#------------------------------------------------------------------------------
#$Date: 2021-05-05 12:02:54 +0300 (Wed, 05 May 2021) $
#$Revision: 264945 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/79/7157934.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_7157934
loop_
_publ_author_name
'Nazeri, Mohammad Taghi'
'Shaabani, Ahmad'
'Notash, Behrouz'
_publ_section_title
;
 Chemoselective synthesis of fully substituted pyrroles via a
 one-pot four-component isocyanide-based reaction.
;
_journal_issue                   16
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              3722
_journal_page_last               3734
_journal_paper_doi               10.1039/d0ob02339f
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety         'C37 H36 Cl N5 O6, 0.5(C6 H14)'
_chemical_formula_sum            'C40 H43 Cl N5 O6'
_chemical_formula_weight         725.24
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-08-12 deposited with the CCDC.	2021-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                105.34(3)
_cell_angle_beta                 97.89(3)
_cell_angle_gamma                112.09(3)
_cell_formula_units_Z            2
_cell_length_a                   12.135(2)
_cell_length_b                   13.466(3)
_cell_length_c                   13.797(3)
_cell_measurement_reflns_used    6806
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.59
_cell_volume                     1942.6(10)
_computing_cell_refinement       'X-Area (Stoe & Cie GmbH, 2005)'
_computing_data_collection       'X-Area (Stoe & Cie GmbH, 2005)'
_computing_data_reduction        'X-Area (Stoe & Cie GmbH, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1014
_diffrn_reflns_av_sigmaI/netI    0.0933
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14368
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             766
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1532
_refine_ls_R_factor_gt           0.0904
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1683P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2467
_refine_ls_wR_factor_ref         0.2872
_reflns_number_gt                3742
_reflns_number_total             6806
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ob02339f2.cif
_cod_data_source_block           khc1503h
_cod_depositor_comments          'Adding full bibliography for 7157934.cif.'
_cod_database_code               7157934
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.72831(18) 1.65757(12) 1.16597(15) 0.1159(7) Uani 1 1 d . . .
N2 N 0.6130(3) 1.0202(3) 0.8579(2) 0.0498(8) Uani 1 1 d . . .
N3 N 0.4906(3) 0.9270(3) 0.6808(2) 0.0532(8) Uani 1 1 d . . .
N1 N 0.6562(3) 1.1196(3) 0.9380(3) 0.0596(9) Uani 1 1 d . . .
C10 C 0.6416(4) 0.9289(3) 0.8673(3) 0.0533(10) Uani 1 1 d . . .
C20 C 0.6619(4) 0.9831(4) 0.5943(3) 0.0549(10) Uani 1 1 d . . .
C17 C 0.5464(4) 0.8997(4) 0.6010(3) 0.0565(10) Uani 1 1 d . . .
C7 C 0.6177(4) 1.1853(3) 0.9017(3) 0.0520(10) Uani 1 1 d . . .
C6 C 0.6475(4) 1.3024(3) 0.9671(3) 0.0530(10) Uani 1 1 d . . .
C8 C 0.5489(4) 1.0243(3) 0.7730(3) 0.0513(9) Uani 1 1 d . . .
C18 C 0.4748(4) 0.7884(3) 0.5416(3) 0.0594(11) Uani 1 1 d . . .
N5 N 0.3139(4) 0.8293(3) 0.7375(3) 0.0673(10) Uani 1 1 d . . .
C21 C 0.6797(4) 1.0940(4) 0.6042(3) 0.0643(12) Uani 1 1 d . . .
H21 H 0.6161 1.1152 0.6127 0.077 Uiso 1 1 calc R . .
C16 C 0.3850(4) 0.8316(4) 0.6699(3) 0.0586(11) Uani 1 1 d . . .
C4 C 0.6138(5) 1.3722(4) 0.9240(4) 0.0715(13) Uani 1 1 d . . .
H4 H 0.5746 1.3452 0.8533 0.086 Uiso 1 1 calc R . .
O4 O 0.5196(5) 0.6428(4) 0.4524(3) 0.1133(15) Uani 1 1 d . . .
