#------------------------------------------------------------------------------
#$Date: 2020-04-21 02:36:04 +0300 (Tue, 21 Apr 2020) $
#$Revision: 250963 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/03/7240345.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_7240345
loop_
_publ_author_name
'Pereira Copetti, João Pedro'
'Salbego, Paulo Roberto dos Santos'
'Orlando, Tainára'
'Rosa, Jéssica Maria Luis'
'Fiss, Gabriela Fehn'
'Gomes de Oliveira, João Paulo'
'de Almeida Vasconcellos, Mário Luiz Araújo'
'Zanatta, Nilo'
'Bonacorso, Helio Gauze'
'Martins, Marcos A. P.'
_publ_section_title
;
 Substituent Effects in the Crystallization Mechanisms of
 7-chloro-4-substituted-Quinolines
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00214C
_journal_year                    2020
_chemical_absolute_configuration none
_chemical_formula_moiety         'C12 H12 Cl N O2'
_chemical_formula_sum            'C12 H12 Cl N O2'
_chemical_formula_weight         237.68
_chemical_melting_point          ?
_chemical_name_common            Chloroquinolin
_chemical_name_systematic        3-((7-chloroquinolin-4-yl)oxy)propan-1-ol
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-04-10 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.4385(6)
_cell_length_b                   4.8748(2)
_cell_length_c                   25.7168(9)
_cell_measurement_reflns_used    9130
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.616
_cell_measurement_theta_min      3.873
_cell_volume                     2186.16(14)
_computing_cell_refinement       'BRUKER SANT'
_computing_data_collection       'BRUKER APEX-III'
_computing_data_reduction        'BRUKER SOFTWARE'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.883
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            26505
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.830
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.939
_diffrn_reflns_theta_min         2.336
_diffrn_source                   'Fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.332
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption 
correction. Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & 
Stalke D., J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.262
_exptl_crystal_size_min          0.140
_exptl_transmission_factor_max   none
_exptl_transmission_factor_min   none
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details
;
 Flack x determined using 2368 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.033(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5734
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0266
_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)+(0.0393P)²+0.5525P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0696
_reflns_Friedel_coverage         0.843
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.775
_reflns_number_gt                5430
_reflns_number_total             5734
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00214c2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'none' was changed to '?'
-- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7240345
_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.
;
_shelx_estimated_absorpt_t_min   0.7127
_shelx_estimated_absorpt_t_max   0.7461
_exptl_absorpt_special_details   none
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, 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
Cl1 Cl 0.79446(3) -0.21496(11) 0.77343(2) 0.02034(12) Uani 1 1 d . . . . .
Cl2 Cl 0.54849(3) -0.22401(10) 0.22623(2) 0.01998(12) Uani 1 1 d . . . . .
O41 O 0.63188(7) 0.6720(3) 0.61048(6) 0.0149(3) Uani 1 1 d . . . . .
O45 O 0.44115(9) 0.7009(4) 0.55969(7) 0.0227(4) Uani 1 1 d . . . . .
H45 H 0.403799 0.606833 0.567271 0.034 Uiso 1 1 calc R U . . .
N1 N 0.81467(9) 0.1324(4) 0.58758(7) 0.0151(3) Uani 1 1 d . . . . .
O41' O 0.38467(7) 0.6668(3) 0.38760(5) 0.0149(3) Uani 1 1 d . . . . .
O45' O 0.19613(8) 0.6906(4) 0.44056(7) 0.0206(3) Uani 1 1 d . . . . .
H45' H 0.158771 0.594822 0.433832 0.031 Uiso 1 1 calc R U . . .
C8 C 0.76316(10) -0.0120(4) 0.72210(7) 0.0147(3) Uani 1 1 d . . . . .
C7 C 0.70214(10) 0.1712(4) 0.73116(8) 0.0158(3) Uani 1 1 d . . . . .
