#------------------------------------------------------------------------------
#$Date: 2024-07-05 20:39:42 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293203 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/31/7063136.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_7063136
loop_
_publ_author_name
'Zou, Jie'
'Pan, Yi'
'Zhang, Di'
'Zhang, Jie'
'Chen, Weilong'
'Sun, Hongyan'
'Lau, Kai-Chung'
'Luo, Jingdong'
_publ_section_title
;
 From byproducts to NLO-active dyes: catalyst-free transfer hydrogenation
 in the modular synthesis of merocyanines
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8578
_journal_page_last               8588
_journal_paper_doi               10.1039/D4NJ00820K
_journal_volume                  48
_journal_year                    2024
_chemical_formula_sum            'C40 H44 Cl4 N4 O2'
_chemical_formula_weight         754.59
_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
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2023-08-22 deposited with the CCDC.	2024-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                102.5470(10)
_cell_angle_beta                 92.9080(10)
_cell_angle_gamma                106.7020(10)
_cell_formula_units_Z            2
_cell_length_a                   9.0000(2)
_cell_length_b                   10.1845(2)
_cell_length_c                   22.4129(5)
_cell_measurement_reflns_used    6286
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      74.56
_cell_measurement_theta_min      4.07
_cell_volume                     1906.59(7)
_computing_cell_refinement       'Bruker Saint'
_computing_data_collection       'Bruker Apex3'
_computing_data_reduction        'Bruker Saint'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0888
_diffrn_reflns_av_unetI/netI     0.0851
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            25539
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.646
_diffrn_reflns_theta_min         2.034
_diffrn_source                   'micro focus'
_exptl_absorpt_coefficient_mu    3.135
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.5245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_description       plate
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.739
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         7731
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0857
_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)+(0.1949P)²+0.4700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2457
_refine_ls_wR_factor_ref         0.2803
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5471
_reflns_number_total             7731
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj00820k3.cif
_cod_data_source_block           1_a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7063135--7063138.cif.'
_cod_database_code               7063136
_shelx_shelxl_version_number     2016/6
_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.
;
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
Cl1 Cl 0.43740(10) 0.15087(8) 0.43303(4) 0.0464(3) Uani 1 1 d . . . . .
O1 O 0.0977(3) -0.0346(2) 0.66285(11) 0.0423(5) Uani 1 1 d . . . . .
O2 O 0.9435(4) 0.7993(3) 0.13728(16) 0.0656(8) Uani 1 1 d . . . . .
N1 N -0.0900(4) -0.2487(4) 0.75877(18) 0.0601(8) Uani 1 1 d . . . . .
N2 N -0.3742(4) 0.0231(4) 0.73343(16) 0.0558(8) Uani 1 1 d . . . . .
N3 N -0.2435(4) 0.2357(4) 0.6353(2) 0.0647(10) Uani 1 1 d . . . . .
N4 N 0.5178(3) 0.5375(3) 0.22584(14) 0.0441(6) Uani 1 1 d . . . . .
C1 C -0.1052(4) -0.1596(4) 0.73741(17) 0.0459(7) Uani 1 1 d . . . . .
C2 C -0.2650(4) -0.0105(3) 0.72302(16) 0.0429(7) Uani 1 1 d . . . . .
C3 C -0.1530(4) 0.1774(4) 0.63795(17) 0.0445(7) Uani 1 1 d . . . . .
C4 C -0.1301(4) -0.0516(3) 0.71090(15) 0.0397(6) Uani 1 1 d . . . . .
C5 C -0.0287(3) 0.0066(3) 0.67296(14) 0.0359(6) Uani 1 1 d . . . . .
C6 C -0.0361(3) 0.1084(3) 0.63851(14) 0.0363(6) Uani 1 1 d . . . . .
C7 C 0.0868(4) 0.1265(3) 0.60394(14) 0.0369(6) Uani 1 1 d . . . . .
C8 C 0.1850(3) 0.0365(3) 0.61875(14) 0.0365(6) Uani 1 1 d . . . . .
C9 C 0.1898(4) -0.0831(4) 0.56551(17) 0.0468(7) Uani 1 1 d . . . . .
