#------------------------------------------------------------------------------
#$Date: 2024-05-31 04:19:30 +0300 (Fri, 31 May 2024) $
#$Revision: 292127 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/87/7248761.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_7248761
loop_
_publ_author_name
'Patel, Upendra Kumar'
'Tiwari, Punit'
'Tilak, Ragini'
'Joshi, Gaurav'
'Kumar, Roshan'
'Agarwal, Alka'
_publ_section_title
;
 Synthesis of ciprofloxacin-linked 1,2,3-triazole conjugates as potent
 antibacterial agents using click chemistry: exploring their function as
 DNA gyrase inhibitors via in silico- and in vitro-based studies
;
_journal_issue                   24
_journal_name_full               'RSC Advances'
_journal_page_first              17051
_journal_page_last               17070
_journal_paper_doi               10.1039/D4RA01332H
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C33 H28 Cl F N6 O4'
_chemical_formula_sum            'C33 H28 Cl F N6 O4'
_chemical_formula_weight         627.06
_chemical_melting_point          463.0(10)
_chemical_name_systematic
'(1-(3-chlorophenyl)-1H-1,2,3-triazol-4-yl)methyl 7-(4-benzoylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate'
_chemical_properties_physical    Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-05-22
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-06-10 deposited with the CCDC.	2024-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                97.2620(10)
_cell_angle_beta                 98.652(2)
_cell_angle_gamma                102.2660(10)
_cell_formula_units_Z            4
_cell_length_a                   11.7334(2)
_cell_length_b                   12.3293(2)
_cell_length_c                   22.1027(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3047.14(9)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            58235
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.141
_diffrn_reflns_theta_min         3.719
_exptl_absorpt_coefficient_mu    1.572
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_F_000             1304
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Ethanol'
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.0007(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     812
_refine_ls_number_reflns         11919
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1237P)²+0.6558P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1963
_refine_ls_wR_factor_ref         0.2152
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8348
_reflns_number_total             11919
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ra01332h2.cif
_cod_data_source_block           cpr-030_auto
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '462-464' was changed to
'463.0(10)' -- the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               7248761
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C016(H016), C01H(H01U)
2.b Secondary CH2 refined with riding coordinates:
 C01D(H01A,H01B), C01E(H01S,H01T), C01J(H01C,H01D), C01L(H01E,H01G), C01M(H01H,
 H01J), C01O(H01K,H01L), C01P(H01M,H01O), C01Q(H01P,H01Q), C01R(H01X,H01Y),
 C01T(H01,H), C01U(H1,HA), C01X(H2,HB), C01Y(H3,HC), C023(H02B,H02C)
2.c Aromatic/amide H refined with riding coordinates:
 C00R(H00R), C00T(H00T), C00U(H00U), C00W(H00W), C015(H015), C01B(H01R),
 C01F(H01F), C01I(H01I), C01K(H01V), C01N(H01N), C01W(H01W), C01Z(H01Z),
 C025(H025), C026(H026), C027(H027), C028(H028), C02A(H02A), C02B(H02D),
 C02D(H02E), C02E(H02F), C02F(H02G), C02G(H02K), C02H(H02H), C02I(H02I),
 C02J(H02J), C2(H2A)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl01 Cl 1.39359(9) 0.49919(8) 0.83993(6) 0.1124(4) Uani 1 1 d . . . . .
F002 F 0.18998(18) 0.46475(14) 0.64493(9) 0.0812(5) Uani 1 1 d . . . . .
F003 F 0.65264(16) 0.12109(15) 0.30904(8) 0.0746(5) Uani 1 1 d . . . . .
O004 O 0.75044(16) -0.00227(15) 0.51020(9) 0.0614(5) Uani 1 1 d . . . . .
O005 O 0.65659(17) 0.06795(16) 0.68467(9) 0.0633(5) Uani 1 1 d . . . . .
O006 O 0.79269(16) 0.01763(18) 0.63312(9) 0.0638(5) Uani 1 1 d . . . . .
Cl00 Cl -0.3822(2) 0.32807(17) -0.06619(10) 0.2451(14) Uani 1 1 d . . . . .
N008 N 0.51826(16) 0.19794(15) 0.53534(9) 0.0438(4) Uani 1 1 d . . . . .
O009 O 0.24327(18) 0.48540(16) 0.42844(10) 0.0710(5) Uani 1 1 d . . . . .
O00A O 0.12748(18) 0.6819(2) 0.29882(10) 0.0733(6) Uani 1 1 d . . . . .
N00B N 0.07253(19) 0.62595(16) 0.68166(10) 0.0539(5) Uani 1 1 d . . . . .
N00C N 0.05861(17) 0.72260(16) 0.47315(10) 0.0497(5) Uani 1 1 d . . . . .
O00D O 0.2757(2) 0.43253(18) 0.16900(11) 0.0777(6) Uani 1 1 d . . . . .
N00E N 1.16525(18) 0.12242(17) 0.71090(10) 0.0531(5) Uani 1 1 d . . . . .
N00F N 0.4817(2) 0.24196(18) 0.31701(10) 0.0620(6) Uani 1 1 d . . . . .
N00G N 0.3773(2) 0.31676(19) 0.21149(11) 0.0613(6) Uani 1 1 d . . . . .
N00H N -0.0335(2) 0.52187(18) 0.10563(11) 0.0616(6) Uani 1 1 d . . . . .
N00I N 1.0474(2) -0.02893(18) 0.65927(12) 0.0648(6) Uani 1 1 d . . . . .
C00J C 0.54869(19) 0.17689(17) 0.47651(11) 0.0435(5) Uani 1 1 d . . . . .
C00K C 0.64921(18) 0.09006(17) 0.57911(11) 0.0429(5) Uani 1 1 d . . . . .
C00L C 0.63142(18) 0.11123(17) 0.46972(11) 0.0429(5) Uani 1 1 d . . . . .
N00M N 1.1578(2) 0.02651(18) 0.67151(12) 0.0638(6) Uani 1 1 d . . . . .
C00N C 0.68389(18) 0.06114(17) 0.52008(12) 0.0444(5) Uani 1 1 d . . . . .
C00O C 0.09431(19) 0.66084(18) 0.51816(12) 0.0458(5) Uani 1 1 d . . . . .
O00P O 0.2613(3) 0.5845(3) 0.32148(13) 0.1105(10) Uani 1 1 d . . . . .
N00Q N 0.0629(3) 0.7279(2) 0.80230(12) 0.0739(7) Uani 1 1 d . . . . .
C00R C 0.56711(19) 0.15469(18) 0.58234(12) 0.0449(5) Uani 1 1 d . . . . .
H00R H 0.543849 0.169367 0.620357 0.054 Uiso 1 1 calc R U . . .
