#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:25:17 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289395 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/04/1570429.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_1570429
loop_
_publ_author_name
'Mazzarella, Daniele'
'Bortolato, Tommaso'
'Pelosi, Giorgio'
'Dell'Amico, Luca'
_publ_section_title
;
 Photocatalytic (3 + 2) dipolar cycloadditions of aziridines driven by
 visible-light.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              271
_journal_page_last               277
_journal_paper_doi               10.1039/d3sc05997a
_journal_volume                  15
_journal_year                    2023
_chemical_formula_moiety         'C32 H27 F N2 O2'
_chemical_formula_sum            'C32 H27 F N2 O2'
_chemical_formula_weight         490.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2023-06-05
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-07-31 deposited with the CCDC.	2023-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.0570(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.6910(6)
_cell_length_b                   6.63290(10)
_cell_length_c                   25.7816(5)
_cell_measurement_reflns_used    6827
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      71.687
_cell_measurement_theta_min      3.010
_cell_volume                     5022.74(16)
_computing_cell_refinement       SHELXT
_computing_data_reduction        SHELXT
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      200.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            34917
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.219
_diffrn_reflns_theta_min         3.009
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0997 before and 0.0717 after correction.
The Ratio of minimum to maximum transmission is 0.8611.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_refine_diff_density_max         0.166
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         4942
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0412
_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)+(0.0505P)²+1.4080P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1059
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3626
_reflns_number_total             4942
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc05997a2.cif
_cod_data_source_block           cu_tbr472_0m
_cod_depositor_comments
'Adding full bibliography for 1570429--1570431.cif.'
_cod_original_cell_volume        5022.73(16)
_cod_database_code               1570429
_shelx_shelxl_version_number     2019/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
F001 F 0.29781(4) -0.25555(18) 0.84136(6) 0.0638(4) Uani 1 1 d . . . . .
O002 O 0.41643(4) 0.03328(18) 0.65374(5) 0.0420(3) Uani 1 1 d . . . . .
O003 O 0.35955(4) 0.60862(18) 0.55758(5) 0.0394(3) Uani 1 1 d . . . . .
N004 N 0.38036(4) 0.2946(2) 0.59579(5) 0.0291(3) Uani 1 1 d . . . . .
N005 N 0.36417(4) 0.43428(19) 0.71879(5) 0.0266(3) Uani 1 1 d . . . . .
C006 C 0.42430(5) 0.3781(2) 0.68913(6) 0.0260(3) Uani 1 1 d . . . . .
C007 C 0.40760(5) 0.2110(2) 0.64638(6) 0.0284(3) Uani 1 1 d . . . . .
C008 C 0.44486(5) 0.4245(2) 0.79379(6) 0.0283(3) Uani 1 1 d . . . . .
C009 C 0.36356(5) 0.6158(2) 0.68590(6) 0.0268(3) Uani 1 1 d . . . . .
C00A C 0.40999(5) 0.3433(2) 0.73933(6) 0.0261(3) Uani 1 1 d . . . . .
C00B C 0.31617(5) 0.6623(2) 0.64390(6) 0.0289(3) Uani 1 1 d . . . . .
C00C C 0.39900(5) 0.5668(2) 0.65879(6) 0.0265(3) Uani 1 1 d . . . . .
C00D C 0.37717(5) 0.5028(2) 0.59828(6) 0.0294(3) Uani 1 1 d . . . . .
C00E C 0.33268(5) 0.2705(3) 0.78265(7) 0.0317(4) Uani 1 1 d . . . . .
C00F C 0.38854(5) 0.1564(3) 0.51051(6) 0.0326(4) Uani 1 1 d . . . . .
C00G C 0.34379(6) 0.4653(3) 0.76067(7) 0.0321(4) Uani 1 1 d . . . . .
C00H C 0.46234(5) 0.6206(3) 0.79936(7) 0.0345(4) Uani 1 1 d . . . . .
C00I C 0.46171(5) 0.2958(3) 0.83980(7) 0.0351(4) Uani 1 1 d . . . . .
C00J C 0.35846(6) 0.1790(3) 0.54391(7) 0.0361(4) Uani 1 1 d . . . . .
