 H13 119.4 . . ?
C21 C22 H13 119.4 . . ?
C24 C23 C22 120.3(3) . . ?
C24 C23 H14 119.9 . . ?
C22 C23 H14 119.9 . . ?
C25 C24 C23 119.6(3) . . ?
C25 C24 H15 120.2 . . ?
C23 C24 H15 120.2 . . ?
C24 C25 C26 120.8(3) . . ?
C24 C25 H16 119.6 . . ?
C26 C25 H16 119.6 . . ?
C25 C26 C21 120.4(4) . . ?
C25 C26 H17 119.8 . . ?
C21 C26 H17 119.8 . . ?
C32 C27 C28 118.6(9) . . ?
C32 C27 C8 124.8(10) . . ?
C28 C27 C8 115.9(10) . . ?
C27 C28 C29 120.3(8) . . ?
C27 C28 H18 119.8 . . ?
C29 C28 H18 119.8 . . ?
C30 C29 C28 119.4(8) . . ?
C30 C29 H19 120.3 . . ?
C28 C29 H19 120.3 . . ?
C29 C30 C31 121.1(9) . . ?
C29 C30 H20 119.4 . . ?
C31 C30 H20 119.4 . . ?
C30 C31 C32 118.5(11) . . ?
C30 C31 H21 120.8 . . ?
C32 C31 H21 120.8 . . ?
C27 C32 C31 121.1(9) . . ?
C27 C32 H22 119.5 . . ?
C31 C32 H22 119.5 . . ?
C532 C527 C528 115.0(14) . . ?
C532 C527 C8 117.3(17) . . ?
C528 C527 C8 126.7(17) . . ?
C527 C528 C529 123.1(12) . . ?
C527 C528 H23 118.4 . . ?
C529 C528 H23 118.4 . . ?
C530 C529 C528 119.8(12) . . ?
C530 C529 H24 120.1 . . ?
C528 C529 H24 120.1 . . ?
C529 C530 C531 118.7(13) . . ?
C529 C530 H25 120.6 . . ?
C531 C530 H25 120.6 . . ?
C530 C531 C532 120.2(16) . . ?
C530 C531 H26 119.9 . . ?
C532 C531 H26 119.9 . . ?
C527 C532 C531 121.9(15) . . ?
C527 C532 H27 119.1 . . ?
C531 C532 H27 119.1 . . ?
C36 O1 C33 105.4(5) . . ?
C36 O1 Li1 106.3(5) . . ?
C33 O1 Li1 144.8(6) . . ?
O1 C33 C34 104.4(6) . . ?
O1 C33 H28 110.9 . . ?
C34 C33 H28 110.9 . . ?
O1 C33 H29 110.9 . . ?
C34 C33 H29 110.9 . . ?
H28 C33 H29 108.9 . . ?
C35 C34 C33 104.1(7) . . ?
C35 C34 H30 110.9 . . ?
C33 C34 H30 110.9 . . ?
C35 C34 H31 110.9 . . ?
C33 C34 H31 110.9 . . ?
H30 C34 H31 109.0 . . ?
C36 C35 C34 104.4(7) . . ?
C36 C35 H32 110.9 . . ?
C34 C35 H32 110.9 . . ?
C36 C35 H33 110.9 . . ?
C34 C35 H33 110.9 . . ?
H32 C35 H33 108.9 . . ?
O1 C36 C35 104.0(7) . . ?
O1 C36 H34 111.0 . . ?
C35 C36 H34 111.0 . . ?
O1 C36 H35 111.0 . . ?
C35 C36 H35 111.0 . . ?
H34 C36 H35 109.0 . . ?
C536 O501 C533 103.8(11) . . ?
C536 O501 Li1 131.0(14) . . ?
C533 O501 Li1 121.0(11) . . ?
O501 C533 C534 106.2(13) . . ?
O501 C533 H36 110.5 . . ?
C534 C533 H36 110.5 . . ?
O501 C533 H37 110.5 . . ?
C534 C533 H37 110.5 . . ?
H36 C533 H37 108.7 . . ?
C533 C534 C535 101.9(14) . . ?
C533 C534 H38 111.4 . . ?
C535 C534 H38 111.4 . . ?
C533 C534 H39 111.4 . . ?
C535 C534 H39 111.4 . . ?
H38 C534 H39 109.3 . . ?
C536 C535 C534 105.2(14) . . ?
C536 C535 H40 110.7 . . ?
C534 C535 H40 110.7 . . ?
C536 C535 H41 110.7 . . ?
C534 C535 H41 110.7 . . ?
H40 C535 H41 108.8 . . ?
O501 C536 C535 108.2(14) . . ?
O501 C536 H42 110.1 . . ?
C535 C536 H42 110.1 . . ?
O501 C536 H43 110.1 . . ?
C535 C536 H43 110.1 . . ?
H42 C536 H43 108.4 . . ?
C37 O2 C40 109.4(8) . . ?
C37 O2 Li1 136.2(10) . . ?
C40 O2 Li1 110.9(8) . . ?
O2 C37 C38 105.7(7) . . ?
O2 C37 H44 110.6 . . ?
C38 C37 H44 110.6 . . ?
O2 C37 H45 110.6 . . ?
C38 C37 H45 110.6 . . ?
H44 C37 H45 108.7 . . ?
C39 C38 C37 105.5(7) . . ?
C39 C38 H46 110.6 . . ?
C37 C38 H46 110.6 . . ?
C39 C38 H47 110.6 . . ?
C37 C38 H47 110.6 . . ?
H46 C38 H47 108.8 . . ?
C38 C39 C40 104.1(6) . . ?
C38 C39 H48 110.9 . . ?
C40 C39 H48 110.9 . . ?
C38 C39 H49 110.9 . . ?
C40 C39 H49 110.9 . . ?
H48 C39 H49 109.0 . . ?
O2 C40 C39 101.5(8) . . ?
O2 C40 H50 111.5 . . ?
C39 C40 H50 111.5 . . ?
O2 C40 H51 111.5 . . ?
C39 C40 H51 111.5 . . ?
H50 C40 H51 109.3 . . ?
C537 O502 C540 104.1(14) . . ?
C537 O502 Li1 135(2) . . ?
C540 O502 Li1 120.1(16) . . ?
O502 C537 C538 106.8(16) . . ?
O502 C537 H52 110.4 . . ?
C538 C537 H52 110.4 . . ?
O502 C537 H53 110.4 . . ?
C538 C537 H53 110.4 . . ?
H52 C537 H53 108.6 . . ?
C539 C538 C537 105.2(11) . . ?
C539 C538 H54 110.7 . . ?
C537 C538 H54 110.7 . . ?
C539 C538 H55 110.7 . . ?
C537 C538 H55 110.7 . . ?
H54 C538 H55 108.8 . . ?
C538 C539 C540 104.9(12) . . ?
C538 C539 H56 110.8 . . ?
C540 C539 H56 110.8 . . ?
C538 C539 H57 110.8 . . ?
C540 C539 H57 110.8 . . ?
H56 C539 H57 108.8 . . ?
O502 C540 C539 104.0(17) . . ?
O502 C540 H58 111.0 . . ?
C539 C540 H58 111.0 . . ?
O502 C540 H59 111.0 . . ?
C539 C540 H59 111.0 . . ?
H58 C540 H59 109.0 . . ?
O3 Li2 O4 106.6(5) . . ?
O3 Li2 N4 111.0(6) . . ?
O4 Li2 N4 118.1(3) . . ?
N4 Li2 O504 98.8(4) . . ?
N4 Li2 O503 108.3(12) . . ?
O504 Li2 O503 127.1(9) . . ?
O3 Li2 N6 104.6(4) . . ?
O4 Li2 N6 120.2(4) . . ?
N4 Li2 N6 95.5(3) . . ?
O504 Li2 N6 110.3(4) . . ?
O503 Li2 N6 111.2(9) . . ?
O3 Li2 C77 135.3(5) . . ?
O4 Li2 C77 31.1(2) . . ?
N4 Li2 C77 106.2(3) . . ?
N6 Li2 C77 95.6(3) . . ?
C41 N4 C44 105.3(3) . . ?
C41 N4 Li2 132.9(3) . . ?
C44 N4 Li2 120.4(3) . . ?
C45 N5 C44 128.4(3) . . ?
C48 N6 C45 105.4(3) . . ?
C48 N6 Li2 135.3(3) . . ?
C45 N6 Li2 119.3(3) . . ?
N4 C41 C42 111.5(3) . . ?
N4 C41 C49 123.3(3) . . ?
C42 C41 C49 125.2(3) . . ?
C43 C42 C41 107.9(3) . . ?
C43 C42 H60 126.1 . . ?
C41 C42 H60 126.1 . . ?
C42 C43 C44 105.1(3) . . ?
C42 C43 C55 126.2(3) . . ?
C44 C43 C55 128.7(3) . . ?
N5 C44 N4 127.7(3) . . ?
N5 C44 C43 122.1(3) . . ?
N4 C44 C43 110.2(3) . . ?
N5 C45 N6 128.1(3) . . ?
N5 C45 C46 122.1(3) . . ?
N6 C45 C46 109.8(3) . . ?
C47 C46 C45 105.4(3) . . ?
C47 C46 C61 125.8(3) . . ?
C45 C46 C61 128.8(3) . . ?
C46 C47 C48 107.9(3) . . ?
C46 C47 H61 126.1 . . ?
C48 C47 H61 126.1 . . ?
N6 C48 C47 111.6(3) . . ?
N6 C48 C567 129.0(11) . . ?
C47 C48 C567 119.2(11) . . ?
N6 C48 C67 121.3(5) . . ?
C47 C48 C67 127.1(5) . . ?
C50 C49 C54 117.9(4) . . ?
C50 C49 C41 121.9(3) . . ?
C54 C49 C41 120.2(3) . . ?
C49 C50 C51 120.9(4) . . ?
C49 C50 H62 119.5 . . ?
C51 C50 H62 119.5 . . ?
C52 C51 C50 120.0(4) . . ?
C52 C51 H63 120.0 . . ?
C50 C51 H63 120.0 . . ?
C53 C52 C51 120.1(4) . . ?
C53 C52 H64 119.9 . . ?
C51 C52 H64 119.9 . . ?
C52 C53 C54 119.9(4) . . ?
C52 C53 H65 120.0 . . ?
C54 C53 H65 120.0 . . ?
C49 C54 C53 121.1(4) . . ?
C49 C54 H66 119.4 . . ?
C53 C54 H66 119.4 . . ?
C60 C55 C56 117.6(4) . . ?
C60 C55 C43 122.8(3) . . ?
C56 C55 C43 119.5(3) . . ?
C57 C56 C55 121.2(4) . . ?
C57 C56 H67 119.4 . . ?
C55 C56 H67 119.4 . . ?
C58 C57 C56 120.0(4) . . ?
C58 C57 H68 120.0 . . ?
C56 C57 H68 120.0 . . ?
C57 C58 C59 120.5(4) . . ?
C57 C58 H69 119.8 . . ?
C59 C58 H69 119.8 . . ?
C58 C59 C60 120.0(4) . . ?
C58 C59 H70 120.0 . . ?
C60 C59 H70 120.0 . . ?
C55 C60 C59 120.8(3) . . ?
C55 C60 H71 119.6 . . ?
C59 C60 H71 119.6 . . ?
C62 C61 C66 117.5(4) . . ?
C62 C61 C46 122.7(3) . . ?
C66 C61 C46 119.8(3) . . ?
C61 C62 C63 120.5(4) . . ?
C61 C62 H72 119.8 . . ?
C63 C62 H72 119.8 . . ?
C64 C63 C62 121.2(4) . . ?
C64 C63 H73 119.4 . . ?
C62 C63 H73 119.4 . . ?
C63 C64 C65 119.2(4) . . ?
C63 C64 H74 120.4 . . ?
C65 C64 H74 120.4 . . ?
C64 C65 C66 120.1(4) . . ?
C64 C65 H75 120.0 . . ?
C66 C65 H75 120.0 . . ?
C65 C66 C61 121.6(4) . . ?
C65 C66 H76 119.2 . . ?
C61 C66 H76 119.2 . . ?
C72 C67 C68 116.8(7) . . ?
C72 C67 C48 125.6(8) . . ?
C68 C67 C48 117.5(9) . . ?
C69 C68 C67 120.7(9) . . ?
C69 C68 H77 119.6 . . ?
C67 C68 H77 119.6 . . ?
C70 C69 C68 121.2(9) . . ?
C70 C69 H78 119.4 . . ?
C68 C69 H78 119.4 . . ?
C71 C70 C69 119.5(8) . . ?
C71 C70 H79 120.2 . . ?
C69 C70 H79 120.2 . . ?
C70 C71 C72 119.7(7) . . ?
C70 C71 H80 120.2 . . ?
C72 C71 H80 120.2 . . ?
C71 C72 C67 122.1(6) . . ?
C71 C72 H81 119.0 . . ?
C67 C72 H81 119.0 . . ?
C568 C567 C572 120.2(16) . . ?
C568 C567 C48 125.1(19) . . ?
C572 C567 C48 114.2(18) . . ?
C569 C568 C567 119.6(17) . . ?
C569 C568 H82 120.2 . . ?
C567 C568 H82 120.2 . . ?
C570 C569 C568 119.9(18) . . ?
C570 C569 H83 120.1 . . ?
C568 C569 H83 120.1 . . ?
C571 C570 C569 120.1(17) . . ?
C571 C570 H84 120.0 . . ?
C569 C570 H84 120.0 . . ?
C570 C571 C572 120.9(15) . . ?
C570 C571 H85 119.5 . . ?
C572 C571 H85 119.5 . . ?
C571 C572 C567 118.3(14) . . ?
C571 C572 H86 120.8 . . ?
C567 C572 H86 120.8 . . ?
C76 O3 C73 109.0(7) . . ?
C76 O3 Li2 114.9(6) . . ?
C73 O3 Li2 136.0(9) . . ?
O3 C73 C74 104.8(7) . . ?
O3 C73 H87 110.8 . . ?
C74 C73 H87 110.8 . . ?
O3 C73 H88 110.8 . . ?
C74 C73 H88 110.8 . . ?
H87 C73 H88 108.9 . . ?
C75 C74 C73 106.5(6) . . ?
C75 C74 H89 110.4 . . ?
C73 C74 H89 110.4 . . ?
C75 C74 H90 110.4 . . ?
C73 C74 H90 110.4 . . ?
H89 C74 H90 108.6 . . ?
C76 C75 C74 108.3(6) . . ?
C76 C75 H91 110.0 . . ?
C74 C75 H91 110.0 . . ?
C76 C75 H92 110.0 . . ?
C74 C75 H92 110.0 . . ?
H91 C75 H92 108.4 . . ?
C75 C76 O3 110.8(6) . . ?
C75 C76 H93 109.5 . . ?
O3 C76 H93 109.5 . . ?
C75 C76 H94 109.5 . . ?
O3 C76 H94 109.5 . . ?
H93 C76 H94 108.1 . . ?
C576 O503 C573 106.5(15) . . ?
C576 O503 Li2 97.0(14) . . ?
C573 O503 Li2 145(3) . . ?
O503 C573 C574 108.3(14) . . ?
O503 C573 H95 110.0 . . ?
C574 C573 H95 110.0 . . ?
O503 C573 H96 110.0 . . ?
C574 C573 H96 110.0 . . ?
H95 C573 H96 108.4 . . ?
C575 C574 C573 105.7(12) . . ?
C575 C574 H97 110.6 . . ?
C573 C574 H97 110.6 . . ?
C575 C574 H98 110.6 . . ?
C573 C574 H98 110.6 . . ?
H97 C574 H98 108.7 . . ?
C576 C575 C574 105.1(12) . . ?
C576 C575 H99 110.7 . . ?
C574 C575 H99 110.7 . . ?
C576 C575 H100 110.7 . . ?
C574 C575 H100 110.7 . . ?
H99 C575 H100 108.8 . . ?
O503 C576 C575 111.4(13) . . ?
O503 C576 H101 109.3 . . ?
C575 C576 H101 109.3 . . ?
O503 C576 H102 109.3 . . ?
C575 C576 H102 109.3 . . ?
H101 C576 H102 108.0 . . ?
C77 O4 C80 103.0(5) . . ?
C77 O4 Li2 103.4(5) . . ?
C80 O4 Li2 137.7(5) . . ?
O4 C77 C78 105.2(7) . . ?
O4 C77 Li2 45.5(4) . . ?
C78 C77 Li2 109.3(7) . . ?
O4 C77 H103 110.7 . . ?
C78 C77 H103 110.7 . . ?
Li2 C77 H103 138.1 . . ?
