# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_03642
_database_code_depnum_ccdc_archive 'CCDC 2240438'
loop_
_audit_author_name
_audit_author_address
'Josefina Perles Hernaez'
;Universidad Autonoma de Madrid
Spain
;
_audit_update_record             
;
2023-02-07 deposited with the CCDC.	2023-03-29 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            LUISFER71_150K
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H48 F6 N6'
_chemical_formula_iupac          ?
_chemical_formula_weight         702.82

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.5588(6)
_cell_length_b                   13.0726(4)
_cell_length_c                   27.5796(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.1396(13)
_cell_angle_gamma                90
_cell_volume                     7728.2(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9122
_cell_measurement_theta_min      2.6254
_cell_measurement_theta_max      26.3351
_cell_measurement_temperature    150.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.394
_exptl_crystal_size_mid          0.387
_exptl_crystal_size_min          0.192
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2976

_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150.(2)

_diffrn_source                   'sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            98078
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33

_refine_special_details          
;
;

_reflns_number_total             14133
_reflns_number_gt                11582
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1551
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.051
_refine_ls_number_reflns         14133
_refine_ls_number_parameters     1015
_refine_ls_number_restraints     938
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0873P)²+4.7728P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.438
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
F F 0.0171 0.0103 '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'

_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1328)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.97732(8) 0.39541(13) 0.36779(6) 0.0254(4) Uani d . . D 1.000000 . .
C C2 1.00727(8) 0.29111(13) 0.35851(6) 0.0234(3) Uani d . . . 1.000000 . .
H H2 1.046271 0.303177 0.342715 0.028000 Uiso calc U . R 1.000000 . .
C C3 1.07423(8) 0.47556(13) 0.38602(7) 0.0286(4) Uani d . . . 1.000000 . .
C C4 1.10409(9) 0.45975(15) 0.43261(7) 0.0349(4) Uani d . . . 1.000000 . .
H H4 1.080414 0.441396 0.458419 0.042000 Uiso calc U . R 1.000000 . .
C C5 1.16811(9) 0.47061(16) 0.44160(8) 0.0385(5) Uani d . . . 1.000000 . .
H H5 1.188254 0.460235 0.473569 0.046000 Uiso calc U . R 1.000000 . .
C C6 1.20281(9) 0.49657(15) 0.40404(8) 0.0354(4) Uani d . . . 1.000000 . .
C C7 1.17346(9) 0.51127(16) 0.35763(8) 0.0385(5) Uani d . . . 1.000000 . .
H H7 1.197370 0.528267 0.331760 0.046000 Uiso calc U . R 1.000000 . .
C C8 1.10949(9) 0.50142(15) 0.34858(7) 0.0345(4) Uani d . . . 1.000000 . .
H H8 1.089538 0.512380 0.316593 0.041000 Uiso calc U . R 1.000000 . .
C C9 1.27197(10) 0.50673(19) 0.41205(10) 0.0504(6) Uani d . . . 1.000000 . .
C C10 0.87497(8) 0.47106(14) 0.37861(6) 0.0279(4) Uani d . . D 1.000000 . .
C C11 0.88899(9) 0.57439(15) 0.37588(8) 0.0375(5) Uani d . . . 1.000000 . .
H H11 0.925776 0.595706 0.362619 0.045000 Uiso calc U . R 1.000000 . .
C C12 0.84927(9) 0.64606(16) 0.39250(8) 0.0411(5) Uani d . . . 1.000000 . .
H H12 0.859277 0.716677 0.390979 0.049000 Uiso calc U . R 1.000000 . .
C C13 0.79521(9) 0.61655(16) 0.41130(7) 0.0364(4) Uani d . . . 1.000000 . .
C C14 0.78052(9) 0.51392(17) 0.41307(8) 0.0405(5) Uani d . . . 1.000000 . .
H H14 0.742975 0.493058 0.425331 0.049000 Uiso calc U . R 1.000000 . .
C C15 0.82019(9) 0.44170(16) 0.39707(8) 0.0363(4) Uani d . . . 1.000000 . .
H H15 0.809984 0.371176 0.398685 0.044000 Uiso calc U . R 1.000000 . .
C C16 0.75394(11) 0.6954(2) 0.43016(10) 0.0538(6) Uani d . . D 1.000000 . .
C C17 0.95230(8) 0.22623(14) 0.27670(6) 0.0268(4) Uani d . . . 1.000000 . .
C C18 0.90071(9) 0.16521(14) 0.26759(7) 0.0298(4) Uani d . . . 1.000000 . .
H H18 0.879944 0.148534 0.236466 0.036000 Uiso calc U . R 1.000000 . .
C C19 0.88431(8) 0.13199(13) 0.31285(6) 0.0270(4) Uani d . . . 1.000000 . .
C C20 0.98815(9) 0.28343(16) 0.24042(7) 0.0328(4) Uani d . . . 1.000000 . .
C C21 0.96000(12) 0.2556(2) 0.18886(7) 0.0495(6) Uani d . . . 1.000000 . .
H H21A 0.981779 0.293262 0.165027 0.074000 Uiso calc U . R 1.000000 . .
H H21B 0.915652 0.273851 0.184816 0.074000 Uiso calc U . R 1.000000 . .
H H21C 0.964519 0.181958 0.183676 0.074000 Uiso calc U . R 1.000000 . .
C C22 1.05720(10) 0.2526(2) 0.24494(8) 0.0500(6) Uani d . . . 1.000000 . .
H H22A 1.077408 0.284316 0.218516 0.075000 Uiso calc U . R 1.000000 . .
H H22B 1.060541 0.178037 0.242747 0.075000 Uiso calc U . R 1.000000 . .
H H22C 1.077743 0.275828 0.276430 0.075000 Uiso calc U . R 1.000000 . .
C C23 0.98167(10) 0.39896(16) 0.24657(7) 0.0399(5) Uani d . . . 1.000000 . .
H H23A 1.001932 0.434284 0.221170 0.060000 Uiso calc U . R 1.000000 . .
H H23B 1.001556 0.419373 0.278732 0.060000 Uiso calc U . R 1.000000 . .
H H23C 0.937356 0.417320 0.243761 0.060000 Uiso calc U . R 1.000000 . .
C C24 0.83181(9) 0.06289(15) 0.32528(7) 0.0335(4) Uani d . . . 1.000000 . .
C C25 0.79358(11) 0.1190(2) 0.36050(10) 0.0527(6) Uani d . . . 1.000000 . .
H H25A 0.759808 0.074472 0.369025 0.079000 Uiso calc U . R 1.000000 . .
H H25B 0.775827 0.181345 0.344951 0.079000 Uiso calc U . R 1.000000 . .
H H25C 0.820579 0.137045 0.390121 0.079000 Uiso calc U . R 1.000000 . .
C C26 0.85992(13) -0.03235(19) 0.35117(12) 0.0652(7) Uani d . . . 1.000000 . .
H H26A 0.826341 -0.076220 0.360572 0.098000 Uiso calc U . R 1.000000 . .
H H26B 0.886963 -0.011898 0.380390 0.098000 Uiso calc U . R 1.000000 . .
H H26C 0.884480 -0.070011 0.329148 0.098000 Uiso calc U . R 1.000000 . .
C C27 0.78979(14) 0.0347(3) 0.27955(9) 0.0734(9) Uani d . . . 1.000000 . .
H H27A 0.755034 -0.007228 0.288391 0.110000 Uiso calc U . R 1.000000 . .
H H27B 0.813767 -0.004058 0.257511 0.110000 Uiso calc U . R 1.000000 . .
H H27C 0.773429 0.097163 0.263204 0.110000 Uiso calc U . R 1.000000 . .
C C28 1.07006(8) 0.17712(13) 0.42256(6) 0.0264(4) Uani d . . . 1.000000 . .
C C29 1.05809(9) 0.15420(14) 0.46894(7) 0.0313(4) Uani d . . . 1.000000 . .
H H29 1.081685 0.109805 0.491091 0.038000 Uiso calc U . R 1.000000 . .
C C30 1.00433(9) 0.20865(14) 0.47767(6) 0.0279(4) Uani d . . . 1.000000 . .
C C31 1.12182(9) 0.13790(14) 0.39445(7) 0.0305(4) Uani d . . . 1.000000 . .
C C32 1.16363(9) 0.22496(16) 0.38011(8) 0.0406(5) Uani d . . . 1.000000 . .
H H32A 1.198088 0.196629 0.363889 0.061000 Uiso calc U . R 1.000000 . .
H H32B 1.180439 0.262292 0.409425 0.061000 Uiso calc U . R 1.000000 . .
H H32C 1.139143 0.271721 0.357838 0.061000 Uiso calc U . R 1.000000 . .
C C33 1.16322(11) 0.06557(18) 0.42770(8) 0.0459(5) Uani d . . . 1.000000 . .
H H33A 1.197522 0.040602 0.410269 0.069000 Uiso calc U . R 1.000000 . .
H H33B 1.138305 0.007468 0.436974 0.069000 Uiso calc U . R 1.000000 . .
H H33C 1.180277 0.102470 0.457070 0.069000 Uiso calc U . R 1.000000 . .
C C34 1.09446(10) 0.07682(15) 0.34992(7) 0.0372(5) Uani d . . . 1.000000 . .
H H34A 1.128355 0.051850 0.332058 0.056000 Uiso calc U . R 1.000000 . .
H H34B 1.066750 0.120916 0.328575 0.056000 Uiso calc U . R 1.000000 . .
H H34C 1.070732 0.018568 0.360593 0.056000 Uiso calc U . R 1.000000 . .
C C35 0.96920(10) 0.21028(16) 0.52238(7) 0.0375(5) Uani d . . . 1.000000 . .
C C36 0.99733(14) 0.1313(2) 0.55929(8) 0.0576(7) Uani d . . . 1.000000 . .
H H36A 0.973014 0.129571 0.587342 0.086000 Uiso calc U . R 1.000000 . .
H H36B 1.040572 0.150017 0.570273 0.086000 Uiso calc U . R 1.000000 . .
H H36C 0.996432 0.063626 0.543927 0.086000 Uiso calc U . R 1.000000 . .
C C37 0.97488(19) 0.3145(2) 0.54496(10) 0.0804(10) Uani d . . . 1.000000 . .
H H37A 0.953307 0.315546 0.574483 0.121000 Uiso calc U . R 1.000000 . .
H H37B 0.955997 0.365197 0.521710 0.121000 Uiso calc U . R 1.000000 . .
H H37C 1.019053 0.330939 0.553469 0.121000 Uiso calc U . R 1.000000 . .
C C38 0.90180(13) 0.1807(3) 0.50687(10) 0.0808(10) Uani d . . . 1.000000 . .
H H38A 0.879071 0.176001 0.535723 0.121000 Uiso calc U . R 1.000000 . .
H H38B 0.900604 0.114290 0.490287 0.121000 Uiso calc U . R 1.000000 . .
H H38C 0.882274 0.232639 0.484609 0.121000 Uiso calc U . R 1.000000 . .