C00K C 0.30420(6) 0.1308(3) 0.74617(7) 0.0372(4) Uani 1 1 d . . . . .
C00L C 0.41066(6) -0.0251(3) 0.51181(7) 0.0387(4) Uani 1 1 d . . . . .
C00M C 0.28574(6) 0.5096(3) 0.61801(7) 0.0379(4) Uani 1 1 d . . . . .
C00N C 0.30376(6) 0.8603(3) 0.62823(7) 0.0383(4) Uani 1 1 d . . . . .
C00O C 0.39437(6) 0.3141(3) 0.47829(7) 0.0392(4) Uani 1 1 d . . . . .
C00P C 0.49541(6) 0.3597(3) 0.88973(7) 0.0415(4) Uani 1 1 d . . . . .
C00Q C 0.30888(6) -0.0811(3) 0.82158(8) 0.0438(5) Uani 1 1 d . . . . .
C00R C 0.51197(6) 0.5531(3) 0.89453(7) 0.0414(4) Uani 1 1 d . . . . .
C00S C 0.43846(6) -0.0489(3) 0.48140(8) 0.0445(5) Uani 1 1 d . . . . .
C00T C 0.49538(6) 0.6847(3) 0.84958(8) 0.0394(4) Uani 1 1 d . . . . .
C00U C 0.42250(7) 0.2898(3) 0.44841(8) 0.0448(5) Uani 1 1 d . . . . .
C00V C 0.44438(7) 0.1090(3) 0.44997(8) 0.0447(5) Uani 1 1 d . . . . .
C00W C 0.34861(6) 0.2296(3) 0.83948(8) 0.0440(5) Uani 1 1 d . . . . .
C00X C 0.29187(6) -0.0462(3) 0.76523(8) 0.0421(4) Uani 1 1 d . . . . .
C00Y C 0.23180(7) 0.7516(4) 0.56089(9) 0.0556(6) Uani 1 1 d . . . . .
C00Z C 0.33673(7) 0.0522(3) 0.85953(8) 0.0501(5) Uani 1 1 d . . . . .
C010 C 0.24371(7) 0.5544(4) 0.57680(8) 0.0497(5) Uani 1 1 d . . . . .
C011 C 0.26178(7) 0.9042(4) 0.58670(9) 0.0520(5) Uani 1 1 d . . . . .
H00C H 0.4190(6) 0.683(3) 0.6620(7) 0.029(4) Uiso 1 1 d . . . . .
H00A H 0.4066(5) 0.193(3) 0.7455(6) 0.025(4) Uiso 1 1 d . . . . .
H006 H 0.4577(6) 0.390(2) 0.7009(7) 0.030(4) Uiso 1 1 d . . . . .
H009 H 0.3747(5) 0.741(2) 0.7110(7) 0.028(4) Uiso 1 1 d . . . . .
H00I H 0.4494(6) 0.153(3) 0.8356(7) 0.036(5) Uiso 1 1 d . . . . .
H00E H 0.3508(6) 0.043(3) 0.5562(8) 0.045(5) Uiso 1 1 d . . . . .
H00B H 0.3637(6) 0.555(3) 0.7923(8) 0.038(5) Uiso 1 1 d . . . . .
H00D H 0.3159(6) 0.545(3) 0.7423(7) 0.033(4) Uiso 1 1 d . . . . .
H00M H 0.2941(7) 0.368(3) 0.6298(8) 0.048(6) Uiso 1 1 d . . . . .
H00R H 0.5348(6) 0.596(3) 0.9305(8) 0.040(5) Uiso 1 1 d . . . . .
H00N H 0.3242(7) 0.969(3) 0.6475(8) 0.046(5) Uiso 1 1 d . . . . .
H00T H 0.5076(7) 0.820(3) 0.8511(8) 0.044(5) Uiso 1 1 d . . . . .
H00W H 0.3686(8) 0.329(3) 0.8664(9) 0.057(6) Uiso 1 1 d . . . . .
H00K H 0.2929(6) 0.160(3) 0.7060(8) 0.045(5) Uiso 1 1 d . . . . .