H9A H 0.249739 -0.044107 0.535196 0.070 Uiso 1 1 calc R U . . .
H9B H 0.084226 -0.136600 0.546630 0.070 Uiso 1 1 calc R U . . .
H9C H 0.238644 -0.144746 0.580749 0.070 Uiso 1 1 calc R U . . .
C10 C 0.3445(4) 0.1246(4) 0.65210(18) 0.0496(8) Uani 1 1 d . . . . .
H10A H 0.409049 0.165811 0.623431 0.074 Uiso 1 1 calc R U . . .
H10B H 0.393225 0.065260 0.669207 0.074 Uiso 1 1 calc R U . . .
H10C H 0.333686 0.199402 0.685075 0.074 Uiso 1 1 calc R U . . .
C11 C 0.1150(4) 0.2151(3) 0.56221(15) 0.0390(6) Uani 1 1 d . . . . .
H11 H 0.052941 0.275114 0.561975 0.047 Uiso 1 1 calc R U . . .
C12 C 0.2249(4) 0.2200(3) 0.52244(15) 0.0393(6) Uani 1 1 d . . . . .
H12 H 0.288555 0.161774 0.524093 0.047 Uiso 1 1 calc R U . . .
C13 C 0.2532(4) 0.3037(3) 0.47880(15) 0.0385(6) Uani 1 1 d . . . . .
C14 C 0.1741(4) 0.4161(4) 0.47960(17) 0.0470(8) Uani 1 1 d . . . . .
H14A H 0.073126 0.374384 0.453694 0.056 Uiso 1 1 calc R U . . .
H14B H 0.154248 0.451588 0.521734 0.056 Uiso 1 1 calc R U . . .
C15 C 0.2725(5) 0.5372(4) 0.45655(18) 0.0486(8) Uani 1 1 d . . . . .
H15A H 0.367306 0.587053 0.485562 0.058 Uiso 1 1 calc R U . . .
H15B H 0.213973 0.604075 0.454402 0.058 Uiso 1 1 calc R U . . .
C16 C 0.3176(4) 0.4856(3) 0.39322(17) 0.0438(7) Uani 1 1 d . . . . .
H16A H 0.223664 0.449067 0.363102 0.053 Uiso 1 1 calc R U . . .
H16B H 0.389389 0.565537 0.381343 0.053 Uiso 1 1 calc R U . . .
C17 C 0.3943(4) 0.3714(3) 0.39138(15) 0.0372(6) Uani 1 1 d . . . . .
C18 C 0.3539(4) 0.2877(3) 0.43538(14) 0.0368(6) Uani 1 1 d . . . . .
C19 C 0.5007(4) 0.3498(3) 0.35113(15) 0.0389(6) Uani 1 1 d . . . . .
H19 H 0.543205 0.277936 0.355803 0.047 Uiso 1 1 calc R U . . .
C20 C 0.5577(4) 0.4171(3) 0.30360(15) 0.0393(6) Uani 1 1 d . . . . .
C21 C 0.7088(4) 0.4001(3) 0.27943(15) 0.0383(6) Uani 1 1 d . . . . .
C22 C 0.7738(4) 0.5144(3) 0.24481(15) 0.0379(6) Uani 1 1 d . . . . .
C23 C 0.9305(4) 0.5559(4) 0.23710(17) 0.0461(7) Uani 1 1 d . . . . .
H23 H 0.998911 0.518773 0.256271 0.055 Uiso 1 1 calc R U . . .
C24 C 0.9892(4) 0.6507(4) 0.20181(19) 0.0506(8) Uani 1 1 d . . . . .
H24 H 1.096661 0.678981 0.198162 0.061 Uiso 1 1 calc R U . . .
C25 C 0.8909(4) 0.7036(4) 0.17216(17) 0.0462(7) Uani 1 1 d . . . . .
C26 C 0.7294(4) 0.6637(3) 0.17643(16) 0.0415(7) Uani 1 1 d . . . . .