C22 C 0.7566(4) 0.9517(4) 0.5770(3) 0.0657(12) Uani 1 1 d . . .
H22 H 0.7452 0.8773 0.5683 0.079 Uiso 1 1 calc R . .
C23 C 0.7897(5) 1.1720(4) 0.6016(4) 0.0701(12) Uani 1 1 d . . .
H23 H 0.8019 1.2467 0.6107 0.084 Uiso 1 1 calc R . .
O5 O 0.1879(4) 0.6076(3) 0.5918(4) 0.1106(14) Uani 1 1 d . . .
C24 C 0.8669(5) 1.0297(4) 0.5725(4) 0.0700(13) Uani 1 1 d . . .
H24 H 0.9299 1.0085 0.5610 0.084 Uiso 1 1 calc R . .
C25 C 0.8825(4) 1.1396(4) 0.5854(4) 0.0688(12) Uani 1 1 d . . .
C9 C 0.5504(4) 1.1287(3) 0.7966(3) 0.0567(10) Uani 1 1 d . . .
H9 H 0.5148 1.1569 0.7529 0.068 Uiso 1 1 calc R . .
C5 C 0.7094(4) 1.3454(4) 1.0713(4) 0.0673(12) Uani 1 1 d . . .
H5 H 0.7350 1.3004 1.1007 0.081 Uiso 1 1 calc R . .
O6 O 0.2484(4) 0.5797(3) 0.4444(3) 0.1101(14) Uani 1 1 d . . .
C32 C 0.2715(4) 0.9181(4) 0.7738(3) 0.0606(11) Uani 1 1 d . . .
H32 H 0.3408 0.9850 0.8262 0.073 Uiso 1 1 calc R . .
N4 N 0.9992(5) 1.2208(5) 0.5820(4) 0.0925(13) Uani 1 1 d . . .
C19 C 0.3748(4) 0.7458(4) 0.5838(4) 0.0636(12) Uani 1 1 d . . .
C3 C 0.6376(5) 1.4816(4) 0.9849(5) 0.0833(15) Uani 1 1 d . . .
H3 H 0.6142 1.5282 0.9562 0.100 Uiso 1 1 calc R . .
C2 C 0.7339(5) 1.4544(4) 1.1325(4) 0.0766(14) Uani 1 1 d . . .
H2 H 0.7754 1.4825 1.2028 0.092 Uiso 1 1 calc R . .
C26 C 0.5004(5) 0.7300(4) 0.4468(4) 0.0710(13) Uani 1 1 d . . .
C12 C 0.7332(5) 0.9131(5) 0.8280(4) 0.0762(14) Uani 1 1 d . . .
H12 H 0.7761 0.9614 0.7951 0.091 Uiso 1 1 calc R . .
C1 C 0.6974(5) 1.5198(4) 1.0902(5) 0.0780(14) Uani 1 1 d . . .
C33 C 0.2274(5) 0.9543(5) 0.6875(4) 0.0731(13) Uani 1 1 d . . .
H33A H 0.2946 0.9856 0.6576 0.088 Uiso 1 1 calc R . .
H33B H 0.1616 0.8881 0.6331 0.088 Uiso 1 1 calc R . .
C29 C 0.2622(6) 0.6380(4) 0.5443(5) 0.0808(15) Uani 1 1 d . . .
O1 O 1.0726(4) 1.1872(4) 0.5526(5) 0.1234(16) Uani 1 1 d . . .
C13 C 0.7622(6) 0.8262(5) 0.8367(5) 0.0913(17) Uani 1 1 d . . .
H13 H 0.8245 0.8154 0.8096 0.110 Uiso 1 1 calc R . .
C35 C 0.0782(6) 0.9986(7) 0.7784(5) 0.109(2) Uani 1 1 d . . .
H35A H 0.0529 1.0583 0.8062 0.131 Uiso 1 1 calc R . .
H35B H 0.0075 0.9342 0.7268 0.131 Uiso 1 1 calc R . .
C37 C 0.1703(5) 0.8760(5) 0.8245(4) 0.0784(14) Uani 1 1 d . . .