C C39 0.46672(7) 0.72300(12) 0.18629(6) 0.0213(3) Uani d . . . 1.000000 . .
F F1 1.29555(6) 0.49576(15) 0.45798(6) 0.0770(5) Uani d . . . 1.000000 . .
F F2 1.30047(7) 0.43709(18) 0.38758(7) 0.0958(7) Uani d . . . 1.000000 . .
F F3 1.29182(7) 0.59581(16) 0.39796(10) 0.1096(8) Uani d . . . 1.000000 . .
F F4A 0.77327(16) 0.7214(3) 0.47763(10) 0.0868(14) Uani d . P D 0.672(6) A 1
F F5A 0.69658(12) 0.6718(3) 0.4306(2) 0.0903(16) Uani d . P D 0.672(6) A 1
F F6A 0.7542(2) 0.7853(3) 0.40774(16) 0.0867(14) Uani d . P D 0.672(6) A 1
F F4B 0.7778(4) 0.7784(6) 0.4374(5) 0.118(4) Uani d . P D 0.328(6) A 2
F F5B 0.7229(4) 0.6539(6) 0.4625(3) 0.098(3) Uani d . P D 0.328(6) A 2
F F6B 0.7044(3) 0.7046(7) 0.3937(3) 0.104(3) Uani d . P D 0.328(6) A 2
N N1 1.00848(7) 0.47599(12) 0.37830(6) 0.0308(3) Uani d . . . 1.000000 . .
N N2 0.91321(7) 0.39392(12) 0.36254(6) 0.0286(3) Uani d . . D 1.000000 . .
H H2N 0.8979(9) 0.3311(11) 0.3645(8) 0.043000 Uiso d U . D 1.000000 . .
N N3 0.96567(7) 0.22574(11) 0.32655(5) 0.0240(3) Uani d . . . 1.000000 . .
N N4 0.92332(7) 0.16960(11) 0.34877(5) 0.0266(3) Uani d . . . 1.000000 . .
N N5 1.02386(7) 0.24471(11) 0.40561(5) 0.0244(3) Uani d . . . 1.000000 . .
N N6 0.98357(7) 0.26402(11) 0.43942(5) 0.0264(3) Uani d . . . 1.000000 . .
C C40 0.49166(7) 0.68077(12) 0.13989(6) 0.0202(3) Uani d . . . 1.000000 . .
H H40 0.526335 0.631747 0.149768 0.024000 Uiso calc U . R 1.000000 . .
C C41 0.56532(8) 0.72114(14) 0.23075(6) 0.0266(4) Uani d . . . 1.000000 . .
C C42 0.59264(9) 0.63937(17) 0.25724(8) 0.0390(5) Uani d . . . 1.000000 . .
H H42 0.567112 0.588704 0.269800 0.047000 Uiso calc U . R 1.000000 . .
C C43 0.65679(10) 0.6316(2) 0.26534(9) 0.0498(6) Uani d . . . 1.000000 . .
H H43 0.675169 0.575206 0.283284 0.060000 Uiso calc U . R 1.000000 . .
C C44 0.69433(9) 0.7049(2) 0.24759(8) 0.0461(5) Uani d . . . 1.000000 . .
C C45 0.66755(9) 0.78623(19) 0.22134(7) 0.0421(5) Uani d . . . 1.000000 . .
H H45 0.693291 0.836848 0.208971 0.051000 Uiso calc U . R 1.000000 . .
C C46 0.60332(9) 0.79446(16) 0.21290(7) 0.0331(4) Uani d . . . 1.000000 . .
H H46 0.585172 0.850726 0.194761 0.040000 Uiso calc U . R 1.000000 . .
C C47 0.76406(12) 0.7010(3) 0.25876(10) 0.0704(8) Uani d . . D 1.000000 . .
C C48 0.36620(8) 0.77482(13) 0.21530(6) 0.0241(4) Uani d . . . 1.000000 . .
C C49 0.37810(9) 0.75086(18) 0.26435(7) 0.0403(5) Uani d . . . 1.000000 . .
H H49 0.414651 0.713846 0.275874 0.048000 Uiso calc U . R 1.000000 . .
C C50 0.33665(10) 0.7809(2) 0.29639(8) 0.0479(6) Uani d . . . 1.000000 . .
H H50 0.344826 0.764247 0.329991 0.057000 Uiso calc U . R 1.000000 . .
C C51 0.28337(9) 0.83510(18) 0.28021(8) 0.0410(5) Uani d . . . 1.000000 . .
C C52 0.27164(9) 0.85957(17) 0.23134(8) 0.0414(5) Uani d . . . 1.000000 . .
H H52 0.235155 0.896879 0.219935 0.050000 Uiso calc U . R 1.000000 . .
C C53 0.31294(8) 0.82978(15) 0.19914(7) 0.0328(4) Uani d . . . 1.000000 . .
H H53 0.304831 0.847052 0.165597 0.039000 Uiso calc U . R 1.000000 . .
C C54 0.24002(12) 0.8667(3) 0.31579(10) 0.0658(8) Uani d . . D 1.000000 . .
C C55 0.55791(7) 0.77074(13) 0.08006(6) 0.0216(3) Uani d . . . 1.000000 . .
C C56 0.55967(8) 0.87225(13) 0.06792(6) 0.0252(4) Uani d . . . 1.000000 . .
H H56 0.584227 0.902207 0.045059 0.030000 Uiso calc U . R 1.000000 . .
C C57 0.51857(7) 0.92355(13) 0.09548(6) 0.0225(3) Uani d . . . 1.000000 . .
C C58 0.59359(8) 0.68210(14) 0.06087(7) 0.0278(4) Uani d . . . 1.000000 . .
C C59 0.63684(9) 0.63205(16) 0.10214(8) 0.0372(5) Uani d . . . 1.000000 . .
H H59A 0.659868 0.575824 0.088833 0.056000 Uiso calc U . R 1.000000 . .
H H59B 0.611835 0.605370 0.126975 0.056000 Uiso calc U . R 1.000000 . .
H H59C 0.666370 0.683069 0.116898 0.056000 Uiso calc U . R 1.000000 . .
C C60 0.54910(9) 0.60372(15) 0.03457(7) 0.0349(4) Uani d . . . 1.000000 . .
H H60A 0.573251 0.552441 0.018713 0.052000 Uiso calc U . R 1.000000 . .
H H60B 0.520493 0.638566 0.009920 0.052000 Uiso calc U . R 1.000000 . .
H H60C 0.525111 0.570028 0.058251 0.052000 Uiso calc U . R 1.000000 . .
C C61 0.63471(10) 0.72434(16) 0.02338(8) 0.0428(5) Uani d . . . 1.000000 . .
H H61A 0.658477 0.668280 0.010688 0.064000 Uiso calc U . R 1.000000 . .
H H61B 0.663619 0.775261 0.039041 0.064000 Uiso calc U . R 1.000000 . .
H H61C 0.608305 0.756440 -0.003520 0.064000 Uiso calc U . R 1.000000 . .
C C62 0.50346(9) 1.03637(13) 0.09857(7) 0.0302(4) Uani d . . . 1.000000 . .
C C63 0.53003(13) 1.07552(16) 0.14867(8) 0.0503(6) Uani d . . . 1.000000 . .
H H63A 0.519286 1.147902 0.151763 0.076000 Uiso calc U . R 1.000000 . .
H H63B 0.575505 1.067822 0.152331 0.076000 Uiso calc U . R 1.000000 . .
H H63C 0.512351 1.035985 0.174071 0.076000 Uiso calc U . R 1.000000 . .
C C64 0.43313(10) 1.05086(17) 0.09148(11) 0.0552(7) Uani d . . . 1.000000 . .
H H64A 0.423260 1.123758 0.093800 0.083000 Uiso calc U . R 1.000000 . .
H H64B 0.414100 1.013069 0.116774 0.083000 Uiso calc U . R 1.000000 . .
H H64C 0.416667 1.025101 0.059279 0.083000 Uiso calc U . R 1.000000 . .
C C65 0.53340(11) 1.09661(15) 0.05973(8) 0.0448(5) Uani d . . . 1.000000 . .
H H65A 0.522773 1.169195 0.062096 0.067000 Uiso calc U . R 1.000000 . .
H H65B 0.517834 1.070870 0.027329 0.067000 Uiso calc U . R 1.000000 . .
H H65C 0.578815 1.088413 0.064855 0.067000 Uiso calc U . R 1.000000 . .
C C66 0.42051(8) 0.52938(13) 0.11091(6) 0.0242(4) Uani d . . . 1.000000 . .
C C67 0.36955(8) 0.52650(13) 0.07628(7) 0.0272(4) Uani d . . . 1.000000 . .
H H67 0.343478 0.469126 0.068071 0.033000 Uiso calc U . R 1.000000 . .
C C68 0.36343(8) 0.62411(13) 0.05547(6) 0.0238(4) Uani d . . . 1.000000 . .
C C69 0.44711(9) 0.44422(14) 0.14461(7) 0.0335(4) Uani d . . . 1.000000 . .
C C70 0.45050(14) 0.47550(17) 0.19814(8) 0.0536(6) Uani d . . . 1.000000 . .
H H70A 0.461648 0.415909 0.218818 0.080000 Uiso calc U . R 1.000000 . .
H H70B 0.409832 0.501809 0.205141 0.080000 Uiso calc U . R 1.000000 . .
H H70C 0.482187 0.528853 0.204844 0.080000 Uiso calc U . R 1.000000 . .
C C71 0.51167(11) 0.41095(18) 0.13220(10) 0.0550(6) Uani d . . . 1.000000 . .
H H71A 0.525999 0.352235 0.152483 0.082000 Uiso calc U . R 1.000000 . .
H H71B 0.541152 0.467686 0.138463 0.082000 Uiso calc U . R 1.000000 . .
H H71C 0.509185 0.391622 0.097714 0.082000 Uiso calc U . R 1.000000 . .
C C72 0.40379(12) 0.35186(16) 0.13733(9) 0.0485(6) Uani d . . . 1.000000 . .
H H72A 0.420221 0.296028 0.158682 0.073000 Uiso calc U . R 1.000000 . .
H H72B 0.401224 0.329472 0.103263 0.073000 Uiso calc U . R 1.000000 . .
H H72C 0.362114 0.370799 0.145373 0.073000 Uiso calc U . R 1.000000 . .
C C73 0.31715(8) 0.66447(14) 0.01468(7) 0.0303(4) Uani d . . . 1.000000 . .
C C74 0.26673(10) 0.58498(18) 0.00042(9) 0.0481(6) Uani d . . . 1.000000 . .
H H74A 0.237542 0.611725 -0.026251 0.072000 Uiso calc U . R 1.000000 . .
H H74B 0.244157 0.569908 0.028595 0.072000 Uiso calc U . R 1.000000 . .
H H74C 0.286095 0.522207 -0.010247 0.072000 Uiso calc U . R 1.000000 . .
C C75 0.35210(11) 0.6880(2) -0.02925(8) 0.0474(5) Uani d . . . 1.000000 . .
H H75A 0.322799 0.714664 -0.055868 0.071000 Uiso calc U . R 1.000000 . .