C00S C 0.6965(2) 0.05755(18) 0.63743(12) 0.0476(5) Uani 1 1 d . . . . .
C00T C 0.6634(2) 0.09272(19) 0.41136(12) 0.0500(6) Uani 1 1 d . . . . .
H00T H 0.718766 0.050370 0.405361 0.060 Uiso 1 1 calc R U . . .
C00U C 0.0687(2) 0.67824(19) 0.57789(12) 0.0512(6) Uani 1 1 d . . . . .
H00U H 0.029666 0.734270 0.588248 0.061 Uiso 1 1 calc R U . . .
N00V N -0.0280(2) 0.6682(2) 0.16945(13) 0.0762(7) Uani 1 1 d . . . . .
C00W C 0.0885(2) 0.70702(19) 0.41678(12) 0.0499(5) Uani 1 1 d . . . . .
H00W H 0.064391 0.750682 0.388235 0.060 Uiso 1 1 calc R U . . .
C00X C 0.1898(2) 0.56014(19) 0.44095(13) 0.0524(6) Uani 1 1 d . . . . .
C00Y C 0.1521(2) 0.63119(19) 0.39843(12) 0.0493(5) Uani 1 1 d . . . . .
C00Z C 0.15843(19) 0.58074(18) 0.50208(12) 0.0487(5) Uani 1 1 d . . . . .
C010 C 0.0997(2) 0.61439(19) 0.62195(12) 0.0504(6) Uani 1 1 d . . . . .
C011 C 0.5265(2) 0.1985(2) 0.36828(12) 0.0524(6) Uani 1 1 d . . . . .
C012 C 1.2764(2) 0.1986(2) 0.73510(13) 0.0543(6) Uani 1 1 d . . . . .
N013 N -0.0933(2) 0.6005(2) 0.12083(13) 0.0763(7) Uani 1 1 d . . . . .
C014 C 0.6140(2) 0.1362(2) 0.36404(12) 0.0530(6) Uani 1 1 d . . . . .
C015 C 0.4952(2) 0.21748(19) 0.42609(12) 0.0506(6) Uani 1 1 d . . . . .
H015 H 0.437843 0.257784 0.431339 0.061 Uiso 1 1 calc R U . . .
C016 C 0.4287(2) 0.2610(2) 0.54358(12) 0.0506(6) Uani 1 1 d . . . . .
H016 H 0.346862 0.220417 0.525675 0.061 Uiso 1 1 calc R U . . .
C017 C 0.1614(2) 0.5332(2) 0.60402(13) 0.0559(6) Uani 1 1 d . . . . .
C018 C 0.1858(2) 0.6272(2) 0.33696(13) 0.0577(6) Uani 1 1 d . . . . .
C019 C 0.9832(2) 0.0293(2) 0.69112(12) 0.0527(6) Uani 1 1 d . . . . .
O01A O 0.0302(3) 0.9003(2) 0.81885(16) 0.1250(11) Uani 1 1 d . . . . .
C01B C 0.1914(2) 0.5181(2) 0.54735(13) 0.0571(6) Uani 1 1 d . . . . .
H01R H 0.234786 0.465029 0.538348 0.069 Uiso 1 1 calc R U . . .
C01C C 0.3107(2) 0.3457(2) 0.16364(14) 0.0624(7) Uani 1 1 d . . . . .
C01D C 0.4445(3) 0.2307(2) 0.20512(13) 0.0620(7) Uani 1 1 d . . . . .
H01A H 0.527054 0.265650 0.205680 0.074 Uiso 1 1 calc R U . . .
H01B H 0.413403 0.180557 0.165893 0.074 Uiso 1 1 calc R U . . .
C01E C -0.0151(3) 0.6921(2) 0.69170(14) 0.0606(6) Uani 1 1 d . . . . .
H01S H -0.086452 0.662383 0.660560 0.073 Uiso 1 1 calc R U . . .
H01T H 0.016517 0.769571 0.687489 0.073 Uiso 1 1 calc R U . . .
C01F C 1.3801(2) 0.1689(2) 0.72452(15) 0.0639(7) Uani 1 1 d . . . . .
H01F H 1.377194 0.100154 0.700789 0.077 Uiso 1 1 calc R U . . .
C01G C 0.0726(2) 0.6326(2) 0.18688(14) 0.0605(7) Uani 1 1 d . . . . .
C01H C 0.0000(3) 0.8138(2) 0.48868(14) 0.0628(7) Uani 1 1 d . . . . .
H01U H 0.053553 0.886125 0.508216 0.075 Uiso 1 1 calc R U . . .
C01I C 1.0568(2) 0.1251(2) 0.72336(13) 0.0589(6) Uani 1 1 d . . . . .
H01I H 1.036870 0.181343 0.748928 0.071 Uiso 1 1 calc R U . . .
C01J C 0.4114(3) 0.3248(2) 0.32491(13) 0.0651(7) Uani 1 1 d . . . . .
H01C H 0.443645 0.375408 0.363911 0.078 Uiso 1 1 calc R U . . .
H01D H 0.330417 0.287255 0.326023 0.078 Uiso 1 1 calc R U . . .
C01K C 0.0690(3) 0.5400(2) 0.14554(14) 0.0620(7) Uani 1 1 d . . . . .
H01V H 0.126004 0.497896 0.145060 0.074 Uiso 1 1 calc R U . . .
C01L C 0.8543(2) -0.0126(2) 0.68792(14) 0.0616(7) Uani 1 1 d . . . . .
H01E H 0.834885 -0.093685 0.685688 0.074 Uiso 1 1 calc R U . . .
H01G H 0.830521 0.020838 0.724697 0.074 Uiso 1 1 calc R U . . .
C01M C 0.4352(3) 0.1652(2) 0.25775(13) 0.0643(7) Uani 1 1 d . . . . .
H01H H 0.352987 0.128120 0.256262 0.077 Uiso 1 1 calc R U . . .
H01J H 0.480259 0.107987 0.254040 0.077 Uiso 1 1 calc R U . . .
C01N C 1.2803(3) 0.3005(2) 0.77020(16) 0.0690(8) Uani 1 1 d . . . . .
H01N H 1.210796 0.320725 0.777103 0.083 Uiso 1 1 calc R U . . .
C01O C 0.4572(3) 0.3825(2) 0.54032(16) 0.0673(8) Uani 1 1 d . . . . .
H01K H 0.395061 0.413456 0.520101 0.081 Uiso 1 1 calc R U . . .
H01L H 0.536681 0.416685 0.534903 0.081 Uiso 1 1 calc R U . . .
C01P C 0.4127(3) 0.3916(2) 0.27151(13) 0.0641(7) Uani 1 1 d . . . . .