H37A H 0.2010 0.8573 0.8826 0.094 Uiso 1 1 calc R . .
H37B H 0.1033 0.8067 0.7747 0.094 Uiso 1 1 calc R . .
C14 C 0.7002(6) 0.7564(5) 0.8847(5) 0.0915(17) Uani 1 1 d . . .
H14 H 0.7195 0.6971 0.8899 0.110 Uiso 1 1 calc R . .
C36 C 0.1210(6) 0.9630(7) 0.8637(5) 0.105(2) Uani 1 1 d . . .
H36A H 0.0530 0.9303 0.8924 0.126 Uiso 1 1 calc R . .
H36B H 0.1854 1.0294 0.9190 0.126 Uiso 1 1 calc R . .
C34 C 0.1810(6) 1.0424(6) 0.7273(5) 0.0977(18) Uani 1 1 d . . .
H34A H 0.1508 1.0622 0.6698 0.117 Uiso 1 1 calc R . .
H34B H 0.2486 1.1109 0.7776 0.117 Uiso 1 1 calc R . .
C15 C 0.6081(6) 0.7724(5) 0.9264(6) 0.108(2) Uani 1 1 d . . .
H15 H 0.5667 0.7259 0.9612 0.130 Uiso 1 1 calc R . .
O2 O 1.0177(5) 1.3207(5) 0.6082(6) 0.144(2) Uani 1 1 d . . .
C11 C 0.5793(5) 0.8597(5) 0.9148(5) 0.0884(17) Uani 1 1 d . . .
H11 H 0.5160 0.8704 0.9402 0.106 Uiso 1 1 calc R . .
C30 C 0.1353(12) 0.4717(10) 0.3947(10) 0.241(5) Uani 1 1 d . . .
H30A H 0.1414 0.4127 0.4199 0.290 Uiso 1 1 calc R . .
H30B H 0.0636 0.4821 0.4089 0.290 Uiso 1 1 calc R . .
C27 C 0.5438(13) 0.5793(9) 0.3598(7) 0.181(5) Uani 1 1 d . . .
H27A H 0.4736 0.5516 0.3005 0.217 Uiso 1 1 calc R . .
H27B H 0.6148 0.6317 0.3456 0.217 Uiso 1 1 calc R . .
C28 C 0.5635(19) 0.4955(13) 0.3669(11) 0.265(9) Uani 1 1 d . . .
H28A H 0.6398 0.5228 0.4184 0.397 Uiso 1 1 calc R . .
H28B H 0.5685 0.4539 0.3007 0.397 Uiso 1 1 calc R . .
H28C H 0.4973 0.4463 0.3871 0.397 Uiso 1 1 calc R . .
O3 O 0.5065(5) 0.7587(4) 0.3726(3) 0.1142(16) Uani 1 1 d . . .
C31 C 0.1274(12) 0.4420(9) 0.2847(10) 0.241(5) Uani 1 1 d . . .
H31A H 0.0491 0.4324 0.2476 0.362 Uiso 1 1 calc R . .
H31B H 0.1355 0.3720 0.2603 0.362 Uiso 1 1 calc R . .
H31C H 0.1925 0.5017 0.2731 0.362 Uiso 1 1 calc R . .
C38 C 1.0031(11) 0.4468(11) 0.9972(13) 0.242(10) Uani 1 1 d . . .
H38A H 1.0906 0.4704 1.0243 0.291 Uiso 1 1 calc R . .
H38B H 0.9661 0.4274 1.0516 0.291 Uiso 1 1 calc R . .
C40 C 0.9677(13) 0.2479(13) 0.9161(17) 0.265(9) Uani 1 1 d . . .
H40A H 1.0492 0.2535 0.9178 0.398 Uiso 1 1 calc R . .
H40B H 0.9119 0.1934 0.8505 0.398 Uiso 1 1 calc R . .
H40C H 0.9414 0.2236 0.9718 0.398 Uiso 1 1 calc R . .
C39 C 0.9685(15) 0.3497(13) 0.927(2) 0.348(17) Uani 1 1 d . . .
H39A H 1.0083 0.3704 0.8746 0.417 Uiso 1 1 calc R . .