O4 C77 H104 110.7 . . ?
C78 C77 H104 110.7 . . ?
Li2 C77 H104 67.1 . . ?
H103 C77 H104 108.8 . . ?
C77 C78 C79 102.6(9) . . ?
C77 C78 H105 111.2 . . ?
C79 C78 H105 111.2 . . ?
C77 C78 H106 111.2 . . ?
C79 C78 H106 111.2 . . ?
H105 C78 H106 109.2 . . ?
C78 C79 C80 104.1(8) . . ?
C78 C79 H107 110.9 . . ?
C80 C79 H107 110.9 . . ?
C78 C79 H108 110.9 . . ?
C80 C79 H108 110.9 . . ?
H107 C79 H108 108.9 . . ?
O4 C80 C79 106.4(6) . . ?
O4 C80 H109 110.5 . . ?
C79 C80 H109 110.5 . . ?
O4 C80 H110 110.5 . . ?
C79 C80 H110 110.5 . . ?
H109 C80 H110 108.6 . . ?
C580 O504 C577 104.4(10) . . ?
C580 O504 Li2 120.7(8) . . ?
C577 O504 Li2 132.4(9) . . ?
O504 C577 C578 105.8(14) . . ?
O504 C577 H111 110.6 . . ?
C578 C577 H111 110.6 . . ?
O504 C577 H112 110.6 . . ?
C578 C577 H112 110.6 . . ?
H111 C577 H112 108.7 . . ?
C579 C578 C577 103.2(14) . . ?
C579 C578 H113 111.1 . . ?
C577 C578 H113 111.1 . . ?
C579 C578 H114 111.1 . . ?
C577 C578 H114 111.1 . . ?
H113 C578 H114 109.1 . . ?
C578 C579 C580 106.7(11) . . ?
C578 C579 H115 110.4 . . ?
C580 C579 H115 110.4 . . ?
C578 C579 H116 110.4 . . ?
C580 C579 H116 110.4 . . ?
H115 C579 H116 108.6 . . ?
O504 C580 C579 105.5(8) . . ?
O504 C580 H117 110.7 . . ?
C579 C580 H117 110.7 . . ?
O504 C580 H118 110.7 . . ?
C579 C580 H118 110.7 . . ?
H117 C580 H118 108.8 . . ?
O506 Li3 N9 125.6(11) . . ?
O506 Li3 O5 107.4(6) . . ?
N9 Li3 O5 106.4(3) . . ?
N9 Li3 O6 117.7(9) . . ?
O5 Li3 O6 117.0(6) . . ?
O506 Li3 N7 109.9(8) . . ?
N9 Li3 N7 93.4(3) . . ?
O5 Li3 N7 113.9(3) . . ?
O6 Li3 N7 106.2(7) . . ?
C81 N7 C84 105.5(3) . . ?
C81 N7 Li3 131.7(3) . . ?
C84 N7 Li3 121.9(3) . . ?
C85 N8 C84 127.1(3) . . ?
C88 N9 C85 105.8(3) . . ?
C88 N9 Li3 130.2(3) . . ?
C85 N9 Li3 123.1(3) . . ?
N7 C81 C82 111.4(3) . . ?
N7 C81 C89 122.6(3) . . ?
C82 C81 C89 126.0(3) . . ?
C83 C82 C81 107.8(3) . . ?
C83 C82 H119 126.1 . . ?
C81 C82 H119 126.1 . . ?
C82 C83 C84 104.9(3) . . ?
C82 C83 C95 126.3(3) . . ?
C84 C83 C95 128.8(3) . . ?
N8 C84 N7 127.2(3) . . ?
N8 C84 C83 122.3(3) . . ?
N7 C84 C83 110.4(3) . . ?
N8 C85 N9 126.7(3) . . ?
N8 C85 C86 123.7(3) . . ?
N9 C85 C86 109.6(3) . . ?
C87 C86 C85 105.4(3) . . ?
C87 C86 C101 125.9(3) . . ?
C85 C86 C101 128.6(3) . . ?
C86 C87 C88 106.9(3) . . ?
C86 C87 H120 126.5 . . ?
C88 C87 H120 126.5 . . ?
N9 C88 C87 112.3(3) . . ?
N9 C88 C107 121.4(3) . . ?
C87 C88 C107 126.3(3) . . ?
C94 C89 C90 117.5(3) . . ?
C94 C89 C81 120.9(3) . . ?
C90 C89 C81 121.7(3) . . ?
C91 C90 C89 120.9(3) . . ?
C91 C90 H121 119.6 . . ?
C89 C90 H121 119.6 . . ?
C90 C91 C92 120.7(3) . . ?
C90 C91 H122 119.6 . . ?
C92 C91 H122 119.6 . . ?
C93 C92 C91 119.3(3) . . ?
C93 C92 H123 120.4 . . ?
C91 C92 H123 120.4 . . ?
C92 C93 C94 120.0(3) . . ?
C92 C93 H124 120.0 . . ?
C94 C93 H124 120.0 . . ?
C93 C94 C89 121.7(3) . . ?
C93 C94 H125 119.2 . . ?
C89 C94 H125 119.2 . . ?
C100 C95 C96 117.9(3) . . ?
C100 C95 C83 122.2(3) . . ?
C96 C95 C83 119.8(3) . . ?
C97 C96 C95 121.0(3) . . ?
C97 C96 H126 119.5 . . ?
C95 C96 H126 119.5 . . ?
C98 C97 C96 120.8(3) . . ?
C98 C97 H127 119.6 . . ?
C96 C97 H127 119.6 . . ?
C97 C98 C99 119.1(3) . . ?
C97 C98 H128 120.5 . . ?
C99 C98 H128 120.5 . . ?
C98 C99 C100 120.4(3) . . ?
C98 C99 H129 119.8 . . ?
C100 C99 H129 119.8 . . ?
C99 C100 C95 120.8(3) . . ?
C99 C100 H130 119.6 . . ?
C95 C100 H130 119.6 . . ?
C106 C101 C102 118.2(3) . . ?
C106 C101 C86 120.4(3) . . ?
C102 C101 C86 121.4(3) . . ?
C103 C102 C101 120.1(3) . . ?
C103 C102 H131 119.9 . . ?
C101 C102 H131 119.9 . . ?
C104 C103 C102 121.4(3) . . ?
C104 C103 H132 119.3 . . ?
C102 C103 H132 119.3 . . ?
C103 C104 C105 119.6(3) . . ?
C103 C104 H133 120.2 . . ?
C105 C104 H133 120.2 . . ?
C106 C105 C104 119.4(3) . . ?
C106 C105 H134 120.3 . . ?
C104 C105 H134 120.3 . . ?
C105 C106 C101 121.3(3) . . ?
C105 C106 H135 119.3 . . ?
C101 C106 H135 119.3 . . ?
C108 C107 C112 118.4(3) . . ?
C108 C107 C88 121.0(3) . . ?
C112 C107 C88 120.6(3) . . ?
C109 C108 C107 120.9(4) . . ?
C109 C108 H136 119.5 . . ?
C107 C108 H136 119.5 . . ?
C108 C109 C110 120.1(4) . . ?
C108 C109 H137 120.0 . . ?
C110 C109 H137 120.0 . . ?
C111 C110 C109 119.6(3) . . ?
C111 C110 H138 120.2 . . ?
C109 C110 H138 120.2 . . ?
C110 C111 C112 120.5(4) . . ?
C110 C111 H139 119.8 . . ?
C112 C111 H139 119.8 . . ?
C111 C112 C107 120.5(3) . . ?
C111 C112 H140 119.8 . . ?
C107 C112 H140 119.8 . . ?
C116 O5 C113 108.3(3) . . ?
C116 O5 Li3 112.0(3) . . ?
C113 O5 Li3 133.0(3) . . ?
O5 C113 C114 105.7(3) . . ?
O5 C113 H141 110.6 . . ?
C114 C113 H141 110.6 . . ?
O5 C113 H142 110.6 . . ?
C114 C113 H142 110.6 . . ?
H141 C113 H142 108.7 . . ?
C115 C114 C113 104.3(3) . . ?
C115 C114 H143 110.9 . . ?
C113 C114 H143 110.9 . . ?
C115 C114 H144 110.9 . . ?
C113 C114 H144 110.9 . . ?
H143 C114 H144 108.9 . . ?
C116 C115 C114 101.7(4) . . ?
C116 C115 H145 111.4 . . ?
C114 C115 H145 111.4 . . ?
C116 C115 H146 111.4 . . ?
C114 C115 H146 111.4 . . ?
H145 C115 H146 109.3 . . ?
O5 C116 C115 106.0(3) . . ?
O5 C116 H147 110.5 . . ?
C115 C116 H147 110.5 . . ?
O5 C116 H148 110.5 . . ?
C115 C116 H148 110.5 . . ?
H147 C116 H148 108.7 . . ?
C120 O6 C117 105.5(9) . . ?
C120 O6 Li3 127.5(11) . . ?
C117 O6 Li3 124.9(11) . . ?
O6 C117 C118 106.2(11) . . ?
O6 C117 H149 110.5 . . ?
C118 C117 H149 110.5 . . ?
O6 C117 H150 110.5 . . ?
C118 C117 H150 110.5 . . ?
H149 C117 H150 108.7 . . ?
C119 C118 C117 105.2(9) . . ?
C119 C118 H151 110.7 . . ?
C117 C118 H151 110.7 . . ?
C119 C118 H152 110.7 . . ?
C117 C118 H152 110.7 . . ?
H151 C118 H152 108.8 . . ?
C118 C119 C120 106.7(8) . . ?
C118 C119 H153 110.4 . . ?
C120 C119 H153 110.4 . . ?
C118 C119 H154 110.4 . . ?
C120 C119 H154 110.4 . . ?
H153 C119 H154 108.6 . . ?
O6 C120 C119 107.4(9) . . ?
O6 C120 H155 110.2 . . ?
C119 C120 H155 110.2 . . ?
O6 C120 H156 110.2 . . ?
C119 C120 H156 110.2 . . ?
H155 C120 H156 108.5 . . ?
C620 O506 C617 113.4(9) . . ?
C620 O506 Li3 127.4(11) . . ?
C617 O506 Li3 119.1(11) . . ?
O506 C617 C618 105.1(9) . . ?
O506 C617 H157 110.7 . . ?
C618 C617 H157 110.7 . . ?
O506 C617 H158 110.7 . . ?
C618 C617 H158 110.7 . . ?
H157 C617 H158 108.8 . . ?
C617 C618 C619 99.8(9) . . ?
C617 C618 H159 111.8 . . ?
C619 C618 H159 111.8 . . ?
C617 C618 H160 111.8 . . ?
C619 C618 H160 111.8 . . ?
H159 C618 H160 109.5 . . ?
C620 C619 C618 105.2(9) . . ?
C620 C619 H161 110.7 . . ?
C618 C619 H161 110.7 . . ?
C620 C619 H162 110.7 . . ?
C618 C619 H162 110.7 . . ?
H161 C619 H162 108.8 . . ?
O506 C620 C619 100.4(9) . . ?
O506 C620 H163 111.7 . . ?
C619 C620 H163 111.7 . . ?
O506 C620 H164 111.7 . . ?
C619 C620 H164 111.7 . . ?
H163 C620 H164 109.5 . . ?
O7 Li4 N10 116.6(3) . . ?
O7 Li4 N12 111.1(3) . . ?
N10 Li4 N12 97.6(2) . . ?
O7 Li4 O508 115(2) . . ?
N10 Li4 O508 108(3) . . ?
N12 Li4 O508 107.2(15) . . ?
O7 Li4 O8 116.7(4) . . ?
N10 Li4 O8 106.7(4) . . ?
N12 Li4 O8 106.1(3) . . ?
O7 Li4 C660 135.3(10) . . ?
N10 Li4 C660 104.9(11) . . ?
N12 Li4 C660 77.4(7) . . ?
O508 Li4 C660 30.6(9) . . ?
C121 N10 C124 105.9(2) . . ?
C121 N10 Li4 134.9(3) . . ?
C124 N10 Li4 119.0(3) . . ?
C124 N11 C125 128.6(3) . . ?
C128 N12 C125 105.1(3) . . ?
C128 N12 Li4 135.8(3) . . ?
C125 N12 Li4 118.7(2) . . ?
N10 C121 C122 111.4(3) . . ?
N10 C121 C129 122.5(3) . . ?
C122 C121 C129 126.1(3) . . ?
C123 C122 C121 107.9(3) . . ?
C123 C122 H165 126.1 . . ?
C121 C122 H165 126.1 . . ?
C122 C123 C124 105.0(3) . . ?
C122 C123 C135 127.4(3) . . ?
C124 C123 C135 127.5(3) . . ?
N11 C124 N10 128.0(3) . . ?
N11 C124 C123 122.2(3) . . ?
N10 C124 C123 109.7(3) . . ?
N11 C125 N12 127.7(3) . . ?
N11 C125 C126 122.1(3) . . ?
N12 C125 C126 110.3(3) . . ?
C127 C126 C125 105.5(3) . . ?
C127 C126 C141 126.4(3) . . ?
C125 C126 C141 128.1(3) . . ?
C126 C127 C128 107.6(3) . . ?
C126 C127 H166 126.2 . . ?
C128 C127 H166 126.2 . . ?
N12 C128 C127 111.6(3) . . ?
N12 C128 C647 122(4) . . ?
C127 C128 C647 127(4) . . ?
N12 C128 C147 122.6(4) . . ?
C127 C128 C147 125.8(4) . . ?
C130 C129 C134 117.7(3) . . ?
C130 C129 C121 121.6(3) . . ?
C134 C129 C121 120.7(3) . . ?
C131 C130 C129 121.1(3) . . ?
C131 C130 H167 119.5 . . ?
C129 C130 H167 119.5 . . ?
C132 C131 C130 120.2(3) . . ?
C132 C131 H168 119.9 . . ?
C130 C131 H168 119.9 . . ?
C133 C132 C131 119.7(3) . . ?
C133 C132 H169 120.1 . . ?
C131 C132 H169 120.1 . . ?
C132 C133 C134 120.4(3) . . ?
C132 C133 H170 119.8 . . ?
C134 C133 H170 119.8 . . ?
C133 C134 C129 120.9(3) . . ?
C133 C134 H171 119.6 . . ?
C129 C134 H171 119.6 . . ?
C136 C135 C140 117.9(3) . . ?
C136 C135 C123 120.0(3) . . ?
C140 C135 C123 122.1(3) . . ?
C137 C136 C135 121.2(3) . . ?
C137 C136 H172 119.4 . . ?
C135 C136 H172 119.4 . . ?
C136 C137 C138 120.3(3) . . ?
C136 C137 H173 119.8 . . ?
C138 C137 H173 119.8 . . ?
C139 C138 C137 118.9(3) . . ?
C139 C138 H174 120.5 . . ?
C137 C138 H174 120.5 . . ?
C138 C139 C140 121.0(3) . . ?
C138 C139 H175 119.5 . . ?
C140 C139 H175 119.5 . . ?
C139 C140 C135 120.6(3) . . ?
C139 C140 H176 119.7 . . ?
C135 C140 H176 119.7 . . ?
C142 C141 C146 118.0(3) . . ?
C142 C141 C126 121.9(3) . . ?
C146 C141 C126 120.1(3) . . ?
C143 C142 C141 121.0(3) . . ?
C143 C142 H177 119.5 . . ?
C141 C142 H177 119.5 . . ?
C142 C143 C144 120.0(3) . . ?
C142 C143 H178 120.0 . . ?
C144 C143 H178 120.0 . . ?
C145 C144 C143 119.7(3) . . ?
C145 C144 H179 120.1 . . ?
C143 C144 H179 120.1 . . ?
C144 C145 C146 119.9(3) . . ?
C144 C145 H180 120.0 . . ?
C146 C145 H180 120.0 . . ?
C145 C146 C141 121.3(3) . . ?
C145 C146 H181 119.3 . . ?
C141 C146 H181 119.3 . . ?
C152 C147 C148 116.5(4) . . ?
C152 C147 C128 123.1(7) . . ?
C148 C147 C128 120.4(6) . . ?
C149 C148 C147 122.1(4) . . ?
C149 C148 H182 119.0 . . ?
C147 C148 H182 119.0 . . ?
C148 C149 C150 119.9(4) . . ?
C148 C149 H183 120.0 . . ?
C150 C149 H183 120.0 . . ?
C151 C150 C149 118.7(4) . . ?
C151 C150 H184 120.7 . . ?
C149 C150 H184 120.7 . . ?
C150 C151 C152 120.7(4) . . ?
C150 C151 H185 119.7 . . ?