H01M H 0.358886 0.440956 0.274608 0.077 Uiso 1 1 calc R U . . .
H01O H 0.491881 0.437951 0.274358 0.077 Uiso 1 1 calc R U . . .
C01Q C 0.4431(3) 0.3436(2) 0.60054(15) 0.0689(8) Uani 1 1 d . . . . .
H01P H 0.513965 0.354161 0.631655 0.083 Uiso 1 1 calc R U . . .
H01Q H 0.372331 0.350931 0.616852 0.083 Uiso 1 1 calc R U . . .
C01R C -0.0451(3) 0.6880(3) 0.75511(15) 0.0719(8) Uani 1 1 d . . . . .
H01X H -0.100257 0.734838 0.761963 0.086 Uiso 1 1 calc R U . . .
H01Y H -0.082970 0.611392 0.758211 0.086 Uiso 1 1 calc R U . . .
C01S C 0.2786(3) 0.2680(3) 0.10262(15) 0.0753(8) Uani 1 1 d . . . . .
C01T C 0.1460(3) 0.6565(3) 0.79338(15) 0.0717(8) Uani 1 1 d . . . . .
H01 H 0.109520 0.579732 0.796939 0.086 Uiso 1 1 calc R U . . .
H H 0.216586 0.682785 0.825269 0.086 Uiso 1 1 calc R U . . .
C01U C 0.1792(3) 0.6594(3) 0.73087(14) 0.0672(7) Uani 1 1 d . . . . .
H1 H 0.222445 0.734852 0.728840 0.081 Uiso 1 1 calc R U . . .
HA H 0.230770 0.608741 0.724390 0.081 Uiso 1 1 calc R U . . .
C01W C 1.4935(3) 0.3450(3) 0.78519(16) 0.0711(8) Uani 1 1 d . . . . .
H01W H 1.566253 0.394406 0.802099 0.085 Uiso 1 1 calc R U . . .
C01X C -0.1140(3) 0.7903(3) 0.50871(16) 0.0699(8) Uani 1 1 d . . . . .
H2 H -0.128755 0.845870 0.539870 0.084 Uiso 1 1 calc R U . . .
HB H -0.150148 0.712773 0.510804 0.084 Uiso 1 1 calc R U . . .
C01Y C 0.1657(3) 0.6930(3) 0.23985(15) 0.0755(8) Uani 1 1 d . . . . .
H3 H 0.235876 0.663480 0.238782 0.091 Uiso 1 1 calc R U . . .
HC H 0.186908 0.772041 0.236250 0.091 Uiso 1 1 calc R U . . .
C01Z C 1.4868(3) 0.2421(3) 0.74943(16) 0.0728(8) Uani 1 1 d . . . . .
H01Z H 1.556450 0.222475 0.742232 0.087 Uiso 1 1 calc R U . . .
C020 C -0.0826(4) 0.4344(3) 0.05402(15) 0.0774(9) Uani 1 1 d . . . . .
C021 C 0.0988(4) 0.8379(3) 0.82608(17) 0.0881(11) Uani 1 1 d . . . . .
C022 C 1.3889(3) 0.3712(2) 0.79471(16) 0.0720(8) Uani 1 1 d . . . . .
C023 C -0.1036(3) 0.8211(3) 0.44617(16) 0.0849(10) Uani 1 1 d . . . . .
H02B H -0.133704 0.762328 0.410291 0.102 Uiso 1 1 calc R U . . .
H02C H -0.112317 0.895387 0.439350 0.102 Uiso 1 1 calc R U . . .
C024 C 0.2252(4) 0.8830(3) 0.85866(16) 0.0931(12) Uani 1 1 d . . . . .
C025 C -0.1946(4) 0.4260(3) 0.02282(18) 0.1027(13) Uani 1 1 d . . . . .
H025 H -0.238430 0.476596 0.035209 0.123 Uiso 1 1 calc R U . . .
C026 C 0.2096(4) 0.1604(3) 0.0962(2) 0.1054(13) Uani 1 1 d . . . . .
H026 H 0.185695 0.133228 0.130788 0.127 Uiso 1 1 calc R U . . .
C027 C -0.0162(5) 0.3596(3) 0.0361(2) 0.1076(14) Uani 1 1 d . . . . .
H027 H 0.060160 0.366171 0.057494 0.129 Uiso 1 1 calc R U . . .
C028 C 0.2945(5) 0.9667(3) 0.8364(2) 0.1080(14) Uani 1 1 d . . . . .
H028 H 0.261282 0.995760 0.802979 0.130 Uiso 1 1 calc R U . . .
C02A C 0.3131(5) 0.3089(4) 0.05114(19) 0.1151(15) Uani 1 1 d . . . . .
H02A H 0.358511 0.381944 0.055051 0.138 Uiso 1 1 calc R U . . .
C02B C 0.2777(5) 0.8424(4) 0.90929(19) 0.1192(17) Uani 1 1 d . . . . .
H02D H 0.232406 0.785564 0.925519 0.143 Uiso 1 1 calc R U . . .
C02D C 0.3963(6) 0.8854(5) 0.9358(2) 0.136(2) Uani 1 1 d . . . . .
H02E H 0.430268 0.857498 0.969453 0.163 Uiso 1 1 calc R U . . .
C02E C 0.4124(6) 1.0092(4) 0.8623(3) 0.1287(19) Uani 1 1 d . . . . .
H02F H 0.457753 1.065536 0.845705 0.154 Uiso 1 1 calc R U . . .
C02F C 0.4635(6) 0.9698(5) 0.9118(3) 0.139(2) Uani 1 1 d . . . . .
H02G H 0.543004 0.999525 0.929281 0.167 Uiso 1 1 calc R U . . .
C02G C -0.0646(8) 0.2757(4) -0.0137(3) 0.149(3) Uani 1 1 d . . . . .
H02K H -0.021157 0.224394 -0.025667 0.179 Uiso 1 1 calc R U . . .
C02H C 0.1755(6) 0.0925(5) 0.0388(3) 0.150(2) Uani 1 1 d . . . . .
H02H H 0.127595 0.020544 0.034806 0.179 Uiso 1 1 calc R U . . .
C02I C 0.2793(7) 0.2398(7) -0.0068(2) 0.159(2) Uani 1 1 d . . . . .
H02I H 0.301985 0.266942 -0.041606 0.190 Uiso 1 1 calc R U . . .
C02J C 0.2119(7) 0.1306(7) -0.0124(3) 0.159(3) Uani 1 1 d . . . . .
H02J H 0.191648 0.083673 -0.050670 0.191 Uiso 1 1 calc R U . . .
C1 C -0.2419(7) 0.3412(5) -0.0274(2) 0.144(3) Uani 1 1 d . . . . .
