#------------------------------------------------------------------------------
#$Date: 2023-11-30 04:23:03 +0200 (Thu, 30 Nov 2023) $
#$Revision: 287874 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/78/7247802.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_7247802
loop_
_publ_author_name
'Khurshid, Afshan'
'Tanveer, Tania'
'Hafeez, Komal'
'Ahmed, Maqsood'
'Akhtar, Zareen'
'Zafar, M. Naveed'
_publ_section_title
;
 Palladium-anchored donor-flexible pyridylidene amide (PYA)
 electrocatalysts for CO2 reduction
;
_journal_issue                   49
_journal_name_full               'RSC Advances'
_journal_page_first              34817
_journal_page_last               34825
_journal_paper_doi               10.1039/D3RA06477H
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         '2(Cl), C31 H27 N5 O2, H2 O'
_chemical_formula_sum            'C31 H29 Cl2 N5 O3'
_chemical_formula_weight         590.513
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     direct
_audit_creation_date             2023-07-15
_audit_creation_method
;FinalCif V118 by Daniel Kratzert, Freiburg 2023,
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2023-07-15 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                91.744(1)
_cell_angle_beta                 101.920(2)
_cell_angle_gamma                109.870(1)
_cell_formula_units_Z            2
_cell_length_a                   9.2037(4)
_cell_length_b                   11.6728(5)
_cell_length_c                   14.0506(6)
_cell_measurement_reflns_used    850
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      2.26
_cell_volume                     1380.69(10)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.9968
_diffrn_measured_fraction_theta_max 0.9961
_diffrn_measurement_device       'Four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.9968
_diffrn_reflns_Laue_measured_fraction_max 0.9961
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            39400
_diffrn_reflns_point_group_measured_fraction_full 0.9968
_diffrn_reflns_point_group_measured_fraction_max 0.9961
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         2.26
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1660 before and 0.0989 after correction.
The Ratio of minimum to maximum transmission is 0.6743.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       block
_exptl_crystal_F_000             616.946
_refine_diff_density_max         2.8026
_refine_diff_density_min         -1.5084
_refine_diff_density_rms         0.1280
_refine_ls_d_res_high            0.7991
_refine_ls_d_res_low             9.0216
_refine_ls_goodness_of_fit_ref   1.0674
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    55
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5655
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0674
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0956
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1565P)²+4.0463P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2561
_refine_ls_wR_factor_ref         0.2773
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                4737
_reflns_number_total             5655
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3ra06477h2.cif
_cod_data_source_block           1B_Komal_NavedZafar_QAU_100K_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               7247802
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O3(H3a,H3b)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), C25(H25a,H25b)
2.c Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), C5(H5), C6(H6), C3(H3), C31(H31), C27(H27), C2(H2a), C1(H1),
 C17(H17), C15(H15), C16(H16), C21(H21), C30(H30), C29(H29), C11(H11), C12(H12),
  C24(H24), C23(H23), C22(H22), C28(H28), C9(H9), C8(H8)
;
_olex2_submission_special_instructions 'No special instructions were received'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cobra Cryo device'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
Cl1 Cl 0.74528(11) 0.54218(9) 0.19976(9) 0.0391(3) Uani 1.000000 .
Cl2 Cl 0.74265(17) 0.29930(12) 0.50120(9) 0.0535(4) Uani 1.000000 .
O1 O 0.1581(3) 0.3092(3) -0.0097(2) 0.0338(7) Uani 1.000000 .
O2 O 0.8189(4) 0.1366(3) 0.0689(2) 0.0388(7) Uani 1.000000 .
N2 N 0.3853(3) 0.4369(3) 0.0934(2) 0.0229(6) Uani 1.000000 .
H2 H 0.4870(3) 0.4504(3) 0.1157(2) 0.0275(8) Uiso 1.000000 R
N3 N 0.5328(3) 0.2800(3) 0.0462(2) 0.0217(6) Uani 1.000000 .
N4 N 0.8150(4) 0.2969(3) 0.1645(2) 0.0251(7) Uani 1.000000 .
H4 H 0.7654(4) 0.3490(3) 0.1668(2) 0.0301(8) Uiso 1.000000 R
N1 N 0.1973(4) 0.6665(3) 0.2162(2) 0.0267(7) Uani 1.000000 .
N5 N 1.1840(4) 0.3371(3) 0.4042(2) 0.0284(7) Uani 1.000000 .
O3 O 0.5481(5) 0.3931(4) 0.3410(3) 0.0550(9) Uani 1.000000 .