H H75B 0.371476 0.625272 -0.039952 0.071000 Uiso calc U . R 1.000000 . .
H H75C 0.384481 0.739171 -0.020152 0.071000 Uiso calc U . R 1.000000 . .
C C76 0.28681(10) 0.76175(17) 0.03174(9) 0.0445(5) Uani d . . . 1.000000 . .
H H76A 0.256386 0.787394 0.005624 0.067000 Uiso calc U . R 1.000000 . .
H H76B 0.318952 0.813780 0.039941 0.067000 Uiso calc U . R 1.000000 . .
H H76C 0.265614 0.746509 0.060617 0.067000 Uiso calc U . R 1.000000 . .
F F7A 0.78447(8) 0.75201(17) 0.29806(7) 0.0668(7) Uani d . P D 0.792(4) B 1
F F8A 0.78612(16) 0.6107(3) 0.2660(2) 0.149(2) Uani d . P D 0.792(4) B 1
F F9A 0.7934(2) 0.7384(6) 0.22515(17) 0.172(3) Uani d . P D 0.792(4) B 1
F F7B 0.7780(6) 0.6161(12) 0.2917(4) 0.100(4) Uani d . P D 0.208(4) B 2
F F8B 0.7817(4) 0.6210(8) 0.2249(4) 0.066(3) Uani d . P D 0.208(4) B 2
F F9B 0.7937(5) 0.7801(7) 0.2337(5) 0.059(3) Uani d . P D 0.208(4) B 2
F F10A 0.2389(7) 0.8187(14) 0.3532(4) 0.106(4) Uani d . P D 0.397(18) C 1
F F11A 0.2580(4) 0.9712(9) 0.3309(6) 0.089(3) Uani d . P D 0.397(18) C 1
F F12A 0.1905(6) 0.9135(14) 0.2992(7) 0.077(3) Uani d . P D 0.397(18) C 1
F F10B 0.2179(3) 0.7778(6) 0.3380(3) 0.093(2) Uani d . P D 0.603(18) C 2
F F11B 0.2648(2) 0.9165(11) 0.3532(3) 0.105(3) Uani d . P D 0.603(18) C 2
F F12B 0.1838(3) 0.8929(9) 0.2935(4) 0.0713(19) Uani d . P D 0.603(18) C 2
N N7 0.50007(7) 0.73454(11) 0.22689(5) 0.0256(3) Uani d . . . 1.000000 . .
N N8 0.40383(6) 0.74057(11) 0.18049(5) 0.0242(3) Uani d . . D 1.000000 . .
H H8N 0.3884(10) 0.7485(16) 0.1492(6) 0.036000 Uiso d U . D 1.000000 . .
N N9 0.51638(6) 0.76554(10) 0.11437(5) 0.0195(3) Uani d . . . 1.000000 . .
N N10 0.49192(6) 0.85874(10) 0.12353(5) 0.0218(3) Uani d . . . 1.000000 . .
N N11 0.44304(6) 0.62704(10) 0.10866(5) 0.0206(3) Uani d . . . 1.000000 . .
N N12 0.40754(6) 0.68614(11) 0.07558(5) 0.0221(3) Uani d . . . 1.000000 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.266(2) ?
C1 N2 . 1.374(2) ?
C1 C2 . 1.542(2) ?
C2 N5 . 1.444(2) ?
C2 N3 . 1.464(2) ?
C3 C8 . 1.388(3) ?
C3 C4 . 1.390(3) ?
C3 N1 . 1.411(2) ?
C4 C5 . 1.383(3) ?
C5 C6 . 1.383(3) ?
C6 C7 . 1.379(3) ?
C6 C9 . 1.490(3) ?
C7 C8 . 1.381(3) ?
C9 F3 . 1.314(3) ?
C9 F1 . 1.321(3) ?
C9 F2 . 1.323(3) ?
C10 C11 . 1.388(3) ?
C10 C15 . 1.389(3) ?
C10 N2 . 1.404(2) ?
C11 C12 . 1.380(3) ?
C12 C13 . 1.380(3) ?
C13 C14 . 1.381(3) ?
C13 C16 . 1.491(3) ?
C14 C15 . 1.378(3) ?
C16 F4B . 1.208(8) ?
C16 F5A . 1.276(4) ?
C16 F5B . 1.290(6) ?
C16 F6A . 1.328(4) ?
C16 F4A . 1.373(4) ?
C16 F6B . 1.392(7) ?
C17 C18 . 1.370(3) ?
C17 N3 . 1.374(2) ?
C17 C20 . 1.524(2) ?
C18 C19 . 1.402(3) ?
C19 N4 . 1.324(2) ?
C19 C24 . 1.516(3) ?
C20 C23 . 1.528(3) ?
C20 C21 . 1.529(3) ?
C20 C22 . 1.534(3) ?
C24 C27 . 1.518(3) ?
C24 C25 . 1.527(3) ?
C24 C26 . 1.528(3) ?
C28 C29 . 1.365(3) ?
C28 N5 . 1.375(2) ?
C28 C31 . 1.514(3) ?
C29 C30 . 1.403(3) ?
C30 N6 . 1.318(2) ?
C30 C35 . 1.515(3) ?
C31 C34 . 1.529(3) ?
C31 C32 . 1.530(3) ?
C31 C33 . 1.535(3) ?
C35 C37 . 1.498(3) ?
C35 C38 . 1.520(3) ?
C35 C36 . 1.529(3) ?
C39 N7 . 1.273(2) ?
C39 N8 . 1.368(2) ?
C39 C40 . 1.542(2) ?
N3 N4 . 1.367(2) ?
N5 N6 . 1.364(2) ?
C40 N9 . 1.445(2) ?
C40 N11 . 1.463(2) ?
C41 C46 . 1.385(3) ?
C41 C42 . 1.390(3) ?
C41 N7 . 1.410(2) ?
C42 C43 . 1.381(3) ?
C43 C44 . 1.379(4) ?
C44 C45 . 1.377(3) ?
C44 C47 . 1.503(3) ?
C45 C46 . 1.384(3) ?
C47 F9A . 1.274(6) ?
C47 F8A . 1.281(5) ?
C47 F7A . 1.308(3) ?
C47 F9B . 1.432(11) ?
C47 F7B . 1.446(11) ?
C47 F8B . 1.478(9) ?
C48 C49 . 1.386(3) ?
C48 C53 . 1.387(2) ?
C48 N8 . 1.395(2) ?
C49 C50 . 1.379(3) ?
C50 C51 . 1.382(3) ?
C51 C52 . 1.382(3) ?
C51 C54 . 1.484(3) ?
C52 C53 . 1.379(3) ?
C54 F10A . 1.210(9) ?
C54 F12A . 1.272(12) ?
C54 F11B . 1.287(5) ?
C54 F12B . 1.344(8) ?
C54 F10B . 1.420(7) ?
C54 F11A . 1.467(8) ?
C55 C56 . 1.370(2) ?
C55 N9 . 1.372(2) ?
C55 C58 . 1.517(2) ?
C56 C57 . 1.399(2) ?
C57 N10 . 1.320(2) ?
C57 C62 . 1.515(2) ?
C58 C60 . 1.532(3) ?
C58 C61 . 1.535(3) ?
C58 C59 . 1.538(3) ?
C62 C64 . 1.520(3) ?
C62 C63 . 1.526(3) ?
C62 C65 . 1.527(3) ?
C66 N11 . 1.370(2) ?
C66 C67 . 1.377(3) ?
C66 C69 . 1.523(3) ?
C67 C68 . 1.400(3) ?
C68 N12 . 1.325(2) ?
C68 C73 . 1.516(2) ?
C69 C70 . 1.526(3) ?
C69 C72 . 1.527(3) ?
C69 C71 . 1.532(3) ?
C73 C75 . 1.525(3) ?
C73 C74 . 1.525(3) ?
C73 C76 . 1.527(3) ?
N9 N10 . 1.3618(19) ?
N11 N12 . 1.3659(19) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 N2 . . 122.60(16) ?
N1 C1 C2 . . 123.54(15) ?
N2 C1 C2 . . 113.85(15) ?
N5 C2 N3 . . 111.94(14) ?
N5 C2 C1 . . 106.86(13) ?
N3 C2 C1 . . 112.07(13) ?
C8 C3 C4 . . 119.20(17) ?
C8 C3 N1 . . 120.53(17) ?
C4 C3 N1 . . 119.93(17) ?
C5 C4 C3 . . 120.34(19) ?
C4 C5 C6 . . 120.00(19) ?
C7 C6 C5 . . 119.87(18) ?
C7 C6 C9 . . 118.5(2) ?
C5 C6 C9 . . 121.6(2) ?
C6 C7 C8 . . 120.3(2) ?
C7 C8 C3 . . 120.27(18) ?
F3 C9 F1 . . 106.0(2) ?
F3 C9 F2 . . 106.0(2) ?
F1 C9 F2 . . 105.2(2) ?
F3 C9 C6 . . 112.82(19) ?
F1 C9 C6 . . 114.1(2) ?
F2 C9 C6 . . 112.03(19) ?
C11 C10 C15 . . 119.16(17) ?
C11 C10 N2 . . 122.91(16) ?
C15 C10 N2 . . 117.92(17) ?
C12 C11 C10 . . 119.75(18) ?
C11 C12 C13 . . 120.9(2) ?
C12 C13 C14 . . 119.40(18) ?
C12 C13 C16 . . 119.8(2) ?
C14 C13 C16 . . 120.8(2) ?
C15 C14 C13 . . 120.14(19) ?
C14 C15 C10 . . 120.61(19) ?
F4B C16 F5B . . 120.4(7) ?
F5A C16 F6A . . 105.7(3) ?
F5A C16 F4A . . 104.2(3) ?
F6A C16 F4A . . 102.1(3) ?
F4B C16 F6B . . 108.7(7) ?
F5B C16 F6B . . 97.0(6) ?
F4B C16 C13 . . 114.8(4) ?
F5A C16 C13 . . 116.9(3) ?
F5B C16 C13 . . 108.9(3) ?
F6A C16 C13 . . 114.6(2) ?
F4A C16 C13 . . 111.8(2) ?
F6B C16 C13 . . 104.4(3) ?
C18 C17 N3 . . 105.07(15) ?
C18 C17 C20 . . 128.61(16) ?
N3 C17 C20 . . 126.32(16) ?
C17 C18 C19 . . 107.10(16) ?
N4 C19 C18 . . 110.54(16) ?
N4 C19 C24 . . 118.82(16) ?
C18 C19 C24 . . 130.64(17) ?
C17 C20 C23 . . 110.68(16) ?
C17 C20 C21 . . 108.37(16) ?
C23 C20 C21 . . 107.84(17) ?
C17 C20 C22 . . 111.94(16) ?
C23 C20 C22 . . 110.49(18) ?
C21 C20 C22 . . 107.35(18) ?
C19 C24 C27 . . 110.53(17) ?
C19 C24 C25 . . 108.95(16) ?
C27 C24 C25 . . 109.3(2) ?