C2 C -0.1757(9) 0.2667(5) -0.0459(2) 0.162(4) Uani 1 1 d . . . . .
H2A H -0.207017 0.210651 -0.080270 0.195 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00S O006 C01L 118.6(2) . . ?
C00J N008 C016 119.70(19) . . ?
C00R N008 C00J 119.78(18) . . ?
C00R N008 C016 120.4(2) . . ?
C018 O00A C01Y 117.1(2) . . ?
C010 N00B C01E 115.9(2) . . ?
C010 N00B C01U 112.8(2) . . ?
C01E N00B C01U 112.6(2) . . ?
C00O N00C C01H 120.5(2) . . ?
C00W N00C C00O 120.11(19) . . ?
C00W N00C C01H 119.0(2) . . ?
N00M N00E C012 120.8(2) . . ?
C01I N00E N00M 109.3(2) . . ?
C01I N00E C012 129.8(2) . . ?
C011 N00F C01J 119.6(2) . . ?
C011 N00F C01M 118.5(2) . . ?
C01J N00F C01M 110.6(2) . . ?
C01C N00G C01D 124.4(2) . . ?
C01C N00G C01P 120.1(2) . . ?
C01D N00G C01P 113.6(2) . . ?
N013 N00H C020 120.4(3) . . ?
C01K N00H N013 110.4(2) . . ?
C01K N00H C020 129.1(3) . . ?
N00M N00I C019 109.0(2) . . ?
C00L C00J N008 118.0(2) . . ?
C015 C00J N008 120.79(19) . . ?
C015 C00J C00L 121.2(2) . . ?
C00N C00K C00S 124.97(19) . . ?
C00R C00K C00N 119.0(2) . . ?
C00R C00K C00S 116.0(2) . . ?
C00J C00L C00N 123.1(2) . . ?
C00T C00L C00J 117.7(2) . . ?
C00T C00L C00N 119.2(2) . . ?
N00I N00M N00E 107.5(2) . . ?
O004 C00N C00K 125.2(2) . . ?
O004 C00N C00L 120.1(2) . . ?
C00K C00N C00L 114.62(18) . . ?
N00C C00O C00U 121.5(2) . . ?
N00C C00O C00Z 118.1(2) . . ?
C00U C00O C00Z 120.5(2) . . ?
C01T N00Q C01R 110.3(2) . . ?
C021 N00Q C01R 119.3(3) . . ?
C021 N00Q C01T 122.7(3) . . ?
N008 C00R C00K 125.3(2) . . ?
N008 C00R H00R 117.3 . . ?
C00K C00R H00R 117.3 . . ?
O005 C00S O006 123.4(2) . . ?
O005 C00S C00K 125.0(2) . . ?
O006 C00S C00K 111.6(2) . . ?
C00L C00T H00T 120.0 . . ?
C014 C00T C00L 120.0(2) . . ?
C014 C00T H00T 120.0 . . ?
C00O C00U H00U 119.1 . . ?
C010 C00U C00O 121.7(2) . . ?
C010 C00U H00U 119.1 . . ?
N013 N00V C01G 109.7(2) . . ?
N00C C00W H00W 117.7 . . ?
N00C C00W C00Y 124.6(2) . . ?
C00Y C00W H00W 117.7 . . ?
O009 C00X C00Y 125.1(3) . . ?
O009 C00X C00Z 120.4(2) . . ?
C00Y C00X C00Z 114.4(2) . . ?
C00W C00Y C00X 119.6(2) . . ?
C00W C00Y C018 119.5(2) . . ?
C00X C00Y C018 120.9(2) . . ?
C00O C00Z C00X 123.1(2) . . ?
C01B C00Z C00O 117.3(2) . . ?
C01B C00Z C00X 119.6(2) . . ?
N00B C010 C017 119.7(2) . . ?
C00U C010 N00B 123.9(2) . . ?
C00U C010 C017 116.4(2) . . ?
N00F C011 C014 120.0(2) . . ?
C015 C011 N00F 123.8(2) . . ?
C015 C011 C014 116.1(2) . . ?
C01F C012 N00E 119.8(2) . . ?
C01N C012 N00E 119.5(2) . . ?
C01N C012 C01F 120.6(3) . . ?
N00V N013 N00H 106.8(2) . . ?
F003 C014 C011 118.2(2) . . ?
C00T C014 F003 117.8(2) . . ?
C00T C014 C011 124.0(2) . . ?
C00J C015 H015 119.5 . . ?
C011 C015 C00J 120.9(2) . . ?
C011 C015 H015 119.5 . . ?
N008 C016 H016 115.4 . . ?
N008 C016 C01O 118.7(2) . . ?
N008 C016 C01Q 120.5(2) . . ?
C01O C016 H016 115.4 . . ?
C01O C016 C01Q 60.5(2) . . ?
C01Q C016 H016 115.4 . . ?
F002 C017 C010 118.8(2) . . ?
C01B C017 F002 118.3(2) . . ?
C01B C017 C010 122.9(2) . . ?
O00A C018 C00Y 113.9(2) . . ?
O00P C018 O00A 121.1(3) . . ?
O00P C018 C00Y 124.9(3) . . ?
N00I C019 C01L 122.3(2) . . ?
C01I C019 N00I 108.3(2) . . ?
C01I C019 C01L 129.4(2) . . ?
C00Z C01B H01R 119.4 . . ?
C017 C01B C00Z 121.1(2) . . ?
C017 C01B H01R 119.4 . . ?
O00D C01C N00G 121.9(3) . . ?
O00D C01C C01S 119.7(3) . . ?
N00G C01C C01S 118.4(3) . . ?
N00G C01D H01A 109.8 . . ?
N00G C01D H01B 109.8 . . ?
N00G C01D C01M 109.2(2) . . ?
H01A C01D H01B 108.3 . . ?
C01M C01D H01A 109.8 . . ?
C01M C01D H01B 109.8 . . ?
N00B C01E H01S 109.6 . . ?
N00B C01E H01T 109.6 . . ?
N00B C01E C01R 110.4(2) . . ?
H01S C01E H01T 108.1 . . ?
C01R C01E H01S 109.6 . . ?
C01R C01E H01T 109.6 . . ?
C012 C01F H01F 120.4 . . ?
C01Z C01F C012 119.2(3) . . ?
C01Z C01F H01F 120.4 . . ?
N00V C01G C01Y 122.8(3) . . ?
C01K C01G N00V 107.3(3) . . ?
C01K C01G C01Y 129.8(3) . . ?
N00C C01H H01U 115.1 . . ?
C01X C01H N00C 120.7(2) . . ?
C01X C01H H01U 115.1 . . ?
C023 C01H N00C 118.5(3) . . ?
C023 C01H H01U 115.1 . . ?
C023 C01H C01X 62.0(2) . . ?