C152 C151 H185 119.7 . . ?
C147 C152 C151 122.2(4) . . ?
C147 C152 H186 118.9 . . ?
C151 C152 H186 118.9 . . ?
C652 C647 C648 118(3) . . ?
C652 C647 C128 128(4) . . ?
C648 C647 C128 113(3) . . ?
C649 C648 C647 120(2) . . ?
C649 C648 H187 120.0 . . ?
C647 C648 H187 120.0 . . ?
C648 C649 C650 116(3) . . ?
C648 C649 H188 121.9 . . ?
C650 C649 H188 121.9 . . ?
C651 C650 C649 117(3) . . ?
C651 C650 H189 121.3 . . ?
C649 C650 H189 121.3 . . ?
C650 C651 C652 118(2) . . ?
C650 C651 H190 121.0 . . ?
C652 C651 H190 121.0 . . ?
C647 C652 C651 120(2) . . ?
C647 C652 H191 119.9 . . ?
C651 C652 H191 119.9 . . ?
C156 O7 C153 104.6(3) . . ?
C156 O7 Li4 128.2(3) . . ?
C153 O7 Li4 126.3(3) . . ?
O7 C153 C154 104.2(3) . . ?
O7 C153 H192 110.9 . . ?
C154 C153 H192 110.9 . . ?
O7 C153 H193 110.9 . . ?
C154 C153 H193 110.9 . . ?
H192 C153 H193 108.9 . . ?
C155 C154 C153 105.4(3) . . ?
C155 C154 H194 110.7 . . ?
C153 C154 H194 110.7 . . ?
C155 C154 H195 110.7 . . ?
C153 C154 H195 110.7 . . ?
H194 C154 H195 108.8 . . ?
C156 C155 C154 104.4(3) . . ?
C156 C155 H196 110.9 . . ?
C154 C155 H196 110.9 . . ?
C156 C155 H197 110.9 . . ?
C154 C155 H197 110.9 . . ?
H196 C155 H197 108.9 . . ?
O7 C156 C155 105.4(3) . . ?
O7 C156 H198 110.7 . . ?
C155 C156 H198 110.7 . . ?
O7 C156 H199 110.7 . . ?
C155 C156 H199 110.7 . . ?
H198 C156 H199 108.8 . . ?
C160 O8 C157 109.7(4) . . ?
C160 O8 Li4 109.4(5) . . ?
C157 O8 Li4 140.6(6) . . ?
O8 C157 C158 105.8(5) . . ?
O8 C157 H200 110.6 . . ?
C158 C157 H200 110.6 . . ?
O8 C157 H201 110.6 . . ?
C158 C157 H201 110.6 . . ?
H200 C157 H201 108.7 . . ?
C157 C158 C159 107.5(4) . . ?
C157 C158 H202 110.2 . . ?
C159 C158 H202 110.2 . . ?
C157 C158 H203 110.2 . . ?
C159 C158 H203 110.2 . . ?
H202 C158 H203 108.5 . . ?
C160 C159 C158 103.3(5) . . ?
C160 C159 H204 111.1 . . ?
C158 C159 H204 111.1 . . ?
C160 C159 H205 111.1 . . ?
C158 C159 H205 111.1 . . ?
H204 C159 H205 109.1 . . ?
O8 C160 C159 107.0(5) . . ?
O8 C160 H206 110.3 . . ?
C159 C160 H206 110.3 . . ?
O8 C160 H207 110.3 . . ?
C159 C160 H207 110.3 . . ?
H206 C160 H207 108.6 . . ?
C660 O508 C657 105.9(16) . . ?
C660 O508 Li4 105(2) . . ?
C657 O508 Li4 149(3) . . ?
O508 C657 C658 101(2) . . ?
O508 C657 H208 111.7 . . ?
C658 C657 H208 111.7 . . ?
O508 C657 H209 111.7 . . ?
C658 C657 H209 111.7 . . ?
H208 C657 H209 109.4 . . ?
C659 C658 C657 98(2) . . ?
C659 C658 H210 112.1 . . ?
C657 C658 H210 112.1 . . ?
C659 C658 H211 112.1 . . ?
C657 C658 H211 112.1 . . ?
H210 C658 H211 109.7 . . ?
C660 C659 C658 95(2) . . ?
C660 C659 H212 112.7 . . ?
C658 C659 H212 112.7 . . ?
C660 C659 H213 112.7 . . ?
C658 C659 H213 112.7 . . ?
H212 C659 H213 110.2 . . ?
O508 C660 C659 106.8(18) . . ?
O508 C660 Li4 44.5(14) . . ?
C659 C660 Li4 151(2) . . ?
O508 C660 H214 110.4 . . ?
C659 C660 H214 110.4 . . ?
Li4 C660 H214 87.8 . . ?
O508 C660 H215 110.4 . . ?
C659 C660 H215 110.4 . . ?
Li4 C660 H215 83.1 . . ?
H214 C660 H215 108.6 . . ?
C162 C161 H216 109.5 . . ?
C162 C161 H217 109.5 . . ?
H216 C161 H217 109.5 . . ?
C162 C161 H218 109.5 . . ?
H216 C161 H218 109.5 . . ?
H217 C161 H218 109.5 . . ?
C161 C162 C163 111.1(14) . . ?
C161 C162 H219 109.4 . . ?
C163 C162 H219 109.4 . . ?
C161 C162 H220 109.4 . . ?
C163 C162 H220 109.4 . . ?
H219 C162 H220 108.0 . . ?
C164 C163 C162 107.1(13) . . ?
C164 C163 H221 110.3 . . ?
C162 C163 H221 110.3 . . ?
C164 C163 H222 110.3 . . ?
C162 C163 H222 110.3 . . ?
H221 C163 H222 108.5 . . ?
C163 C164 C165 106.1(13) . . ?
C163 C164 H223 110.5 . . ?
C165 C164 H223 110.5 . . ?
C163 C164 H224 110.5 . . ?
C165 C164 H224 110.5 . . ?
H223 C164 H224 108.7 . . ?
C164 C165 H225 109.5 . . ?
C164 C165 H226 109.5 . . ?
H225 C165 H226 109.5 . . ?
C164 C165 H227 109.5 . . ?
H225 C165 H227 109.5 . . ?
H226 C165 H227 109.5 . . ?
C662 C661 H228 109.5 . . ?
C662 C661 H229 109.5 . . ?
H228 C661 H229 109.5 . . ?
C662 C661 H230 109.5 . . ?
H228 C661 H230 109.5 . . ?
H229 C661 H230 109.5 . . ?
C661 C662 C663 117.3(15) . . ?
C661 C662 H231 108.0 . . ?
C663 C662 H231 108.0 . . ?
C661 C662 H232 108.0 . . ?
C663 C662 H232 108.0 . . ?
H231 C662 H232 107.2 . . ?
C662 C663 C664 114.1(13) . . ?
C662 C663 H233 108.7 . . ?
C664 C663 H233 108.7 . . ?
C662 C663 H234 108.7 . . ?
C664 C663 H234 108.7 . . ?
H233 C663 H234 107.6 . . ?
C663 C664 C665 107.4(12) . . ?
C663 C664 H235 110.2 . . ?
C665 C664 H235 110.2 . . ?
C663 C664 H236 110.2 . . ?
C665 C664 H236 110.2 . . ?
H235 C664 H236 108.5 . . ?
C664 C665 H237 109.5 . . ?
C664 C665 H238 109.5 . . ?
H237 C665 H238 109.5 . . ?
C664 C665 H239 109.5 . . ?
H237 C665 H239 109.5 . . ?
H238 C665 H239 109.5 . . ?
C167 C166 H240 109.5 . . ?
C167 C166 H241 109.5 . . ?
H240 C166 H241 109.5 . . ?
C167 C166 H242 109.5 . . ?
H240 C166 H242 109.5 . . ?
H241 C166 H242 109.5 . . ?
C166 C167 C168 109.2(14) . . ?
C166 C167 H243 109.8 . . ?
C168 C167 H243 109.8 . . ?
C166 C167 H244 109.8 . . ?
C168 C167 H244 109.8 . . ?
H243 C167 H244 108.3 . . ?
C169 C168 C167 114.2(12) . . ?
C169 C168 H245 108.7 . . ?
C167 C168 H245 108.7 . . ?
C169 C168 H246 108.7 . . ?
C167 C168 H246 108.7 . . ?
H245 C168 H246 107.6 . . ?
C168 C169 C170 117.6(13) . . ?
C168 C169 H247 107.9 . . ?
C170 C169 H247 107.9 . . ?
C168 C169 H248 107.9 . . ?
C170 C169 H248 107.9 . . ?
H247 C169 H248 107.2 . . ?
C169 C170 H249 109.5 . . ?
C169 C170 H250 109.5 . . ?
H249 C170 H250 109.5 . . ?
C169 C170 H251 109.5 . . ?
H249 C170 H251 109.5 . . ?
H250 C170 H251 109.5 . . ?
C667 C666 H252 109.5 . . ?
C667 C666 H253 109.5 . . ?
H252 C666 H253 109.5 . . ?
C667 C666 H254 109.5 . . ?
H252 C666 H254 109.5 . . ?
H253 C666 H254 109.5 . . ?
C666 C667 C668 114.5(14) . . ?
C666 C667 H255 108.6 . . ?
C668 C667 H255 108.6 . . ?
C666 C667 H256 108.6 . . ?
C668 C667 H256 108.6 . . ?
H255 C667 H256 107.6 . . ?
C667 C668 C669 109.5(11) . . ?
C667 C668 H257 109.8 . . ?
C669 C668 H257 109.8 . . ?
C667 C668 H258 109.8 . . ?
C669 C668 H258 109.8 . . ?
H257 C668 H258 108.2 . . ?
C668 C669 C670 114.7(12) . . ?
C668 C669 H259 108.6 . . ?
C670 C669 H259 108.6 . . ?
C668 C669 H260 108.6 . . ?
C670 C669 H260 108.6 . . ?
H259 C669 H260 107.6 . . ?
C669 C670 H261 109.5 . . ?
C669 C670 H262 109.5 . . ?
H261 C670 H262 109.5 . . ?
C669 C670 H263 109.5 . . ?
H261 C670 H263 109.5 . . ?
H262 C670 H263 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 C2 0.0(4) . . . . ?
Li1 N1 C1 C2 -167.2(3) . . . . ?
C4 N1 C1 C9 179.5(3) . . . . ?
Li1 N1 C1 C9 12.4(5) . . . . ?
N1 C1 C2 C3 -1.3(4) . . . . ?
C9 C1 C2 C3 179.2(3) . . . . ?
C1 C2 C3 C4 1.9(3) . . . . ?
C1 C2 C3 C15 179.7(3) . . . . ?
C5 N2 C4 N1 4.2(5) . . . . ?
C5 N2 C4 C3 -173.3(3) . . . . ?
C1 N1 C4 N2 -176.5(3) . . . . ?
Li1 N1 C4 N2 -8.0(5) . . . . ?
C1 N1 C4 C3 1.2(3) . . . . ?
Li1 N1 C4 C3 169.7(3) . . . . ?
C2 C3 C4 N2 175.9(3) . . . . ?
C15 C3 C4 N2 -1.9(5) . . . . ?
C2 C3 C4 N1 -2.0(3) . . . . ?
C15 C3 C4 N1 -179.7(3) . . . . ?
C4 N2 C5 N3 4.7(5) . . . . ?
C4 N2 C5 C6 -173.6(3) . . . . ?
C8 N3 C5 N2 -178.6(3) . . . . ?
Li1 N3 C5 N2 -7.6(5) . . . . ?
C8 N3 C5 C6 -0.1(4) . . . . ?
Li1 N3 C5 C6 170.8(3) . . . . ?
N2 C5 C6 C7 177.5(3) . . . . ?
N3 C5 C6 C7 -1.1(4) . . . . ?
N2 C5 C6 C21 -2.8(5) . . . . ?
N3 C5 C6 C21 178.6(3) . . . . ?
C5 C6 C7 C8 1.7(4) . . . . ?
C21 C6 C7 C8 -178.0(3) . . . . ?
C5 N3 C8 C7 1.2(4) . . . . ?
Li1 N3 C8 C7 -168.4(3) . . . . ?
C5 N3 C8 C27 -176.2(14) . . . . ?
Li1 N3 C8 C27 14.2(15) . . . . ?
C5 N3 C8 C527 179(3) . . . . ?
Li1 N3 C8 C527 9(3) . . . . ?
C6 C7 C8 N3 -1.9(4) . . . . ?
C6 C7 C8 C27 175.2(15) . . . . ?
C6 C7 C8 C527 -180(2) . . . . ?
N1 C1 C9 C10 38.5(5) . . . . ?
C2 C1 C9 C10 -142.1(4) . . . . ?
N1 C1 C9 C14 -140.7(3) . . . . ?
C2 C1 C9 C14 38.7(5) . . . . ?
C14 C9 C10 C11 1.7(5) . . . . ?
C1 C9 C10 C11 -177.5(3) . . . . ?
C9 C10 C11 C12 -0.5(6) . . . . ?
C10 C11 C12 C13 -0.5(6) . . . . ?
C11 C12 C13 C14 0.2(6) . . . . ?
C12 C13 C14 C9 1.1(6) . . . . ?
C10 C9 C14 C13 -2.0(5) . . . . ?
C1 C9 C14 C13 177.2(3) . . . . ?
C2 C3 C15 C16 -29.4(5) . . . . ?
C4 C3 C15 C16 147.9(3) . . . . ?
C2 C3 C15 C20 150.5(3) . . . . ?
C4 C3 C15 C20 -32.2(5) . . . . ?
C20 C15 C16 C17 0.0(5) . . . . ?
C3 C15 C16 C17 179.9(3) . . . . ?
C15 C16 C17 C18 0.0(5) . . . . ?
C16 C17 C18 C19 0.3(5) . . . . ?
C17 C18 C19 C20 -0.6(5) . . . . ?
C18 C19 C20 C15 0.6(5) . . . . ?
C16 C15 C20 C19 -0.3(4) . . . . ?
C3 C15 C20 C19 179.8(3) . . . . ?
C7 C6 C21 C22 152.1(3) . . . . ?
C5 C6 C21 C22 -27.5(5) . . . . ?
C7 C6 C21 C26 -26.0(5) . . . . ?
C5 C6 C21 C26 154.4(3) . . . . ?
C26 C21 C22 C23 1.4(5) . . . . ?
C6 C21 C22 C23 -176.7(3) . . . . ?
C21 C22 C23 C24 -0.6(5) . . . . ?
C22 C23 C24 C25 -0.4(5) . . . . ?
C23 C24 C25 C26 0.5(6) . . . . ?
C24 C25 C26 C21 0.4(6) . . . . ?
C22 C21 C26 C25 -1.3(5) . . . . ?
C6 C21 C26 C25 176.9(3) . . . . ?
N3 C8 C27 C32 17(3) . . . . ?
C7 C8 C27 C32 -159(2) . . . . ?
N3 C8 C27 C28 -172.1(15) . . . . ?
C7 C8 C27 C28 11(3) . . . . ?
C32 C27 C28 C29 -8(3) . . . . ?
C8 C27 C28 C29 -178.8(15) . . . . ?
C27 C28 C29 C30 3(2) . . . . ?
C28 C29 C30 C31 -2(2) . . . . ?
C29 C30 C31 C32 5(3) . . . . ?
C28 C27 C32 C31 12(4) . . . . ?
C8 C27 C32 C31 -178(3) . . . . ?
C30 C31 C32 C27 -11(4) . . . . ?
N3 C8 C527 C532 24(5) . . . . ?
C7 C8 C527 C532 -158(3) . . . . ?
N3 C8 C527 C528 -144(3) . . . . ?
C7 C8 C527 C528 34(6) . . . . ?
C532 C527 C528 C529 7(5) . . . . ?
C8 C527 C528 C529 175(3) . . . . ?
C527 C528 C529 C530 0(3) . . . . ?
C528 C529 C530 C531 -2(3) . . . . ?
C529 C530 C531 C532 -4(5) . . . . ?
C528 C527 C532 C531 -13(7) . . . . ?
C8 C527 C532 C531 178(5) . . . . ?
C530 C531 C532 C527 12(7) . . . . ?
C36 O1 C33 C34 -37.2(9) . . . . ?
Li1 O1 C33 C34 116.5(11) . . . . ?
O1 C33 C34 C35 16.5(9) . . . . ?
C33 C34 C35 C36 8.8(9) . . . . ?
C33 O1 C36 C35 43.4(9) . . . . ?
Li1 O1 C36 C35 -121.2(6) . . . . ?
