#------------------------------------------------------------------------------
#$Date: 2021-09-06 11:52:27 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268495 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/85/7128586.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_7128586
loop_
_publ_author_name
'Chen, Li'
'Huang, Rong'
'Yun, Xing-Han'
'Hao, Tian-Hui'
'Yan, Sheng-Jiao'
_publ_section_title
;
 Multi-component cascade reaction of 3-formylchromones: highly selective
 synthesis of 4,5-dihydro-[4,5'-bipyrimidin]-6(1H)-one derivatives.
;
_journal_issue                   62
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7657
_journal_page_last               7660
_journal_paper_doi               10.1039/d1cc02437j
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C32 H22 Cl N5 O2, 2(C2 H6 O S)'
_chemical_formula_sum            'C36 H34 Cl N5 O4 S2'
_chemical_formula_weight         700.25
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-11-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-04-07 deposited with the CCDC.	2021-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                68.7770(10)
_cell_angle_beta                 88.0420(10)
_cell_angle_gamma                74.7870(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1579(3)
_cell_length_b                   12.3208(5)
_cell_length_c                   16.9209(6)
_cell_measurement_reflns_used    9409
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.60
_cell_measurement_theta_min      3.95
_cell_volume                     1713.44(11)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38140
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.663
_diffrn_reflns_theta_min         2.808
_exptl_absorpt_coefficient_mu    2.512
_exptl_absorpt_correction_T_max  0.0872
_exptl_absorpt_correction_T_min  0.0106
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0853 before and 0.0508 after correction.
The Ratio of minimum to maximum transmission is 0.1216.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.158
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         6994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0677
_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)+(0.1435P)²+0.3803P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1935
_refine_ls_wR_factor_ref         0.1949
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6714
_reflns_number_total             6994
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc02437j2.cif
_cod_data_source_block           ww
_cod_depositor_comments
'Adding full bibliography for 7128586--7128587.cif.'
_cod_original_cell_volume        1713.45(11)
_cod_database_code               7128586
_shelx_shelxl_version_number     2014/7
_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_max   0.787
_shelx_estimated_absorpt_t_min   0.736
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Riding coordinates:
 O1(H1), N4(H4)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C3(H3), C4(H4A), C5(H5), C8(H8), C12(H12), C15(H15),
 C21(H21), C22(H22), C23(H23), C24(H24), C28(H28), C29(H29), C30(H30), C31(H31),
  C32(H32)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C), C36(H36A,H36B,H36C)
;
_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
Cl1 Cl 0.17304(6) 0.31519(5) 0.56787(3) 0.05745(18) Uani 1 1 d . . . . .
O1 O 0.61828(16) 0.52299(13) 0.35065(9) 0.0513(3) Uani 1 1 d . . . . .
H1 H 0.7039 0.4726 0.3617 0.077 Uiso 1 1 d R . . . .
O2 O 0.75622(19) 0.58620(15) 0.07356(11) 0.0603(4) Uani 1 1 d . . . . .
N1 N 0.20118(19) 0.74039(15) 0.35582(11) 0.0485(4) Uani 1 1 d . . . . .
N2 N 0.1747(2) 0.90209(16) 0.22153(12) 0.0541(4) Uani 1 1 d . . . . .
N3 N 0.39956(18) 0.52400(15) 0.21563(10) 0.0470(4) Uani 1 1 d . . . . .
N4 N 0.5927(2) 0.47324(16) 0.13104(11) 0.0518(4) Uani 1 1 d . . . . .
H4 H 0.6377 0.4208 0.1078 0.062 Uiso 1 1 d R . . . .
N5 N 0.6162(2) 0.84542(17) 0.06650(12) 0.0581(4) Uani 1 1 d . . . . .
C1 C -0.0775(3) 1.0368(2) 0.27782(16) 0.0596(5) Uani 1 1 d . . . . .
H1A H -0.0603 1.0625 0.2203 0.072 Uiso 1 1 calc R . . . .
C2 C -0.1980(3) 1.1043(2) 0.3069(2) 0.0697(6) Uani 1 1 d . . . . .