N00E C01I C019 105.8(2) . . ?
N00E C01I H01I 127.1 . . ?
C019 C01I H01I 127.1 . . ?
N00F C01J H01C 109.7 . . ?
N00F C01J H01D 109.7 . . ?
N00F C01J C01P 109.8(2) . . ?
H01C C01J H01D 108.2 . . ?
C01P C01J H01C 109.7 . . ?
C01P C01J H01D 109.7 . . ?
N00H C01K C01G 105.7(2) . . ?
N00H C01K H01V 127.1 . . ?
C01G C01K H01V 127.1 . . ?
O006 C01L C019 108.2(2) . . ?
O006 C01L H01E 110.1 . . ?
O006 C01L H01G 110.1 . . ?
C019 C01L H01E 110.1 . . ?
C019 C01L H01G 110.1 . . ?
H01E C01L H01G 108.4 . . ?
N00F C01M C01D 109.5(2) . . ?
N00F C01M H01H 109.8 . . ?
N00F C01M H01J 109.8 . . ?
C01D C01M H01H 109.8 . . ?
C01D C01M H01J 109.8 . . ?
H01H C01M H01J 108.2 . . ?
C012 C01N H01N 120.7 . . ?
C022 C01N C012 118.5(3) . . ?
C022 C01N H01N 120.7 . . ?
C016 C01O H01K 117.8 . . ?
C016 C01O H01L 117.8 . . ?
C016 C01O C01Q 59.81(18) . . ?
H01K C01O H01L 114.9 . . ?
C01Q C01O H01K 117.8 . . ?
C01Q C01O H01L 117.8 . . ?
N00G C01P C01J 111.2(2) . . ?
N00G C01P H01M 109.4 . . ?
N00G C01P H01O 109.4 . . ?
C01J C01P H01M 109.4 . . ?
C01J C01P H01O 109.4 . . ?
H01M C01P H01O 108.0 . . ?
C016 C01Q C01O 59.65(19) . . ?
C016 C01Q H01P 117.8 . . ?
C016 C01Q H01Q 117.8 . . ?
C01O C01Q H01P 117.8 . . ?
C01O C01Q H01Q 117.8 . . ?
H01P C01Q H01Q 114.9 . . ?
N00Q C01R C01E 109.9(3) . . ?
N00Q C01R H01X 109.7 . . ?
N00Q C01R H01Y 109.7 . . ?
C01E C01R H01X 109.7 . . ?
C01E C01R H01Y 109.7 . . ?
H01X C01R H01Y 108.2 . . ?
C026 C01S C01C 121.6(3) . . ?
C026 C01S C02A 119.8(4) . . ?
C02A C01S C01C 118.4(3) . . ?
N00Q C01T H01 109.7 . . ?
N00Q C01T H 109.7 . . ?
N00Q C01T C01U 110.0(3) . . ?
H01 C01T H 108.2 . . ?
C01U C01T H01 109.7 . . ?
C01U C01T H 109.7 . . ?
N00B C01U C01T 110.7(2) . . ?
N00B C01U H1 109.5 . . ?
N00B C01U HA 109.5 . . ?
C01T C01U H1 109.5 . . ?
C01T C01U HA 109.5 . . ?
H1 C01U HA 108.1 . . ?
C01Z C01W H01W 121.2 . . ?
C022 C01W H01W 121.2 . . ?
C022 C01W C01Z 117.6(3) . . ?
C01H C01X H2 117.9 . . ?
C01H C01X HB 117.9 . . ?
C01H C01X C023 58.8(2) . . ?
H2 C01X HB 115.0 . . ?
C023 C01X H2 117.9 . . ?
C023 C01X HB 117.9 . . ?
O00A C01Y C01G 111.9(2) . . ?
O00A C01Y H3 109.2 . . ?
O00A C01Y HC 109.2 . . ?
C01G C01Y H3 109.2 . . ?
C01G C01Y HC 109.2 . . ?
H3 C01Y HC 107.9 . . ?
C01F C01Z C01W 121.5(3) . . ?
C01F C01Z H01Z 119.3 . . ?
C01W C01Z H01Z 119.3 . . ?
C025 C020 N00H 119.2(4) . . ?
C025 C020 C027 121.1(4) . . ?
C027 C020 N00H 119.7(4) . . ?
N00Q C021 C024 118.4(4) . . ?
O01A C021 N00Q 120.2(4) . . ?
O01A C021 C024 121.4(3) . . ?
C01N C022 Cl01 118.4(2) . . ?
C01N C022 C01W 122.6(3) . . ?
C01W C022 Cl01 119.0(2) . . ?
C01H C023 C01X 59.2(2) . . ?
C01H C023 H02B 117.9 . . ?
C01H C023 H02C 117.9 . . ?
C01X C023 H02B 117.9 . . ?
C01X C023 H02C 117.9 . . ?
H02B C023 H02C 115.0 . . ?
C028 C024 C021 118.2(4) . . ?
C028 C024 C02B 117.7(5) . . ?
C02B C024 C021 124.1(4) . . ?
C020 C025 H025 120.5 . . ?
C020 C025 C1 119.1(5) . . ?
C1 C025 H025 120.5 . . ?
C01S C026 H026 119.7 . . ?
C01S C026 C02H 120.5(5) . . ?
C02H C026 H026 119.7 . . ?
C020 C027 H027 120.5 . . ?
C02G C027 C020 119.1(6) . . ?
C02G C027 H027 120.5 . . ?
C024 C028 H028 119.3 . . ?
C024 C028 C02E 121.5(5) . . ?
C02E C028 H028 119.3 . . ?
C01S C02A H02A 120.2 . . ?
C01S C02A C02I 119.5(5) . . ?
C02I C02A H02A 120.2 . . ?
C024 C02B H02D 119.5 . . ?
C02D C02B C024 121.1(5) . . ?
C02D C02B H02D 119.5 . . ?
C02B C02D H02E 120.3 . . ?
C02F C02D C02B 119.5(5) . . ?
C02F C02D H02E 120.3 . . ?
C028 C02E H02F 119.6 . . ?
C02F C02E C028 120.8(5) . . ?
C02F C02E H02F 119.6 . . ?
C02D C02F H02G 120.3 . . ?
C02E C02F C02D 119.5(6) . . ?
C02E C02F H02G 120.3 . . ?
C027 C02G H02K 119.6 . . ?
C2 C02G C027 120.7(7) . . ?
C2 C02G H02K 119.6 . . ?
C026 C02H H02H 119.8 . . ?
C02J C02H C026 120.4(5) . . ?
C02J C02H H02H 119.8 . . ?
C02A C02I H02I 120.0 . . ?
C02J C02I C02A 120.1(6) . . ?