C27 C 0.6196(18) 0.7095(18) 0.1354(8) 0.047(3) Uani 0.6 1 d D . P A 1
C28 C 0.4518(7) 0.6226(8) 0.1374(3) 0.0482(13) Uani 0.6 1 d D U P A 1
H28A H 0.432911 0.526507 0.112171 0.058 Uiso 0.6 1 calc R U P A 1
H28B H 0.380367 0.664244 0.119417 0.058 Uiso 0.6 1 calc R U P A 1
C29 C 0.4157(9) 0.6151(9) 0.2027(4) 0.0452(16) Uani 0.6 1 d D U P A 1
H29A H 0.438845 0.710423 0.229276 0.054 Uiso 0.6 1 calc R U P A 1
H29B H 0.305043 0.564366 0.202394 0.054 Uiso 0.6 1 calc R U P A 1
C27A C 0.618(3) 0.730(3) 0.1481(11) 0.041(4) Uani 0.4 1 d D U P A 2
C28A C 0.4573(13) 0.6881(16) 0.1712(8) 0.071(3) Uani 0.4 1 d D U P A 2
H28C H 0.460629 0.757307 0.209643 0.086 Uiso 0.4 1 calc R U P A 2
H28D H 0.380164 0.696717 0.141029 0.086 Uiso 0.4 1 calc R U P A 2
C29A C 0.4006(17) 0.5483(17) 0.1825(8) 0.067(3) Uani 0.4 1 d D U P A 2
H29C H 0.300782 0.535901 0.199591 0.081 Uiso 0.4 1 calc R U P A 2
H29D H 0.385226 0.475634 0.144093 0.081 Uiso 0.4 1 calc R U P A 2
C30 C 0.6745(4) 0.5711(3) 0.21448(15) 0.0375(6) Uani 1 1 d . . . . .
C31 C 0.4717(4) 0.4767(4) 0.27271(16) 0.0443(7) Uani 1 1 d . . . . .
H31 H 0.372849 0.475619 0.284703 0.053 Uiso 1 1 calc R U . . .
C32 C 0.6730(5) 0.2552(4) 0.2346(2) 0.0580(10) Uani 1 1 d . . . . .
H32A H 0.766964 0.246812 0.216913 0.087 Uiso 1 1 calc R U . . .
H32B H 0.592401 0.245208 0.202069 0.087 Uiso 1 1 calc R U . . .
H32C H 0.637034 0.181793 0.256509 0.087 Uiso 1 1 calc R U . . .
C33 C 0.8314(4) 0.4121(5) 0.33277(19) 0.0543(9) Uani 1 1 d . . . . .
H33A H 0.921915 0.391795 0.316104 0.081 Uiso 1 1 calc R U . . .
H33B H 0.786384 0.344957 0.356680 0.081 Uiso 1 1 calc R U . . .
H33C H 0.862735 0.507123 0.359017 0.081 Uiso 1 1 calc R U . . .
C34 C 0.648(3) 0.694(3) 0.0673(8) 0.081(5) Uani 0.6 1 d D U P A 1
H34A H 0.564966 0.714149 0.044874 0.122 Uiso 0.6 1 calc R U P A 1
H34B H 0.648573 0.598876 0.049579 0.122 Uiso 0.6 1 calc R U P A 1
H34C H 0.747582 0.760746 0.064633 0.122 Uiso 0.6 1 calc R U P A 1
C35 C 0.636(3) 0.8655(18) 0.1631(13) 0.068(5) Uani 0.6 1 d D U P A 1
H35A H 0.564559 0.894912 0.139115 0.102 Uiso 0.6 1 calc R U P A 1
H35B H 0.742518 0.922868 0.162510 0.102 Uiso 0.6 1 calc R U P A 1
H35C H 0.611965 0.877224 0.205271 0.102 Uiso 0.6 1 calc R U P A 1
C34A C 0.611(3) 0.680(3) 0.0782(10) 0.074(6) Uani 0.4 1 d D U P A 2
H34D H 0.524388 0.699259 0.058109 0.112 Uiso 0.4 1 calc R U P A 2
H34E H 0.596238 0.579005 0.067157 0.112 Uiso 0.4 1 calc R U P A 2
H34F H 0.707938 0.729410 0.065118 0.112 Uiso 0.4 1 calc R U P A 2
C35A C 0.674(3) 0.893(2) 0.1691(17) 0.055(6) Uani 0.4 1 d D U P A 2
H35D H 0.610296 0.930705 0.145456 0.083 Uiso 0.4 1 calc R U P A 2
H35E H 0.782130 0.928030 0.162637 0.083 Uiso 0.4 1 calc R U P A 2
H35F H 0.663403 0.921661 0.212524 0.083 Uiso 0.4 1 calc R U P A 2
C36 C 1.0994(5) 0.8305(5) 0.12353(19) 0.0556(9) Uani 1 1 d . . . . .