H2 H -0.2625 1.1742 0.2686 0.084 Uiso 1 1 calc R . . . .
C3 C -0.2224(3) 1.0677(2) 0.3926(2) 0.0686(6) Uani 1 1 d . . . . .
H3 H -0.3036 1.1126 0.4120 0.082 Uiso 1 1 calc R . . . .
C4 C -0.1262(3) 0.9649(2) 0.44899(18) 0.0659(6) Uani 1 1 d . . . . .
H4A H -0.1413 0.9417 0.5067 0.079 Uiso 1 1 calc R . . . .
C5 C -0.0065(3) 0.8950(2) 0.42068(15) 0.0567(5) Uani 1 1 d . . . . .
H5 H 0.0569 0.8247 0.4592 0.068 Uiso 1 1 calc R . . . .
C6 C 0.0178(2) 0.93071(18) 0.33442(15) 0.0524(4) Uani 1 1 d . . . . .
C7 C 0.1390(2) 0.85353(18) 0.30223(14) 0.0497(4) Uani 1 1 d . . . . .
C8 C 0.2773(2) 0.82722(19) 0.19434(14) 0.0526(4) Uani 1 1 d . . . . .
H8 H 0.3046 0.8574 0.1387 0.063 Uiso 1 1 calc R . . . .
C9 C 0.3470(2) 0.70660(17) 0.24313(13) 0.0472(4) Uani 1 1 d . . . . .
C10 C 0.3065(2) 0.66583(17) 0.32775(12) 0.0460(4) Uani 1 1 d . . . . .
C11 C 0.3647(2) 0.54138(17) 0.39091(12) 0.0459(4) Uani 1 1 d . . . . .
C12 C 0.2634(2) 0.49132(18) 0.44622(13) 0.0481(4) Uani 1 1 d . . . . .
H12 H 0.1645 0.5376 0.4445 0.058 Uiso 1 1 calc R . . . .
C13 C 0.3081(2) 0.37376(18) 0.50357(12) 0.0486(4) Uani 1 1 d . . . . .
C14 C 0.4564(2) 0.30125(18) 0.51064(13) 0.0489(4) Uani 1 1 d . . . . .
C15 C 0.5588(2) 0.35368(18) 0.45794(13) 0.0487(4) Uani 1 1 d . . . . .
H15 H 0.6589 0.3084 0.4621 0.058 Uiso 1 1 calc R . . . .
C16 C 0.5160(2) 0.47184(18) 0.39908(12) 0.0468(4) Uani 1 1 d . . . . .
C17 C 0.5058(3) 0.1729(2) 0.57302(15) 0.0590(5) Uani 1 1 d . . . . .
H17A H 0.4457 0.1264 0.5615 0.088 Uiso 1 1 calc GR . . . .
H17B H 0.4923 0.1720 0.6298 0.088 Uiso 1 1 calc GR . . . .
H17C H 0.6108 0.1385 0.5675 0.088 Uiso 1 1 calc GR . . . .
C18 C 0.4434(2) 0.62755(17) 0.20196(12) 0.0467(4) Uani 1 1 d . . . . .
C19 C 0.5591(2) 0.65871(18) 0.15293(12) 0.0489(4) Uani 1 1 d . . . . .
C20 C 0.6140(2) 0.76566(19) 0.14521(13) 0.0509(4) Uani 1 1 d . . . . .
C21 C 0.6613(3) 0.7787(2) 0.21753(14) 0.0562(5) Uani 1 1 d . . . . .
H21 H 0.6591 0.7212 0.2710 0.067 Uiso 1 1 calc R . . . .
C22 C 0.7122(3) 0.8790(2) 0.20889(16) 0.0633(5) Uani 1 1 d . . . . .
H22 H 0.7441 0.8900 0.2564 0.076 Uiso 1 1 calc R . . . .
C23 C 0.7141(3) 0.9620(2) 0.12831(17) 0.0636(6) Uani 1 1 d . . . . .
H23 H 0.7474 1.0302 0.1201 0.076 Uiso 1 1 calc R . . . .