C02J C02I H02I 120.0 . . ?
C02H C02J C02I 119.6(5) . . ?
C02H C02J H02J 120.2 . . ?
C02I C02J H02J 120.2 . . ?
C025 C1 Cl00 119.8(6) . . ?
C025 C1 C2 120.1(6) . . ?
C2 C1 Cl00 120.1(5) . . ?
C02G C2 C1 119.9(5) . . ?
C02G C2 H2A 120.1 . . ?
C1 C2 H2A 120.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl01 C022 1.743(3) . ?
F002 C017 1.366(3) . ?
F003 C014 1.365(3) . ?
O004 C00N 1.239(3) . ?
O005 C00S 1.210(3) . ?
O006 C00S 1.335(3) . ?
O006 C01L 1.447(3) . ?
Cl00 C1 1.703(7) . ?
N008 C00J 1.407(3) . ?
N008 C00R 1.335(3) . ?
N008 C016 1.452(3) . ?
O009 C00X 1.246(3) . ?
O00A C018 1.342(3) . ?
O00A C01Y 1.454(4) . ?
N00B C010 1.401(3) . ?
N00B C01E 1.467(3) . ?
N00B C01U 1.476(4) . ?
N00C C00O 1.395(3) . ?
N00C C00W 1.346(3) . ?
N00C C01H 1.469(3) . ?
O00D C01C 1.224(3) . ?
N00E N00M 1.355(3) . ?
N00E C012 1.418(3) . ?
N00E C01I 1.348(3) . ?
N00F C011 1.393(3) . ?
N00F C01J 1.453(3) . ?
N00F C01M 1.470(4) . ?
N00G C01C 1.350(4) . ?
N00G C01D 1.455(3) . ?
N00G C01P 1.465(4) . ?
N00H N013 1.350(3) . ?
N00H C01K 1.338(4) . ?
N00H C020 1.422(4) . ?
N00I N00M 1.300(3) . ?
N00I C019 1.356(3) . ?
C00J C00L 1.403(3) . ?
C00J C015 1.396(3) . ?
C00K C00N 1.449(3) . ?
C00K C00R 1.379(3) . ?
C00K C00S 1.463(3) . ?
C00L C00N 1.459(3) . ?
C00L C00T 1.401(3) . ?
C00O C00U 1.398(4) . ?
C00O C00Z 1.406(3) . ?
O00P C018 1.192(3) . ?
N00Q C01R 1.465(4) . ?
N00Q C01T 1.464(4) . ?
N00Q C021 1.343(4) . ?
C00R H00R 0.9300 . ?
C00T H00T 0.9300 . ?
C00T C014 1.345(4) . ?
C00U H00U 0.9300 . ?
C00U C010 1.382(3) . ?
N00V N013 1.301(4) . ?
N00V C01G 1.363(4) . ?
C00W H00W 0.9300 . ?
C00W C00Y 1.374(3) . ?
C00X C00Y 1.447(4) . ?
C00X C00Z 1.459(4) . ?
C00Y C018 1.469(4) . ?
C00Z C01B 1.398(4) . ?
C010 C017 1.405(3) . ?
C011 C014 1.414(3) . ?
C011 C015 1.387(4) . ?
C012 C01F 1.387(4) . ?
C012 C01N 1.379(4) . ?
C015 H015 0.9300 . ?
C016 H016 0.9800 . ?
C016 C01O 1.478(4) . ?
C016 C01Q 1.480(4) . ?
C017 C01B 1.353(4) . ?
C019 C01I 1.348(4) . ?
C019 C01L 1.478(4) . ?
O01A C021 1.233(5) . ?
C01B H01R 0.9300 . ?
C01C C01S 1.499(4) . ?
C01D H01A 0.9700 . ?
C01D H01B 0.9700 . ?
C01D C01M 1.502(4) . ?
C01E H01S 0.9700 . ?
C01E H01T 0.9700 . ?
C01E C01R 1.500(4) . ?
C01F H01F 0.9300 . ?
C01F C01Z 1.368(4) . ?
C01G C01K 1.358(4) . ?
C01G C01Y 1.473(4) . ?
C01H H01U 0.9800 . ?
C01H C01X 1.454(4) . ?
C01H C023 1.447(4) . ?
C01I H01I 0.9300 . ?
C01J H01C 0.9700 . ?
C01J H01D 0.9700 . ?
C01J C01P 1.522(4) . ?
C01K H01V 0.9300 . ?
C01L H01E 0.9700 . ?
C01L H01G 0.9700 . ?
C01M H01H 0.9700 . ?
C01M H01J 0.9700 . ?
C01N H01N 0.9300 . ?
C01N C022 1.371(4) . ?
C01O H01K 0.9700 . ?
C01O H01L 0.9700 . ?
C01O C01Q 1.491(4) . ?
C01P H01M 0.9700 . ?
C01P H01O 0.9700 . ?
C01Q H01P 0.9700 . ?
C01Q H01Q 0.9700 . ?
C01R H01X 0.9700 . ?
C01R H01Y 0.9700 . ?
C01S C026 1.377(5) . ?
C01S C02A 1.382(5) . ?
C01T H01 0.9700 . ?
C01T H 0.9700 . ?
C01T C01U 1.494(4) . ?
C01U H1 0.9700 . ?
C01U HA 0.9700 . ?
C01W H01W 0.9300 . ?
C01W C01Z 1.388(4) . ?
C01W C022 1.373(4) . ?
C01X H2 0.9700 . ?
C01X HB 0.9700 . ?
C01X C023 1.495(5) . ?
C01Y H3 0.9700 . ?
C01Y HC 0.9700 . ?
C01Z H01Z 0.9300 . ?
C020 C025 1.366(6) . ?
C020 C027 1.387(6) . ?
C021 C024 1.502(6) . ?
C023 H02B 0.9700 . ?
C023 H02C 0.9700 . ?
C024 C028 1.364(6) . ?
C024 C02B 1.396(6) . ?
C025 H025 0.9300 . ?
C025 C1 1.381(6) . ?
C026 H026 0.9300 . ?
C026 C02H 1.381(7) . ?
C027 H027 0.9300 . ?
C027 C02G 1.370(7) . ?
C028 H028 0.9300 . ?
C028 C02E 1.376(7) . ?
C02A H02A 0.9300 . ?
C02A C02I 1.396(7) . ?
C02B H02D 0.9300 . ?
C02B C02D 1.387(8) . ?
C02D H02E 0.9300 . ?
C02D C02F 1.379(8) . ?
C02E H02F 0.9300 . ?
C02E C02F 1.362(8) . ?
C02F H02G 0.9300 . ?
C02G H02K 0.9300 . ?
C02G C2 1.363(10) . ?
C02H H02H 0.9300 . ?