H36A H 1.113089 0.749741 0.093985 0.067 Uiso 1 1 calc R U . . .
H36B H 1.171094 0.850502 0.161062 0.067 Uiso 1 1 calc R U . . .
C37 C 1.1337(6) 0.9574(5) 0.0966(2) 0.0687(11) Uani 1 1 d . . . . .
H37A H 1.100126 1.031211 0.122919 0.082 Uiso 1 1 calc R U . . .
H37B H 1.073276 0.931180 0.055888 0.082 Uiso 1 1 calc R U . . .
C38 C 1.3052(7) 1.0155(7) 0.0906(3) 0.0909(18) Uani 1 1 d . . . . .
H38A H 1.365580 1.033494 0.130725 0.109 Uiso 1 1 calc R U . . .
H38B H 1.336074 0.943526 0.061766 0.109 Uiso 1 1 calc R U . . .
C39 C 1.3465(12) 1.1469(11) 0.0689(6) 0.152(4) Uani 1 1 d . . . . .
H39A H 1.458610 1.180203 0.068198 0.229 Uiso 1 1 calc R U . . .
H39B H 1.314294 1.218384 0.096563 0.229 Uiso 1 1 calc R U . . .
H39C H 1.293665 1.128566 0.027771 0.229 Uiso 1 1 calc R U . . .
Cl2 Cl 0.8234(4) 0.1429(3) 0.08097(12) 0.1440(9) Uani 1 1 d . . . . .
Cl3 Cl 1.0711(4) 0.3718(5) 0.0625(2) 0.209(2) Uani 1 1 d . . . . .
Cl4 Cl 0.7616(4) 0.3691(3) 0.0389(2) 0.1797(14) Uani 1 1 d . . . . .
C40 C 0.8866(13) 0.3186(10) 0.0855(4) 0.137(4) Uani 1 1 d . . . . .
H40 H 0.890630 0.369980 0.128733 0.165 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'
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
C5 O1 C8 110.3(2) . . ?
C25 O2 C36 119.7(3) . . ?
C31 N4 C30 120.5(3) . . ?
C31 N4 C29A 118.9(6) . . ?
C30 N4 C29A 119.9(7) . . ?
C31 N4 C29 117.1(4) . . ?
C30 N4 C29 118.6(4) . . ?
N1 C1 C4 177.9(4) . . ?
N2 C2 C4 179.4(4) . . ?
N3 C3 C6 176.6(4) . . ?
C5 C4 C2 121.5(3) . . ?
C5 C4 C1 120.7(3) . . ?
C2 C4 C1 117.8(3) . . ?
O1 C5 C4 119.7(3) . . ?
O1 C5 C6 110.1(2) . . ?
C4 C5 C6 130.2(3) . . ?
C7 C6 C3 124.7(3) . . ?
C7 C6 C5 108.8(3) . . ?
C3 C6 C5 126.5(3) . . ?
C6 C7 C11 125.2(3) . . ?
C6 C7 C8 108.0(3) . . ?
C11 C7 C8 126.8(3) . . ?
O1 C8 C10 107.1(3) . . ?
O1 C8 C7 102.7(2) . . ?
C10 C8 C7 112.4(3) . . ?
O1 C8 C9 104.8(2) . . ?
C10 C8 C9 113.5(3) . . ?
C7 C8 C9 115.2(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C7 125.2(3) . . ?
C12 C11 H11 117.4 . . ?