C24 C 0.6656(3) 0.9413(2) 0.06050(16) 0.0638(6) Uani 1 1 d . . . . .
H24 H 0.6670 0.9979 0.0065 0.077 Uiso 1 1 calc R . . . .
C25 C 0.6436(2) 0.57561(19) 0.11461(13) 0.0513(4) Uani 1 1 d . . . . .
C26 C 0.4770(2) 0.45030(18) 0.18078(13) 0.0484(4) Uani 1 1 d . . . . .
C27 C 0.4387(2) 0.33458(19) 0.19657(14) 0.0517(4) Uani 1 1 d . . . . .
C28 C 0.4000(2) 0.2725(2) 0.27782(16) 0.0570(5) Uani 1 1 d . . . . .
H28 H 0.3972 0.3039 0.3204 0.068 Uiso 1 1 calc R . . . .
C29 C 0.3657(3) 0.1633(2) 0.2946(2) 0.0692(6) Uani 1 1 d . . . . .
H29 H 0.3427 0.1203 0.3490 0.083 Uiso 1 1 calc R . . . .
C30 C 0.3654(3) 0.1182(2) 0.2311(2) 0.0743(7) Uani 1 1 d . . . . .
H30 H 0.3414 0.0454 0.2428 0.089 Uiso 1 1 calc R . . . .
C31 C 0.4011(3) 0.1813(2) 0.1491(2) 0.0710(7) Uani 1 1 d . . . . .
H31 H 0.3986 0.1517 0.1060 0.085 Uiso 1 1 calc R . . . .
C32 C 0.4403(3) 0.2886(2) 0.13258(16) 0.0595(5) Uani 1 1 d . . . . .
H32 H 0.4676 0.3297 0.0788 0.071 Uiso 1 1 calc R . . . .
S1 S 1.02895(6) 0.37477(6) 0.34153(4) 0.0626(2) Uani 1 1 d . . . . .
O3 O 0.8882(2) 0.3724(2) 0.38932(14) 0.0865(6) Uani 1 1 d . . . . .
C33 C 1.0003(4) 0.3351(3) 0.2534(2) 0.0837(8) Uani 1 1 d . . . . .
H33A H 1.0134 0.2495 0.2724 0.126 Uiso 1 1 calc GR . . . .
H33B H 1.0727 0.3574 0.2125 0.126 Uiso 1 1 calc GR . . . .
H33C H 0.8995 0.3769 0.2279 0.126 Uiso 1 1 calc GR . . . .
C34 C 1.0167(3) 0.5297(2) 0.28059(17) 0.0659(6) Uani 1 1 d . . . . .
H34A H 0.9330 0.5619 0.2387 0.099 Uiso 1 1 calc GR . . . .
H34B H 1.1091 0.5356 0.2528 0.099 Uiso 1 1 calc GR . . . .
H34C H 1.0016 0.5747 0.3175 0.099 Uiso 1 1 calc GR . . . .
S2 S 0.06895(7) 0.67846(6) -0.05218(4) 0.0629(2) Uani 1 1 d . . . . .
O4 O 0.2163(2) 0.70654(17) -0.08434(13) 0.0733(5) Uani 1 1 d . . . . .
C35 C 0.1142(3) 0.5740(3) 0.05248(17) 0.0704(6) Uani 1 1 d . . . . .
H35A H 0.1675 0.6047 0.0838 0.106 Uiso 1 1 calc GR . . . .
H35B H 0.1773 0.4986 0.0518 0.106 Uiso 1 1 calc GR . . . .
H35C H 0.0227 0.5615 0.0791 0.106 Uiso 1 1 calc GR . . . .
C36 C -0.0378(4) 0.8047(3) -0.0287(2) 0.0873(9) Uani 1 1 d . . . . .
H36A H -0.0721 0.8727 -0.0807 0.131 Uiso 1 1 calc GR . . . .
H36B H 0.0247 0.8242 0.0057 0.131 Uiso 1 1 calc GR . . . .