H39B H 0.8821 0.3291 0.8986 0.417 Uiso 1 1 calc R . .
H5A H 0.27(2) 0.756(18) 0.717(18) 0.417 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 0.0033 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'
N N 0.0061 0.0033 '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'
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
C8 N2 N1 111.0(3) . . ?
C8 N2 C10 127.6(3) . . ?
N1 N2 C10 121.3(3) . . ?
C16 N3 C17 109.4(3) . . ?
C16 N3 C8 123.6(3) . . ?
C17 N3 C8 125.0(3) . . ?
C7 N1 N2 105.4(3) . . ?
C11 C10 C12 120.3(4) . . ?
C11 C10 N2 120.4(4) . . ?
C12 C10 N2 119.3(4) . . ?
C21 C20 C22 118.7(4) . . ?
C21 C20 C17 121.4(4) . . ?
C22 C20 C17 119.9(4) . . ?
C18 C17 N3 106.9(4) . . ?
C18 C17 C20 131.4(4) . . ?
N3 C17 C20 121.7(4) . . ?
N1 C7 C9 111.0(4) . . ?
N1 C7 C6 121.5(4) . . ?
C9 C7 C6 127.5(4) . . ?
C5 C6 C4 118.7(4) . . ?
C5 C6 C7 121.4(4) . . ?
C4 C6 C7 119.9(4) . . ?
N2 C8 C9 108.1(3) . . ?
N2 C8 N3 120.5(3) . . ?
C9 C8 N3 131.4(3) . . ?
C17 C18 C19 108.4(4) . . ?
C17 C18 C26 122.9(5) . . ?
C19 C18 C26 128.7(4) . . ?
C16 N5 C32 123.3(4) . . ?
C16 N5 H5A 96(10) . . ?
C32 N5 H5A 130(10) . . ?
C23 C21 C20 120.7(4) . . ?
C23 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
N5 C16 C19 129.9(4) . . ?
N5 C16 N3 123.5(4) . . ?
C19 C16 N3 106.6(4) . . ?
C3 C4 C6 120.9(5) . . ?
C3 C4 H4 119.6 . . ?
C6 C4 H4 119.6 . . ?
C26 O4 C27 116.0(5) . . ?
C24 C22 C20 120.7(4) . . ?
C24 C22 H22 119.6 . . ?
C20 C22 H22 119.6 . . ?
C21 C23 C25 119.7(4) . . ?
C21 C23 H23 120.2 . . ?
C25 C23 H23 120.2 . . ?
C22 C24 C25 119.0(4) . . ?
C22 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C23 C25 C24 121.2(5) . . ?
C23 C25 N4 120.5(5) . . ?
C24 C25 N4 118.4(5) . . ?
C8 C9 C7 104.5(3) . . ?
C8 C9 H9 127.7 . . ?
C7 C9 H9 127.7 . . ?
C6 C5 C2 120.8(5) . . ?
C6 C5 H5 119.6 . . ?
C2 C5 H5 119.6 . . ?
C29 O6 C30 116.1(7) . . ?
N5 C32 C37 109.6(4) . . ?
N5 C32 C33 112.9(4) . . ?
C37 C32 C33 109.6(4) . . ?
N5 C32 H32 108.2 . . ?
C37 C32 H32 108.2 . . ?
C33 C32 H32 108.2 . . ?
O1 N4 O2 123.3(6) . . ?
O1 N4 C25 119.4(5) . . ?
O2 N4 C25 117.3(5) . . ?
C16 C19 C18 108.8(4) . . ?
C16 C19 C29 119.0(5) . . ?
C18 C19 C29 131.6(5) . . ?
C4 C3 C1 118.1(5) . . ?
C4 C3 H3 120.9 . . ?
C1 C3 H3 120.9 . . ?
C1 C2 C5 119.7(5) . . ?
C1 C2 H2 120.1 . . ?
C5 C2 H2 120.1 . . ?
O3 C26 O4 121.7(5) . . ?
O3 C26 C18 125.3(4) . . ?
O4 C26 C18 113.0(4) . . ?