C7 C11 H11 117.4 . . ?
C11 C12 C13 126.8(3) . . ?
C11 C12 H12 116.6 . . ?
C13 C12 H12 116.6 . . ?
C18 C13 C12 122.1(3) . . ?
C18 C13 C14 117.9(3) . . ?
C12 C13 C14 120.0(3) . . ?
C15 C14 C13 111.6(3) . . ?
C15 C14 H14A 109.3 . . ?
C13 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C16 111.2(3) . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C17 C16 C15 112.5(3) . . ?
C17 C16 H16A 109.1 . . ?
C15 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
C15 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
C19 C17 C18 121.2(3) . . ?
C19 C17 C16 122.6(3) . . ?
C18 C17 C16 116.2(3) . . ?
C13 C18 C17 125.7(3) . . ?
C13 C18 Cl1 117.0(2) . . ?
C17 C18 Cl1 117.2(2) . . ?
C17 C19 C20 131.5(3) . . ?
C17 C19 H19 114.3 . . ?
C20 C19 H19 114.3 . . ?
C31 C20 C19 122.4(3) . . ?
C31 C20 C21 118.3(3) . . ?
C19 C20 C21 118.5(3) . . ?
C32 C21 C20 109.3(3) . . ?
C32 C21 C22 108.6(3) . . ?
C20 C21 C22 109.1(2) . . ?
C32 C21 C33 109.0(3) . . ?
C20 C21 C33 111.0(3) . . ?
C22 C21 C33 109.8(3) . . ?
C23 C22 C30 117.4(3) . . ?
C23 C22 C21 120.8(3) . . ?
C30 C22 C21 121.6(3) . . ?
C22 C23 C24 121.6(3) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C25 C24 C23 120.2(3) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 O2 122.5(3) . . ?
C24 C25 C26 121.6(3) . . ?
O2 C25 C26 115.9(3) . . ?
C25 C26 C30 116.7(3) . . ?
C25 C26 C27A 123.0(8) . . ?
C30 C26 C27A 119.9(8) . . ?
C25 C26 C27 119.9(5) . . ?
C30 C26 C27 123.1(5) . . ?
C28 C27 C35 108.0(13) . . ?
C28 C27 C34 108.1(11) . . ?
C35 C27 C34 107.5(15) . . ?
C28 C27 C26 108.3(11) . . ?
C35 C27 C26 108.2(14) . . ?
C34 C27 C26 116.4(13) . . ?
C27 C28 C29 112.8(9) . . ?
C27 C28 H28A 109.0 . . ?
C29 C28 H28A 109.0 . . ?
C27 C28 H28B 109.0 . . ?
C29 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
N4 C29 C28 106.8(5) . . ?
N4 C29 H29A 110.4 . . ?
C28 C29 H29A 110.4 . . ?
N4 C29 H29B 110.4 . . ?
C28 C29 H29B 110.4 . . ?
H29A C29 H29B 108.6 . . ?
C34A C27A C28A 113.3(18) . . ?
C34A C27A C26 106.0(17) . . ?
C28A C27A C26 110.8(17) . . ?
C34A C27A C35A 111(2) . . ?
C28A C27A C35A 103.7(17) . . ?
C26 C27A C35A 112.0(19) . . ?
C29A C28A C27A 117.8(15) . . ?
C29A C28A H28C 107.9 . . ?
C27A C28A H28C 107.9 . . ?
C29A C28A H28D 107.9 . . ?
C27A C28A H28D 107.9 . . ?
H28C C28A H28D 107.2 . . ?
N4 C29A C28A 106.6(11) . . ?
N4 C29A H29C 110.4 . . ?
C28A C29A H29C 110.4 . . ?
N4 C29A H29D 110.4 . . ?
C28A C29A H29D 110.4 . . ?
H29C C29A H29D 108.6 . . ?
N4 C30 C26 120.0(3) . . ?
N4 C30 C22 117.5(3) . . ?
C26 C30 C22 122.4(3) . . ?
N4 C31 C20 124.8(3) . . ?
N4 C31 H31 117.6 . . ?