C19 C24 C26 . . 108.84(17) ?
C27 C24 C26 . . 111.2(2) ?
C25 C24 C26 . . 107.9(2) ?
C29 C28 N5 . . 104.88(15) ?
C29 C28 C31 . . 128.96(16) ?
N5 C28 C31 . . 126.16(15) ?
C28 C29 C30 . . 106.98(16) ?
N6 C30 C29 . . 110.94(16) ?
N6 C30 C35 . . 119.17(17) ?
C29 C30 C35 . . 129.89(17) ?
C28 C31 C34 . . 110.23(15) ?
C28 C31 C32 . . 111.54(15) ?
C34 C31 C32 . . 111.59(17) ?
C28 C31 C33 . . 108.43(16) ?
C34 C31 C33 . . 107.93(16) ?
C32 C31 C33 . . 106.95(17) ?
C37 C35 C30 . . 109.00(19) ?
C37 C35 C38 . . 112.4(3) ?
C30 C35 C38 . . 108.28(17) ?
C37 C35 C36 . . 109.2(2) ?
C30 C35 C36 . . 109.59(18) ?
C38 C35 C36 . . 108.3(2) ?
N7 C39 N8 . . 122.86(15) ?
N7 C39 C40 . . 123.90(14) ?
N8 C39 C40 . . 113.10(14) ?
C1 N1 C3 . . 122.08(15) ?
C1 N2 C10 . . 125.07(15) ?
N4 N3 C17 . . 111.88(14) ?
N4 N3 C2 . . 116.04(13) ?
C17 N3 C2 . . 130.48(14) ?
C19 N4 N3 . . 105.38(14) ?
N6 N5 C28 . . 112.18(14) ?
N6 N5 C2 . . 115.01(13) ?
C28 N5 C2 . . 132.57(14) ?
C30 N6 N5 . . 105.02(14) ?
N9 C40 N11 . . 111.07(13) ?
N9 C40 C39 . . 108.01(13) ?
N11 C40 C39 . . 111.65(13) ?
C46 C41 C42 . . 119.05(17) ?
C46 C41 N7 . . 120.69(17) ?
C42 C41 N7 . . 119.90(17) ?
C43 C42 C41 . . 120.2(2) ?
C44 C43 C42 . . 120.5(2) ?
C45 C44 C43 . . 119.64(19) ?
C45 C44 C47 . . 119.2(2) ?
C43 C44 C47 . . 121.1(2) ?
C44 C45 C46 . . 120.3(2) ?
C45 C46 C41 . . 120.4(2) ?
F9A C47 F8A . . 105.2(4) ?
F9A C47 F7A . . 105.0(4) ?
F8A C47 F7A . . 104.7(3) ?
F9B C47 F7B . . 141.7(7) ?
F9B C47 F8B . . 92.7(6) ?
F7B C47 F8B . . 78.7(7) ?
F9A C47 C44 . . 113.6(3) ?
F8A C47 C44 . . 114.2(3) ?
F7A C47 C44 . . 113.1(2) ?
F9B C47 C44 . . 111.4(6) ?
F7B C47 C44 . . 106.9(6) ?
F8B C47 C44 . . 102.4(4) ?
C49 C48 C53 . . 119.42(17) ?
C49 C48 N8 . . 122.60(16) ?
C53 C48 N8 . . 117.86(16) ?
C50 C49 C48 . . 119.74(18) ?
C49 C50 C51 . . 120.8(2) ?
C52 C51 C50 . . 119.52(18) ?
C52 C51 C54 . . 121.2(2) ?
C50 C51 C54 . . 119.3(2) ?
C53 C52 C51 . . 119.95(18) ?
C52 C53 C48 . . 120.57(18) ?
F10A C54 F12A . . 117.6(10) ?
F11B C54 F12B . . 121.0(7) ?
F11B C54 F10B . . 101.5(5) ?
F12B C54 F10B . . 94.4(7) ?
F10A C54 F11A . . 105.7(6) ?
F12A C54 F11A . . 80.8(12) ?
F10A C54 C51 . . 119.4(5) ?
F12A C54 C51 . . 117.3(9) ?
F11B C54 C51 . . 115.7(3) ?
F12B C54 C51 . . 111.6(5) ?
F10B C54 C51 . . 108.7(4) ?
F11A C54 C51 . . 106.3(4) ?
C56 C55 N9 . . 104.70(14) ?
C56 C55 C58 . . 128.77(15) ?
N9 C55 C58 . . 126.53(15) ?
C55 C56 C57 . . 107.20(15) ?
N10 C57 C56 . . 110.58(15) ?
N10 C57 C62 . . 118.85(15) ?
C56 C57 C62 . . 130.53(16) ?
C55 C58 C60 . . 111.16(15) ?
C55 C58 C61 . . 108.13(15) ?
C60 C58 C61 . . 107.40(16) ?
C55 C58 C59 . . 110.90(15) ?
C60 C58 C59 . . 111.41(16) ?
C61 C58 C59 . . 107.66(16) ?
C57 C62 C64 . . 109.38(15) ?
C57 C62 C63 . . 108.37(15) ?
C64 C62 C63 . . 110.32(19) ?
C57 C62 C65 . . 110.68(16) ?
C64 C62 C65 . . 109.65(18) ?
C63 C62 C65 . . 108.43(17) ?
N11 C66 C67 . . 104.74(15) ?
N11 C66 C69 . . 126.65(15) ?
C67 C66 C69 . . 128.60(16) ?
C66 C67 C68 . . 107.02(15) ?
N12 C68 C67 . . 110.75(15) ?
N12 C68 C73 . . 118.90(15) ?
C67 C68 C73 . . 130.32(16) ?
C66 C69 C70 . . 111.75(16) ?
C66 C69 C72 . . 108.23(16) ?
C70 C69 C72 . . 107.72(18) ?
C66 C69 C71 . . 111.30(16) ?
C70 C69 C71 . . 110.0(2) ?
C72 C69 C71 . . 107.69(18) ?
C68 C73 C75 . . 108.53(15) ?
C68 C73 C74 . . 110.40(16) ?
C75 C73 C74 . . 109.37(18) ?
C68 C73 C76 . . 109.31(15) ?
C75 C73 C76 . . 109.95(18) ?
C74 C73 C76 . . 109.26(17) ?
C39 N7 C41 . . 121.10(14) ?
C39 N8 C48 . . 127.98(15) ?
N10 N9 C55 . . 112.19(13) ?
N10 N9 C40 . . 115.18(12) ?
C55 N9 C40 . . 132.52(14) ?
C57 N10 N9 . . 105.32(13) ?
N12 N11 C66 . . 112.42(13) ?
N12 N11 C40 . . 115.89(13) ?
C66 N11 C40 . . 130.98(14) ?
C68 N12 N11 . . 105.01(13) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C1 C2 N5 . . . . 83.5(2) ?
N2 C1 C2 N5 . . . . -97.96(17) ?
N1 C1 C2 N3 . . . . -153.59(17) ?
N2 C1 C2 N3 . . . . 25.0(2) ?
C8 C3 C4 C5 . . . . 0.6(3) ?
N1 C3 C4 C5 . . . . -172.67(17) ?
C3 C4 C5 C6 . . . . -0.5(3) ?
C4 C5 C6 C7 . . . . -0.2(3) ?
C4 C5 C6 C9 . . . . -178.6(2) ?
C5 C6 C7 C8 . . . . 0.8(3) ?
C9 C6 C7 C8 . . . . 179.3(2) ?
C6 C7 C8 C3 . . . . -0.7(3) ?
C4 C3 C8 C7 . . . . 0.0(3) ?
N1 C3 C8 C7 . . . . 173.22(18) ?
C7 C6 C9 F3 . . . . 56.1(3) ?
C5 C6 C9 F3 . . . . -125.4(3) ?
C7 C6 C9 F1 . . . . 177.2(2) ?
C5 C6 C9 F1 . . . . -4.4(3) ?
C7 C6 C9 F2 . . . . -63.4(3) ?
C5 C6 C9 F2 . . . . 115.1(3) ?
C15 C10 C11 C12 . . . . 1.5(3) ?
N2 C10 C11 C12 . . . . -179.84(19) ?
C10 C11 C12 C13 . . . . -0.8(3) ?
C11 C12 C13 C14 . . . . -0.6(3) ?
C11 C12 C13 C16 . . . . 178.5(2) ?
C12 C13 C14 C15 . . . . 1.3(3) ?
C16 C13 C14 C15 . . . . -177.7(2) ?
C13 C14 C15 C10 . . . . -0.6(3) ?
C11 C10 C15 C14 . . . . -0.8(3) ?
N2 C10 C15 C14 . . . . -179.51(18) ?
C12 C13 C16 F4B . . . . -15.5(9) ?
C14 C13 C16 F4B . . . . 163.5(8) ?
C12 C13 C16 F5A . . . . 155.6(4) ?
C14 C13 C16 F5A . . . . -25.4(5) ?
C12 C13 C16 F5B . . . . -153.9(6) ?
C14 C13 C16 F5B . . . . 25.1(6) ?
C12 C13 C16 F6A . . . . 31.1(4) ?
C14 C13 C16 F6A . . . . -149.8(3) ?
C12 C13 C16 F4A . . . . -84.4(3) ?
C14 C13 C16 F4A . . . . 94.6(3) ?
C12 C13 C16 F6B . . . . 103.3(5) ?
C14 C13 C16 F6B . . . . -77.6(5) ?
N3 C17 C18 C19 . . . . 1.2(2) ?
C20 C17 C18 C19 . . . . -178.71(18) ?
C17 C18 C19 N4 . . . . -0.1(2) ?
C17 C18 C19 C24 . . . . -179.59(18) ?
C18 C17 C20 C23 . . . . 113.7(2) ?
N3 C17 C20 C23 . . . . -66.2(2) ?
C18 C17 C20 C21 . . . . -4.4(3) ?
N3 C17 C20 C21 . . . . 175.71(18) ?
C18 C17 C20 C22 . . . . -122.6(2) ?
N3 C17 C20 C22 . . . . 57.5(3) ?
N4 C19 C24 C27 . . . . 175.7(2) ?
C18 C19 C24 C27 . . . . -4.8(3) ?
N4 C19 C24 C25 . . . . 55.6(2) ?
C18 C19 C24 C25 . . . . -124.9(2) ?
N4 C19 C24 C26 . . . . -61.8(2) ?
C18 C19 C24 C26 . . . . 117.6(2) ?
N5 C28 C29 C30 . . . . 0.7(2) ?
C31 C28 C29 C30 . . . . -178.85(18) ?
C28 C29 C30 N6 . . . . -0.7(2) ?
C28 C29 C30 C35 . . . . 178.41(19) ?
C29 C28 C31 C34 . . . . 116.5(2) ?
N5 C28 C31 C34 . . . . -62.9(2) ?
C29 C28 C31 C32 . . . . -119.0(2) ?
N5 C28 C31 C32 . . . . 61.6(2) ?
C29 C28 C31 C33 . . . . -1.5(3) ?
N5 C28 C31 C33 . . . . 179.12(18) ?