C10 C12 C13 120.1(5) . . ?
C10 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C2 C1 C3 121.8(5) . . ?
C2 C1 Cl1 120.3(5) . . ?
C3 C1 Cl1 117.9(4) . . ?
C34 C33 C32 111.2(4) . . ?
C34 C33 H33A 109.4 . . ?
C32 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
C32 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
O5 C29 O6 123.5(5) . . ?
O5 C29 C19 125.2(5) . . ?
O6 C29 C19 111.1(6) . . ?
C14 C13 C12 119.9(5) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C36 C35 C34 110.2(5) . . ?
C36 C35 H35A 109.6 . . ?
C34 C35 H35A 109.6 . . ?
C36 C35 H35B 109.6 . . ?
C34 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
C32 C37 C36 112.7(5) . . ?
C32 C37 H37A 109.1 . . ?
C36 C37 H37A 109.1 . . ?
C32 C37 H37B 109.1 . . ?
C36 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
C13 C14 C15 120.6(5) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C35 C36 C37 111.1(5) . . ?
C35 C36 H36A 109.4 . . ?
C37 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
C37 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C33 C34 C35 111.4(5) . . ?
C33 C34 H34A 109.3 . . ?
C35 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
C35 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C14 C15 C11 118.2(6) . . ?
C14 C15 H15 120.9 . . ?
C11 C15 H15 120.9 . . ?
C10 C11 C15 120.9(5) . . ?
C10 C11 H11 119.6 . . ?
C15 C11 H11 119.6 . . ?
C31 C30 O6 104.8(10) . . ?
C31 C30 H30A 110.8 . . ?
O6 C30 H30A 110.8 . . ?
C31 C30 H30B 110.8 . . ?
O6 C30 H30B 110.8 . . ?
H30A C30 H30B 108.9 . . ?
C28 C27 O4 115.2(8) . . ?
C28 C27 H27A 108.5 . . ?
O4 C27 H27A 108.5 . . ?
C28 C27 H27B 108.5 . . ?
O4 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C39 C38 C38 137(3) . 2_767 ?
C39 C38 H38A 103.0 . . ?
C38 C38 H38A 103.0 2_767 . ?
C39 C38 H38B 103.0 . . ?
C38 C38 H38B 103.0 2_767 . ?
H38A C38 H38B 105.1 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C39 C40 140(3) . . ?
C38 C39 H39A 101.9 . . ?
C40 C39 H39A 101.9 . . ?
C38 C39 H39B 101.9 . . ?
C40 C39 H39B 101.9 . . ?
H39A C39 H39B 104.7 . . ?
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 C1 1.737(5) . ?
N2 C8 1.340(5) . ?
N2 N1 1.348(5) . ?
N2 C10 1.430(5) . ?
N3 C16 1.386(6) . ?
N3 C17 1.409(5) . ?
N3 C8 1.417(5) . ?
N1 C7 1.317(5) . ?
C10 C11 1.340(7) . ?
C10 C12 1.363(6) . ?
C20 C21 1.392(6) . ?
C20 C22 1.394(6) . ?
C20 C17 1.463(6) . ?
C17 C18 1.360(6) . ?
C7 C9 1.405(6) . ?
C7 C6 1.469(6) . ?
C6 C5 1.380(6) . ?
C6 C4 1.387(6) . ?
C8 C9 1.349(5) . ?
C18 C19 1.410(7) . ?
C18 C26 1.475(6) . ?
N5 C16 1.353(6) . ?
N5 C32 1.469(6) . ?
N5 H5A 0.9(2) . ?
C21 C23 1.365(7) . ?
C21 H21 0.9300 . ?
C16 C19 1.373(6) . ?
C4 C3 1.385(7) . ?
C4 H4 0.9300 . ?
O4 C26 1.299(6) . ?
O4 C27 1.471(8) . ?
C22 C24 1.377(7) . ?
C22 H22 0.9300 . ?
C23 C25 1.377(7) . ?
C23 H23 0.9300 . ?
O5 C29 1.199(7) . ?
C24 C25 1.378(7) . ?
C24 H24 0.9300 . ?
C25 N4 1.444(7) . ?