C20 C31 H31 117.6 . . ?
C21 C32 H32A 109.5 . . ?
C21 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C21 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C21 C33 H33A 109.5 . . ?
C21 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C21 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C27 C34 H34A 109.5 . . ?
C27 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C27 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C27 C35 H35A 109.5 . . ?
C27 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C27 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C27A C34A H34D 109.5 . . ?
C27A C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
C27A C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C27A C35A H35D 109.5 . . ?
C27A C35A H35E 109.5 . . ?
H35D C35A H35E 109.5 . . ?
C27A C35A H35F 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
O2 C36 C37 108.0(4) . . ?
O2 C36 H36A 110.1 . . ?
C37 C36 H36A 110.1 . . ?
O2 C36 H36B 110.1 . . ?
C37 C36 H36B 110.1 . . ?
H36A C36 H36B 108.4 . . ?
C36 C37 C38 112.3(4) . . ?
C36 C37 H37A 109.1 . . ?
C38 C37 H37A 109.1 . . ?
C36 C37 H37B 109.1 . . ?
C38 C37 H37B 109.1 . . ?
H37A C37 H37B 107.9 . . ?
C39 C38 C37 114.3(6) . . ?
C39 C38 H38A 108.7 . . ?
C37 C38 H38A 108.7 . . ?
C39 C38 H38B 108.7 . . ?
C37 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Cl2 C40 Cl3 112.3(7) . . ?
Cl2 C40 Cl4 111.8(5) . . ?
Cl3 C40 Cl4 106.9(6) . . ?
Cl2 C40 H40 108.6 . . ?
Cl3 C40 H40 108.6 . . ?
Cl4 C40 H40 108.6 . . ?
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 C18 1.756(3) . ?
O1 C5 1.334(4) . ?
O1 C8 1.477(3) . ?
O2 C25 1.374(4) . ?
O2 C36 1.413(5) . ?
N1 C1 1.151(5) . ?
N2 C2 1.149(5) . ?
N3 C3 1.144(5) . ?
N4 C31 1.356(4) . ?
N4 C30 1.403(4) . ?
N4 C29A 1.441(15) . ?
N4 C29 1.512(8) . ?
C1 C4 1.423(5) . ?
C2 C4 1.413(5) . ?
C3 C6 1.423(4) . ?
C4 C5 1.376(4) . ?
C5 C6 1.435(4) . ?
C6 C7 1.375(4) . ?
C7 C11 1.418(4) . ?
C7 C8 1.516(4) . ?
C8 C10 1.511(5) . ?
C8 C9 1.521(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C12 1.362(5) . ?
C11 H11 0.9400 . ?
C12 C13 1.418(4) . ?
C12 H12 0.9400 . ?
C13 C18 1.378(4) . ?
C13 C14 1.509(4) . ?
C14 C15 1.506(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 C16 1.521(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 C17 1.508(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 C19 1.379(4) . ?
C17 C18 1.433(4) . ?
C19 C20 1.428(4) . ?
C19 H19 0.9400 . ?
C20 C31 1.358(5) . ?
C20 C21 1.530(4) . ?
C21 C32 1.529(5) . ?
C21 C22 1.532(4) . ?
C21 C33 1.545(5) . ?
C22 C23 1.383(5) . ?
C22 C30 1.414(4) . ?
C23 C24 1.385(5) . ?
C23 H23 0.9400 . ?
C24 C25 1.372(5) . ?
C24 H24 0.9400 . ?
C25 C26 1.407(5) . ?
C26 C30 1.409(4) . ?
C26 C27A 1.54(3) . ?
C26 C27 1.55(2) . ?
C27 C28 1.524(12) . ?
C27 C35 1.536(15) . ?
C27 C34 1.541(15) . ?
C28 C29 1.528(9) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C27A C34A 1.531(17) . ?
C27A C28A 1.533(17) . ?
C27A C35A 1.543(17) . ?
C28A C29A 1.450(15) . ?
C28A H28C 0.9800 . ?
C28A H28D 0.9800 . ?
C29A H29C 0.9800 . ?
C29A H29D 0.9800 . ?