N6 C30 C35 C37 . . . . -67.2(3) ?
C29 C30 C35 C37 . . . . 113.7(3) ?
N6 C30 C35 C38 . . . . 55.4(3) ?
C29 C30 C35 C38 . . . . -123.7(3) ?
N6 C30 C35 C36 . . . . 173.37(19) ?
C29 C30 C35 C36 . . . . -5.7(3) ?
N2 C1 N1 C3 . . . . 176.71(17) ?
C2 C1 N1 C3 . . . . -4.8(3) ?
C8 C3 N1 C1 . . . . 96.4(2) ?
C4 C3 N1 C1 . . . . -90.4(2) ?
N1 C1 N2 C10 . . . . -15.6(3) ?
C2 C1 N2 C10 . . . . 165.83(16) ?
C11 C10 N2 C1 . . . . 37.9(3) ?
C15 C10 N2 C1 . . . . -143.46(18) ?
C18 C17 N3 N4 . . . . -1.94(19) ?
C20 C17 N3 N4 . . . . 177.97(16) ?
C18 C17 N3 C2 . . . . -166.69(17) ?
C20 C17 N3 C2 . . . . 13.2(3) ?
N5 C2 N3 N4 . . . . 35.30(19) ?
C1 C2 N3 N4 . . . . -84.75(17) ?
N5 C2 N3 C17 . . . . -160.47(16) ?
C1 C2 N3 C17 . . . . 79.5(2) ?
C18 C19 N4 N3 . . . . -1.06(19) ?
C24 C19 N4 N3 . . . . 178.50(15) ?
C17 N3 N4 C19 . . . . 1.89(19) ?
C2 N3 N4 C19 . . . . 169.02(14) ?
C29 C28 N5 N6 . . . . -0.4(2) ?
C31 C28 N5 N6 . . . . 179.10(16) ?
C29 C28 N5 C2 . . . . -174.31(17) ?
C31 C28 N5 C2 . . . . 5.2(3) ?
N3 C2 N5 N6 . . . . -87.81(17) ?
C1 C2 N5 N6 . . . . 35.24(19) ?
N3 C2 N5 C28 . . . . 86.0(2) ?
C1 C2 N5 C28 . . . . -151.00(18) ?
C29 C30 N6 N5 . . . . 0.4(2) ?
C35 C30 N6 N5 . . . . -178.79(16) ?
C28 N5 N6 C30 . . . . -0.01(19) ?
C2 N5 N6 C30 . . . . 175.03(14) ?
N7 C39 C40 N9 . . . . -87.25(19) ?
N8 C39 C40 N9 . . . . 96.92(16) ?
N7 C39 C40 N11 . . . . 150.35(16) ?
N8 C39 C40 N11 . . . . -25.47(19) ?
C46 C41 C42 C43 . . . . -0.3(3) ?
N7 C41 C42 C43 . . . . -173.40(18) ?
C41 C42 C43 C44 . . . . 0.4(3) ?
C42 C43 C44 C45 . . . . -0.4(3) ?
C42 C43 C44 C47 . . . . 176.2(2) ?
C43 C44 C45 C46 . . . . 0.2(3) ?
C47 C44 C45 C46 . . . . -176.4(2) ?
C44 C45 C46 C41 . . . . 0.0(3) ?
C42 C41 C46 C45 . . . . 0.0(3) ?
N7 C41 C46 C45 . . . . 173.12(17) ?
C45 C44 C47 F9A . . . . -34.2(5) ?
C43 C44 C47 F9A . . . . 149.3(5) ?
C45 C44 C47 F8A . . . . -154.9(4) ?
C43 C44 C47 F8A . . . . 28.5(5) ?
C45 C44 C47 F7A . . . . 85.4(3) ?
C43 C44 C47 F7A . . . . -91.2(3) ?
C45 C44 C47 F9B . . . . -7.8(6) ?
C43 C44 C47 F9B . . . . 175.7(5) ?
C45 C44 C47 F7B . . . . 172.5(6) ?
C43 C44 C47 F7B . . . . -4.1(7) ?
C45 C44 C47 F8B . . . . -105.7(5) ?
C43 C44 C47 F8B . . . . 77.7(5) ?
C53 C48 C49 C50 . . . . 0.6(3) ?
N8 C48 C49 C50 . . . . -175.4(2) ?
C48 C49 C50 C51 . . . . -0.2(4) ?
C49 C50 C51 C52 . . . . -0.2(4) ?
C49 C50 C51 C54 . . . . -179.6(2) ?
C50 C51 C52 C53 . . . . 0.1(3) ?
C54 C51 C52 C53 . . . . 179.6(2) ?
C51 C52 C53 C48 . . . . 0.3(3) ?
C49 C48 C53 C52 . . . . -0.7(3) ?
N8 C48 C53 C52 . . . . 175.49(18) ?
C52 C51 C54 F10A . . . . 155.7(12) ?
C50 C51 C54 F10A . . . . -24.9(12) ?
C52 C51 C54 F12A . . . . 2.8(10) ?
C50 C51 C54 F12A . . . . -177.8(10) ?
C52 C51 C54 F11B . . . . -126.4(8) ?
C50 C51 C54 F11B . . . . 53.1(9) ?
C52 C51 C54 F12B . . . . 17.4(6) ?
C50 C51 C54 F12B . . . . -163.1(6) ?
C52 C51 C54 F10B . . . . 120.3(5) ?
C50 C51 C54 F10B . . . . -60.3(5) ?
C52 C51 C54 F11A . . . . -85.2(7) ?
C50 C51 C54 F11A . . . . 94.3(7) ?
N9 C55 C56 C57 . . . . -0.35(18) ?
C58 C55 C56 C57 . . . . -179.93(16) ?
C55 C56 C57 N10 . . . . -0.1(2) ?
C55 C56 C57 C62 . . . . 177.42(17) ?
C56 C55 C58 C60 . . . . -117.7(2) ?
N9 C55 C58 C60 . . . . 62.8(2) ?
C56 C55 C58 C61 . . . . -0.1(3) ?
N9 C55 C58 C61 . . . . -179.59(17) ?
C56 C55 C58 C59 . . . . 117.7(2) ?
N9 C55 C58 C59 . . . . -61.8(2) ?
N10 C57 C62 C64 . . . . -53.2(2) ?
C56 C57 C62 C64 . . . . 129.4(2) ?
N10 C57 C62 C63 . . . . 67.2(2) ?
C56 C57 C62 C63 . . . . -110.2(2) ?
N10 C57 C62 C65 . . . . -174.06(16) ?
C56 C57 C62 C65 . . . . 8.5(3) ?
N11 C66 C67 C68 . . . . -1.06(18) ?
C69 C66 C67 C68 . . . . 179.11(17) ?
C66 C67 C68 N12 . . . . -0.3(2) ?
C66 C67 C68 C73 . . . . 177.89(17) ?
N11 C66 C69 C70 . . . . 56.8(2) ?
C67 C66 C69 C70 . . . . -123.4(2) ?
N11 C66 C69 C72 . . . . 175.30(18) ?
C67 C66 C69 C72 . . . . -4.9(3) ?
N11 C66 C69 C71 . . . . -66.6(2) ?
C67 C66 C69 C71 . . . . 113.2(2) ?
N12 C68 C73 C75 . . . . 66.0(2) ?
C67 C68 C73 C75 . . . . -112.0(2) ?
N12 C68 C73 C74 . . . . -174.15(17) ?
C67 C68 C73 C74 . . . . 7.8(3) ?
N12 C68 C73 C76 . . . . -53.9(2) ?
C67 C68 C73 C76 . . . . 128.1(2) ?
N8 C39 N7 C41 . . . . -176.42(16) ?
C40 C39 N7 C41 . . . . 8.1(3) ?
C46 C41 N7 C39 . . . . 74.7(2) ?
C42 C41 N7 C39 . . . . -112.3(2) ?
N7 C39 N8 C48 . . . . 1.6(3) ?
C40 C39 N8 C48 . . . . 177.47(15) ?
C49 C48 N8 C39 . . . . -32.3(3) ?
C53 C48 N8 C39 . . . . 151.67(18) ?
C56 C55 N9 N10 . . . . 0.73(18) ?
C58 C55 N9 N10 . . . . -179.67(15) ?
C56 C55 N9 C40 . . . . 176.63(16) ?
C58 C55 N9 C40 . . . . -3.8(3) ?
N11 C40 N9 N10 . . . . 98.06(15) ?
C39 C40 N9 N10 . . . . -24.69(18) ?
N11 C40 N9 C55 . . . . -77.7(2) ?
C39 C40 N9 C55 . . . . 159.51(16) ?
C56 C57 N10 N9 . . . . 0.58(18) ?
C62 C57 N10 N9 . . . . -177.31(14) ?
C55 N9 N10 C57 . . . . -0.83(17) ?
C40 N9 N10 C57 . . . . -177.48(13) ?
C67 C66 N11 N12 . . . . 2.06(18) ?
C69 C66 N11 N12 . . . . -178.11(16) ?
C67 C66 N11 C40 . . . . 171.89(15) ?
C69 C66 N11 C40 . . . . -8.3(3) ?
N9 C40 N11 N12 . . . . -32.66(18) ?
C39 C40 N11 N12 . . . . 87.97(16) ?
N9 C40 N11 C66 . . . . 157.80(15) ?
C39 C40 N11 C66 . . . . -81.6(2) ?
C67 C68 N12 N11 . . . . 1.46(18) ?
C73 C68 N12 N11 . . . . -176.92(14) ?
C66 N11 N12 C68 . . . . -2.22(18) ?
C40 N11 N12 C68 . . . . -173.70(13) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C11 H11 N1 . 0.950000 2.380000 2.874(2) 112.200000 ?
N2 H2N N4 . 0.889(12) 2.236(16) 2.968(2) 139.5(18) ?
C46 H46 N10 . 0.950000 2.660000 3.359(2) 131.000000 ?
C49 H49 N7 . 0.950000 2.410000 2.934(2) 114.300000 ?
N8 H8N N12 . 0.897(15) 2.266(19) 2.989(2) 137.4(18) ?

####################################################################### 
# 
# 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_03642_hex
_database_code_depnum_ccdc_archive 'CCDC 2240439'
loop_
_audit_author_name
_audit_author_address
'Josefina Perles Hernaez'
;Universidad Autonoma de Madrid
Spain
;
_audit_update_record             
;
2023-02-07 deposited with the CCDC.	2023-03-29 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            LUISFER71_150K
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H57 F6 N6 Zn'
_chemical_formula_iupac          ?
_chemical_formula_weight         825.30

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4556(5)
_cell_length_b                   14.8272(8)
_cell_length_c                   15.0122(8)
_cell_angle_alpha                73.194(3)
_cell_angle_beta                 76.162(3)
_cell_angle_gamma                81.890(3)
_cell_volume                     2156.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9908
_cell_measurement_theta_min      2.8585
_cell_measurement_theta_max      24.6866
_cell_measurement_temperature    150.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.034
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             870

_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150.(2)

_diffrn_source                   'sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            46443
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18

_refine_special_details          
;
;

_reflns_number_total             7884
_reflns_number_gt                6623
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1084
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.107
_refine_ls_number_reflns         7884
_refine_ls_number_parameters     597
_refine_ls_number_restraints     581
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0520P)²+1.4609P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.380
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
F F 0.0171 0.0103 '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'

_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1328)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.7601(2) 0.27499(16) 0.26522(17) 0.0230(5) Uani d . . . 1.000000 . .