H7 H 0.678781 0.178844 0.763634 0.019 Uiso 1 1 calc R U . . .
C6 C 0.67764(11) 0.3373(4) 0.69179(8) 0.0155(4) Uani 1 1 d . . . . .
H6 H 0.636733 0.456093 0.697386 0.019 Uiso 1 1 calc R U . . .
C5 C 0.71396(10) 0.3306(4) 0.64240(7) 0.0123(3) Uani 1 1 d . . . . .
C4 C 0.69128(10) 0.5041(4) 0.60037(7) 0.0131(3) Uani 1 1 d . . . . .
C42 C 0.60432(10) 0.8441(4) 0.56871(7) 0.0143(4) Uani 1 1 d . . . . .
H42A H 0.587485 0.732317 0.539670 0.017 Uiso 1 1 calc R U . . .
H42B H 0.644790 0.965176 0.556758 0.017 Uiso 1 1 calc R U . . .
C43 C 0.53777(10) 1.0101(4) 0.59007(8) 0.0154(4) Uani 1 1 d . . . . .
H43A H 0.522163 1.143413 0.564154 0.018 Uiso 1 1 calc R U . . .
H43B H 0.555020 1.110196 0.620496 0.018 Uiso 1 1 calc R U . . .
C44 C 0.46866(11) 0.8365(5) 0.60493(8) 0.0153(4) Uani 1 1 d . . . . .
H44A H 0.483184 0.702545 0.631021 0.018 Uiso 1 1 calc R U . . .
H44B H 0.428723 0.952259 0.619351 0.018 Uiso 1 1 calc R U . . .
C10 C 0.77565(10) 0.1464(4) 0.63404(8) 0.0127(3) Uani 1 1 d . . . . .
C2 C 0.79192(11) 0.3004(5) 0.55062(10) 0.0162(4) Uani 1 1 d . . . . .
H2 H 0.818617 0.294241 0.519340 0.019 Uiso 1 1 calc R U . . .
C3 C 0.73079(10) 0.4890(4) 0.55406(8) 0.0150(4) Uani 1 1 d . . . . .
H3 H 0.717583 0.599518 0.525984 0.018 Uiso 1 1 calc R U . . .
C9 C 0.79897(10) -0.0288(4) 0.67476(8) 0.0142(4) Uani 1 1 d . . . . .
H9 H 0.838310 -0.154656 0.669523 0.017 Uiso 1 1 calc R U . . .
C8' C 0.51735(10) -0.0182(4) 0.27710(8) 0.0143(3) Uani 1 1 d . . . . .
C7' C 0.45548(10) 0.1615(4) 0.26790(8) 0.0160(4) Uani 1 1 d . . . . .
H7' H 0.431763 0.165920 0.235517 0.019 Uiso 1 1 calc R U . . .
C6' C 0.43072(10) 0.3292(4) 0.30705(8) 0.0146(4) Uani 1 1 d . . . . .
H6' H 0.389176 0.445175 0.301475 0.018 Uiso 1 1 calc R U . . .
C5' C 0.46791(10) 0.3277(4) 0.35615(7) 0.0123(3) Uani 1 1 d . . . . .
C4' C 0.44529(10) 0.5033(4) 0.39777(7) 0.0129(3) Uani 1 1 d . . . . .
C42' C 0.35736(10) 0.8416(4) 0.42920(8) 0.0143(4) Uani 1 1 d . . . . .
H42C H 0.397701 0.964883 0.440529 0.017 Uiso 1 1 calc R U . . .
H42D H 0.341152 0.731740 0.458666 0.017 Uiso 1 1 calc R U . . .
C43' C 0.29028(10) 1.0031(4) 0.40763(8) 0.0143(3) Uani 1 1 d . . . . .
H43C H 0.306675 1.098426 0.376441 0.017 Uiso 1 1 calc R U . . .
H43D H 0.275055 1.140320 0.432916 0.017 Uiso 1 1 calc R U . . .