H00F H 0.3305(6) 0.253(3) 0.5223(8) 0.036(5) Uiso 1 1 d . . . . .
H00O H 0.3781(7) 0.446(3) 0.4767(8) 0.045(5) Uiso 1 1 d . . . . .
H00U H 0.4258(7) 0.400(3) 0.4263(9) 0.055(6) Uiso 1 1 d . . . . .
H011 H 0.2531(8) 1.049(4) 0.5760(9) 0.061(6) Uiso 1 1 d . . . . .
H00S H 0.4534(7) -0.182(3) 0.4817(9) 0.058(6) Uiso 1 1 d . . . . .
H00L H 0.4058(7) -0.135(3) 0.5335(8) 0.047(5) Uiso 1 1 d . . . . .
H00P H 0.5067(7) 0.263(3) 0.9215(9) 0.059(6) Uiso 1 1 d . . . . .
H00X H 0.2718(7) -0.145(3) 0.7397(9) 0.054(6) Uiso 1 1 d . . . . .
H00V H 0.4631(8) 0.092(3) 0.4280(9) 0.061(6) Uiso 1 1 d . . . . .
H00H H 0.4524(7) 0.708(3) 0.7681(8) 0.044(5) Uiso 1 1 d . . . . .
H010 H 0.2243(8) 0.443(3) 0.5598(10) 0.063(7) Uiso 1 1 d . . . . .
H00Y H 0.2022(8) 0.778(4) 0.5313(10) 0.073(7) Uiso 1 1 d . . . . .
H00Z H 0.3467(8) 0.026(4) 0.9001(11) 0.076(7) Uiso 1 1 d . . . . .
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'
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
C007 N004 C00D 112.71(13) . . ?
C007 N004 C00J 124.33(14) . . ?
C00D N004 C00J 122.91(14) . . ?
C009 N005 C00A 109.90(11) . . ?
C00G N005 C009 113.35(12) . . ?
C00G N005 C00A 116.09(12) . . ?
C007 C006 C00A 111.71(12) . . ?
C007 C006 C00C 104.70(12) . . ?
C007 C006 H006 108.9(10) . . ?
C00A C006 H006 111.9(9) . . ?
C00C C006 C00A 106.76(12) . . ?
C00C C006 H006 112.7(10) . . ?
O002 C007 N004 124.37(15) . . ?
O002 C007 C006 127.08(14) . . ?
N004 C007 C006 108.54(13) . . ?
C00H C008 C00A 123.06(14) . . ?
C00I C008 C00A 118.79(15) . . ?
C00I C008 C00H 118.10(15) . . ?
N005 C009 C00B 111.94(13) . . ?
N005 C009 C00C 103.43(12) . . ?
N005 C009 H009 111.7(9) . . ?
C00B C009 C00C 114.06(12) . . ?
C00B C009 H009 107.4(9) . . ?
C00C C009 H009 108.3(9) . . ?
N005 C00A C006 101.41(11) . . ?
N005 C00A C008 117.54(13) . . ?
N005 C00A H00A 108.0(9) . . ?
C006 C00A H00A 110.8(9) . . ?
C008 C00A C006 112.40(12) . . ?
C008 C00A H00A 106.5(9) . . ?
C00M C00B C009 121.25(15) . . ?
C00M C00B C00N 118.84(15) . . ?
C00N C00B C009 119.78(15) . . ?
C006 C00C C009 105.49(12) . . ?
C006 C00C H00C 113.6(10) . . ?
C009 C00C H00C 110.5(10) . . ?
C00D C00C C006 104.25(12) . . ?
C00D C00C C009 113.13(12) . . ?
C00D C00C H00C 109.8(10) . . ?
O003 C00D N004 123.70(15) . . ?
O003 C00D C00C 127.97(15) . . ?
N004 C00D C00C 108.33(13) . . ?
C00K C00E C00G 120.23(15) . . ?
C00W C00E C00G 121.51(16) . . ?
C00W C00E C00K 118.19(16) . . ?
C00L C00F C00J 119.53(16) . . ?
C00L C00F C00O 119.19(16) . . ?
C00O C00F C00J 121.28(16) . . ?
N005 C00G C00E 112.75(14) . . ?