C C2 0.7657(2) 0.20917(16) 0.20266(16) 0.0220(5) Uani d . . . 1.000000 . .
H H2 0.858627 0.204245 0.166025 0.026000 Uiso calc U . R 1.000000 . .
C C3 0.6513(2) 0.30261(16) 0.41546(16) 0.0224(5) Uani d . . . 1.000000 . .
C C4 0.5369(2) 0.34899(16) 0.45578(16) 0.0237(5) Uani d . . . 1.000000 . .
H H4 0.461048 0.359201 0.428617 0.028000 Uiso calc U . R 1.000000 . .
C C5 0.5318(2) 0.38036(17) 0.53456(17) 0.0253(5) Uani d . . . 1.000000 . .
H H5 0.452989 0.412282 0.560972 0.030000 Uiso calc U . R 1.000000 . .
C C6 0.6414(2) 0.36551(17) 0.57544(17) 0.0268(5) Uani d . . . 1.000000 . .
C C7 0.7554(2) 0.31790(18) 0.53714(18) 0.0299(5) Uani d . . . 1.000000 . .
H H7 0.830419 0.306950 0.565212 0.036000 Uiso calc U . R 1.000000 . .
C C8 0.7603(2) 0.28639(17) 0.45861(17) 0.0269(5) Uani d . . . 1.000000 . .
H H8 0.838652 0.253216 0.433326 0.032000 Uiso calc U . R 1.000000 . .
C C9 0.6350(3) 0.3956(2) 0.6625(2) 0.0405(7) Uani d . . D 1.000000 . .
C C10 0.8637(2) 0.40643(17) 0.26597(17) 0.0268(5) Uani d . . . 1.000000 . .
C C11 0.7656(2) 0.48035(18) 0.25520(18) 0.0299(5) Uani d . . . 1.000000 . .
H H11 0.693986 0.475572 0.228475 0.036000 Uiso calc U . R 1.000000 . .
C C12 0.7713(3) 0.56010(19) 0.28271(19) 0.0349(6) Uani d . . . 1.000000 . .
H H12 0.703942 0.610154 0.274558 0.042000 Uiso calc U . R 1.000000 . .
C C13 0.8746(3) 0.5678(2) 0.3223(2) 0.0389(7) Uani d . . . 1.000000 . .
C C14 0.9753(3) 0.4959(2) 0.3310(2) 0.0422(7) Uani d . . . 1.000000 . .
H H14 1.047115 0.501154 0.357376 0.051000 Uiso calc U . R 1.000000 . .
C C15 0.9708(2) 0.4168(2) 0.3014(2) 0.0354(6) Uani d . . . 1.000000 . .
H H15 1.041495 0.368865 0.305104 0.042000 Uiso calc U . R 1.000000 . .
C C16 0.8731(3) 0.6506(3) 0.3595(3) 0.0579(9) Uani d . . D 1.000000 . .
C C17 0.7097(2) 0.26898(18) 0.03720(17) 0.0288(5) Uani d . . . 1.000000 . .
C C18 0.5963(2) 0.31329(19) 0.00872(18) 0.0331(6) Uani d . . . 1.000000 . .
H H18 0.584542 0.335815 -0.055034 0.040000 Uiso calc U . R 1.000000 . .
C C19 0.5013(2) 0.31940(17) 0.09005(18) 0.0282(5) Uani d . . . 1.000000 . .
C C20 0.8419(3) 0.2453(2) -0.02313(19) 0.0379(6) Uani d . . . 1.000000 . .
C C21 0.8747(3) 0.1385(2) 0.0026(2) 0.0423(7) Uani d . . . 1.000000 . .
H H21A 0.963347 0.123970 -0.032676 0.063000 Uiso calc U . R 1.000000 . .
H H21B 0.809970 0.108009 -0.014220 0.063000 Uiso calc U . R 1.000000 . .
H H21C 0.871861 0.115097 0.071037 0.063000 Uiso calc U . R 1.000000 . .
C C22 0.9506(3) 0.3000(2) -0.0145(2) 0.0485(8) Uani d . . . 1.000000 . .
H H22A 1.033438 0.286525 -0.057109 0.073000 Uiso calc U . R 1.000000 . .
H H22B 0.962898 0.280473 0.051310 0.073000 Uiso calc U . R 1.000000 . .
H H22C 0.924711 0.367915 -0.032048 0.073000 Uiso calc U . R 1.000000 . .
C C23 0.8288(3) 0.2767(3) -0.1277(2) 0.0640(11) Uani d . . . 1.000000 . .
H H23A 0.912292 0.260250 -0.168045 0.096000 Uiso calc U . R 1.000000 . .
H H23B 0.807961 0.345187 -0.146397 0.096000 Uiso calc U . R 1.000000 . .
H H23C 0.757921 0.244577 -0.135250 0.096000 Uiso calc U . R 1.000000 . .
C C24 0.3592(2) 0.36127(19) 0.09868(19) 0.0346(6) Uani d . . . 1.000000 . .
C C25 0.3324(3) 0.4286(2) 0.1628(2) 0.0415(7) Uani d . . . 1.000000 . .
H H25A 0.242202 0.458266 0.165226 0.062000 Uiso calc U . R 1.000000 . .
H H25B 0.395379 0.477554 0.137153 0.062000 Uiso calc U . R 1.000000 . .
H H25C 0.342536 0.393019 0.227163 0.062000 Uiso calc U . R 1.000000 . .
C C26 0.2660(3) 0.2813(2) 0.1411(2) 0.0390(6) Uani d . . . 1.000000 . .
H H26A 0.174360 0.307990 0.143817 0.058000 Uiso calc U . R 1.000000 . .
H H26B 0.278112 0.247797 0.205530 0.058000 Uiso calc U . R 1.000000 . .
H H26C 0.286086 0.237180 0.101202 0.058000 Uiso calc U . R 1.000000 . .
C C27 0.3355(3) 0.4161(2) -0.0006(2) 0.0519(8) Uani d . . . 1.000000 . .
H H27A 0.243738 0.443125 0.004820 0.078000 Uiso calc U . R 1.000000 . .
H H27B 0.352296 0.373061 -0.041617 0.078000 Uiso calc U . R 1.000000 . .
H H27C 0.395235 0.466986 -0.028310 0.078000 Uiso calc U . R 1.000000 . .
C C28 0.8074(2) 0.03252(17) 0.28656(17) 0.0237(5) Uani d . . . 1.000000 . .
C C29 0.7209(2) -0.03740(17) 0.32452(17) 0.0267(5) Uani d . . . 1.000000 . .
H H29 0.743513 -0.102626 0.350062 0.032000 Uiso calc U . R 1.000000 . .
C C30 0.5943(2) 0.00463(16) 0.31875(16) 0.0221(5) Uani d . . . 1.000000 . .
C C31 0.9548(2) 0.02304(17) 0.28733(18) 0.0287(5) Uani d . . D 1.000000 . .
C C32A 1.0441(3) 0.0460(3) 0.1899(3) 0.0468(11) Uani d . P D 0.801(5) A 1
H H32A 1.136543 0.035376 0.196385 0.070000 Uiso calc U P R 0.801(5) A 1
H H32B 1.025696 0.112322 0.156878 0.070000 Uiso calc U P R 0.801(5) A 1
H H32C 1.028251 0.005254 0.153262 0.070000 Uiso calc U P R 0.801(5) A 1
C C33A 0.9798(3) 0.0875(3) 0.3451(3) 0.0424(10) Uani d . P D 0.801(5) A 1
H H33A 1.070556 0.073993 0.355175 0.064000 Uiso calc U P R 0.801(5) A 1
H H33B 0.917754 0.075645 0.406777 0.064000 Uiso calc U P R 0.801(5) A 1
H H33C 0.967042 0.153875 0.309889 0.064000 Uiso calc U P R 0.801(5) A 1
C C34A 0.9910(4) -0.0791(3) 0.3407(4) 0.0531(12) Uani d . P D 0.801(5) A 1
H H34A 1.083376 -0.085568 0.346566 0.080000 Uiso calc U P R 0.801(5) A 1
H H34B 0.978945 -0.122298 0.305235 0.080000 Uiso calc U P R 0.801(5) A 1
H H34C 0.933666 -0.094620 0.404199 0.080000 Uiso calc U P R 0.801(5) A 1
C C32B 1.0325(10) 0.1101(8) 0.2254(10) 0.031(3) Uani d . P D 0.199(5) A 2
H H32D 1.125472 0.097376 0.230397 0.046000 Uiso calc U P R 0.199(5) A 2
H H32E 0.994621 0.165781 0.248029 0.046000 Uiso calc U P R 0.199(5) A 2
H H32F 1.026368 0.121765 0.158825 0.046000 Uiso calc U P R 0.199(5) A 2
C C33B 1.0154(11) -0.0584(10) 0.2403(12) 0.044(4) Uani d . P D 0.199(5) A 2
H H33D 1.111537 -0.056156 0.221327 0.066000 Uiso calc U P R 0.199(5) A 2
H H33E 0.978882 -0.051121 0.184024 0.066000 Uiso calc U P R 0.199(5) A 2
H H33F 0.993798 -0.119287 0.285912 0.066000 Uiso calc U P R 0.199(5) A 2
C C34B 0.9652(15) 0.0014(13) 0.3869(9) 0.053(4) Uani d . P D 0.199(5) A 2
H H34D 1.055311 -0.024166 0.392958 0.080000 Uiso calc U P R 0.199(5) A 2
H H34E 0.902766 -0.045317 0.426111 0.080000 Uiso calc U P R 0.199(5) A 2
H H34F 0.944398 0.059261 0.408385 0.080000 Uiso calc U P R 0.199(5) A 2
C C35 0.4663(2) -0.04263(17) 0.34527(17) 0.0248(5) Uani d . . . 1.000000 . .
C C36 0.3943(3) -0.0437(2) 0.44706(18) 0.0361(6) Uani d . . . 1.000000 . .
H H36A 0.311165 -0.073642 0.462069 0.054000 Uiso calc U . R 1.000000 . .
H H36B 0.375562 0.021238 0.452801 0.054000 Uiso calc U . R 1.000000 . .
H H36C 0.450062 -0.079482 0.491500 0.054000 Uiso calc U . R 1.000000 . .
C C37 0.4981(3) -0.14376(19) 0.3380(2) 0.0366(6) Uani d . . . 1.000000 . .
H H37A 0.415779 -0.174074 0.350794 0.055000 Uiso calc U . R 1.000000 . .
H H37B 0.551034 -0.178674 0.384717 0.055000 Uiso calc U . R 1.000000 . .