C44' C 0.22132(12) 0.8254(5) 0.39461(8) 0.0160(4) Uani 1 1 d . . . . .
H44C H 0.180349 0.938409 0.380753 0.019 Uiso 1 1 calc R U . . .
H44D H 0.235240 0.690799 0.368486 0.019 Uiso 1 1 calc R U . . .
C10' C 0.53043(10) 0.1470(4) 0.36461(7) 0.0126(3) Uani 1 1 d . . . . .
C9' C 0.55392(10) -0.0309(4) 0.32415(8) 0.0144(4) Uani 1 1 d . . . . .
H9' H 0.593693 -0.154914 0.329454 0.017 Uiso 1 1 calc R U . . .
N1' N 0.57012(9) 0.1393(3) 0.41092(7) 0.0149(3) Uani 1 1 d . . . . .
C2' C 0.54722(11) 0.3096(5) 0.44757(9) 0.0161(4) Uani 1 1 d . . . . .
H2' H 0.574549 0.308020 0.478624 0.019 Uiso 1 1 calc R U . . .
C3' C 0.48516(10) 0.4938(4) 0.44406(7) 0.0145(3) Uani 1 1 d . . . . .
H3' H 0.471576 0.605030 0.471962 0.017 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 0.0033 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C4 O41 C42 117.75(14) . . ?
C44 O45 H45 109.5 . . ?
C2 N1 C10 116.55(17) . . ?
C4' O41' C42' 117.50(14) . . ?
C44' O45' H45' 109.5 . . ?
C9 C8 C7 121.94(17) . . ?
C9 C8 Cl1 119.84(14) . . ?
C7 C8 Cl1 118.20(15) . . ?
C6 C7 C8 119.34(18) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C7 C6 C5 120.68(17) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C10 C5 C6 119.25(17) . . ?
C10 C5 C4 118.07(16) . . ?
C6 C5 C4 122.68(17) . . ?
O41 C4 C3 125.78(17) . . ?
O41 C4 C5 115.29(16) . . ?
C3 C4 C5 118.93(16) . . ?
O41 C42 C43 107.15(15) . . ?
O41 C42 H42A 110.3 . . ?
C43 C42 H42A 110.3 . . ?
O41 C42 H42B 110.3 . . ?
C43 C42 H42B 110.3 . . ?
H42A C42 H42B 108.5 . . ?
C42 C43 C44 113.59(16) . . ?
C42 C43 H43A 108.8 . . ?
C44 C43 H43A 108.8 . . ?
C42 C43 H43B 108.8 . . ?
C44 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
O45 C44 C43 108.69(16) . . ?
O45 C44 H44A 110.0 . . ?
C43 C44 H44A 110.0 . . ?
O45 C44 H44B 110.0 . . ?
C43 C44 H44B 110.0 . . ?
H44A C44 H44B 108.3 . . ?
N1 C10 C9 118.14(16) . . ?
N1 C10 C5 122.55(17) . . ?
C9 C10 C5 119.32(17) . . ?
N1 C2 C3 126.0(2) . . ?
N1 C2 H2 117.0 . . ?
C3 C2 H2 117.0 . . ?
C4 C3 C2 117.85(18) . . ?
C4 C3 H3 121.1 . . ?
C2 C3 H3 121.1 . . ?
C8 C9 C10 119.44(17) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C9' C8' C7' 122.21(17) . . ?
C9' C8' Cl2 119.61(14) . . ?
C7' C8' Cl2 118.17(15) . . ?
C6' C7' C8' 119.32(17) . . ?
C6' C7' H7' 120.3 . . ?
C8' C7' H7' 120.3 . . ?
C7' C6' C5' 120.52(17) . . ?
C7' C6' H6' 119.7 . . ?
C5' C6' H6' 119.7 . . ?
C10' C5' C6' 119.39(17) . . ?
C10' C5' C4' 118.04(16) . . ?