C34 C35 C36 O1 -31.3(9) . . . . ?
C536 O501 C533 C534 -39(2) . . . . ?
Li1 O501 C533 C534 120.6(16) . . . . ?
O501 C533 C534 C535 36(2) . . . . ?
C533 C534 C535 C536 -19(3) . . . . ?
C533 O501 C536 C535 26(3) . . . . ?
Li1 O501 C536 C535 -131(2) . . . . ?
C534 C535 C536 O501 -3(3) . . . . ?
C40 O2 C37 C38 21(3) . . . . ?
Li1 O2 C37 C38 177(2) . . . . ?
O2 C37 C38 C39 3(2) . . . . ?
C37 C38 C39 C40 -23.7(13) . . . . ?
C37 O2 C40 C39 -36(2) . . . . ?
Li1 O2 C40 C39 161.7(14) . . . . ?
C38 C39 C40 O2 35.6(15) . . . . ?
C540 O502 C537 C538 -31(5) . . . . ?
Li1 O502 C537 C538 140(4) . . . . ?
O502 C537 C538 C539 11(4) . . . . ?
C537 C538 C539 C540 13(3) . . . . ?
C537 O502 C540 C539 39(4) . . . . ?
Li1 O502 C540 C539 -134(3) . . . . ?
C538 C539 C540 O502 -33(3) . . . . ?
C44 N4 C41 C42 0.8(3) . . . . ?
Li2 N4 C41 C42 -165.9(3) . . . . ?
C44 N4 C41 C49 -177.6(3) . . . . ?
Li2 N4 C41 C49 15.8(5) . . . . ?
N4 C41 C42 C43 -1.5(4) . . . . ?
C49 C41 C42 C43 176.8(3) . . . . ?
C41 C42 C43 C44 1.5(4) . . . . ?
C41 C42 C43 C55 -179.6(3) . . . . ?
C45 N5 C44 N4 6.5(5) . . . . ?
C45 N5 C44 C43 -170.9(3) . . . . ?
C41 N4 C44 N5 -177.4(3) . . . . ?
Li2 N4 C44 N5 -8.7(5) . . . . ?
C41 N4 C44 C43 0.2(3) . . . . ?
Li2 N4 C44 C43 168.9(3) . . . . ?
C42 C43 C44 N5 176.7(3) . . . . ?
C55 C43 C44 N5 -2.2(5) . . . . ?
C42 C43 C44 N4 -1.1(3) . . . . ?
C55 C43 C44 N4 -180.0(3) . . . . ?
C44 N5 C45 N6 2.4(5) . . . . ?
C44 N5 C45 C46 179.8(3) . . . . ?
C48 N6 C45 N5 176.4(3) . . . . ?
Li2 N6 C45 N5 -6.3(5) . . . . ?
C48 N6 C45 C46 -1.3(3) . . . . ?
Li2 N6 C45 C46 176.0(3) . . . . ?
N5 C45 C46 C47 -177.6(3) . . . . ?
N6 C45 C46 C47 0.2(3) . . . . ?
N5 C45 C46 C61 2.7(5) . . . . ?
N6 C45 C46 C61 -179.5(3) . . . . ?
C45 C46 C47 C48 1.0(4) . . . . ?
C61 C46 C47 C48 -179.4(3) . . . . ?
C45 N6 C48 C47 1.9(4) . . . . ?
Li2 N6 C48 C47 -174.8(3) . . . . ?
C45 N6 C48 C567 -173(4) . . . . ?
Li2 N6 C48 C567 10(4) . . . . ?
C45 N6 C48 C67 -178.4(12) . . . . ?
Li2 N6 C48 C67 4.9(13) . . . . ?
C46 C47 C48 N6 -1.9(4) . . . . ?
C46 C47 C48 C567 174(3) . . . . ?
C46 C47 C48 C67 178.4(13) . . . . ?
N4 C41 C49 C50 19.2(5) . . . . ?
C42 C41 C49 C50 -158.9(3) . . . . ?
N4 C41 C49 C54 -160.3(3) . . . . ?
C42 C41 C49 C54 21.6(5) . . . . ?
C54 C49 C50 C51 1.8(5) . . . . ?
C41 C49 C50 C51 -177.7(3) . . . . ?
C49 C50 C51 C52 -2.0(6) . . . . ?
C50 C51 C52 C53 0.9(6) . . . . ?
C51 C52 C53 C54 0.4(6) . . . . ?
C50 C49 C54 C53 -0.5(5) . . . . ?
C41 C49 C54 C53 179.0(3) . . . . ?
C52 C53 C54 C49 -0.6(6) . . . . ?
C42 C43 C55 C60 152.0(3) . . . . ?
C44 C43 C55 C60 -29.4(5) . . . . ?
C42 C43 C55 C56 -26.7(5) . . . . ?
C44 C43 C55 C56 151.9(3) . . . . ?
C60 C55 C56 C57 0.5(6) . . . . ?
C43 C55 C56 C57 179.3(4) . . . . ?
C55 C56 C57 C58 -0.2(6) . . . . ?
C56 C57 C58 C59 -0.1(6) . . . . ?
C57 C58 C59 C60 0.0(6) . . . . ?
C56 C55 C60 C59 -0.6(5) . . . . ?
C43 C55 C60 C59 -179.3(3) . . . . ?
C58 C59 C60 C55 0.3(5) . . . . ?
C47 C46 C61 C62 151.1(3) . . . . ?
C45 C46 C61 C62 -29.3(5) . . . . ?
C47 C46 C61 C66 -26.3(5) . . . . ?
C45 C46 C61 C66 153.3(3) . . . . ?
C66 C61 C62 C63 -2.2(5) . . . . ?
C46 C61 C62 C63 -179.6(3) . . . . ?
C61 C62 C63 C64 1.9(5) . . . . ?
C62 C63 C64 C65 -0.3(5) . . . . ?
C63 C64 C65 C66 -0.9(6) . . . . ?
C64 C65 C66 C61 0.6(6) . . . . ?
C62 C61 C66 C65 0.9(5) . . . . ?
C46 C61 C66 C65 178.4(3) . . . . ?
N6 C48 C67 C72 -19(3) . . . . ?
C47 C48 C67 C72 161.0(13) . . . . ?
N6 C48 C67 C68 165.7(15) . . . . ?
C47 C48 C67 C68 -15(3) . . . . ?
C72 C67 C68 C69 4(3) . . . . ?
C48 C67 C68 C69 180(2) . . . . ?
C67 C68 C69 C70 -4(3) . . . . ?
C68 C69 C70 C71 2(3) . . . . ?
C69 C70 C71 C72 -1.4(17) . . . . ?
C70 C71 C72 C67 1.7(16) . . . . ?
C68 C67 C72 C71 -3(3) . . . . ?
C48 C67 C72 C71 -178.5(14) . . . . ?
N6 C48 C567 C568 176(4) . . . . ?
C47 C48 C567 C568 1(7) . . . . ?
N6 C48 C567 C572 4(7) . . . . ?
C47 C48 C567 C572 -171(3) . . . . ?
C572 C567 C568 C569 -10(9) . . . . ?
C48 C567 C568 C569 179(5) . . . . ?
C567 C568 C569 C570 6(8) . . . . ?
C568 C569 C570 C571 -4(7) . . . . ?
C569 C570 C571 C572 6(4) . . . . ?
C570 C571 C572 C567 -9(4) . . . . ?
C568 C567 C572 C571 11(7) . . . . ?
C48 C567 C572 C571 -177(3) . . . . ?
C76 O3 C73 C74 6.3(15) . . . . ?
Li2 O3 C73 C74 -176.8(13) . . . . ?
O3 C73 C74 C75 -7.8(14) . . . . ?
C73 C74 C75 C76 6.7(13) . . . . ?
C74 C75 C76 O3 -2.9(13) . . . . ?
C73 O3 C76 C75 -2.3(15) . . . . ?
Li2 O3 C76 C75 -180.0(9) . . . . ?
C576 O503 C573 C574 4(5) . . . . ?
Li2 O503 C573 C574 133(4) . . . . ?
O503 C573 C574 C575 7(4) . . . . ?
C573 C574 C575 C576 -15(3) . . . . ?
C573 O503 C576 C575 -14(4) . . . . ?
Li2 O503 C576 C575 -167.0(19) . . . . ?
C574 C575 C576 O503 18(3) . . . . ?
C80 O4 C77 C78 44.4(9) . . . . ?
Li2 O4 C77 C78 -102.3(7) . . . . ?
C80 O4 C77 Li2 146.7(6) . . . . ?
O4 C77 C78 C79 -33.3(11) . . . . ?
Li2 C77 C78 C79 -80.9(10) . . . . ?
C77 C78 C79 C80 10.0(12) . . . . ?
C77 O4 C80 C79 -37.3(9) . . . . ?
Li2 O4 C80 C79 90.0(10) . . . . ?
C78 C79 C80 O4 16.1(12) . . . . ?
C580 O504 C577 C578 38.8(19) . . . . ?
Li2 O504 C577 C578 -122.8(17) . . . . ?
O504 C577 C578 C579 -27(2) . . . . ?
C577 C578 C579 C580 6(2) . . . . ?
C577 O504 C580 C579 -34.4(16) . . . . ?
Li2 O504 C580 C579 129.9(10) . . . . ?
C578 C579 C580 O504 17(2) . . . . ?
C84 N7 C81 C82 -0.9(4) . . . . ?
Li3 N7 C81 C82 167.5(3) . . . . ?
C84 N7 C81 C89 178.2(3) . . . . ?
Li3 N7 C81 C89 -13.5(5) . . . . ?
N7 C81 C82 C83 1.6(4) . . . . ?
C89 C81 C82 C83 -177.3(3) . . . . ?
C81 C82 C83 C84 -1.6(4) . . . . ?
C81 C82 C83 C95 179.3(3) . . . . ?
C85 N8 C84 N7 -5.2(5) . . . . ?
C85 N8 C84 C83 171.0(3) . . . . ?
C81 N7 C84 N8 176.3(3) . . . . ?
Li3 N7 C84 N8 6.5(5) . . . . ?
C81 N7 C84 C83 -0.2(4) . . . . ?
Li3 N7 C84 C83 -170.0(3) . . . . ?
C82 C83 C84 N8 -175.6(3) . . . . ?
C95 C83 C84 N8 3.5(5) . . . . ?
C82 C83 C84 N7 1.2(4) . . . . ?
C95 C83 C84 N7 -179.8(3) . . . . ?
C84 N8 C85 N9 -3.0(5) . . . . ?
C84 N8 C85 C86 176.4(3) . . . . ?
C88 N9 C85 N8 178.1(3) . . . . ?
Li3 N9 C85 N8 8.0(5) . . . . ?
C88 N9 C85 C86 -1.4(3) . . . . ?
Li3 N9 C85 C86 -171.5(3) . . . . ?
N8 C85 C86 C87 -177.7(3) . . . . ?
N9 C85 C86 C87 1.8(4) . . . . ?
N8 C85 C86 C101 0.2(5) . . . . ?
N9 C85 C86 C101 179.7(3) . . . . ?
C85 C86 C87 C88 -1.6(4) . . . . ?
C101 C86 C87 C88 -179.5(3) . . . . ?
C85 N9 C88 C87 0.4(4) . . . . ?
Li3 N9 C88 C87 169.5(3) . . . . ?
C85 N9 C88 C107 -178.4(3) . . . . ?
Li3 N9 C88 C107 -9.2(5) . . . . ?
C86 C87 C88 N9 0.8(4) . . . . ?
C86 C87 C88 C107 179.5(3) . . . . ?
N7 C81 C89 C94 158.1(3) . . . . ?
C82 C81 C89 C94 -23.1(5) . . . . ?
N7 C81 C89 C90 -20.8(5) . . . . ?
C82 C81 C89 C90 158.0(3) . . . . ?
C94 C89 C90 C91 -1.8(5) . . . . ?
C81 C89 C90 C91 177.2(3) . . . . ?
C89 C90 C91 C92 1.6(6) . . . . ?
C90 C91 C92 C93 -1.0(6) . . . . ?
C91 C92 C93 C94 0.8(6) . . . . ?
C92 C93 C94 C89 -1.1(6) . . . . ?
C90 C89 C94 C93 1.5(5) . . . . ?
C81 C89 C94 C93 -177.4(3) . . . . ?
C82 C83 C95 C100 -150.8(3) . . . . ?
C84 C83 C95 C100 30.4(5) . . . . ?
C82 C83 C95 C96 27.6(5) . . . . ?
C84 C83 C95 C96 -151.2(3) . . . . ?
C100 C95 C96 C97 0.2(5) . . . . ?
C83 C95 C96 C97 -178.3(3) . . . . ?
C95 C96 C97 C98 -0.7(6) . . . . ?
C96 C97 C98 C99 1.0(5) . . . . ?
C97 C98 C99 C100 -0.8(5) . . . . ?
C98 C99 C100 C95 0.3(5) . . . . ?
C96 C95 C100 C99 0.0(5) . . . . ?
C83 C95 C100 C99 178.5(3) . . . . ?
C87 C86 C101 C106 21.4(5) . . . . ?
C85 C86 C101 C106 -156.1(3) . . . . ?
C87 C86 C101 C102 -157.8(3) . . . . ?
C85 C86 C101 C102 24.7(5) . . . . ?
C106 C101 C102 C103 0.7(5) . . . . ?
C86 C101 C102 C103 180.0(3) . . . . ?
C101 C102 C103 C104 -1.0(6) . . . . ?
C102 C103 C104 C105 0.6(6) . . . . ?
C103 C104 C105 C106 0.1(5) . . . . ?
C104 C105 C106 C101 -0.3(5) . . . . ?
C102 C101 C106 C105 -0.1(5) . . . . ?
C86 C101 C106 C105 -179.4(3) . . . . ?
N9 C88 C107 C108 136.8(3) . . . . ?
C87 C88 C107 C108 -41.8(5) . . . . ?
N9 C88 C107 C112 -42.0(5) . . . . ?
C87 C88 C107 C112 139.4(3) . . . . ?
C112 C107 C108 C109 2.9(5) . . . . ?
C88 C107 C108 C109 -175.9(3) . . . . ?
C107 C108 C109 C110 -1.8(5) . . . . ?
C108 C109 C110 C111 -0.8(6) . . . . ?
C109 C110 C111 C112 2.3(5) . . . . ?
C110 C111 C112 C107 -1.2(5) . . . . ?
C108 C107 C112 C111 -1.4(5) . . . . ?
C88 C107 C112 C111 177.4(3) . . . . ?
C116 O5 C113 C114 4.7(4) . . . . ?
Li3 O5 C113 C114 -143.2(4) . . . . ?
O5 C113 C114 C115 18.3(5) . . . . ?
C113 C114 C115 C116 -33.4(5) . . . . ?
C113 O5 C116 C115 -26.7(4) . . . . ?
Li3 O5 C116 C115 128.6(3) . . . . ?
C114 C115 C116 O5 37.1(4) . . . . ?
C120 O6 C117 C118 -28(3) . . . . ?
Li3 O6 C117 C118 136.3(19) . . . . ?
O6 C117 C118 C119 30(2) . . . . ?
C117 C118 C119 C120 -20.1(17) . . . . ?
C117 O6 C120 C119 16(3) . . . . ?
Li3 O6 C120 C119 -148.3(19) . . . . ?
C118 C119 C120 O6 3(2) . . . . ?
C620 O506 C617 C618 -5(3) . . . . ?
Li3 O506 C617 C618 172(2) . . . . ?
O506 C617 C618 C619 26(2) . . . . ?
C617 C618 C619 C620 -39.5(15) . . . . ?
C617 O506 C620 C619 -20(3) . . . . ?
Li3 O506 C620 C619 164(2) . . . . ?
C618 C619 C620 O506 36.4(19) . . . . ?
C124 N10 C121 C122 -0.7(4) . . . . ?
Li4 N10 C121 C122 175.4(3) . . . . ?
C124 N10 C121 C129 177.0(3) . . . . ?
Li4 N10 C121 C129 -6.8(6) . . . . ?
N10 C121 C122 C123 0.6(4) . . . . ?
C129 C121 C122 C123 -177.0(3) . . . . ?
C121 C122 C123 C124 -0.3(3) . . . . ?
C121 C122 C123 C135 -177.4(3) . . . . ?
C125 N11 C124 N10 -2.1(5) . . . . ?
C125 N11 C124 C123 178.7(3) . . . . ?
C121 N10 C124 N11 -178.8(3) . . . . ?
Li4 N10 C124 N11 4.3(5) . . . . ?
C121 N10 C124 C123 0.5(3) . . . . ?