C02H C02J 1.370(9) . ?
C02I H02I 0.9300 . ?
C02I C02J 1.389(9) . ?
C02J H02J 0.9300 . ?
C1 C2 1.385(10) . ?
C2 H2A 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F002 C017 C01B C00Z 176.1(2) . . . . ?
Cl00 C1 C2 C02G -178.3(4) . . . . ?
N008 C00J C00L C00N 2.1(3) . . . . ?
N008 C00J C00L C00T -178.58(19) . . . . ?
N008 C00J C015 C011 178.9(2) . . . . ?
N008 C016 C01O C01Q -110.8(3) . . . . ?
N008 C016 C01Q C01O 107.9(3) . . . . ?
O009 C00X C00Y C00W 176.8(2) . . . . ?
O009 C00X C00Y C018 -6.2(4) . . . . ?
O009 C00X C00Z C00O -177.5(2) . . . . ?
O009 C00X C00Z C01B 1.7(4) . . . . ?
N00B C010 C017 F002 2.1(4) . . . . ?
N00B C010 C017 C01B -179.5(2) . . . . ?
N00B C01E C01R N00Q 56.6(3) . . . . ?
N00C C00O C00U C010 177.5(2) . . . . ?
N00C C00O C00Z C00X 0.5(3) . . . . ?
N00C C00O C00Z C01B -178.8(2) . . . . ?
N00C C00W C00Y C00X 1.0(4) . . . . ?
N00C C00W C00Y C018 -176.1(2) . . . . ?
N00C C01H C01X C023 -108.3(3) . . . . ?
N00C C01H C023 C01X 111.6(3) . . . . ?
O00D C01C C01S C026 -116.4(4) . . . . ?
O00D C01C C01S C02A 59.3(5) . . . . ?
N00E C012 C01F C01Z -178.4(3) . . . . ?
N00E C012 C01N C022 178.0(3) . . . . ?
N00F C011 C014 F003 0.4(4) . . . . ?
N00F C011 C014 C00T 179.0(2) . . . . ?
N00F C011 C015 C00J -176.2(2) . . . . ?
N00F C01J C01P N00G 52.9(3) . . . . ?
N00G C01C C01S C026 63.2(5) . . . . ?
N00G C01C C01S C02A -121.1(4) . . . . ?
N00G C01D C01M N00F -59.0(3) . . . . ?
N00H C020 C025 C1 179.8(3) . . . . ?
N00H C020 C027 C02G 180.0(4) . . . . ?
N00I C019 C01I N00E -0.7(3) . . . . ?
N00I C019 C01L O006 -83.4(3) . . . . ?
C00J N008 C00R C00K 1.0(3) . . . . ?
C00J N008 C016 C01O -70.2(3) . . . . ?
C00J N008 C016 C01Q -141.0(2) . . . . ?
C00J C00L C00N O004 175.1(2) . . . . ?
C00J C00L C00N C00K -3.5(3) . . . . ?
C00J C00L C00T C014 -0.8(3) . . . . ?
C00L C00J C015 C011 -3.1(3) . . . . ?
C00L C00T C014 F003 176.5(2) . . . . ?
C00L C00T C014 C011 -2.1(4) . . . . ?
N00M N00E C012 C01F -7.8(4) . . . . ?
N00M N00E C012 C01N 173.8(3) . . . . ?
N00M N00E C01I C019 0.1(3) . . . . ?
N00M N00I C019 C01I 1.0(3) . . . . ?
N00M N00I C019 C01L -179.0(2) . . . . ?
C00N C00K C00R N008 -2.7(3) . . . . ?
C00N C00K C00S O005 -169.3(2) . . . . ?
C00N C00K C00S O006 12.7(3) . . . . ?
C00N C00L C00T C014 178.6(2) . . . . ?
C00O N00C C00W C00Y 1.2(4) . . . . ?
C00O N00C C01H C01X -62.8(4) . . . . ?
C00O N00C C01H C023 -135.5(3) . . . . ?
C00O C00U C010 N00B -177.7(2) . . . . ?
C00O C00U C010 C017 1.7(4) . . . . ?
C00O C00Z C01B C017 0.8(4) . . . . ?
N00Q C01T C01U N00B -56.1(3) . . . . ?
N00Q C021 C024 C028 120.8(4) . . . . ?
N00Q C021 C024 C02B -57.1(5) . . . . ?
C00R N008 C00J C00L -0.7(3) . . . . ?
C00R N008 C00J C015 177.4(2) . . . . ?
C00R N008 C016 C01O 113.5(3) . . . . ?
C00R N008 C016 C01Q 42.6(3) . . . . ?
C00R C00K C00N O004 -174.9(2) . . . . ?
C00R C00K C00N C00L 3.7(3) . . . . ?
C00R C00K C00S O005 11.9(3) . . . . ?
C00R C00K C00S O006 -166.12(19) . . . . ?
C00S O006 C01L C019 -137.1(2) . . . . ?
C00S C00K C00N O004 6.3(3) . . . . ?
C00S C00K C00N C00L -175.14(19) . . . . ?
C00S C00K C00R N008 176.2(2) . . . . ?
C00T C00L C00N O004 -4.2(3) . . . . ?
C00T C00L C00N C00K 177.14(19) . . . . ?
C00U C00O C00Z C00X -178.9(2) . . . . ?
C00U C00O C00Z C01B 1.9(3) . . . . ?
C00U C010 C017 F002 -177.4(2) . . . . ?
C00U C010 C017 C01B 1.1(4) . . . . ?
N00V C01G C01K N00H -1.1(3) . . . . ?
N00V C01G C01Y O00A 71.1(4) . . . . ?
C00W N00C C00O C00U 177.5(2) . . . . ?
C00W N00C C00O C00Z -1.9(3) . . . . ?
C00W N00C C01H C01X 124.0(3) . . . . ?
C00W N00C C01H C023 51.3(4) . . . . ?
C00W C00Y C018 O00A -14.4(3) . . . . ?
C00W C00Y C018 O00P 162.5(3) . . . . ?
C00X C00Y C018 O00A 168.6(2) . . . . ?
C00X C00Y C018 O00P -14.6(4) . . . . ?
C00X C00Z C01B C017 -178.5(2) . . . . ?
C00Y C00X C00Z C00O 1.5(3) . . . . ?
C00Y C00X C00Z C01B -179.2(2) . . . . ?
C00Z C00O C00U C010 -3.2(4) . . . . ?
C00Z C00X C00Y C00W -2.2(3) . . . . ?
C00Z C00X C00Y C018 174.8(2) . . . . ?
C010 N00B C01E C01R 174.2(2) . . . . ?
C010 N00B C01U C01T -172.8(2) . . . . ?
C010 C017 C01B C00Z -2.3(4) . . . . ?