N005 C00G H00B 111.2(10) . . ?
N005 C00G H00D 106.6(10) . . ?
C00E C00G H00B 111.4(10) . . ?
C00E C00G H00D 110.2(10) . . ?
H00B C00G H00D 104.3(14) . . ?
C008 C00H H00H 119.4(12) . . ?
C00T C00H C008 120.64(17) . . ?
C00T C00H H00H 119.9(12) . . ?
C008 C00I H00I 118.1(10) . . ?
C00P C00I C008 121.01(17) . . ?
C00P C00I H00I 120.9(10) . . ?
N004 C00J C00F 112.73(13) . . ?
N004 C00J H00E 105.4(11) . . ?
N004 C00J H00F 105.8(10) . . ?
C00F C00J H00E 111.5(11) . . ?
C00F C00J H00F 110.7(10) . . ?
H00E C00J H00F 110.6(15) . . ?
C00E C00K H00K 118.1(12) . . ?
C00X C00K C00E 121.66(17) . . ?
C00X C00K H00K 120.2(12) . . ?
C00F C00L C00S 120.40(17) . . ?
C00F C00L H00L 118.6(12) . . ?
C00S C00L H00L 121.0(12) . . ?
C00B C00M C010 120.41(18) . . ?
C00B C00M H00M 119.2(12) . . ?
C010 C00M H00M 120.4(12) . . ?
C00B C00N C011 120.49(19) . . ?
C00B C00N H00N 119.5(12) . . ?
C011 C00N H00N 120.0(12) . . ?
C00F C00O H00O 119.8(11) . . ?
C00U C00O C00F 120.08(18) . . ?
C00U C00O H00O 120.2(11) . . ?
C00I C00P H00P 118.4(13) . . ?
C00R C00P C00I 120.07(17) . . ?
C00R C00P H00P 121.5(13) . . ?
F001 C00Q C00X 119.17(18) . . ?
F001 C00Q C00Z 117.96(17) . . ?
C00X C00Q C00Z 122.86(18) . . ?
C00P C00R C00T 120.01(16) . . ?
C00P C00R H00R 118.4(11) . . ?
C00T C00R H00R 121.5(11) . . ?
C00L C00S H00S 119.6(12) . . ?
C00V C00S C00L 120.00(19) . . ?
C00V C00S H00S 120.4(12) . . ?
C00H C00T H00T 118.0(11) . . ?
C00R C00T C00H 120.15(18) . . ?
C00R C00T H00T 121.8(11) . . ?
C00O C00U H00U 118.6(13) . . ?
C00V C00U C00O 120.33(18) . . ?
C00V C00U H00U 121.1(13) . . ?
C00S C00V H00V 120.2(13) . . ?
C00U C00V C00S 120.00(18) . . ?
C00U C00V H00V 119.7(13) . . ?
C00E C00W C00Z 121.07(18) . . ?
C00E C00W H00W 119.5(13) . . ?
C00Z C00W H00W 119.4(13) . . ?
C00K C00X H00X 121.9(12) . . ?
C00Q C00X C00K 118.02(18) . . ?
C00Q C00X H00X 120.1(13) . . ?
C010 C00Y H00Y 118.4(14) . . ?
C011 C00Y C010 119.41(18) . . ?
C011 C00Y H00Y 122.2(14) . . ?
C00Q C00Z C00W 118.19(18) . . ?
C00Q C00Z H00Z 120.6(15) . . ?
C00W C00Z H00Z 121.2(15) . . ?
C00M C010 H010 116.8(14) . . ?
C00Y C010 C00M 120.5(2) . . ?
C00Y C010 H010 122.7(14) . . ?
C00N C011 H011 119.6(13) . . ?
C00Y C011 C00N 120.4(2) . . ?
C00Y C011 H011 120.0(13) . . ?
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
F001 C00Q 1.363(2) . ?
O002 C007 1.2101(19) . ?
O003 C00D 1.2106(19) . ?
N004 C007 1.381(2) . ?
N004 C00D 1.388(2) . ?
N004 C00J 1.470(2) . ?
N005 C009 1.4683(19) . ?