C6' C5' C4' 122.57(17) . . ?
O41' C4' C3' 125.60(16) . . ?
O41' C4' C5' 115.18(16) . . ?
C3' C4' C5' 119.22(16) . . ?
O41' C42' C43' 106.80(15) . . ?
O41' C42' H42C 110.4 . . ?
C43' C42' H42C 110.4 . . ?
O41' C42' H42D 110.4 . . ?
C43' C42' H42D 110.4 . . ?
H42C C42' H42D 108.6 . . ?
C42' C43' C44' 113.30(16) . . ?
C42' C43' H43C 108.9 . . ?
C44' C43' H43C 108.9 . . ?
C42' C43' H43D 108.9 . . ?
C44' C43' H43D 108.9 . . ?
H43C C43' H43D 107.7 . . ?
O45' C44' C43' 108.96(16) . . ?
O45' C44' H44C 109.9 . . ?
C43' C44' H44C 109.9 . . ?
O45' C44' H44D 109.9 . . ?
C43' C44' H44D 109.9 . . ?
H44C C44' H44D 108.3 . . ?
N1' C10' C9' 118.25(16) . . ?
N1' C10' C5' 122.39(17) . . ?
C9' C10' C5' 119.36(17) . . ?
C8' C9' C10' 119.15(16) . . ?
C8' C9' H9' 120.4 . . ?
C10' C9' H9' 120.4 . . ?
C2' N1' C10' 116.66(16) . . ?
N1' C2' C3' 126.0(2) . . ?
N1' C2' H2' 117.0 . . ?
C3' C2' H2' 117.0 . . ?
C4' C3' C2' 117.63(18) . . ?
C4' C3' H3' 121.2 . . ?
C2' C3' H3' 121.2 . . ?
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
Cl1 C8 1.738(2) . ?
Cl2 C8' 1.736(2) . ?
O41 C4 1.345(2) . ?
O41 C42 1.445(2) . ?
O45 C44 1.422(3) . ?
O45 H45 0.8200 . ?
N1 C2 1.316(3) . ?
N1 C10 1.377(2) . ?
O41' C4' 1.349(2) . ?
O41' C42' 1.448(2) . ?
O45' C44' 1.422(3) . ?
O45' H45' 0.8200 . ?
C8 C9 1.371(3) . ?
C8 C7 1.409(3) . ?
C7 C6 1.365(3) . ?
C7 H7 0.9300 . ?
C6 C5 1.420(3) . ?
C6 H6 0.9300 . ?
C5 C10 1.418(3) . ?
C5 C4 1.428(3) . ?
C4 C3 1.378(3) . ?
C42 C43 1.518(2) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.521(3) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C10 C9 1.411(3) . ?
C2 C3 1.410(3) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C9 H9 0.9300 . ?
C8' C9' 1.369(3) . ?
C8' C7' 1.410(3) . ?
C7' C6' 1.367(3) . ?
C7' H7' 0.9300 . ?
C6' C5' 1.419(3) . ?
C6' H6' 0.9300 . ?
C5' C10' 1.419(3) . ?
C5' C4' 1.426(2) . ?
C4' C3' 1.379(2) . ?
C42' C43' 1.515(2) . ?
C42' H42C 0.9700 . ?
C42' H42D 0.9700 . ?
C43' C44' 1.519(3) . ?
C43' H43C 0.9700 . ?
C43' H43D 0.9700 . ?
C44' H44C 0.9700 . ?
C44' H44D 0.9700 . ?
C10' N1' 1.378(2) . ?
C10' C9' 1.415(3) . ?
C9' H9' 0.9300 . ?
N1' C2' 1.318(3) . ?
C2' C3' 1.409(3) . ?
C2' H2' 0.9300 . ?