C9 H9 0.9300 . ?
C5 C2 1.380(7) . ?
C5 H5 0.9300 . ?
O6 C29 1.345(7) . ?
O6 C30 1.477(10) . ?
C32 C37 1.497(7) . ?
C32 C33 1.507(6) . ?
C32 H32 0.9800 . ?
N4 O1 1.212(6) . ?
N4 O2 1.219(7) . ?
C19 C29 1.468(7) . ?
C3 C1 1.392(8) . ?
C3 H3 0.9300 . ?
C2 C1 1.343(7) . ?
C2 H2 0.9300 . ?
C26 O3 1.188(6) . ?
C12 C13 1.371(7) . ?
C12 H12 0.9300 . ?
C33 C34 1.506(7) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C13 C14 1.351(8) . ?
C13 H13 0.9300 . ?
C35 C36 1.485(9) . ?
C35 C34 1.519(9) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C37 C36 1.517(8) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C14 C15 1.384(9) . ?
C14 H14 0.9300 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C15 C11 1.386(8) . ?
C15 H15 0.9300 . ?
C11 H11 0.9300 . ?
C30 C31 1.443(17) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C27 C28 1.262(12) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C38 C39 1.276(17) . ?
C38 C38 1.44(3) 2_767 ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C40 C39 1.334(19) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
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 N2 N1 C7 0.2(4) . . . . ?
C10 N2 N1 C7 177.2(4) . . . . ?
C8 N2 C10 C11 -103.4(6) . . . . ?
N1 N2 C10 C11 80.2(6) . . . . ?
C8 N2 C10 C12 76.9(6) . . . . ?
N1 N2 C10 C12 -99.5(5) . . . . ?
C16 N3 C17 C18 0.3(4) . . . . ?
C8 N3 C17 C18 164.2(3) . . . . ?
C16 N3 C17 C20 -178.2(3) . . . . ?
C8 N3 C17 C20 -14.3(6) . . . . ?
C21 C20 C17 C18 135.0(5) . . . . ?
C22 C20 C17 C18 -44.5(6) . . . . ?
C21 C20 C17 N3 -46.8(5) . . . . ?
C22 C20 C17 N3 133.6(4) . . . . ?
N2 N1 C7 C9 -0.9(5) . . . . ?
N2 N1 C7 C6 -179.7(4) . . . . ?
N1 C7 C6 C5 -4.8(6) . . . . ?
C9 C7 C6 C5 176.6(4) . . . . ?
N1 C7 C6 C4 175.0(4) . . . . ?
C9 C7 C6 C4 -3.6(7) . . . . ?
N1 N2 C8 C9 0.6(5) . . . . ?
C10 N2 C8 C9 -176.2(4) . . . . ?
N1 N2 C8 N3 -177.3(3) . . . . ?
C10 N2 C8 N3 6.0(6) . . . . ?
C16 N3 C8 N2 73.2(5) . . . . ?
C17 N3 C8 N2 -88.6(5) . . . . ?
C16 N3 C8 C9 -104.1(5) . . . . ?
C17 N3 C8 C9 94.2(5) . . . . ?
N3 C17 C18 C19 -0.2(4) . . . . ?
C20 C17 C18 C19 178.2(4) . . . . ?
N3 C17 C18 C26 177.0(4) . . . . ?
C20 C17 C18 C26 -4.6(7) . . . . ?
C22 C20 C21 C23 -2.9(6) . . . . ?
C17 C20 C21 C23 177.6(4) . . . . ?
C32 N5 C16 C19 -135.1(5) . . . . ?
C32 N5 C16 N3 48.3(6) . . . . ?
C17 N3 C16 N5 177.1(4) . . . . ?
C8 N3 C16 N5 12.8(6) . . . . ?
C17 N3 C16 C19 -0.3(4) . . . . ?
C8 N3 C16 C19 -164.5(3) . . . . ?
C5 C6 C4 C3 -2.3(7) . . . . ?
C7 C6 C4 C3 178.0(5) . . . . ?
C21 C20 C22 C24 1.8(6) . . . . ?