H36C H -0.1238 0.7853 0.0015 0.131 Uiso 1 1 calc GR . . . .
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'
S S 0.3331 0.5567 '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
C16 O1 H1 109.4 . . ?
C7 N1 C10 118.70(17) . . ?
C8 N2 C7 115.11(18) . . ?
C26 N3 C18 116.72(17) . . ?
C25 N4 H4 118.4 . . ?
C26 N4 H4 118.3 . . ?
C26 N4 C25 123.29(18) . . ?
C20 N5 C24 116.4(2) . . ?
C2 C1 H1A 119.9 . . ?
C2 C1 C6 120.3(2) . . ?
C6 C1 H1A 119.9 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.1(2) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(2) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4A 119.6 . . ?
C3 C4 C5 120.8(2) . . ?
C5 C4 H4A 119.6 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.7(2) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C7 120.1(2) . . ?
C5 C6 C1 119.3(2) . . ?
C5 C6 C7 120.5(2) . . ?
N1 C7 N2 125.55(19) . . ?
N1 C7 C6 116.92(19) . . ?
N2 C7 C6 117.52(18) . . ?
N2 C8 H8 117.6 . . ?
N2 C8 C9 124.77(19) . . ?
C9 C8 H8 117.6 . . ?
C8 C9 C10 115.73(18) . . ?
C8 C9 C18 119.49(18) . . ?
C10 C9 C18 124.44(17) . . ?
N1 C10 C9 120.06(18) . . ?
N1 C10 C11 114.61(17) . . ?
C9 C10 C11 125.24(17) . . ?
C12 C11 C10 117.78(17) . . ?
C12 C11 C16 118.16(18) . . ?
C16 C11 C10 124.05(18) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.76(18) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 Cl1 118.20(16) . . ?
C12 C13 C14 122.04(18) . . ?
C14 C13 Cl1 119.75(15) . . ?
C13 C14 C17 122.26(19) . . ?
C15 C14 C13 116.86(18) . . ?
C15 C14 C17 120.87(19) . . ?
C14 C15 H15 118.9 . . ?
C14 C15 C16 122.12(19) . . ?
C16 C15 H15 118.9 . . ?
O1 C16 C11 118.74(17) . . ?
O1 C16 C15 121.32(18) . . ?
C15 C16 C11 119.92(18) . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 C9 112.75(16) . . ?
C19 C18 N3 124.46(18) . . ?
C19 C18 C9 122.74(18) . . ?
C18 C19 C20 123.57(18) . . ?
C18 C19 C25 117.90(19) . . ?
C25 C19 C20 118.14(18) . . ?
N5 C20 C19 117.08(19) . . ?
N5 C20 C21 122.9(2) . . ?
C21 C20 C19 120.05(18) . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.1(2) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 H22 120.7 . . ?
C23 C22 C21 118.5(2) . . ?
C23 C22 H22 120.7 . . ?
C22 C23 H23 120.9 . . ?
C24 C23 C22 118.2(2) . . ?
C24 C23 H23 120.9 . . ?
N5 C24 C23 124.8(2) . . ?
N5 C24 H24 117.6 . . ?
C23 C24 H24 117.6 . . ?
O2 C25 N4 119.53(19) . . ?
O2 C25 C19 126.0(2) . . ?
N4 C25 C19 114.39(18) . . ?
N3 C26 N4 123.18(19) . . ?
N3 C26 C27 118.95(18) . . ?
N4 C26 C27 117.87(18) . . ?
C28 C27 C26 118.27(19) . . ?
C32 C27 C26 121.4(2) . . ?
C32 C27 C28 120.3(2) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.4(2) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.4(3) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.4(2) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 120.3 . . ?
C32 C31 C30 119.5(2) . . ?
C32 C31 H31 120.3 . . ?
C27 C32 H32 120.0 . . ?
C31 C32 C27 119.9(2) . . ?
C31 C32 H32 120.0 . . ?
O3 S1 C33 106.49(16) . . ?
O3 S1 C34 106.89(12) . . ?
C33 S1 C34 95.72(14) . . ?