Li4 N10 C124 C123 -176.4(3) . . . . ?
C122 C123 C124 N11 179.2(3) . . . . ?
C135 C123 C124 N11 -3.7(5) . . . . ?
C122 C123 C124 N10 -0.1(3) . . . . ?
C135 C123 C124 N10 176.9(3) . . . . ?
C124 N11 C125 N12 -4.4(5) . . . . ?
C124 N11 C125 C126 174.8(3) . . . . ?
C128 N12 C125 N11 -179.6(3) . . . . ?
Li4 N12 C125 N11 6.6(5) . . . . ?
C128 N12 C125 C126 1.1(3) . . . . ?
Li4 N12 C125 C126 -172.7(3) . . . . ?
N11 C125 C126 C127 -179.5(3) . . . . ?
N12 C125 C126 C127 -0.2(4) . . . . ?
N11 C125 C126 C141 0.1(5) . . . . ?
N12 C125 C126 C141 179.4(3) . . . . ?
C125 C126 C127 C128 -0.8(4) . . . . ?
C141 C126 C127 C128 179.6(3) . . . . ?
C125 N12 C128 C127 -1.6(4) . . . . ?
Li4 N12 C128 C127 170.5(3) . . . . ?
C125 N12 C128 C647 176(6) . . . . ?
Li4 N12 C128 C647 -12(6) . . . . ?
C125 N12 C128 C147 175.2(6) . . . . ?
Li4 N12 C128 C147 -12.6(8) . . . . ?
C126 C127 C128 N12 1.6(4) . . . . ?
C126 C127 C128 C647 -176(6) . . . . ?
C126 C127 C128 C147 -175.2(6) . . . . ?
N10 C121 C129 C130 25.4(5) . . . . ?
C122 C121 C129 C130 -157.2(3) . . . . ?
N10 C121 C129 C134 -154.4(3) . . . . ?
C122 C121 C129 C134 23.0(5) . . . . ?
C134 C129 C130 C131 2.0(5) . . . . ?
C121 C129 C130 C131 -177.8(3) . . . . ?
C129 C130 C131 C132 -0.4(6) . . . . ?
C130 C131 C132 C133 -1.7(6) . . . . ?
C131 C132 C133 C134 2.0(5) . . . . ?
C132 C133 C134 C129 -0.4(5) . . . . ?
C130 C129 C134 C133 -1.6(5) . . . . ?
C121 C129 C134 C133 178.2(3) . . . . ?
C122 C123 C135 C136 26.4(5) . . . . ?
C124 C123 C135 C136 -150.0(3) . . . . ?
C122 C123 C135 C140 -151.7(3) . . . . ?
C124 C123 C135 C140 31.8(5) . . . . ?
C140 C135 C136 C137 -1.4(5) . . . . ?
C123 C135 C136 C137 -179.7(3) . . . . ?
C135 C136 C137 C138 1.3(6) . . . . ?
C136 C137 C138 C139 -0.9(6) . . . . ?
C137 C138 C139 C140 0.7(6) . . . . ?
C138 C139 C140 C135 -1.0(6) . . . . ?
C136 C135 C140 C139 1.3(5) . . . . ?
C123 C135 C140 C139 179.4(3) . . . . ?
C127 C126 C141 C142 -146.2(4) . . . . ?
C125 C126 C141 C142 34.3(5) . . . . ?
C127 C126 C141 C146 32.7(5) . . . . ?
C125 C126 C141 C146 -146.8(3) . . . . ?
C146 C141 C142 C143 -0.7(5) . . . . ?
C126 C141 C142 C143 178.2(3) . . . . ?
C141 C142 C143 C144 0.9(5) . . . . ?
C142 C143 C144 C145 -0.7(6) . . . . ?
C143 C144 C145 C146 0.4(6) . . . . ?
C144 C145 C146 C141 -0.2(6) . . . . ?
C142 C141 C146 C145 0.4(5) . . . . ?
C126 C141 C146 C145 -178.6(3) . . . . ?
N12 C128 C147 C152 5.1(12) . . . . ?
C127 C128 C147 C152 -178.5(6) . . . . ?
N12 C128 C147 C148 -173.5(6) . . . . ?
C127 C128 C147 C148 2.9(12) . . . . ?
C152 C147 C148 C149 0.3(12) . . . . ?
C128 C147 C148 C149 179.0(6) . . . . ?
C147 C148 C149 C150 0.3(10) . . . . ?
C148 C149 C150 C151 -0.1(10) . . . . ?
C149 C150 C151 C152 -0.6(9) . . . . ?
C148 C147 C152 C151 -1.0(11) . . . . ?
C128 C147 C152 C151 -179.7(6) . . . . ?
C150 C151 C152 C147 1.2(9) . . . . ?
N12 C128 C647 C652 -23(15) . . . . ?
C127 C128 C647 C652 154(9) . . . . ?
N12 C128 C647 C648 140(7) . . . . ?
C127 C128 C647 C648 -43(13) . . . . ?
C652 C647 C648 C649 -8(15) . . . . ?
C128 C647 C648 C649 -172(6) . . . . ?
C647 C648 C649 C650 -19(10) . . . . ?
C648 C649 C650 C651 37(9) . . . . ?
C649 C650 C651 C652 -26(10) . . . . ?
C648 C647 C652 C651 18(15) . . . . ?
C128 C647 C652 C651 -179(10) . . . . ?
C650 C651 C652 C647 -1(11) . . . . ?
C156 O7 C153 C154 -34.8(4) . . . . ?
Li4 O7 C153 C154 134.9(3) . . . . ?
O7 C153 C154 C155 15.2(4) . . . . ?
C153 C154 C155 C156 8.7(5) . . . . ?
C153 O7 C156 C155 41.2(4) . . . . ?
Li4 O7 C156 C155 -128.3(4) . . . . ?
C154 C155 C156 O7 -30.8(4) . . . . ?
C160 O8 C157 C158 -11.5(9) . . . . ?
Li4 O8 C157 C158 175.9(9) . . . . ?
O8 C157 C158 C159 -5.2(8) . . . . ?
C157 C158 C159 C160 19.0(8) . . . . ?
C157 O8 C160 C159 24.2(9) . . . . ?
Li4 O8 C160 C159 -160.7(5) . . . . ?
C158 C159 C160 O8 -26.0(8) . . . . ?
C660 O508 C657 C658 25(7) . . . . ?
Li4 O508 C657 C658 -143(12) . . . . ?
O508 C657 C658 C659 -51(5) . . . . ?
C657 C658 C659 C660 55(3) . . . . ?
C657 O508 C660 C659 10(8) . . . . ?
Li4 O508 C660 C659 -176(4) . . . . ?
C657 O508 C660 Li4 -174(10) . . . . ?
C658 C659 C660 O508 -41(6) . . . . ?
C658 C659 C660 Li4 -47(8) . . . . ?
C161 C162 C163 C164 171.4(18) . . . . ?
C162 C163 C164 C165 -175.7(14) . . . . ?
C661 C662 C663 C664 -164(2) . . . . ?
C662 C663 C664 C665 179.1(18) . . . . ?
C166 C167 C168 C169 175.7(19) . . . . ?
C167 C168 C169 C170 175.1(16) . . . . ?
C666 C667 C668 C669 -175.7(19) . . . . ?
C667 C668 C669 C670 175.8(18) . . . . ?

_refine_diff_density_max         0.484
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.054



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_RD010_6
_database_code_depnum_ccdc_archive 'CCDC 1863375'
_audit_update_record             
;
2018-08-22 deposited with the CCDC.
2018-10-26 downloaded from the CCDC.
;

#==============================================================================


_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H36 N6 Zn'
_chemical_formula_sum            'C56 H36 N6 Zn'
_chemical_formula_weight         858.28

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   23.287(4)
_cell_length_b                   11.257(2)
_cell_length_c                   16.403(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.675(2)
_cell_angle_gamma                90
_cell_volume                     4073.3(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    125(2)
_cell_measurement_reflns_used    2423
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      21.78

_exptl_crystal_description       'long thin needle'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_F_000             1776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.575
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.652
_shelx_estimated_absorpt_T_min   0.705
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6305
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_process_details   'SADABS; Bruker 2009'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      125(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18276
_diffrn_reflns_av_unetI/netI     0.1074
_diffrn_reflns_av_R_equivalents  0.1533
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.846
_diffrn_reflns_theta_max         24.401
_diffrn_reflns_theta_full        24.401
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3343
_reflns_number_gt                1917
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0348P)²+6.1937P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3343
_refine_ls_number_parameters     286
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.1172
_refine_ls_wR_factor_gt          0.0958
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.000000 0.56274(8) 0.250000 0.0258(3) Uani 1 2 d S T P . .
N1 N 0.06583(16) 0.6831(3) 0.2933(2) 0.0257(10) Uani 1 1 d . . . . .
N2 N 0.000000 0.8571(5) 0.250000 0.0289(14) Uani 1 2 d S T P . .
N3 N 0.02794(15) 0.4418(4) 0.1818(2) 0.0257(9) Uani 1 1 d . . . . .
N4 N 0.000000 0.2676(5) 0.250000 0.0343(16) Uani 1 2 d S T P . .
C1 C 0.0525(2) 0.8059(4) 0.2901(3) 0.0286(12) Uani 1 1 d . . . . .
C2 C 0.1076(2) 0.8709(4) 0.3307(3) 0.0277(12) Uani 1 1 d . . . . .
C3 C 0.1198(2) 0.9903(4) 0.3543(3) 0.0306(13) Uani 1 1 d . . . . .
H3 H 0.088773 1.048869 0.338623 0.037 Uiso 1 1 calc R U . . .
C4 C 0.1784(2) 1.0189(5) 0.4011(3) 0.0345(13) Uani 1 1 d . . . . .
H4 H 0.187402 1.098985 0.419000 0.041 Uiso 1 1 calc R U . . .
C5 C 0.2246(2) 0.9375(5) 0.4232(3) 0.0340(12) Uani 1 1 d . . . . .
H5 H 0.264522 0.962427 0.454820 0.041 Uiso 1 1 calc R U . . .
C6 C 0.2138(2) 0.8189(4) 0.3998(3) 0.0309(12) Uani 1 1 d . . . . .
H6 H 0.245721 0.762218 0.414798 0.037 Uiso 1 1 calc R U . . .
C7 C 0.1547(2) 0.7859(4) 0.3538(3) 0.0274(12) Uani 1 1 d . . . . .
C8 C 0.1268(2) 0.6723(4) 0.3287(3) 0.0271(12) Uani 1 1 d . . . . .
C9 C 0.15700(19) 0.5558(5) 0.3345(3) 0.0289(11) Uani 1 1 d . . . . .
C10 C 0.2097(2) 0.5468(5) 0.3118(3) 0.0361(13) Uani 1 1 d . . . . .
H10 H 0.227948 0.616407 0.298432 0.043 Uiso 1 1 calc R U . . .
C11 C 0.2354(2) 0.4370(6) 0.3086(3) 0.0489(14) Uani 1 1 d . . . . .
H11 H 0.271169 0.430904 0.292871 0.059 Uiso 1 1 calc R U . . .
C12 C 0.2088(3) 0.3360(5) 0.3284(4) 0.0515(16) Uani 1 1 d . . . . .
H12 H 0.225962 0.260277 0.325296 0.062 Uiso 1 1 calc R U . . .
C13 C 0.1581(2) 0.3444(5) 0.3524(3) 0.0428(15) Uani 1 1 d . . . . .
H13 H 0.140287 0.274548 0.366349 0.051 Uiso 1 1 calc R U . . .
C14 C 0.1324(2) 0.4538(5) 0.3567(3) 0.0358(13) Uani 1 1 d . . . . .
H14 H 0.097652 0.458994 0.374897 0.043 Uiso 1 1 calc R U . . .
C15 C 0.0263(2) 0.3203(4) 0.1999(3) 0.0272(12) Uani 1 1 d . . . . .
C16 C 0.0605(2) 0.2566(5) 0.1560(3) 0.0324(13) Uani 1 1 d . . . . .
C17 C 0.0723(2) 0.1347(5) 0.1515(3) 0.0398(14) Uani 1 1 d . . . . .
H17 H 0.055550 0.077635 0.180196 0.048 Uiso 1 1 calc R U . . .
C18 C 0.1086(2) 0.1010(5) 0.1046(3) 0.0439(15) Uani 1 1 d . . . . .
H18 H 0.118681 0.019467 0.103132 0.053 Uiso 1 1 calc R U . . .
C19 C 0.1310(2) 0.1821(5) 0.0592(3) 0.0469(16) Uani 1 1 d . . . . .
H19 H 0.154559 0.154601 0.025229 0.056 Uiso 1 1 calc R U . . .
C20 C 0.1198(2) 0.3030(5) 0.0623(3) 0.0389(14) Uani 1 1 d . . . . .
H20 H 0.135328 0.358525 0.031022 0.047 Uiso 1 1 calc R U . . .
C21 C 0.0849(2) 0.3403(5) 0.1129(3) 0.0315(13) Uani 1 1 d . . . . .
C22 C 0.06314(19) 0.4550(4) 0.1304(3) 0.0283(12) Uani 1 1 d . . . . .
C23 C 0.0741(2) 0.5701(5) 0.0980(3) 0.0299(12) Uani 1 1 d . . . . .
C24 C 0.1304(2) 0.5957(5) 0.0883(3) 0.0381(14) Uani 1 1 d . . . . .
H24 H 0.161678 0.537721 0.104318 0.046 Uiso 1 1 calc R U . . .
C25 C 0.1413(3) 0.7020(6) 0.0564(3) 0.0480(16) Uani 1 1 d . . . . .
H25 H 0.179846 0.717871 0.050556 0.058 Uiso 1 1 calc R U . . .
C26 C 0.0957(3) 0.7873(5) 0.0324(3) 0.0525(17) Uani 1 1 d . . . . .
H26 H 0.102362 0.860131 0.007473 0.063 Uiso 1 1 calc R U . . .
C27 C 0.0409(3) 0.7657(5) 0.0449(3) 0.0470(15) Uani 1 1 d . . . . .
H27 H 0.010480 0.825335 0.031374 0.056 Uiso 1 1 calc R U . . .
C28 C 0.0300(2) 0.6571(5) 0.0772(3) 0.0358(13) Uani 1 1 d . . . . .
H28 H -0.008096 0.642602 0.085094 0.043 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
Zn1 N3 1.998(4) . ?
Zn1 N3 1.998(4) 2 ?
Zn1 N1 1.999(4) . ?
Zn1 N1 1.999(4) 2 ?
N1 C8 1.357(5) . ?
N1 C1 1.414(6) . ?
N2 C1 1.321(5) . ?
N2 C1 1.321(5) 2 ?
N3 C22 1.359(5) . ?
N3 C15 1.403(6) . ?
N4 C15 1.313(5) . ?
N4 C15 1.313(5) 2 ?
C1 C2 1.441(6) . ?
C2 C3 1.403(6) . ?
C2 C7 1.413(6) . ?
C3 C4 1.374(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.371(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.393(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.433(6) . ?
C8 C9 1.476(6) . ?
C9 C14 1.383(6) . ?
C9 C10 1.396(6) . ?
C10 C11 1.382(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.362(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(7) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.427(6) . ?
C16 C21 1.402(7) . ?
C16 C17 1.406(7) . ?
C17 C18 1.367(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.381(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.399(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.449(6) . ?
C22 C23 1.454(7) . ?
C23 C28 1.382(6) . ?
C23 C24 1.400(6) . ?
C24 C25 1.362(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.378(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(7) . ?
C27 H27 0.9500 . ?
C28 H28 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
N3 Zn1 N3 94.1(2) . 2 ?
N3 Zn1 N1 108.11(14) . . ?
N3 Zn1 N1 127.81(14) 2 . ?
N3 Zn1 N1 127.81(14) . 2 ?
N3 Zn1 N1 108.11(14) 2 2 ?
N1 Zn1 N1 94.6(2) . 2 ?
C8 N1 C1 107.0(4) . . ?
C8 N1 Zn1 132.0(3) . . ?
C1 N1 Zn1 121.0(3) . . ?
C1 N2 C1 128.2(6) . 2 ?
C22 N3 C15 107.5(4) . . ?
C22 N3 Zn1 129.9(3) . . ?
C15 N3 Zn1 120.6(3) . . ?
C15 N4 C15 126.3(6) . 2 ?
N2 C1 N1 127.1(5) . . ?
N2 C1 C2 123.6(5) . . ?
N1 C1 C2 109.1(4) . . ?
C3 C2 C7 120.2(5) . . ?
C3 C2 C1 133.3(5) . . ?