C011 N00F C01J C01P 158.3(2) . . . . ?
C011 N00F C01M C01D -154.1(2) . . . . ?
C012 N00E N00M N00I 177.1(2) . . . . ?
C012 N00E C01I C019 -176.0(2) . . . . ?
C012 C01F C01Z C01W 0.3(5) . . . . ?
C012 C01N C022 Cl01 -179.2(2) . . . . ?
C012 C01N C022 C01W 0.6(5) . . . . ?
N013 N00H C01K C01G 0.2(3) . . . . ?
N013 N00H C020 C025 -4.8(4) . . . . ?
N013 N00H C020 C027 175.0(3) . . . . ?
N013 N00V C01G C01K 1.6(4) . . . . ?
N013 N00V C01G C01Y 178.8(3) . . . . ?
C014 C011 C015 C00J 0.3(3) . . . . ?
C015 C00J C00L C00N -176.0(2) . . . . ?
C015 C00J C00L C00T 3.3(3) . . . . ?
C015 C011 C014 F003 -176.2(2) . . . . ?
C015 C011 C014 C00T 2.3(4) . . . . ?
C016 N008 C00J C00L -177.04(19) . . . . ?
C016 N008 C00J C015 1.1(3) . . . . ?
C016 N008 C00R C00K 177.4(2) . . . . ?
C018 O00A C01Y C01G 115.7(3) . . . . ?
C019 N00I N00M N00E -0.9(3) . . . . ?
O01A C021 C024 C028 -56.2(5) . . . . ?
O01A C021 C024 C02B 125.8(5) . . . . ?
C01C N00G C01D C01M -140.7(3) . . . . ?
C01C N00G C01P C01J 142.8(3) . . . . ?
C01C C01S C026 C02H 176.3(5) . . . . ?
C01C C01S C02A C02I -176.9(5) . . . . ?
C01D N00G C01C O00D -164.8(3) . . . . ?
C01D N00G C01C C01S 15.7(4) . . . . ?
C01D N00G C01P C01J -52.5(3) . . . . ?
C01E N00B C010 C00U 13.6(3) . . . . ?
C01E N00B C010 C017 -165.9(2) . . . . ?
C01E N00B C01U C01T 53.6(3) . . . . ?
C01F C012 C01N C022 -0.5(5) . . . . ?
C01G N00V N013 N00H -1.4(4) . . . . ?
C01H N00C C00O C00U 4.3(3) . . . . ?
C01H N00C C00O C00Z -175.0(2) . . . . ?
C01H N00C C00W C00Y 174.4(2) . . . . ?
C01I N00E N00M N00I 0.5(3) . . . . ?
C01I N00E C012 C01F 168.0(3) . . . . ?
C01I N00E C012 C01N -10.5(4) . . . . ?
C01I C019 C01L O006 96.7(3) . . . . ?
C01J N00F C011 C014 -167.1(3) . . . . ?
C01J N00F C011 C015 9.2(4) . . . . ?
C01J N00F C01M C01D 62.4(3) . . . . ?
C01K N00H N013 N00V 0.8(3) . . . . ?
C01K N00H C020 C025 173.8(3) . . . . ?
C01K N00H C020 C027 -6.4(5) . . . . ?
C01K C01G C01Y O00A -112.4(3) . . . . ?
C01L O006 C00S O005 -1.4(4) . . . . ?
C01L O006 C00S C00K 176.7(2) . . . . ?
C01L C019 C01I N00E 179.3(3) . . . . ?
C01M N00F C011 C014 52.7(4) . . . . ?
C01M N00F C011 C015 -131.0(3) . . . . ?
C01M N00F C01J C01P -58.6(3) . . . . ?
C01N C012 C01F C01Z 0.1(5) . . . . ?
C01P N00G C01C O00D -1.7(4) . . . . ?
C01P N00G C01C C01S 178.7(3) . . . . ?
C01P N00G C01D C01M 55.3(3) . . . . ?
C01R N00Q C01T C01U 60.3(3) . . . . ?
C01R N00Q C021 O01A 15.5(5) . . . . ?
C01R N00Q C021 C024 -161.6(3) . . . . ?
C01S C026 C02H C02J 1.3(10) . . . . ?
C01S C02A C02I C02J -0.3(10) . . . . ?
C01T N00Q C01R C01E -60.6(3) . . . . ?
C01T N00Q C021 O01A 162.0(3) . . . . ?
C01T N00Q C021 C024 -15.1(5) . . . . ?
C01U N00B C010 C00U -118.4(3) . . . . ?
C01U N00B C010 C017 62.1(3) . . . . ?
C01U N00B C01E C01R -53.8(3) . . . . ?
C01Y O00A C018 O00P -4.0(4) . . . . ?
C01Y O00A C018 C00Y 173.0(2) . . . . ?
C01Y C01G C01K N00H -178.0(3) . . . . ?
C01Z C01W C022 Cl01 179.5(3) . . . . ?
C01Z C01W C022 C01N -0.3(5) . . . . ?
C020 N00H N013 N00V 179.6(3) . . . . ?
C020 N00H C01K C01G -178.5(3) . . . . ?
C020 C025 C1 Cl00 179.1(3) . . . . ?
C020 C025 C1 C2 -0.6(7) . . . . ?
C020 C027 C02G C2 1.0(8) . . . . ?
C021 N00Q C01R C01E 89.7(3) . . . . ?
C021 N00Q C01T C01U -88.8(4) . . . . ?
C021 C024 C028 C02E -177.4(4) . . . . ?
C021 C024 C02B C02D 177.6(4) . . . . ?
C022 C01W C01Z C01F -0.1(5) . . . . ?
C024 C028 C02E C02F -0.9(8) . . . . ?
C024 C02B C02D C02F 0.1(8) . . . . ?
C025 C020 C027 C02G -0.2(6) . . . . ?
C025 C1 C2 C02G 1.4(8) . . . . ?
C026 C01S C02A C02I -1.1(7) . . . . ?
C026 C02H C02J C02I -2.7(11) . . . . ?
C027 C020 C025 C1 0.0(5) . . . . ?
C027 C02G C2 C1 -1.6(9) . . . . ?
C028 C024 C02B C02D -0.3(7) . . . . ?
C028 C02E C02F C02D 0.7(9) . . . . ?
C02A C01S C026 C02H 0.7(7) . . . . ?
C02A C02I C02J C02H 2.2(11) . . . . ?
C02B C024 C028 C02E 0.7(7) . . . . ?
C02B C02D C02F C02E -0.3(9) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.141 -0.093 0.153 61.7 12.8 ?
2 -0.141 0.093 0.847 61.7 12.7 ?
3 0.500 0.500 1.000 21.0 0.3 ?