C3' H3' 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O45 H45 N1 0.82 2.01 2.832(2) 177.9 4_455 yes
O45' H45' N1' 0.82 2.01 2.828(2) 175.1 4_455 yes
C3 H3 O45' 0.93 2.45 3.365(3) 167.2 4_565 yes
C3' H3' O45 0.93 2.36 3.233(3) 155.3 . yes
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
C9 C8 C7 C6 0.0(3) . . . . ?
Cl1 C8 C7 C6 178.52(15) . . . . ?
C8 C7 C6 C5 -1.2(3) . . . . ?
C7 C6 C5 C10 0.8(3) . . . . ?
C7 C6 C5 C4 -178.81(18) . . . . ?
C42 O41 C4 C3 2.9(3) . . . . ?
C42 O41 C4 C5 -177.46(15) . . . . ?
C10 C5 C4 O41 179.25(16) . . . . ?
C6 C5 C4 O41 -1.1(3) . . . . ?
C10 C5 C4 C3 -1.1(3) . . . . ?
C6 C5 C4 C3 178.49(17) . . . . ?
C4 O41 C42 C43 179.75(15) . . . . ?
O41 C42 C43 C44 -65.4(2) . . . . ?
C42 C43 C44 O45 -61.5(2) . . . . ?
C2 N1 C10 C9 -179.37(17) . . . . ?
C2 N1 C10 C5 0.0(3) . . . . ?
C6 C5 C10 N1 -178.60(17) . . . . ?
C4 C5 C10 N1 1.0(3) . . . . ?
C6 C5 C10 C9 0.8(3) . . . . ?
C4 C5 C10 C9 -179.57(16) . . . . ?
C10 N1 C2 C3 -1.1(3) . . . . ?
O41 C4 C3 C2 179.81(18) . . . . ?
C5 C4 C3 C2 0.2(3) . . . . ?
N1 C2 C3 C4 1.0(3) . . . . ?
C7 C8 C9 C10 1.6(3) . . . . ?
Cl1 C8 C9 C10 -176.89(14) . . . . ?
N1 C10 C9 C8 177.47(17) . . . . ?
C5 C10 C9 C8 -2.0(3) . . . . ?
C9' C8' C7' C6' -0.1(3) . . . . ?
Cl2 C8' C7' C6' -178.88(15) . . . . ?
C8' C7' C6' C5' 1.5(3) . . . . ?
C7' C6' C5' C10' -1.0(3) . . . . ?
C7' C6' C5' C4' 178.53(18) . . . . ?
C42' O41' C4' C3' -2.0(3) . . . . ?
C42' O41' C4' C5' 177.64(15) . . . . ?
C10' C5' C4' O41' -178.89(16) . . . . ?
C6' C5' C4' O41' 1.5(3) . . . . ?
C10' C5' C4' C3' 0.8(3) . . . . ?
C6' C5' C4' C3' -178.77(17) . . . . ?
C4' O41' C42' C43' 179.55(15) . . . . ?
O41' C42' C43' C44' 66.38(19) . . . . ?
C42' C43' C44' O45' 60.0(2) . . . . ?
C6' C5' C10' N1' 178.56(16) . . . . ?
C4' C5' C10' N1' -1.0(3) . . . . ?
C6' C5' C10' C9' -0.8(3) . . . . ?
C4' C5' C10' C9' 179.62(16) . . . . ?
C7' C8' C9' C10' -1.7(3) . . . . ?
Cl2 C8' C9' C10' 177.03(13) . . . . ?
N1' C10' C9' C8' -177.23(16) . . . . ?
C5' C10' C9' C8' 2.2(3) . . . . ?
C9' C10' N1' C2' 179.34(17) . . . . ?
C5' C10' N1' C2' 0.0(3) . . . . ?
C10' N1' C2' C3' 1.4(3) . . . . ?
O41' C4' C3' C2' -179.97(18) . . . . ?
C5' C4' C3' C2' 0.4(3) . . . . ?
N1' C2' C3' C4' -1.6(3) . . . . ?