C7 C2 C1 106.3(4) . . ?
C4 C3 C2 117.1(5) . . ?
C4 C3 H3 121.4 . . ?
C2 C3 H3 121.4 . . ?
C5 C4 C3 123.1(5) . . ?
C5 C4 H4 118.4 . . ?
C3 C4 H4 118.4 . . ?
C4 C5 C6 120.8(5) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C7 117.8(4) . . ?
C5 C6 H6 121.1 . . ?
C7 C6 H6 121.1 . . ?
C6 C7 C2 120.9(5) . . ?
C6 C7 C8 132.2(5) . . ?
C2 C7 C8 106.6(4) . . ?
N1 C8 C7 110.9(4) . . ?
N1 C8 C9 121.3(4) . . ?
C7 C8 C9 127.7(4) . . ?
C14 C9 C10 118.9(5) . . ?
C14 C9 C8 121.7(4) . . ?
C10 C9 C8 119.2(5) . . ?
C11 C10 C9 120.3(5) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 119.6(5) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C13 C12 C11 120.4(5) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 120.4(5) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C9 120.3(5) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
N4 C15 N3 128.5(4) . . ?
N4 C15 C16 122.5(5) . . ?
N3 C15 C16 109.0(4) . . ?
C21 C16 C17 120.9(5) . . ?
C21 C16 C15 107.4(4) . . ?
C17 C16 C15 131.7(5) . . ?
C18 C17 C16 117.7(5) . . ?
C18 C17 H17 121.1 . . ?
C16 C17 H17 121.1 . . ?
C17 C18 C19 122.0(5) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C18 C19 C20 121.3(5) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C19 C20 C21 117.8(5) . . ?
C19 C20 H20 121.1 . . ?
C21 C20 H20 121.1 . . ?
C20 C21 C16 120.2(5) . . ?
C20 C21 C22 133.8(5) . . ?
C16 C21 C22 105.9(4) . . ?
N3 C22 C21 110.1(4) . . ?
N3 C22 C23 122.4(4) . . ?
C21 C22 C23 127.4(4) . . ?
C28 C23 C24 118.4(5) . . ?
C28 C23 C22 121.2(4) . . ?
C24 C23 C22 120.4(5) . . ?
C25 C24 C23 121.4(5) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C26 119.8(5) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C27 C26 C25 119.6(5) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 120.4(5) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C23 C28 C27 120.4(5) . . ?
C23 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N2 C1 N1 5.7(3) 2 . . . ?
C1 N2 C1 C2 178.9(5) 2 . . . ?
C8 N1 C1 N2 170.0(4) . . . . ?
Zn1 N1 C1 N2 -9.9(6) . . . . ?
C8 N1 C1 C2 -4.0(5) . . . . ?
Zn1 N1 C1 C2 176.1(3) . . . . ?
N2 C1 C2 C3 14.4(8) . . . . ?
N1 C1 C2 C3 -171.3(5) . . . . ?
N2 C1 C2 C7 -170.9(4) . . . . ?
N1 C1 C2 C7 3.4(5) . . . . ?
C7 C2 C3 C4 -1.0(7) . . . . ?
C1 C2 C3 C4 173.1(5) . . . . ?
C2 C3 C4 C5 1.6(7) . . . . ?
C3 C4 C5 C6 -1.0(7) . . . . ?
C4 C5 C6 C7 -0.3(7) . . . . ?
C5 C6 C7 C2 0.9(7) . . . . ?
C5 C6 C7 C8 -171.8(5) . . . . ?
C3 C2 C7 C6 -0.2(7) . . . . ?
C1 C2 C7 C6 -175.8(4) . . . . ?
C3 C2 C7 C8 174.1(4) . . . . ?
C1 C2 C7 C8 -1.4(5) . . . . ?
C1 N1 C8 C7 3.1(5) . . . . ?
Zn1 N1 C8 C7 -177.0(3) . . . . ?
C1 N1 C8 C9 -174.5(4) . . . . ?
Zn1 N1 C8 C9 5.4(6) . . . . ?
C6 C7 C8 N1 172.4(5) . . . . ?
C2 C7 C8 N1 -1.1(5) . . . . ?
C6 C7 C8 C9 -10.2(8) . . . . ?
C2 C7 C8 C9 176.3(4) . . . . ?
N1 C8 C9 C14 -40.7(6) . . . . ?
C7 C8 C9 C14 142.1(5) . . . . ?
N1 C8 C9 C10 135.1(5) . . . . ?
C7 C8 C9 C10 -42.1(7) . . . . ?
C14 C9 C10 C11 2.3(7) . . . . ?
C8 C9 C10 C11 -173.6(4) . . . . ?
C9 C10 C11 C12 -0.3(7) . . . . ?
C10 C11 C12 C13 -1.1(8) . . . . ?
C11 C12 C13 C14 0.5(8) . . . . ?
C12 C13 C14 C9 1.6(7) . . . . ?
C10 C9 C14 C13 -2.9(7) . . . . ?
C8 C9 C14 C13 172.9(4) . . . . ?
C15 N4 C15 N3 -6.4(4) 2 . . . ?
C15 N4 C15 C16 171.8(5) 2 . . . ?
C22 N3 C15 N4 176.7(4) . . . . ?
Zn1 N3 C15 N4 11.0(6) . . . . ?
C22 N3 C15 C16 -1.6(5) . . . . ?
Zn1 N3 C15 C16 -167.3(3) . . . . ?
N4 C15 C16 C21 -176.5(4) . . . . ?
N3 C15 C16 C21 1.9(5) . . . . ?
N4 C15 C16 C17 2.6(8) . . . . ?
N3 C15 C16 C17 -178.9(5) . . . . ?
C21 C16 C17 C18 0.5(7) . . . . ?
C15 C16 C17 C18 -178.5(5) . . . . ?
C16 C17 C18 C19 -3.1(8) . . . . ?
C17 C18 C19 C20 2.9(8) . . . . ?
C18 C19 C20 C21 0.0(8) . . . . ?
C19 C20 C21 C16 -2.4(7) . . . . ?
C19 C20 C21 C22 -178.5(5) . . . . ?
C17 C16 C21 C20 2.2(7) . . . . ?
C15 C16 C21 C20 -178.5(4) . . . . ?
C17 C16 C21 C22 179.3(4) . . . . ?
C15 C16 C21 C22 -1.4(5) . . . . ?
C15 N3 C22 C21 0.7(5) . . . . ?
Zn1 N3 C22 C21 164.6(3) . . . . ?
C15 N3 C22 C23 179.1(4) . . . . ?
Zn1 N3 C22 C23 -16.9(6) . . . . ?
C20 C21 C22 N3 177.0(5) . . . . ?
C16 C21 C22 N3 0.5(5) . . . . ?
C20 C21 C22 C23 -1.4(9) . . . . ?
C16 C21 C22 C23 -177.9(4) . . . . ?
N3 C22 C23 C28 -34.4(7) . . . . ?
C21 C22 C23 C28 143.8(5) . . . . ?
N3 C22 C23 C24 144.7(4) . . . . ?
C21 C22 C23 C24 -37.1(7) . . . . ?
C28 C23 C24 C25 -2.2(7) . . . . ?
C22 C23 C24 C25 178.6(4) . . . . ?
C23 C24 C25 C26 -0.3(8) . . . . ?
C24 C25 C26 C27 3.1(8) . . . . ?
C25 C26 C27 C28 -3.3(8) . . . . ?
C24 C23 C28 C27 2.0(7) . . . . ?
C22 C23 C28 C27 -178.8(4) . . . . ?
C26 C27 C28 C23 0.7(8) . . . . ?

_refine_diff_density_max         0.330
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.077



####################################################################### 
# 
# 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_RD009B_LT_3a
_database_code_depnum_ccdc_archive 'CCDC 1863374'
_audit_update_record             
;
2018-08-22 deposited with the CCDC.
2018-10-26 downloaded from the CCDC.
;

#==============================================================================


_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H30 Cl N3 O Zn'
_chemical_formula_sum            'C36 H30 Cl N3 O Zn'
_chemical_formula_weight         621.45

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.3304(13)
_cell_length_b                   13.730(2)
_cell_length_c                   26.735(4)
_cell_angle_alpha                103.459(2)
_cell_angle_beta                 92.281(2)
_cell_angle_gamma                97.662(2)
_cell_volume                     2939.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    125(2)
_cell_measurement_reflns_used    6704
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      27.25

_exptl_crystal_description       'very thin rectangular needles'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_F_000             1288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.750
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    0.961
_shelx_estimated_absorpt_T_min   0.533
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6336
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'SADABS; Bruker 2009'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      125(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34672
_diffrn_reflns_av_unetI/netI     0.1497
_diffrn_reflns_av_R_equivalents  0.0935
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.542
_diffrn_reflns_theta_max         28.773
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             13926
_reflns_number_gt                7336
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0364P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13926
_refine_ls_number_parameters     757
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1428
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1182
_refine_ls_wR_factor_gt          0.0950
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_restrained_S_all      0.970
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.41826(6) 0.37751(3) 0.14390(2) 0.01883(12) Uani 1 1 d . . . . .
Zn2 Zn 0.91605(6) 0.27732(3) 0.39331(2) 0.02221(13) Uani 1 1 d . . . . .
Cl1 Cl 0.64537(12) 0.47806(7) 0.13740(4) 0.0257(2) Uani 1 1 d . . . . .
Cl2 Cl 1.15076(13) 0.36021(8) 0.43446(4) 0.0272(2) Uani 1 1 d . . . . .
O1 O 0.2367(3) 0.44293(19) 0.12165(10) 0.0234(6) Uani 1 1 d . . . . .
O2 O 0.7459(3) 0.3161(2) 0.44194(10) 0.0281(7) Uani 1 1 d . . . . .
N1 N 0.3888(4) 0.2353(2) 0.10388(11) 0.0182(7) Uani 1 1 d . . . . .
N2 N 0.4157(4) 0.1704(2) 0.18104(12) 0.0182(7) Uani 1 1 d . . . . .
N3 N 0.3794(4) 0.3479(2) 0.21171(11) 0.0187(7) Uani 1 1 d . . . . .
N4 N 0.8727(4) 0.2985(2) 0.32341(11) 0.0196(7) Uani 1 1 d . . . . .
N5 N 0.9116(4) 0.1259(2) 0.28058(11) 0.0185(7) Uani 1 1 d . . . . .
N6 N 0.8906(4) 0.1288(2) 0.37186(12) 0.0204(8) Uani 1 1 d . . . . .
C1 C 0.3644(5) 0.1874(3) 0.05322(14) 0.0189(9) Uani 1 1 d . . . . .
C2 C 0.3730(5) 0.0828(3) 0.04613(15) 0.0216(9) Uani 1 1 d . . . . .
H2 H 0.358338 0.033578 0.014184 0.026 Uiso 1 1 calc R U . . .
C3 C 0.4062(5) 0.0654(3) 0.09379(14) 0.0187(9) Uani 1 1 d . . . . .
C4 C 0.4101(5) 0.1607(3) 0.13045(14) 0.0178(9) Uani 1 1 d . . . . .
C5 C 0.3991(5) 0.2512(3) 0.21729(14) 0.0184(9) Uani 1 1 d . . . . .
C6 C 0.3801(5) 0.2483(3) 0.27068(14) 0.0197(9) Uani 1 1 d . . . . .
C7 C 0.3422(5) 0.3415(3) 0.29483(15) 0.0222(9) Uani 1 1 d . . . . .
H7 H 0.319592 0.362143 0.329962 0.027 Uiso 1 1 calc R U . . .
C8 C 0.3429(5) 0.4017(3) 0.25808(14) 0.0193(9) Uani 1 1 d . . . . .
C9 C 0.3246(5) 0.2377(3) 0.01246(14) 0.0202(9) Uani 1 1 d . . . . .
C10 C 0.3939(5) 0.3371(3) 0.01315(14) 0.0220(9) Uani 1 1 d . . . . .
H10 H 0.469685 0.374523 0.040621 0.026 Uiso 1 1 calc R U . . .
C11 C 0.3510(5) 0.3803(3) -0.02654(15) 0.0235(10) Uani 1 1 d . . . . .
H11 H 0.399670 0.446917 -0.026518 0.028 Uiso 1 1 calc R U . . .
C12 C 0.2377(5) 0.3272(3) -0.06634(15) 0.0258(10) Uani 1 1 d . . . . .
H12 H 0.206943 0.358009 -0.092887 0.031 Uiso 1 1 calc R U . . .
C13 C 0.1697(5) 0.2290(3) -0.06707(15) 0.0282(10) Uani 1 1 d . . . . .
H13 H 0.092847 0.191931 -0.094327 0.034 Uiso 1 1 calc R U . . .
C14 C 0.2137(5) 0.1855(3) -0.02831(15) 0.0257(10) Uani 1 1 d . . . . .
H14 H 0.167311 0.117898 -0.029333 0.031 Uiso 1 1 calc R U . . .
C15 C 0.4317(5) -0.0307(3) 0.10585(15) 0.0209(9) Uani 1 1 d . . . . .
C16 C 0.3419(5) -0.1221(3) 0.07792(15) 0.0241(10) Uani 1 1 d . . . . .
H16 H 0.264025 -0.122057 0.050981 0.029 Uiso 1 1 calc R U . . .
C17 C 0.3663(5) -0.2128(3) 0.08949(16) 0.0281(10) Uani 1 1 d . . . . .
H17 H 0.304638 -0.274481 0.070427 0.034 Uiso 1 1 calc R U . . .
C18 C 0.4789(6) -0.2142(3) 0.12831(17) 0.0323(11) Uani 1 1 d . . . . .
H18 H 0.493071 -0.276311 0.136571 0.039 Uiso 1 1 calc R U . . .
C19 C 0.5717(5) -0.1244(3) 0.15531(16) 0.0323(11) Uani 1 1 d . . . . .
H19 H 0.651547 -0.125241 0.181524 0.039 Uiso 1 1 calc R U . . .
C20 C 0.5481(5) -0.0340(3) 0.14416(15) 0.0243(10) Uani 1 1 d . . . . .
H20 H 0.612190 0.027033 0.162873 0.029 Uiso 1 1 calc R U . . .
C21 C 0.3909(5) 0.1618(3) 0.29373(14) 0.0192(9) Uani 1 1 d . . . . .
C22 C 0.4918(5) 0.0904(3) 0.27578(15) 0.0233(10) Uani 1 1 d . . . . .
H22 H 0.555941 0.097015 0.247824 0.028 Uiso 1 1 calc R U . . .
C23 C 0.5000(5) 0.0095(3) 0.29824(16) 0.0275(10) Uani 1 1 d . . . . .
H23 H 0.568752 -0.039161 0.285493 0.033 Uiso 1 1 calc R U . . .
C24 C 0.4079(5) -0.0002(3) 0.33920(16) 0.0274(10) Uani 1 1 d . . . . .
H24 H 0.414859 -0.054981 0.354894 0.033 Uiso 1 1 calc R U . . .
C25 C 0.3062(5) 0.0693(3) 0.35734(15) 0.0269(10) Uani 1 1 d . . . . .
H25 H 0.241389 0.061674 0.385016 0.032 Uiso 1 1 calc R U . . .
C26 C 0.2985(5) 0.1508(3) 0.33505(14) 0.0203(9) Uani 1 1 d . . . . .
H26 H 0.229737 0.199328 0.348054 0.024 Uiso 1 1 calc R U . . .
C27 C 0.3098(5) 0.5063(3) 0.26804(14) 0.0224(9) Uani 1 1 d . . . . .
C28 C 0.2138(5) 0.5409(3) 0.30841(15) 0.0290(10) Uani 1 1 d . . . . .
H28 H 0.172050 0.496254 0.328672 0.035 Uiso 1 1 calc R U . . .
C29 C 0.1787(5) 0.6389(3) 0.31925(17) 0.0332(11) Uani 1 1 d . . . . .
H29 H 0.112426 0.660587 0.346607 0.040 Uiso 1 1 calc R U . . .
C30 C 0.2385(5) 0.7051(3) 0.29090(16) 0.0314(11) Uani 1 1 d . . . . .
H30 H 0.212482 0.771999 0.298088 0.038 Uiso 1 1 calc R U . . .
C31 C 0.3381(5) 0.6733(3) 0.25141(15) 0.0279(10) Uani 1 1 d . . . . .
H31 H 0.382752 0.719203 0.232233 0.033 Uiso 1 1 calc R U . . .
C32 C 0.3718(5) 0.5749(3) 0.24014(15) 0.0251(10) Uani 1 1 d . . . . .
H32 H 0.438490 0.553713 0.212844 0.030 Uiso 1 1 calc R U . . .