N005 C00A 1.4750(18) . ?
N005 C00G 1.466(2) . ?
C006 C007 1.511(2) . ?
C006 C00A 1.541(2) . ?
C006 C00C 1.533(2) . ?
C006 H006 0.990(17) . ?
C008 C00A 1.522(2) . ?
C008 C00H 1.400(2) . ?
C008 C00I 1.395(2) . ?
C009 C00B 1.517(2) . ?
C009 C00C 1.564(2) . ?
C009 H009 1.028(17) . ?
C00A H00A 1.024(17) . ?
C00B C00M 1.385(2) . ?
C00B C00N 1.387(2) . ?
C00C C00D 1.511(2) . ?
C00C H00C 0.982(18) . ?
C00E C00G 1.505(2) . ?
C00E C00K 1.386(2) . ?
C00E C00W 1.386(2) . ?
C00F C00J 1.513(2) . ?
C00F C00L 1.388(2) . ?
C00F C00O 1.390(2) . ?
C00G H00B 1.016(19) . ?
C00G H00D 0.985(18) . ?
C00H C00T 1.391(2) . ?
C00H H00H 0.95(2) . ?
C00I C00P 1.394(2) . ?
C00I H00I 1.012(19) . ?
C00J H00E 1.01(2) . ?
C00J H00F 0.984(19) . ?
C00K C00X 1.384(3) . ?
C00K H00K 0.980(19) . ?
C00L C00S 1.391(3) . ?
C00L H00L 0.96(2) . ?
C00M C010 1.389(3) . ?
C00M H00M 0.99(2) . ?
C00N C011 1.390(3) . ?
C00N H00N 0.97(2) . ?
C00O C00U 1.389(3) . ?
C00O H00O 1.01(2) . ?
C00P C00R 1.374(3) . ?
C00P H00P 1.00(2) . ?
C00Q C00X 1.366(3) . ?
C00Q C00Z 1.367(3) . ?
C00R C00T 1.387(3) . ?
C00R H00R 0.98(2) . ?
C00S C00V 1.379(3) . ?
C00S H00S 1.00(2) . ?
C00T H00T 0.97(2) . ?
C00U C00V 1.378(3) . ?
C00U H00U 0.96(2) . ?
C00V H00V 0.97(2) . ?
C00W C00Z 1.393(3) . ?
C00W H00W 0.99(2) . ?
C00X H00X 0.98(2) . ?
C00Y C010 1.380(3) . ?
C00Y C011 1.377(3) . ?
C00Y H00Y 0.98(2) . ?
C00Z H00Z 0.99(2) . ?
C010 H010 0.96(2) . ?
C011 H011 1.01(2) . ?
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
F001 C00Q C00X C00K -179.01(16) . . . . ?
F001 C00Q C00Z C00W 179.20(17) . . . . ?
N005 C009 C00B C00M -33.8(2) . . . . ?
N005 C009 C00B C00N 150.36(15) . . . . ?
N005 C009 C00C C006 -11.97(15) . . . . ?
N005 C009 C00C C00D 101.36(14) . . . . ?
C006 C00C C00D O003 -167.81(15) . . . . ?
C006 C00C C00D N004 12.14(16) . . . . ?
C007 N004 C00D O003 171.08(15) . . . . ?
C007 N004 C00D C00C -8.87(17) . . . . ?
C007 N004 C00J C00F -88.20(19) . . . . ?
C007 C006 C00A N005 -86.04(14) . . . . ?
C007 C006 C00A C008 147.57(13) . . . . ?
C007 C006 C00C C009 108.57(13) . . . . ?
C007 C006 C00C C00D -10.83(15) . . . . ?
C008 C00H C00T C00R 1.1(3) . . . . ?
C008 C00I C00P C00R 1.2(3) . . . . ?
C009 N005 C00A C006 -37.54(15) . . . . ?
C009 N005 C00A C008 85.38(16) . . . . ?
C009 N005 C00G C00E 164.02(13) . . . . ?
C009 C00B C00M C010 -175.45(17) . . . . ?
C009 C00B C00N C011 175.07(17) . . . . ?
C009 C00C C00D O003 78.1(2) . . . . ?