C31 H31 0.9400 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C34A H34D 0.9700 . ?
C34A H34E 0.9700 . ?
C34A H34F 0.9700 . ?
C35A H35D 0.9700 . ?
C35A H35E 0.9700 . ?
C35A H35F 0.9700 . ?
C36 C37 1.502(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C37 C38 1.511(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C38 C39 1.477(9) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
Cl2 C40 1.693(11) . ?
Cl3 C40 1.734(10) . ?
Cl4 C40 1.751(13) . ?
C40 H40 0.9900 . ?
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
C8 O1 C5 C4 177.4(3) . . . . ?
C8 O1 C5 C6 -1.1(3) . . . . ?
C2 C4 C5 O1 179.7(3) . . . . ?
C1 C4 C5 O1 -2.7(5) . . . . ?
C2 C4 C5 C6 -2.1(5) . . . . ?
C1 C4 C5 C6 175.5(3) . . . . ?
O1 C5 C6 C7 2.5(4) . . . . ?
C4 C5 C6 C7 -175.8(3) . . . . ?
O1 C5 C6 C3 -179.3(3) . . . . ?
C4 C5 C6 C3 2.4(6) . . . . ?
C3 C6 C7 C11 -0.7(5) . . . . ?
C5 C6 C7 C11 177.6(3) . . . . ?
C3 C6 C7 C8 179.0(3) . . . . ?
C5 C6 C7 C8 -2.8(3) . . . . ?
C5 O1 C8 C10 117.9(3) . . . . ?
C5 O1 C8 C7 -0.5(3) . . . . ?
C5 O1 C8 C9 -121.3(3) . . . . ?
C6 C7 C8 O1 2.0(3) . . . . ?
C11 C7 C8 O1 -178.3(3) . . . . ?
C6 C7 C8 C10 -112.7(3) . . . . ?
C11 C7 C8 C10 67.0(4) . . . . ?
C6 C7 C8 C9 115.3(3) . . . . ?
C11 C7 C8 C9 -65.0(4) . . . . ?
C6 C7 C11 C12 -171.4(3) . . . . ?
C8 C7 C11 C12 8.9(5) . . . . ?
C7 C11 C12 C13 177.9(3) . . . . ?
C11 C12 C13 C18 -171.6(3) . . . . ?
C11 C12 C13 C14 9.4(5) . . . . ?
C18 C13 C14 C15 -29.0(5) . . . . ?
C12 C13 C14 C15 150.1(3) . . . . ?
C13 C14 C15 C16 54.3(4) . . . . ?
C14 C15 C16 C17 -53.4(4) . . . . ?
C15 C16 C17 C19 -151.9(3) . . . . ?
C15 C16 C17 C18 26.4(4) . . . . ?
C12 C13 C18 C17 -177.2(3) . . . . ?
C14 C13 C18 C17 1.8(5) . . . . ?
C12 C13 C18 Cl1 3.9(4) . . . . ?
C14 C13 C18 Cl1 -177.1(2) . . . . ?
C19 C17 C18 C13 177.8(3) . . . . ?
C16 C17 C18 C13 -0.5(5) . . . . ?
C19 C17 C18 Cl1 -3.3(4) . . . . ?
C16 C17 C18 Cl1 178.3(2) . . . . ?
C18 C17 C19 C20 179.2(3) . . . . ?
C16 C17 C19 C20 -2.5(6) . . . . ?
C17 C19 C20 C31 -28.0(6) . . . . ?
C17 C19 C20 C21 162.4(3) . . . . ?
C31 C20 C21 C32 -91.3(4) . . . . ?
C19 C20 C21 C32 78.8(4) . . . . ?
C31 C20 C21 C22 27.4(4) . . . . ?
C19 C20 C21 C22 -162.6(3) . . . . ?
C31 C20 C21 C33 148.5(3) . . . . ?
C19 C20 C21 C33 -41.5(4) . . . . ?
C32 C21 C22 C23 -83.8(4) . . . . ?
C20 C21 C22 C23 157.2(3) . . . . ?
C33 C21 C22 C23 35.4(4) . . . . ?