C17 C20 C22 C24 -178.7(4) . . . . ?
C20 C21 C23 C25 2.3(7) . . . . ?
C20 C22 C24 C25 -0.1(7) . . . . ?
C21 C23 C25 C24 -0.5(7) . . . . ?
C21 C23 C25 N4 179.8(4) . . . . ?
C22 C24 C25 C23 -0.6(7) . . . . ?
C22 C24 C25 N4 179.1(4) . . . . ?
N2 C8 C9 C7 -1.0(5) . . . . ?
N3 C8 C9 C7 176.5(4) . . . . ?
N1 C7 C9 C8 1.2(5) . . . . ?
C6 C7 C9 C8 179.9(4) . . . . ?
C4 C6 C5 C2 2.1(7) . . . . ?
C7 C6 C5 C2 -178.2(4) . . . . ?
C16 N5 C32 C37 165.5(4) . . . . ?
C16 N5 C32 C33 43.1(6) . . . . ?
C23 C25 N4 O1 -169.1(5) . . . . ?
C24 C25 N4 O1 11.2(8) . . . . ?
C23 C25 N4 O2 9.9(8) . . . . ?
C24 C25 N4 O2 -169.8(6) . . . . ?
N5 C16 C19 C18 -176.9(4) . . . . ?
N3 C16 C19 C18 0.2(5) . . . . ?
N5 C16 C19 C29 11.0(7) . . . . ?
N3 C16 C19 C29 -171.9(4) . . . . ?
C17 C18 C19 C16 0.0(5) . . . . ?
C26 C18 C19 C16 -177.0(4) . . . . ?
C17 C18 C19 C29 170.7(5) . . . . ?
C26 C18 C19 C29 -6.3(8) . . . . ?
C6 C4 C3 C1 0.6(8) . . . . ?
C6 C5 C2 C1 -0.3(8) . . . . ?
C27 O4 C26 O3 -2.5(10) . . . . ?
C27 O4 C26 C18 179.1(7) . . . . ?
C17 C18 C26 O3 -58.6(7) . . . . ?
C19 C18 C26 O3 118.1(7) . . . . ?
C17 C18 C26 O4 119.8(5) . . . . ?
C19 C18 C26 O4 -63.6(6) . . . . ?
C11 C10 C12 C13 0.0(8) . . . . ?
N2 C10 C12 C13 179.7(5) . . . . ?
C5 C2 C1 C3 -1.4(8) . . . . ?
C5 C2 C1 Cl1 -179.6(4) . . . . ?
C4 C3 C1 C2 1.3(8) . . . . ?
C4 C3 C1 Cl1 179.4(4) . . . . ?
N5 C32 C33 C34 178.2(4) . . . . ?
C37 C32 C33 C34 55.7(6) . . . . ?
C30 O6 C29 O5 -1.4(11) . . . . ?
C30 O6 C29 C19 -177.5(9) . . . . ?
C16 C19 C29 O5 -16.4(8) . . . . ?
C18 C19 C29 O5 173.8(5) . . . . ?
C16 C19 C29 O6 159.7(4) . . . . ?
C18 C19 C29 O6 -10.1(7) . . . . ?
C10 C12 C13 C14 -0.2(9) . . . . ?
N5 C32 C37 C36 -179.7(4) . . . . ?
C33 C32 C37 C36 -55.3(5) . . . . ?
C12 C13 C14 C15 -0.7(10) . . . . ?
C34 C35 C36 C37 -55.1(8) . . . . ?
C32 C37 C36 C35 56.1(7) . . . . ?
C32 C33 C34 C35 -57.2(6) . . . . ?
C36 C35 C34 C33 56.5(7) . . . . ?
C13 C14 C15 C11 1.8(10) . . . . ?
C12 C10 C11 C15 1.2(9) . . . . ?
N2 C10 C11 C15 -178.6(5) . . . . ?
C14 C15 C11 C10 -2.0(10) . . . . ?
C29 O6 C30 C31 166.1(10) . . . . ?
C26 O4 C27 C28 179.3(13) . . . . ?
C38 C38 C39 C40 -177.8(17) 2_767 . . . ?