C009 C00C C00D N004 -101.95(14) . . . . ?
C00A N005 C009 C00B 154.84(12) . . . . ?
C00A N005 C009 C00C 31.60(15) . . . . ?
C00A N005 C00G C00E -67.37(17) . . . . ?
C00A C006 C007 O002 -59.5(2) . . . . ?
C00A C006 C007 N004 121.39(13) . . . . ?
C00A C006 C00C C009 -10.01(15) . . . . ?
C00A C006 C00C C00D -129.41(13) . . . . ?
C00A C008 C00H C00T -177.68(15) . . . . ?
C00A C008 C00I C00P 176.64(15) . . . . ?
C00B C009 C00C C006 -133.80(13) . . . . ?
C00B C009 C00C C00D -20.46(19) . . . . ?
C00B C00M C010 C00Y 0.4(3) . . . . ?
C00B C00N C011 C00Y 0.5(3) . . . . ?
C00C C006 C007 O002 -174.62(16) . . . . ?
C00C C006 C007 N004 6.23(16) . . . . ?
C00C C006 C00A N005 27.86(15) . . . . ?
C00C C006 C00A C008 -98.53(14) . . . . ?
C00C C009 C00B C00M 83.25(19) . . . . ?
C00C C009 C00B C00N -92.64(18) . . . . ?
C00D N004 C007 O002 -177.66(15) . . . . ?
C00D N004 C007 C006 1.52(17) . . . . ?
C00D N004 C00J C00F 89.06(19) . . . . ?
C00E C00K C00X C00Q -0.4(3) . . . . ?
C00E C00W C00Z C00Q 0.0(3) . . . . ?
C00F C00L C00S C00V 0.4(3) . . . . ?
C00F C00O C00U C00V 0.7(3) . . . . ?
C00G N005 C009 C00B -73.44(16) . . . . ?
C00G N005 C009 C00C 163.33(12) . . . . ?
C00G N005 C00A C006 -167.82(13) . . . . ?
C00G N005 C00A C008 -44.89(19) . . . . ?
C00G C00E C00K C00X -177.38(16) . . . . ?
C00G C00E C00W C00Z 177.54(17) . . . . ?
C00H C008 C00A N005 -66.41(19) . . . . ?
C00H C008 C00A C006 50.7(2) . . . . ?
C00H C008 C00I C00P -0.8(2) . . . . ?
C00I C008 C00A N005 116.25(16) . . . . ?
C00I C008 C00A C006 -126.61(15) . . . . ?
C00I C008 C00H C00T -0.3(2) . . . . ?
C00I C00P C00R C00T -0.4(3) . . . . ?
C00J N004 C007 O002 -0.2(2) . . . . ?
C00J N004 C007 C006 179.02(13) . . . . ?
C00J N004 C00D O003 -6.5(2) . . . . ?
C00J N004 C00D C00C 173.59(13) . . . . ?
C00J C00F C00L C00S -179.99(16) . . . . ?
C00J C00F C00O C00U 179.45(16) . . . . ?
C00K C00E C00G N005 -57.0(2) . . . . ?
C00K C00E C00W C00Z 0.6(3) . . . . ?
C00L C00F C00J N004 102.86(18) . . . . ?
C00L C00F C00O C00U -0.8(3) . . . . ?
C00L C00S C00V C00U -0.4(3) . . . . ?
C00M C00B C00N C011 -0.9(3) . . . . ?
C00N C00B C00M C010 0.5(3) . . . . ?
C00O C00F C00J N004 -77.4(2) . . . . ?
C00O C00F C00L C00S 0.2(3) . . . . ?
C00O C00U C00V C00S -0.1(3) . . . . ?
C00P C00R C00T C00H -0.7(3) . . . . ?
C00W C00E C00G N005 126.06(17) . . . . ?
C00W C00E C00K C00X -0.4(3) . . . . ?
C00X C00Q C00Z C00W -0.9(3) . . . . ?
C00Z C00Q C00X C00K 1.1(3) . . . . ?
C010 C00Y C011 C00N 0.3(3) . . . . ?
C011 C00Y C010 C00M -0.7(3) . . . . ?