C33 C 0.2440(5) 0.5341(3) 0.10222(15) 0.0259(10) Uani 1 1 d . . . . .
H33A H 0.344844 0.544430 0.084528 0.031 Uiso 1 1 calc R U . . .
H33B H 0.241525 0.594258 0.130834 0.031 Uiso 1 1 calc R U . . .
C34 C 0.0955(6) 0.5172(3) 0.06458(18) 0.0434(13) Uani 1 1 d . . . . .
H34A H 0.128164 0.521820 0.029916 0.052 Uiso 1 1 calc R U . . .
H34B H 0.023191 0.568179 0.076559 0.052 Uiso 1 1 calc R U . . .
C35 C 0.0102(5) 0.4111(3) 0.06316(16) 0.0333(11) Uani 1 1 d . . . . .
H35A H -0.109219 0.408620 0.061175 0.040 Uiso 1 1 calc R U . . .
H35B H 0.040325 0.360880 0.033354 0.040 Uiso 1 1 calc R U . . .
C36 C 0.0708(5) 0.3920(4) 0.11326(17) 0.0394(12) Uani 1 1 d . . . . .
H36A H 0.005327 0.420545 0.141677 0.047 Uiso 1 1 calc R U . . .
H36B H 0.066665 0.318541 0.110578 0.047 Uiso 1 1 calc R U . . .
C37 C 0.8385(5) 0.3768(3) 0.30433(15) 0.0214(9) Uani 1 1 d . . . . .
C38 C 0.8402(5) 0.3523(3) 0.24946(14) 0.0198(9) Uani 1 1 d . . . . .
H38 H 0.820151 0.395430 0.227513 0.024 Uiso 1 1 calc R U . . .
C39 C 0.8760(5) 0.2559(3) 0.23405(14) 0.0204(9) Uani 1 1 d . . . . .
C40 C 0.8935(5) 0.2200(3) 0.28070(14) 0.0199(9) Uani 1 1 d . . . . .
C41 C 0.9080(5) 0.0825(3) 0.32058(14) 0.0183(9) Uani 1 1 d . . . . .
C42 C 0.9033(5) -0.0248(3) 0.31492(14) 0.0205(9) Uani 1 1 d . . . . .
C43 C 0.8734(5) -0.0415(3) 0.36275(14) 0.0228(9) Uani 1 1 d . . . . .
H43 H 0.858486 -0.105443 0.371215 0.027 Uiso 1 1 calc R U . . .
C44 C 0.8690(5) 0.0528(3) 0.39679(15) 0.0226(9) Uani 1 1 d . . . . .
C45 C 0.8019(5) 0.4726(3) 0.33593(15) 0.0213(9) Uani 1 1 d . . . . .
C46 C 0.7127(5) 0.5325(3) 0.31353(15) 0.0247(10) Uani 1 1 d . . . . .
H46 H 0.680660 0.511790 0.277694 0.030 Uiso 1 1 calc R U . . .
C47 C 0.6699(5) 0.6213(3) 0.34228(16) 0.0278(10) Uani 1 1 d . . . . .
H47 H 0.608901 0.660806 0.326141 0.033 Uiso 1 1 calc R U . . .
C48 C 0.7155(5) 0.6531(3) 0.39451(16) 0.0285(10) Uani 1 1 d . . . . .
H48 H 0.684299 0.713538 0.414411 0.034 Uiso 1 1 calc R U . . .
C49 C 0.8070(5) 0.5962(3) 0.41761(15) 0.0264(10) Uani 1 1 d . . . . .
H49 H 0.840335 0.618118 0.453328 0.032 Uiso 1 1 calc R U . . .
C50 C 0.8499(5) 0.5071(3) 0.38849(15) 0.0246(10) Uani 1 1 d . . . . .
H50 H 0.913214 0.468748 0.404619 0.029 Uiso 1 1 calc R U . . .
C51 C 0.8880(5) 0.1986(3) 0.18069(14) 0.0191(9) Uani 1 1 d . . . . .
C52 C 0.7984(5) 0.2217(3) 0.14037(15) 0.0245(10) Uani 1 1 d . . . . .
H52 H 0.729544 0.272258 0.148066 0.029 Uiso 1 1 calc R U . . .
C53 C 0.8092(5) 0.1718(3) 0.08984(15) 0.0265(10) Uani 1 1 d . . . . .
H53 H 0.746149 0.187307 0.063116 0.032 Uiso 1 1 calc R U . . .
C54 C 0.9113(5) 0.0992(3) 0.07766(16) 0.0292(11) Uani 1 1 d . . . . .
H54 H 0.920196 0.065892 0.042727 0.035 Uiso 1 1 calc R U . . .
C55 C 1.0006(5) 0.0756(3) 0.11725(15) 0.0275(10) Uani 1 1 d . . . . .
H55 H 1.069859 0.025286 0.109249 0.033 Uiso 1 1 calc R U . . .
C56 C 0.9895(5) 0.1247(3) 0.16797(15) 0.0234(10) Uani 1 1 d . . . . .
H56 H 1.051470 0.107978 0.194560 0.028 Uiso 1 1 calc R U . . .
C57 C 0.9371(5) -0.0989(3) 0.26887(14) 0.0209(9) Uani 1 1 d . . . . .
C58 C 1.0613(5) -0.0752(3) 0.23832(14) 0.0250(10) Uani 1 1 d . . . . .
H58 H 1.119776 -0.008561 0.246247 0.030 Uiso 1 1 calc R U . . .
C59 C 1.1014(6) -0.1466(4) 0.19666(16) 0.0344(12) Uani 1 1 d . . . . .
H59 H 1.186832 -0.129332 0.176393 0.041 Uiso 1 1 calc R U . . .
C60 C 1.0154(6) -0.2431(4) 0.18505(17) 0.0394(13) Uani 1 1 d . . . . .
H60 H 1.041673 -0.292429 0.156468 0.047 Uiso 1 1 calc R U . . .
C61 C 0.8914(6) -0.2688(3) 0.21459(17) 0.0379(12) Uani 1 1 d . . . . .
H61 H 0.833209 -0.335585 0.206343 0.045 Uiso 1 1 calc R U . . .
C62 C 0.8520(5) -0.1971(3) 0.25623(16) 0.0299(11) Uani 1 1 d . . . . .
H62 H 0.766466 -0.214986 0.276340 0.036 Uiso 1 1 calc R U . . .
C63 C 0.8477(5) 0.0701(3) 0.45236(15) 0.0230(10) Uani 1 1 d . . . . .
C64 C 0.7363(5) 0.0028(3) 0.47046(16) 0.0278(10) Uani 1 1 d . . . . .
H64 H 0.675561 -0.053677 0.446665 0.033 Uiso 1 1 calc R U . . .
C65 C 0.7134(5) 0.0177(3) 0.52269(16) 0.0301(11) Uani 1 1 d . . . . .
H65 H 0.637307 -0.028340 0.534499 0.036 Uiso 1 1 calc R U . . .
C66 C 0.8020(5) 0.0998(3) 0.55749(16) 0.0313(11) Uani 1 1 d . . . . .
H66 H 0.785852 0.110343 0.593221 0.038 Uiso 1 1 calc R U . . .
C67 C 0.9136(5) 0.1663(3) 0.54058(16) 0.0309(11) Uani 1 1 d . . . . .
H67 H 0.974435 0.222362 0.564621 0.037 Uiso 1 1 calc R U . . .
C68 C 0.9370(5) 0.1511(3) 0.48833(15) 0.0257(10) Uani 1 1 d . . . . .
H68 H 1.015156 0.196594 0.476961 0.031 Uiso 1 1 calc R U . . .
C69 C 0.5802(5) 0.2623(3) 0.43249(17) 0.0355(11) Uani 1 1 d . . . . .
H69A H 0.578158 0.191696 0.412484 0.043 Uiso 1 1 calc R U . . .
H69B H 0.510667 0.296701 0.413395 0.043 Uiso 1 1 calc R U . . .
C70 C 0.5240(5) 0.2650(4) 0.48562(17) 0.0391(12) Uani 1 1 d . . . . .
H70A H 0.561102 0.210331 0.499490 0.047 Uiso 1 1 calc R U . . .
H70B H 0.404126 0.258716 0.485386 0.047 Uiso 1 1 calc R U . . .
C71 C 0.6041(6) 0.3689(4) 0.51679(18) 0.0452(13) Uani 1 1 d . . . . .
H71A H 0.539409 0.422305 0.512475 0.054 Uiso 1 1 calc R U . . .
H71B H 0.618075 0.370301 0.553900 0.054 Uiso 1 1 calc R U . . .
C72 C 0.7673(5) 0.3825(3) 0.49391(15) 0.0306(11) Uani 1 1 d . . . . .
H72A H 0.798815 0.453901 0.492473 0.037 Uiso 1 1 calc R U . . .
H72B H 0.852678 0.363193 0.514941 0.037 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
Zn1 N1 1.974(3) . ?
Zn1 N3 1.977(3) . ?
Zn1 O1 1.997(3) . ?
Zn1 Cl1 2.2265(11) . ?
Zn2 N6 1.966(3) . ?
Zn2 N4 1.984(3) . ?
Zn2 O2 2.002(3) . ?
Zn2 Cl2 2.2319(12) . ?
O1 C36 1.447(5) . ?
O1 C33 1.458(4) . ?
O2 C69 1.460(5) . ?
O2 C72 1.463(4) . ?
N1 C1 1.355(4) . ?
N1 C4 1.400(4) . ?
N2 C5 1.319(5) . ?
N2 C4 1.326(4) . ?
N3 C8 1.356(5) . ?
N3 C5 1.401(4) . ?
N4 C37 1.350(5) . ?
N4 C40 1.410(5) . ?
N5 C40 1.321(5) . ?
N5 C41 1.339(4) . ?
N6 C44 1.359(5) . ?
N6 C41 1.393(5) . ?
C1 C2 1.416(5) . ?
C1 C9 1.469(5) . ?
C2 C3 1.375(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.436(5) . ?
C3 C15 1.469(5) . ?
C5 C6 1.451(5) . ?
C6 C7 1.376(5) . ?
C6 C21 1.472(5) . ?
C7 C8 1.423(5) . ?
C7 H7 0.9500 . ?
C8 C27 1.463(5) . ?
C9 C14 1.391(5) . ?
C9 C10 1.405(5) . ?
C10 C11 1.387(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.372(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.395(5) . ?
C15 C16 1.400(5) . ?
C16 C17 1.390(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.376(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.379(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.390(5) . ?
C21 C26 1.396(5) . ?
C22 C23 1.388(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.392(5) . ?
C27 C28 1.401(5) . ?
C28 C29 1.382(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.371(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.394(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.383(5) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.521(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.524(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.504(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.428(5) . ?
C37 C45 1.465(5) . ?
C38 C39 1.369(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.452(5) . ?
C39 C51 1.474(5) . ?
C41 C42 1.440(5) . ?
C42 C43 1.377(5) . ?
C42 C57 1.466(5) . ?
C43 C44 1.405(5) . ?
C43 H43 0.9500 . ?
C44 C63 1.471(5) . ?
C45 C46 1.395(5) . ?
C45 C50 1.398(5) . ?
C46 C47 1.381(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.384(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.385(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.388(5) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C56 1.397(5) . ?
C51 C52 1.406(5) . ?
C52 C53 1.377(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.386(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.393(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.380(5) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.394(5) . ?
C57 C62 1.396(5) . ?
C58 C59 1.386(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.379(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.383(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.386(6) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C68 1.392(5) . ?
C63 C64 1.402(5) . ?
C64 C65 1.388(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.384(6) . ?
C65 H65 0.9500 . ?
C66 C67 1.379(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.389(5) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C70 1.507(6) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.524(6) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.520(6) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?

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 Zn1 N3 96.44(12) . . ?
N1 Zn1 O1 108.15(12) . . ?
N3 Zn1 O1 109.68(12) . . ?
N1 Zn1 Cl1 118.44(9) . . ?
N3 Zn1 Cl1 117.96(10) . . ?
O1 Zn1 Cl1 105.71(8) . . ?
N6 Zn2 N4 96.01(12) . . ?
N6 Zn2 O2 108.28(12) . . ?
N4 Zn2 O2 114.17(12) . . ?
N6 Zn2 Cl2 118.22(10) . . ?
N4 Zn2 Cl2 114.98(10) . . ?
O2 Zn2 Cl2 105.28(8) . . ?
C36 O1 C33 108.1(3) . . ?
C36 O1 Zn1 121.8(2) . . ?
C33 O1 Zn1 129.2(2) . . ?
C69 O2 C72 109.6(3) . . ?
C69 O2 Zn2 121.0(2) . . ?
C72 O2 Zn2 128.4(2) . . ?
C1 N1 C4 106.5(3) . . ?
C1 N1 Zn1 135.4(2) . . ?
C4 N1 Zn1 117.8(2) . . ?
C5 N2 C4 127.9(3) . . ?
C8 N3 C5 107.3(3) . . ?
C8 N3 Zn1 135.3(3) . . ?
C5 N3 Zn1 117.3(2) . . ?
C37 N4 C40 106.6(3) . . ?
C37 N4 Zn2 135.4(3) . . ?
C40 N4 Zn2 117.8(2) . . ?
C40 N5 C41 127.8(3) . . ?
C44 N6 C41 105.9(3) . . ?
C44 N6 Zn2 134.8(3) . . ?
C41 N6 Zn2 119.1(2) . . ?
N1 C1 C2 110.5(3) . . ?
N1 C1 C9 123.7(3) . . ?
C2 C1 C9 125.6(3) . . ?
C3 C2 C1 107.7(3) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
C2 C3 C4 106.2(3) . . ?
C2 C3 C15 127.7(4) . . ?
C4 C3 C15 126.0(3) . . ?
N2 C4 N1 127.3(3) . . ?
N2 C4 C3 123.3(3) . . ?
N1 C4 C3 109.0(3) . . ?
N2 C5 N3 128.3(3) . . ?
N2 C5 C6 122.9(3) . . ?
N3 C5 C6 108.5(3) . . ?
C7 C6 C5 106.0(3) . . ?
C7 C6 C21 126.9(4) . . ?
C5 C6 C21 127.0(3) . . ?
C6 C7 C8 108.2(3) . . ?
C6 C7 H7 125.9 . . ?
C8 C7 H7 125.9 . . ?
N3 C8 C7 109.9(3) . . ?
N3 C8 C27 124.2(3) . . ?
C7 C8 C27 125.8(4) . . ?
C14 C9 C10 118.6(3) . . ?
C14 C9 C1 119.0(3) . . ?
C10 C9 C1 122.4(4) . . ?
C11 C10 C9 119.5(4) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 120.8(4) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C11 119.6(4) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C14 C13 C12 119.8(4) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C9 121.7(4) . . ?
C13 C14 H14 119.1 . . ?
C9 C14 H14 119.1 . . ?
C20 C15 C16 118.3(4) . . ?
C20 C15 C3 121.3(4) . . ?
C16 C15 C3 120.4(4) . . ?
C17 C16 C15 120.2(4) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C16 120.6(4) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 119.7(4) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 120.1(4) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C15 121.1(4) . . ?
C19 C20 H20 119.4 . . ?
C15 C20 H20 119.4 . . ?
C22 C21 C26 118.6(3) . . ?
C22 C21 C6 121.8(3) . . ?
C26 C21 C6 119.5(4) . . ?
C23 C22 C21 120.7(4) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 119.9(4) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 120.3(4) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 119.9(4) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C21 120.6(4) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C32 C27 C28 117.6(4) . . ?
C32 C27 C8 123.5(4) . . ?
C28 C27 C8 118.9(3) . . ?
C29 C28 C27 121.1(4) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C30 C29 C28 120.6(4) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 119.4(4) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C32 C31 C30 120.1(4) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C27 121.2(4) . . ?
C31 C32 H32 119.4 . . ?
C27 C32 H32 119.4 . . ?
O1 C33 C34 105.9(3) . . ?
O1 C33 H33A 110.6 . . ?
C34 C33 H33A 110.6 . . ?
O1 C33 H33B 110.6 . . ?
C34 C33 H33B 110.6 . . ?
H33A C33 H33B 108.7 . . ?
C33 C34 C35 105.5(3) . . ?
C33 C34 H34A 110.6 . . ?
C35 C34 H34A 110.6 . . ?
C33 C34 H34B 110.6 . . ?
C35 C34 H34B 110.6 . . ?
H34A C34 H34B 108.8 . . ?
C36 C35 C34 103.5(3) . . ?
C36 C35 H35A 111.1 . . ?