H H37C 0.548102 -0.143791 0.273841 0.055000 Uiso calc U . R 1.000000 . .
C C38 0.3781(2) 0.00954(19) 0.27648(19) 0.0344(6) Uani d . . . 1.000000 . .
H H38A 0.297405 -0.023204 0.291414 0.052000 Uiso calc U . R 1.000000 . .
H H38B 0.425130 0.011243 0.211236 0.052000 Uiso calc U . R 1.000000 . .
H H38C 0.354942 0.074242 0.282402 0.052000 Uiso calc U . R 1.000000 . .
C C39 0.3123(2) 0.22253(19) 0.39462(18) 0.0314(6) Uani d . . . 1.000000 . .
H H39A 0.257159 0.187706 0.373797 0.047000 Uiso calc U . R 1.000000 . .
H H39B 0.273539 0.287556 0.389101 0.047000 Uiso calc U . R 1.000000 . .
H H39C 0.317187 0.191664 0.461047 0.047000 Uiso calc U . R 1.000000 . .
F F1A 0.5449(5) 0.4661(3) 0.6754(4) 0.0553(13) Uani d . P D 0.712(5) B 1
F F2A 0.7450(2) 0.4114(3) 0.6774(2) 0.0554(11) Uani d . P D 0.712(5) B 1
F F3A 0.5859(3) 0.32502(19) 0.74529(16) 0.0556(10) Uani d . P D 0.712(5) B 1
F F1B 0.5309(10) 0.4273(9) 0.7000(10) 0.062(3) Uani d . P D 0.288(5) B 2
F F2B 0.7103(7) 0.4840(6) 0.6225(6) 0.065(3) Uani d . P D 0.288(5) B 2
F F3B 0.7096(12) 0.3447(8) 0.7133(7) 0.095(4) Uani d . P D 0.288(5) B 2
F F4A 0.8421(7) 0.7352(3) 0.2888(5) 0.0896(19) Uani d . P D 0.689(12) C 1
F F5A 0.9795(7) 0.6694(6) 0.3673(6) 0.106(3) Uani d . P D 0.689(12) C 1
F F6A 0.7826(5) 0.6542(6) 0.4316(6) 0.098(3) Uani d . P D 0.689(12) C 1
F F4B 0.7849(10) 0.7131(9) 0.3519(15) 0.087(4) Uani d . P D 0.311(12) C 2
F F5B 0.9975(10) 0.6745(7) 0.3550(6) 0.031(2) Uani d . P D 0.311(12) C 2
F F6B 0.857(2) 0.6155(8) 0.4651(7) 0.115(5) Uani d . P D 0.311(12) C 2
N N1 0.65333(18) 0.26873(14) 0.33641(14) 0.0238(4) Uani d . . . 1.000000 . .
N N2 0.86095(19) 0.32603(14) 0.23533(15) 0.0269(4) Uani d . . . 1.000000 . .
N N3 0.68139(18) 0.24956(13) 0.13392(13) 0.0231(4) Uani d . . . 1.000000 . .
N N4 0.55367(18) 0.28116(13) 0.16667(14) 0.0234(4) Uani d . . . 1.000000 . .
N N5 0.73128(17) 0.11336(13) 0.25723(13) 0.0215(4) Uani d . . . 1.000000 . .
N N6 0.59989(17) 0.09731(13) 0.27970(13) 0.0213(4) Uani d . . . 1.000000 . .
Zn Zn1 0.49103(2) 0.22387(2) 0.31415(2) 0.02333(10) Uani d . . . 1.000000 . .
C C40 0.7093(4) 0.8369(4) 0.0808(3) 0.0923(15) Uani d . . . 1.000000 . .
H H40A 0.705705 0.770312 0.116706 0.138000 Uiso calc U . R 1.000000 . .
H H40B 0.732463 0.873110 0.119192 0.138000 Uiso calc U . R 1.000000 . .
H H40C 0.776283 0.842527 0.021720 0.138000 Uiso calc U . R 1.000000 . .
C C41 0.5755(4) 0.8754(3) 0.0573(3) 0.0684(10) Uani d . . . 1.000000 . .
H H41A 0.556867 0.842688 0.013346 0.082000 Uiso calc U . R 1.000000 . .
H H41B 0.506671 0.860940 0.116433 0.082000 Uiso calc U . R 1.000000 . .
C C42 0.5665(3) 0.9800(3) 0.0124(2) 0.0566(9) Uani d . . . 1.000000 . .
H H42A 0.636041 0.994300 -0.046371 0.068000 Uiso calc U . R 1.000000 . .
H H42B 0.584850 1.012512 0.056596 0.068000 Uiso calc U . R 1.000000 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N2 . 1.300(3) ?
C1 N1 . 1.341(3) ?
C1 C2 . 1.525(3) ?
C2 N3 . 1.459(3) ?
C2 N5 . 1.466(3) ?
C3 C4 . 1.391(3) ?
C3 C8 . 1.400(3) ?
C3 N1 . 1.411(3) ?
C4 C5 . 1.378(3) ?
C5 C6 . 1.387(3) ?
C6 C7 . 1.385(4) ?
C6 C9 . 1.482(4) ?
C7 C8 . 1.376(4) ?
C9 F1B . 1.199(10) ?
C9 F3B . 1.244(7) ?
C9 F2A . 1.288(4) ?
C9 F1A . 1.330(5) ?
C9 F3A . 1.414(4) ?
C9 F2B . 1.520(8) ?
C10 C11 . 1.392(4) ?
C10 C15 . 1.393(4) ?
C10 N2 . 1.402(3) ?
C11 C12 . 1.373(4) ?
C12 C13 . 1.384(4) ?
C13 C14 . 1.390(4) ?
C13 C16 . 1.485(4) ?
C14 C15 . 1.380(4) ?
C16 F4B . 1.213(8) ?
C16 F5A . 1.224(7) ?
C16 F6A . 1.265(5) ?
C16 F5B . 1.377(10) ?
C16 F4A . 1.444(6) ?
C16 F6B . 1.494(10) ?
C17 N3 . 1.362(3) ?
C17 C18 . 1.371(4) ?
C17 C20 . 1.518(3) ?
C18 C19 . 1.394(4) ?
C19 N4 . 1.334(3) ?
C19 C24 . 1.518(3) ?
C20 C21 . 1.526(4) ?
C20 C22 . 1.535(4) ?
C20 C23 . 1.536(4) ?
C24 C25 . 1.533(4) ?
C24 C26 . 1.534(4) ?
C24 C27 . 1.537(4) ?
C28 N5 . 1.363(3) ?
C28 C29 . 1.376(3) ?
C28 C31 . 1.530(3) ?
C29 C30 . 1.393(3) ?
C30 N6 . 1.333(3) ?
C30 C35 . 1.513(3) ?
C31 C34B . 1.463(12) ?
C31 C32A . 1.508(4) ?
C31 C34A . 1.536(4) ?
C31 C33A . 1.547(4) ?
C31 C33B . 1.556(11) ?
C31 C32B . 1.559(10) ?
C35 C38 . 1.519(3) ?
C35 C37 . 1.519(4) ?
C35 C36 . 1.530(3) ?
C39 Zn1 . 1.967(2) ?
N1 Zn1 . 2.0376(18) ?
N3 N4 . 1.374(3) ?
N4 Zn1 . 2.1043(19) ?
N5 N6 . 1.372(2) ?
N6 Zn1 . 2.1821(19) ?
C40 C41 . 1.518(5) ?
C41 C42 . 1.502(5) ?
C42 C42 2_675 1.521(6) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 C1 N1 . . 134.7(2) ?
N2 C1 C2 . . 111.2(2) ?
N1 C1 C2 . . 114.13(19) ?
N3 C2 N5 . . 110.57(17) ?
N3 C2 C1 . . 110.29(18) ?
N5 C2 C1 . . 113.19(18) ?
C4 C3 C8 . . 118.2(2) ?
C4 C3 N1 . . 120.1(2) ?
C8 C3 N1 . . 121.7(2) ?
C5 C4 C3 . . 120.9(2) ?
C4 C5 C6 . . 120.3(2) ?
C7 C6 C5 . . 119.5(2) ?
C7 C6 C9 . . 119.9(2) ?
C5 C6 C9 . . 120.5(2) ?
C8 C7 C6 . . 120.3(2) ?
C7 C8 C3 . . 120.8(2) ?
F1B C9 F3B . . 118.8(9) ?
F2A C9 F1A . . 109.5(4) ?
F2A C9 F3A . . 103.1(3) ?
F1A C9 F3A . . 99.0(3) ?
F1B C9 C6 . . 118.4(7) ?
F3B C9 C6 . . 112.6(4) ?
F2A C9 C6 . . 116.9(3) ?
F1A C9 C6 . . 115.1(3) ?
F3A C9 C6 . . 111.1(2) ?
F1B C9 F2B . . 100.5(7) ?
F3B C9 F2B . . 99.8(8) ?
C6 C9 F2B . . 101.8(3) ?
C11 C10 C15 . . 118.6(2) ?
C11 C10 N2 . . 121.2(2) ?
C15 C10 N2 . . 120.0(2) ?
C12 C11 C10 . . 120.8(2) ?
C11 C12 C13 . . 120.2(3) ?
C12 C13 C14 . . 119.7(3) ?
C12 C13 C16 . . 119.5(3) ?
C14 C13 C16 . . 120.7(3) ?
C15 C14 C13 . . 119.9(3) ?
C14 C15 C10 . . 120.7(3) ?
F5A C16 F6A . . 112.4(5) ?
F4B C16 F5B . . 118.2(8) ?
F5A C16 F4A . . 99.3(5) ?
F6A C16 F4A . . 103.0(4) ?
F4B C16 C13 . . 120.5(5) ?
F5A C16 C13 . . 116.7(4) ?
F6A C16 C13 . . 114.7(3) ?
F5B C16 C13 . . 113.3(6) ?
F4A C16 C13 . . 108.5(3) ?
F4B C16 F6B . . 101.7(8) ?
F5B C16 F6B . . 88.3(9) ?
C13 C16 F6B . . 107.7(5) ?
N3 C17 C18 . . 105.8(2) ?
N3 C17 C20 . . 125.2(2) ?
C18 C17 C20 . . 129.0(2) ?
C17 C18 C19 . . 107.8(2) ?
N4 C19 C18 . . 109.2(2) ?
N4 C19 C24 . . 121.4(2) ?
C18 C19 C24 . . 129.3(2) ?
C17 C20 C21 . . 109.8(2) ?
C17 C20 C22 . . 111.2(2) ?
C21 C20 C22 . . 112.9(2) ?
C17 C20 C23 . . 107.8(2) ?
C21 C20 C23 . . 107.5(3) ?
C22 C20 C23 . . 107.4(3) ?
C19 C24 C25 . . 109.8(2) ?
C19 C24 C26 . . 109.3(2) ?
C25 C24 C26 . . 109.9(2) ?
C19 C24 C27 . . 109.4(2) ?
C25 C24 C27 . . 109.4(2) ?
C26 C24 C27 . . 109.1(2) ?