S1 C33 H33A 109.5 . . ?
S1 C33 H33B 109.5 . . ?
S1 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
S1 C34 H34A 109.5 . . ?
S1 C34 H34B 109.5 . . ?
S1 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O4 S2 C35 105.66(13) . . ?
O4 S2 C36 106.32(14) . . ?
C35 S2 C36 98.24(15) . . ?
S2 C35 H35A 109.5 . . ?
S2 C35 H35B 109.5 . . ?
S2 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
S2 C36 H36A 109.5 . . ?
S2 C36 H36B 109.5 . . ?
S2 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
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 C13 1.744(2) . ?
O1 H1 0.8400 . ?
O1 C16 1.352(2) . ?
O2 C25 1.233(3) . ?
N1 C7 1.339(3) . ?
N1 C10 1.349(3) . ?
N2 C7 1.345(3) . ?
N2 C8 1.330(3) . ?
N3 C18 1.375(3) . ?
N3 C26 1.302(3) . ?
N4 H4 0.8800 . ?
N4 C25 1.389(3) . ?
N4 C26 1.355(3) . ?
N5 C20 1.342(3) . ?
N5 C24 1.342(3) . ?
C1 H1A 0.9300 . ?
C1 C2 1.389(3) . ?
C1 C6 1.392(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.383(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.374(4) . ?
C4 H4A 0.9300 . ?
C4 C5 1.393(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.392(3) . ?
C6 C7 1.488(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.396(3) . ?
C9 C10 1.407(3) . ?
C9 C18 1.487(3) . ?
C10 C11 1.484(3) . ?
C11 C12 1.393(3) . ?
C11 C16 1.406(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.380(3) . ?
C13 C14 1.398(3) . ?
C14 C15 1.391(3) . ?
C14 C17 1.506(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.394(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.372(3) . ?
C19 C20 1.491(3) . ?
C19 C25 1.448(3) . ?
C20 C21 1.388(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.390(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.380(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.373(4) . ?
C24 H24 0.9300 . ?
C26 C27 1.486(3) . ?
C27 C28 1.396(3) . ?
C27 C32 1.390(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.389(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.376(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.400(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.389(4) . ?
C32 H32 0.9300 . ?
S1 O3 1.499(2) . ?
S1 C33 1.775(3) . ?
S1 C34 1.786(3) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
S2 O4 1.5152(19) . ?
S2 C35 1.756(3) . ?
S2 C36 1.776(3) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
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
Cl1 C13 C14 C15 -179.59(14) . . . . ?
Cl1 C13 C14 C17 -0.6(3) . . . . ?
N1 C10 C11 C12 35.6(2) . . . . ?
N1 C10 C11 C16 -143.46(19) . . . . ?
N2 C8 C9 C10 -2.2(3) . . . . ?
N2 C8 C9 C18 171.43(19) . . . . ?
N3 C18 C19 C20 -174.27(18) . . . . ?
N3 C18 C19 C25 -1.6(3) . . . . ?
N3 C26 C27 C28 -38.9(3) . . . . ?
N3 C26 C27 C32 140.8(2) . . . . ?
N4 C26 C27 C28 140.5(2) . . . . ?
N4 C26 C27 C32 -39.8(3) . . . . ?
N5 C20 C21 C22 0.6(3) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C1 C6 C7 N1 -163.98(19) . . . . ?
C1 C6 C7 N2 14.6(3) . . . . ?
C2 C1 C6 C5 -1.8(3) . . . . ?
C2 C1 C6 C7 175.1(2) . . . . ?
C2 C3 C4 C5 -1.7(4) . . . . ?
C3 C4 C5 C6 1.1(4) . . . . ?
C4 C5 C6 C1 0.6(3) . . . . ?
C4 C5 C6 C7 -176.2(2) . . . . ?
C5 C6 C7 N1 12.9(3) . . . . ?
C5 C6 C7 N2 -168.5(2) . . . . ?
C6 C1 C2 C3 1.3(4) . . . . ?
C7 N1 C10 C9 -1.2(3) . . . . ?