C32 C21 C22 C30 89.8(4) . . . . ?
C20 C21 C22 C30 -29.2(4) . . . . ?
C33 C21 C22 C30 -151.0(3) . . . . ?
C30 C22 C23 C24 0.9(5) . . . . ?
C21 C22 C23 C24 174.8(3) . . . . ?
C22 C23 C24 C25 -1.6(6) . . . . ?
C23 C24 C25 O2 179.1(4) . . . . ?
C23 C24 C25 C26 -0.1(6) . . . . ?
C36 O2 C25 C24 9.4(6) . . . . ?
C36 O2 C25 C26 -171.4(4) . . . . ?
C24 C25 C26 C30 2.3(5) . . . . ?
O2 C25 C26 C30 -176.9(3) . . . . ?
C24 C25 C26 C27A 174.9(10) . . . . ?
O2 C25 C26 C27A -4.3(11) . . . . ?
C24 C25 C26 C27 -171.7(8) . . . . ?
O2 C25 C26 C27 9.1(8) . . . . ?
C25 C26 C27 C28 165.8(6) . . . . ?
C30 C26 C27 C28 -7.8(13) . . . . ?
C25 C26 C27 C35 -77.3(12) . . . . ?
C30 C26 C27 C35 109.1(12) . . . . ?
C25 C26 C27 C34 43.9(14) . . . . ?
C30 C26 C27 C34 -129.7(11) . . . . ?
C35 C27 C28 C29 -70.7(17) . . . . ?
C34 C27 C28 C29 173.2(13) . . . . ?
C26 C27 C28 C29 46.3(12) . . . . ?
C31 N4 C29 C28 -158.4(5) . . . . ?
C30 N4 C29 C28 43.2(7) . . . . ?
C27 C28 C29 N4 -64.1(11) . . . . ?
C25 C26 C27A C34A 68.3(16) . . . . ?
C30 C26 C27A C34A -119.3(14) . . . . ?
C25 C26 C27A C28A -168.4(10) . . . . ?
C30 C26 C27A C28A 3.9(18) . . . . ?
C25 C26 C27A C35A -53.1(18) . . . . ?
C30 C26 C27A C35A 119.2(15) . . . . ?
C34A C27A C28A C29A 84(3) . . . . ?
C26 C27A C28A C29A -34(2) . . . . ?
C35A C27A C28A C29A -155(2) . . . . ?
C31 N4 C29A C28A 137.6(10) . . . . ?
C30 N4 C29A C28A -51.3(15) . . . . ?
C27A C28A C29A N4 56(2) . . . . ?
C31 N4 C30 C26 -164.6(3) . . . . ?
C29A N4 C30 C26 24.5(9) . . . . ?
C29 N4 C30 C26 -7.0(6) . . . . ?
C31 N4 C30 C22 12.5(5) . . . . ?
C29A N4 C30 C22 -158.5(8) . . . . ?
C29 N4 C30 C22 170.1(5) . . . . ?
C25 C26 C30 N4 173.8(3) . . . . ?
C27A C26 C30 N4 1.0(10) . . . . ?
C27 C26 C30 N4 -12.4(8) . . . . ?
C25 C26 C30 C22 -3.1(5) . . . . ?
C27A C26 C30 C22 -175.9(10) . . . . ?
C27 C26 C30 C22 170.7(7) . . . . ?
C23 C22 C30 N4 -175.4(3) . . . . ?
C21 C22 C30 N4 10.7(4) . . . . ?
C23 C22 C30 C26 1.5(5) . . . . ?
C21 C22 C30 C26 -172.3(3) . . . . ?
C30 N4 C31 C20 -14.2(5) . . . . ?
C29A N4 C31 C20 156.8(9) . . . . ?
C29 N4 C31 C20 -172.1(5) . . . . ?
C19 C20 C31 N4 -177.6(3) . . . . ?
C21 C20 C31 N4 -8.0(5) . . . . ?
C25 O2 C36 C37 -168.7(4) . . . . ?
O2 C36 C37 C38 169.9(5) . . . . ?
C36 C37 C38 C39 -175.4(7) . . . . ?
