#------------------------------------------------------------------------------
#$Date: 2023-03-30 02:18:15 +0300 (Thu, 30 Mar 2023) $
#$Revision: 282131 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/27/7712706.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7712706
loop_
_publ_author_name
'Navarro, Marta'
'Garcés Osado, Andrés'
'SÁNCHEZ-BARBA MERLO, LUIS FERNANDO'
'Gonzalez-Lizana, David'
'Lara, Agustin'
_publ_section_title
;
 Very Efficient Organo-Zinc Scorpionates for the CO2 Fixation into a
 Variety of Cyclic Carbonates: Synthesis, Coordination Ability and
 Catalytic Studies
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00510K
_journal_year                    2023
_chemical_formula_sum            'C38 H48 F6 N6'
_chemical_formula_weight         702.82
_chemical_name_common            LUISFER71_150K
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2023-02-07 deposited with the CCDC.	2023-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.1396(13)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.5588(6)
_cell_length_b                   13.0726(4)
_cell_length_c                   27.5796(8)
_cell_measurement_reflns_used    9122
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      26.3351
_cell_measurement_theta_min      2.6254
_cell_volume                     7728.2(4)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1328)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      150.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            98078
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.68
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.94
_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_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.394
_exptl_crystal_size_mid          0.387
_exptl_crystal_size_min          0.192
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.438
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1015
_refine_ls_number_reflns         14133
_refine_ls_number_restraints     938
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0873P)²+4.7728P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1551
_reflns_number_gt                11582
_reflns_number_total             14133
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00510k2.cif
_cod_data_source_block           03642
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7712706
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'
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 . .
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'
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_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_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) ?
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) ?