C34 C35 H35A 111.1 . . ?
C36 C35 H35B 111.1 . . ?
C34 C35 H35B 111.1 . . ?
H35A C35 H35B 109.0 . . ?
O1 C36 C35 104.2(3) . . ?
O1 C36 H36A 110.9 . . ?
C35 C36 H36A 110.9 . . ?
O1 C36 H36B 110.9 . . ?
C35 C36 H36B 110.9 . . ?
H36A C36 H36B 108.9 . . ?
N4 C37 C38 110.6(3) . . ?
N4 C37 C45 124.2(3) . . ?
C38 C37 C45 125.2(3) . . ?
C39 C38 C37 108.0(3) . . ?
C39 C38 H38 126.0 . . ?
C37 C38 H38 126.0 . . ?
C38 C39 C40 106.1(3) . . ?
C38 C39 C51 126.9(3) . . ?
C40 C39 C51 127.0(4) . . ?
N5 C40 N4 127.7(3) . . ?
N5 C40 C39 123.4(3) . . ?
N4 C40 C39 108.7(3) . . ?
N5 C41 N6 127.0(3) . . ?
N5 C41 C42 123.2(3) . . ?
N6 C41 C42 109.5(3) . . ?
C43 C42 C41 105.6(3) . . ?
C43 C42 C57 127.3(4) . . ?
C41 C42 C57 126.8(3) . . ?
C42 C43 C44 107.8(3) . . ?
C42 C43 H43 126.1 . . ?
C44 C43 H43 126.1 . . ?
N6 C44 C43 111.0(3) . . ?
N6 C44 C63 123.2(4) . . ?
C43 C44 C63 125.8(3) . . ?
C46 C45 C50 117.4(4) . . ?
C46 C45 C37 119.5(4) . . ?
C50 C45 C37 123.1(4) . . ?
C47 C46 C45 121.5(4) . . ?
C47 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C46 C47 C48 120.2(4) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C47 C48 C49 119.6(4) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
C48 C49 C50 119.9(4) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C49 C50 C45 121.4(4) . . ?
C49 C50 H50 119.3 . . ?
C45 C50 H50 119.3 . . ?
C56 C51 C52 118.1(4) . . ?
C56 C51 C39 122.9(3) . . ?
C52 C51 C39 118.9(4) . . ?
C53 C52 C51 120.8(4) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C52 C53 C54 120.6(4) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C53 C54 C55 119.2(4) . . ?
C53 C54 H54 120.4 . . ?
C55 C54 H54 120.4 . . ?
C56 C55 C54 120.6(4) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C55 C56 C51 120.7(4) . . ?
C55 C56 H56 119.6 . . ?
C51 C56 H56 119.6 . . ?
C58 C57 C62 118.2(4) . . ?
C58 C57 C42 121.0(4) . . ?
C62 C57 C42 120.7(4) . . ?
C59 C58 C57 121.6(4) . . ?
C59 C58 H58 119.2 . . ?
C57 C58 H58 119.2 . . ?
C60 C59 C58 119.1(4) . . ?
C60 C59 H59 120.5 . . ?
C58 C59 H59 120.5 . . ?
C59 C60 C61 120.7(4) . . ?
C59 C60 H60 119.6 . . ?
C61 C60 H60 119.6 . . ?
C60 C61 C62 119.9(4) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 C57 120.6(4) . . ?
C61 C62 H62 119.7 . . ?
C57 C62 H62 119.7 . . ?
C68 C63 C64 118.1(4) . . ?
C68 C63 C44 122.1(4) . . ?
C64 C63 C44 119.7(4) . . ?
C65 C64 C63 120.9(4) . . ?
C65 C64 H64 119.6 . . ?
C63 C64 H64 119.6 . . ?
C66 C65 C64 119.7(4) . . ?
C66 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C67 C66 C65 120.4(4) . . ?
C67 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
C66 C67 C68 119.9(4) . . ?
C66 C67 H67 120.1 . . ?
C68 C67 H67 120.1 . . ?
C67 C68 C63 121.0(4) . . ?
C67 C68 H68 119.5 . . ?
C63 C68 H68 119.5 . . ?
O2 C69 C70 104.2(3) . . ?
O2 C69 H69A 110.9 . . ?
C70 C69 H69A 110.9 . . ?
O2 C69 H69B 110.9 . . ?
C70 C69 H69B 110.9 . . ?
H69A C69 H69B 108.9 . . ?
C69 C70 C71 102.8(4) . . ?
C69 C70 H70A 111.2 . . ?
C71 C70 H70A 111.2 . . ?
C69 C70 H70B 111.2 . . ?
C71 C70 H70B 111.2 . . ?
H70A C70 H70B 109.1 . . ?
C72 C71 C70 103.2(3) . . ?
C72 C71 H71A 111.1 . . ?
C70 C71 H71A 111.1 . . ?
C72 C71 H71B 111.1 . . ?
C70 C71 H71B 111.1 . . ?
H71A C71 H71B 109.1 . . ?
O2 C72 C71 105.9(3) . . ?
O2 C72 H72A 110.6 . . ?
C71 C72 H72A 110.6 . . ?
O2 C72 H72B 110.6 . . ?
C71 C72 H72B 110.6 . . ?
H72A C72 H72B 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 C2 -1.2(4) . . . . ?
Zn1 N1 C1 C2 172.3(3) . . . . ?
C4 N1 C1 C9 175.2(3) . . . . ?
Zn1 N1 C1 C9 -11.3(6) . . . . ?
N1 C1 C2 C3 -1.0(5) . . . . ?
C9 C1 C2 C3 -177.3(4) . . . . ?
C1 C2 C3 C4 2.7(4) . . . . ?
C1 C2 C3 C15 -177.7(4) . . . . ?
C5 N2 C4 N1 1.5(6) . . . . ?
C5 N2 C4 C3 -170.6(4) . . . . ?
C1 N1 C4 N2 -170.2(4) . . . . ?
Zn1 N1 C4 N2 15.0(5) . . . . ?
C1 N1 C4 C3 2.9(4) . . . . ?
Zn1 N1 C4 C3 -172.0(2) . . . . ?
C2 C3 C4 N2 169.9(4) . . . . ?
C15 C3 C4 N2 -9.7(6) . . . . ?
C2 C3 C4 N1 -3.5(4) . . . . ?
C15 C3 C4 N1 176.9(3) . . . . ?
C4 N2 C5 N3 -3.4(7) . . . . ?
C4 N2 C5 C6 169.3(4) . . . . ?
C8 N3 C5 N2 171.0(4) . . . . ?
Zn1 N3 C5 N2 -11.8(5) . . . . ?
C8 N3 C5 C6 -2.6(4) . . . . ?
Zn1 N3 C5 C6 174.7(2) . . . . ?
N2 C5 C6 C7 -171.2(4) . . . . ?
N3 C5 C6 C7 2.7(4) . . . . ?
N2 C5 C6 C21 6.0(6) . . . . ?
N3 C5 C6 C21 179.9(4) . . . . ?
C5 C6 C7 C8 -1.8(4) . . . . ?
C21 C6 C7 C8 -179.0(4) . . . . ?
C5 N3 C8 C7 1.4(4) . . . . ?
Zn1 N3 C8 C7 -175.1(3) . . . . ?
C5 N3 C8 C27 -178.7(4) . . . . ?
Zn1 N3 C8 C27 4.8(6) . . . . ?
C6 C7 C8 N3 0.3(5) . . . . ?
C6 C7 C8 C27 -179.6(4) . . . . ?
N1 C1 C9 C14 -141.7(4) . . . . ?
C2 C1 C9 C14 34.1(6) . . . . ?
N1 C1 C9 C10 38.1(6) . . . . ?
C2 C1 C9 C10 -146.1(4) . . . . ?
C14 C9 C10 C11 -0.2(6) . . . . ?
C1 C9 C10 C11 -180.0(4) . . . . ?
C9 C10 C11 C12 1.4(6) . . . . ?
C10 C11 C12 C13 -1.6(6) . . . . ?
C11 C12 C13 C14 0.6(6) . . . . ?
C12 C13 C14 C9 0.6(6) . . . . ?
C10 C9 C14 C13 -0.8(6) . . . . ?
C1 C9 C14 C13 178.9(4) . . . . ?
C2 C3 C15 C20 141.7(4) . . . . ?
C4 C3 C15 C20 -38.8(6) . . . . ?
C2 C3 C15 C16 -36.5(6) . . . . ?
C4 C3 C15 C16 143.0(4) . . . . ?
C20 C15 C16 C17 1.8(6) . . . . ?
C3 C15 C16 C17 -179.9(3) . . . . ?
C15 C16 C17 C18 -0.2(6) . . . . ?
C16 C17 C18 C19 -1.5(6) . . . . ?
C17 C18 C19 C20 1.7(6) . . . . ?
C18 C19 C20 C15 0.0(6) . . . . ?
C16 C15 C20 C19 -1.7(6) . . . . ?
C3 C15 C20 C19 -180.0(4) . . . . ?
C7 C6 C21 C22 -151.9(4) . . . . ?
C5 C6 C21 C22 31.5(6) . . . . ?
C7 C6 C21 C26 27.6(6) . . . . ?
C5 C6 C21 C26 -149.0(4) . . . . ?
C26 C21 C22 C23 0.4(6) . . . . ?
C6 C21 C22 C23 179.9(4) . . . . ?
C21 C22 C23 C24 -0.5(6) . . . . ?
C22 C23 C24 C25 1.0(6) . . . . ?
C23 C24 C25 C26 -1.3(6) . . . . ?
C24 C25 C26 C21 1.2(6) . . . . ?
C22 C21 C26 C25 -0.7(6) . . . . ?
C6 C21 C26 C25 179.7(4) . . . . ?
N3 C8 C27 C32 -26.7(6) . . . . ?
C7 C8 C27 C32 153.2(4) . . . . ?
N3 C8 C27 C28 154.8(4) . . . . ?
C7 C8 C27 C28 -25.3(6) . . . . ?
C32 C27 C28 C29 1.6(6) . . . . ?
C8 C27 C28 C29 -179.8(4) . . . . ?
C27 C28 C29 C30 -0.6(7) . . . . ?
C28 C29 C30 C31 -1.1(7) . . . . ?
C29 C30 C31 C32 1.9(6) . . . . ?
C30 C31 C32 C27 -0.9(6) . . . . ?
C28 C27 C32 C31 -0.8(6) . . . . ?
C8 C27 C32 C31 -179.4(4) . . . . ?
C36 O1 C33 C34 -20.5(4) . . . . ?
Zn1 O1 C33 C34 148.2(3) . . . . ?
O1 C33 C34 C35 -1.8(5) . . . . ?
C33 C34 C35 C36 22.1(5) . . . . ?
C33 O1 C36 C35 34.9(4) . . . . ?
Zn1 O1 C36 C35 -134.9(3) . . . . ?
C34 C35 C36 O1 -34.6(5) . . . . ?
C40 N4 C37 C38 -1.5(4) . . . . ?
Zn2 N4 C37 C38 172.2(3) . . . . ?
C40 N4 C37 C45 177.5(4) . . . . ?
Zn2 N4 C37 C45 -8.8(6) . . . . ?
N4 C37 C38 C39 0.3(5) . . . . ?
C45 C37 C38 C39 -178.7(4) . . . . ?
C37 C38 C39 C40 1.0(4) . . . . ?
C37 C38 C39 C51 178.9(4) . . . . ?
C41 N5 C40 N4 2.9(7) . . . . ?
C41 N5 C40 C39 -170.8(4) . . . . ?
C37 N4 C40 N5 -172.3(4) . . . . ?
Zn2 N4 C40 N5 12.7(5) . . . . ?
C37 N4 C40 C39 2.1(4) . . . . ?
Zn2 N4 C40 C39 -172.8(2) . . . . ?
C38 C39 C40 N5 172.7(4) . . . . ?
C51 C39 C40 N5 -5.2(6) . . . . ?
C38 C39 C40 N4 -2.0(4) . . . . ?
C51 C39 C40 N4 -179.9(4) . . . . ?
C40 N5 C41 N6 -2.8(6) . . . . ?
C40 N5 C41 C42 169.8(4) . . . . ?
C44 N6 C41 N5 171.0(4) . . . . ?
Zn2 N6 C41 N5 -13.3(5) . . . . ?
C44 N6 C41 C42 -2.4(4) . . . . ?
Zn2 N6 C41 C42 173.4(2) . . . . ?
N5 C41 C42 C43 -170.2(3) . . . . ?
N6 C41 C42 C43 3.4(4) . . . . ?
N5 C41 C42 C57 14.4(6) . . . . ?
N6 C41 C42 C57 -172.0(4) . . . . ?
C41 C42 C43 C44 -3.1(4) . . . . ?
C57 C42 C43 C44 172.3(4) . . . . ?
C41 N6 C44 C43 0.5(4) . . . . ?
Zn2 N6 C44 C43 -174.3(3) . . . . ?
C41 N6 C44 C63 179.3(4) . . . . ?
Zn2 N6 C44 C63 4.5(6) . . . . ?
C42 C43 C44 N6 1.7(5) . . . . ?
C42 C43 C44 C63 -177.0(4) . . . . ?
N4 C37 C45 C46 -156.7(4) . . . . ?
C38 C37 C45 C46 22.2(6) . . . . ?
N4 C37 C45 C50 22.2(6) . . . . ?
C38 C37 C45 C50 -159.0(4) . . . . ?
C50 C45 C46 C47 -1.5(6) . . . . ?
C37 C45 C46 C47 177.4(4) . . . . ?
C45 C46 C47 C48 0.1(6) . . . . ?
C46 C47 C48 C49 1.2(6) . . . . ?
C47 C48 C49 C50 -1.1(6) . . . . ?
C48 C49 C50 C45 -0.4(6) . . . . ?
C46 C45 C50 C49 1.6(6) . . . . ?
C37 C45 C50 C49 -177.2(4) . . . . ?
C38 C39 C51 C56 150.5(4) . . . . ?
C40 C39 C51 C56 -32.0(6) . . . . ?
C38 C39 C51 C52 -27.0(6) . . . . ?
C40 C39 C51 C52 150.5(4) . . . . ?
C56 C51 C52 C53 0.7(6) . . . . ?
C39 C51 C52 C53 178.4(4) . . . . ?
C51 C52 C53 C54 -1.3(6) . . . . ?
C52 C53 C54 C55 1.3(6) . . . . ?
C53 C54 C55 C56 -0.8(6) . . . . ?
C54 C55 C56 C51 0.3(6) . . . . ?
C52 C51 C56 C55 -0.2(6) . . . . ?
C39 C51 C56 C55 -177.7(4) . . . . ?
C43 C42 C57 C58 -135.6(4) . . . . ?
C41 C42 C57 C58 38.8(6) . . . . ?
C43 C42 C57 C62 40.4(6) . . . . ?
C41 C42 C57 C62 -145.1(4) . . . . ?
C62 C57 C58 C59 -0.5(6) . . . . ?
C42 C57 C58 C59 175.7(4) . . . . ?
C57 C58 C59 C60 0.4(6) . . . . ?
C58 C59 C60 C61 -0.3(6) . . . . ?
C59 C60 C61 C62 0.2(7) . . . . ?
C60 C61 C62 C57 -0.3(6) . . . . ?
C58 C57 C62 C61 0.4(6) . . . . ?
C42 C57 C62 C61 -175.8(4) . . . . ?
N6 C44 C63 C68 -40.2(6) . . . . ?
C43 C44 C63 C68 138.4(4) . . . . ?
N6 C44 C63 C64 140.9(4) . . . . ?
C43 C44 C63 C64 -40.6(6) . . . . ?
C68 C63 C64 C65 1.3(6) . . . . ?
C44 C63 C64 C65 -179.8(4) . . . . ?
C63 C64 C65 C66 -0.2(6) . . . . ?
C64 C65 C66 C67 -0.6(6) . . . . ?
C65 C66 C67 C68 0.2(6) . . . . ?
C66 C67 C68 C63 0.9(6) . . . . ?
C64 C63 C68 C67 -1.6(6) . . . . ?
C44 C63 C68 C67 179.5(4) . . . . ?
C72 O2 C69 C70 -22.3(4) . . . . ?
Zn2 O2 C69 C70 147.1(3) . . . . ?
O2 C69 C70 C71 36.1(4) . . . . ?
C69 C70 C71 C72 -36.3(5) . . . . ?
C69 O2 C72 C71 -0.8(4) . . . . ?
Zn2 O2 C72 C71 -169.2(3) . . . . ?
C70 C71 C72 O2 23.2(5) . . . . ?

_refine_diff_density_max         0.647
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.101