N5 C28 C29 . . 105.26(19) ?
N5 C28 C31 . . 127.4(2) ?
C29 C28 C31 . . 127.0(2) ?
C28 C29 C30 . . 107.7(2) ?
N6 C30 C29 . . 109.6(2) ?
N6 C30 C35 . . 122.0(2) ?
C29 C30 C35 . . 128.3(2) ?
C34B C31 C28 . . 106.8(6) ?
C32A C31 C28 . . 114.4(2) ?
C32A C31 C34A . . 108.9(3) ?
C28 C31 C34A . . 108.0(2) ?
C32A C31 C33A . . 109.4(3) ?
C28 C31 C33A . . 109.0(2) ?
C34A C31 C33A . . 106.9(3) ?
C34B C31 C33B . . 113.2(9) ?
C28 C31 C33B . . 105.3(5) ?
C34B C31 C32B . . 111.1(8) ?
C28 C31 C32B . . 115.5(4) ?
C33B C31 C32B . . 105.0(8) ?
C30 C35 C38 . . 109.49(19) ?
C30 C35 C37 . . 108.48(19) ?
C38 C35 C37 . . 109.2(2) ?
C30 C35 C36 . . 111.1(2) ?
C38 C35 C36 . . 109.6(2) ?
C37 C35 C36 . . 109.0(2) ?
C1 N1 C3 . . 120.74(19) ?
C1 N1 Zn1 . . 115.70(15) ?
C3 N1 Zn1 . . 123.10(14) ?
C1 N2 C10 . . 122.0(2) ?
C17 N3 N4 . . 110.84(19) ?
C17 N3 C2 . . 130.67(19) ?
N4 N3 C2 . . 118.30(18) ?
C19 N4 N3 . . 106.34(19) ?
C19 N4 Zn1 . . 139.05(16) ?
N3 N4 Zn1 . . 111.87(14) ?
C28 N5 N6 . . 111.39(18) ?
C28 N5 C2 . . 131.81(18) ?
N6 N5 C2 . . 116.67(17) ?
C30 N6 N5 . . 105.93(18) ?
C30 N6 Zn1 . . 135.05(15) ?
N5 N6 Zn1 . . 106.52(13) ?
C39 Zn1 N1 . . 126.60(9) ?
C39 Zn1 N4 . . 129.87(9) ?
N1 Zn1 N4 . . 89.85(8) ?
C39 Zn1 N6 . . 122.65(9) ?
N1 Zn1 N6 . . 92.99(7) ?
N4 Zn1 N6 . . 81.86(7) ?
C42 C41 C40 . . 113.3(4) ?
C41 C42 C42 . 2_675 114.2(4) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N2 C1 C2 N3 . . . . -98.7(2) ?
N1 C1 C2 N3 . . . . 80.3(2) ?
N2 C1 C2 N5 . . . . 136.9(2) ?
N1 C1 C2 N5 . . . . -44.2(3) ?
C8 C3 C4 C5 . . . . 1.7(3) ?
N1 C3 C4 C5 . . . . 178.2(2) ?
C3 C4 C5 C6 . . . . -0.4(4) ?
C4 C5 C6 C7 . . . . -0.8(4) ?
C4 C5 C6 C9 . . . . -177.5(2) ?
C5 C6 C7 C8 . . . . 0.6(4) ?
C9 C6 C7 C8 . . . . 177.4(2) ?
C6 C7 C8 C3 . . . . 0.7(4) ?
C4 C3 C8 C7 . . . . -1.8(3) ?
N1 C3 C8 C7 . . . . -178.3(2) ?
C7 C6 C9 F1B . . . . -171.9(7) ?
C5 C6 C9 F1B . . . . 4.8(8) ?
C7 C6 C9 F3B . . . . -26.9(9) ?
C5 C6 C9 F3B . . . . 149.9(8) ?
C7 C6 C9 F2A . . . . 27.4(4) ?
C5 C6 C9 F2A . . . . -155.9(3) ?
C7 C6 C9 F1A . . . . 158.0(3) ?
C5 C6 C9 F1A . . . . -25.3(4) ?
C7 C6 C9 F3A . . . . -90.6(3) ?
C5 C6 C9 F3A . . . . 86.1(3) ?
C7 C6 C9 F2B . . . . 79.1(4) ?
C5 C6 C9 F2B . . . . -104.2(4) ?
C15 C10 C11 C12 . . . . -2.8(4) ?
N2 C10 C11 C12 . . . . -178.0(2) ?
C10 C11 C12 C13 . . . . -0.4(4) ?
C11 C12 C13 C14 . . . . 2.2(4) ?
C11 C12 C13 C16 . . . . -174.6(3) ?
C12 C13 C14 C15 . . . . -0.8(4) ?
C16 C13 C14 C15 . . . . 176.0(3) ?
C13 C14 C15 C10 . . . . -2.5(4) ?
C11 C10 C15 C14 . . . . 4.3(4) ?
N2 C10 C15 C14 . . . . 179.5(2) ?
C12 C13 C16 F4B . . . . -3.0(13) ?
C14 C13 C16 F4B . . . . -179.8(12) ?
C12 C13 C16 F5A . . . . -159.0(5) ?
C14 C13 C16 F5A . . . . 24.2(7) ?
C12 C13 C16 F6A . . . . 66.5(7) ?
C14 C13 C16 F6A . . . . -110.3(6) ?
C12 C13 C16 F5B . . . . -151.3(4) ?
C14 C13 C16 F5B . . . . 31.9(6) ?
C12 C13 C16 F4A . . . . -48.0(5) ?
C14 C13 C16 F4A . . . . 135.2(4) ?
C12 C13 C16 F6B . . . . 112.8(10) ?
C14 C13 C16 F6B . . . . -64.0(10) ?
N3 C17 C18 C19 . . . . -0.1(3) ?
C20 C17 C18 C19 . . . . -179.7(3) ?
C17 C18 C19 N4 . . . . 0.6(3) ?
C17 C18 C19 C24 . . . . -179.6(3) ?
N3 C17 C20 C21 . . . . 61.3(3) ?
C18 C17 C20 C21 . . . . -119.1(3) ?
N3 C17 C20 C22 . . . . -64.3(3) ?
C18 C17 C20 C22 . . . . 115.2(3) ?
N3 C17 C20 C23 . . . . 178.2(3) ?
C18 C17 C20 C23 . . . . -2.3(4) ?
N4 C19 C24 C25 . . . . 49.3(3) ?
C18 C19 C24 C25 . . . . -130.5(3) ?
N4 C19 C24 C26 . . . . -71.3(3) ?
C18 C19 C24 C26 . . . . 108.9(3) ?
N4 C19 C24 C27 . . . . 169.3(2) ?
C18 C19 C24 C27 . . . . -10.5(4) ?
N5 C28 C29 C30 . . . . -1.5(3) ?
C31 C28 C29 C30 . . . . 172.5(2) ?
C28 C29 C30 N6 . . . . -0.6(3) ?
C28 C29 C30 C35 . . . . 175.9(2) ?
N5 C28 C31 C34B . . . . 107.7(8) ?
C29 C28 C31 C34B . . . . -64.9(8) ?
N5 C28 C31 C32A . . . . -67.3(4) ?
C29 C28 C31 C32A . . . . 120.1(3) ?
N5 C28 C31 C34A . . . . 171.3(3) ?
C29 C28 C31 C34A . . . . -1.3(4) ?
N5 C28 C31 C33A . . . . 55.6(3) ?
C29 C28 C31 C33A . . . . -117.1(3) ?
N5 C28 C31 C33B . . . . -131.7(7) ?
C29 C28 C31 C33B . . . . 55.6(7) ?
N5 C28 C31 C32B . . . . -16.4(7) ?
C29 C28 C31 C32B . . . . 170.9(6) ?
N6 C30 C35 C38 . . . . 31.8(3) ?
C29 C30 C35 C38 . . . . -144.2(3) ?
N6 C30 C35 C37 . . . . 150.9(2) ?
C29 C30 C35 C37 . . . . -25.2(3) ?
N6 C30 C35 C36 . . . . -89.4(3) ?
C29 C30 C35 C36 . . . . 94.6(3) ?
N2 C1 N1 C3 . . . . -20.0(4) ?
C2 C1 N1 C3 . . . . 161.4(2) ?
N2 C1 N1 Zn1 . . . . 152.5(2) ?
C2 C1 N1 Zn1 . . . . -26.1(2) ?
C4 C3 N1 C1 . . . . 141.0(2) ?
C8 C3 N1 C1 . . . . -42.6(3) ?
C4 C3 N1 Zn1 . . . . -31.0(3) ?
C8 C3 N1 Zn1 . . . . 145.49(18) ?
N1 C1 N2 C10 . . . . -13.9(4) ?
C2 C1 N2 C10 . . . . 164.8(2) ?
C11 C10 N2 C1 . . . . -56.2(3) ?
C15 C10 N2 C1 . . . . 128.7(3) ?
C18 C17 N3 N4 . . . . -0.4(3) ?
C20 C17 N3 N4 . . . . 179.2(2) ?
C18 C17 N3 C2 . . . . -175.2(2) ?
C20 C17 N3 C2 . . . . 4.4(4) ?
N5 C2 N3 C17 . . . . -109.5(3) ?
C1 C2 N3 C17 . . . . 124.5(3) ?
N5 C2 N3 N4 . . . . 76.0(2) ?
C1 C2 N3 N4 . . . . -50.0(2) ?
C18 C19 N4 N3 . . . . -0.9(3) ?
C24 C19 N4 N3 . . . . 179.3(2) ?
C18 C19 N4 Zn1 . . . . -159.3(2) ?
C24 C19 N4 Zn1 . . . . 20.8(4) ?
C17 N3 N4 C19 . . . . 0.8(3) ?
C2 N3 N4 C19 . . . . 176.33(19) ?
C17 N3 N4 Zn1 . . . . 165.80(16) ?
C2 N3 N4 Zn1 . . . . -18.7(2) ?
C29 C28 N5 N6 . . . . 3.0(3) ?
C31 C28 N5 N6 . . . . -170.9(2) ?
C29 C28 N5 C2 . . . . -172.6(2) ?
C31 C28 N5 C2 . . . . 13.4(4) ?
N3 C2 N5 C28 . . . . 139.0(2) ?
C1 C2 N5 C28 . . . . -96.7(3) ?
N3 C2 N5 N6 . . . . -36.5(3) ?
C1 C2 N5 N6 . . . . 87.9(2) ?
C29 C30 N6 N5 . . . . 2.3(3) ?
C35 C30 N6 N5 . . . . -174.39(19) ?
C29 C30 N6 Zn1 . . . . -132.47(19) ?
C35 C30 N6 Zn1 . . . . 50.8(3) ?
C28 N5 N6 C30 . . . . -3.4(2) ?
C2 N5 N6 C30 . . . . 173.00(18) ?
C28 N5 N6 Zn1 . . . . 145.12(15) ?
C2 N5 N6 Zn1 . . . . -38.5(2) ?
C40 C41 C42 C42 . . . 2_675 179.6(4) ?