C7 N1 C10 C11 -178.07(17) . . . . ?
C7 N2 C8 C9 -0.3(3) . . . . ?
C8 N2 C7 N1 2.3(3) . . . . ?
C8 N2 C7 C6 -176.21(18) . . . . ?
C8 C9 C10 N1 2.9(3) . . . . ?
C8 C9 C10 C11 179.38(18) . . . . ?
C8 C9 C18 N3 -125.6(2) . . . . ?
C8 C9 C18 C19 51.9(3) . . . . ?
C9 C10 C11 C12 -141.1(2) . . . . ?
C9 C10 C11 C16 39.9(3) . . . . ?
C9 C18 C19 C20 8.5(3) . . . . ?
C9 C18 C19 C25 -178.80(18) . . . . ?
C10 N1 C7 N2 -1.5(3) . . . . ?
C10 N1 C7 C6 176.97(17) . . . . ?
C10 C9 C18 N3 47.4(3) . . . . ?
C10 C9 C18 C19 -135.1(2) . . . . ?
C10 C11 C12 C13 176.64(17) . . . . ?
C10 C11 C16 O1 4.5(3) . . . . ?
C10 C11 C16 C15 -177.24(17) . . . . ?
C11 C12 C13 Cl1 -177.46(15) . . . . ?
C11 C12 C13 C14 1.9(3) . . . . ?
C12 C11 C16 O1 -174.53(16) . . . . ?
C12 C11 C16 C15 3.7(3) . . . . ?
C12 C13 C14 C15 1.0(3) . . . . ?
C12 C13 C14 C17 -179.93(19) . . . . ?
C13 C14 C15 C16 -1.6(3) . . . . ?
C14 C15 C16 O1 177.38(17) . . . . ?
C14 C15 C16 C11 -0.8(3) . . . . ?
C16 C11 C12 C13 -4.3(3) . . . . ?
C17 C14 C15 C16 179.39(19) . . . . ?
C18 N3 C26 N4 -1.9(3) . . . . ?
C18 N3 C26 C27 177.40(17) . . . . ?
C18 C9 C10 N1 -170.35(17) . . . . ?
C18 C9 C10 C11 6.1(3) . . . . ?
C18 C19 C20 N5 -125.2(2) . . . . ?
C18 C19 C20 C21 55.5(3) . . . . ?
C18 C19 C25 O2 -175.1(2) . . . . ?
C18 C19 C25 N4 1.6(3) . . . . ?
C19 C20 C21 C22 180.0(2) . . . . ?
C20 N5 C24 C23 0.6(4) . . . . ?
C20 C19 C25 O2 -2.0(3) . . . . ?
C20 C19 C25 N4 174.66(17) . . . . ?
C20 C21 C22 C23 -0.2(4) . . . . ?
C21 C22 C23 C24 0.0(4) . . . . ?
C22 C23 C24 N5 -0.2(4) . . . . ?
C24 N5 C20 C19 179.88(19) . . . . ?
C24 N5 C20 C21 -0.8(3) . . . . ?
C25 N4 C26 N3 2.2(3) . . . . ?
C25 N4 C26 C27 -177.13(18) . . . . ?
C25 C19 C20 N5 62.2(3) . . . . ?
C25 C19 C20 C21 -117.2(2) . . . . ?
C26 N3 C18 C9 179.15(17) . . . . ?
C26 N3 C18 C19 1.7(3) . . . . ?
C26 N4 C25 O2 175.0(2) . . . . ?
C26 N4 C25 C19 -1.9(3) . . . . ?
C26 C27 C28 C29 -179.1(2) . . . . ?
C26 C27 C32 C31 -178.8(2) . . . . ?
C27 C28 C29 C30 -1.9(4) . . . . ?
C28 C27 C32 C31 0.9(3) . . . . ?
C28 C29 C30 C31 0.6(4) . . . . ?
C29 C30 C31 C32 1.5(4) . . . . ?
C30 C31 C32 C27 -2.2(4) . . . . ?
C32 C27 C28 C29 1.1(3) . . . . ?