H3a H 0.608(6) 0.370(7) 0.387(4) 0.0824(14) Uiso 1.000000 G
H3b H 0.613(6) 0.435(6) 0.307(4) 0.0824(14) Uiso 1.000000 G
C20 C 0.9429(4) 0.3108(3) 0.2413(3) 0.0252(8) Uani 1.000000 .
C26 C 1.2596(4) 0.2209(4) 0.5376(3) 0.0288(8) Uani 1.000000 .
C4 C 0.2118(4) 0.8814(4) 0.2396(3) 0.0267(8) Uani 1.000000 .
C13 C 0.3012(4) 0.3421(3) 0.0217(3) 0.0247(7) Uani 1.000000 .
C5 C 0.3552(5) 0.9533(4) 0.3011(3) 0.0278(8) Uani 1.000000 .
H5 H 0.4018(5) 0.9208(4) 0.3553(3) 0.0334(9) Uiso 1.000000 R
C6 C 0.4306(5) 1.0731(4) 0.2833(3) 0.0312(8) Uani 1.000000 .
H6 H 0.5287(5) 1.1225(4) 0.3253(3) 0.0375(10) Uiso 1.000000 R
C3 C 0.1443(5) 0.9295(4) 0.1598(3) 0.0307(9) Uani 1.000000 .
H3 H 0.0465(5) 0.8803(4) 0.1172(3) 0.0369(10) Uiso 1.000000 R
C14 C 0.3950(4) 0.2725(3) -0.0132(3) 0.0241(7) Uani 1.000000 .
C10 C 0.3207(4) 0.5134(3) 0.1334(3) 0.0229(7) Uani 1.000000 .
C18 C 0.6067(4) 0.2087(3) 0.0181(3) 0.0246(7) Uani 1.000000 .
C19 C 0.7581(4) 0.2102(4) 0.0854(3) 0.0255(8) Uani 1.000000 .
C7 C 0.1321(5) 0.7517(4) 0.2591(3) 0.0315(9) Uani 1.000000 .
H7a H 0.0166(5) 0.7255(4) 0.2306(3) 0.0378(10) Uiso 1.000000 R
H7b H 0.1479(5) 0.7477(4) 0.3306(3) 0.0378(10) Uiso 1.000000 R
C31 C 1.3174(5) 0.1314(4) 0.5135(3) 0.0324(9) Uani 1.000000 .
H31 H 1.3920(5) 0.1484(4) 0.4734(3) 0.0389(11) Uiso 1.000000 R
C27 C 1.1535(5) 0.1954(4) 0.5978(3) 0.0388(10) Uani 1.000000 .
H27 H 1.1131(5) 0.2561(4) 0.6150(3) 0.0465(12) Uiso 1.000000 R
C2 C 0.2199(5) 1.0491(4) 0.1424(3) 0.0342(9) Uani 1.000000 .
H2a H 0.1735(5) 1.0819(4) 0.0882(3) 0.0411(11) Uiso 1.000000 R
C1 C 0.3617(5) 1.1204(4) 0.2035(3) 0.0329(9) Uani 1.000000 .
H1 H 0.4130(5) 1.2023(4) 0.1913(3) 0.0395(11) Uiso 1.000000 R
C17 C 0.5492(5) 0.1302(4) -0.0688(3) 0.0272(8) Uani 1.000000 .
H17 H 0.6044(5) 0.0796(4) -0.0851(3) 0.0326(9) Uiso 1.000000 R
C15 C 0.3300(5) 0.1990(4) -0.1019(3) 0.0314(9) Uani 1.000000 .
H15 H 0.2327(5) 0.1977(4) -0.1421(3) 0.0376(10) Uiso 1.000000 R
C16 C 0.4098(5) 0.1278(4) -0.1306(3) 0.0314(9) Uani 1.000000 .
H16 H 0.3697(5) 0.0781(4) -0.1917(3) 0.0377(10) Uiso 1.000000 R
C21 C 1.0535(5) 0.2532(4) 0.2402(3) 0.0352(9) Uani 1.000000 .
H21 H 1.0471(5) 0.2043(4) 0.1832(3) 0.0422(11) Uiso 1.000000 R
C30 C 1.2677(5) 0.0175(4) 0.5471(3) 0.0400(10) Uani 1.000000 .
H30 H 1.3070(5) -0.0435(4) 0.5292(3) 0.0480(12) Uiso 1.000000 R
C29 C 1.1604(5) -0.0079(5) 0.6069(3) 0.0420(11) Uani 1.000000 .
H29 H 1.1250(5) -0.0862(5) 0.6298(3) 0.0504(13) Uiso 1.000000 R
C25 C 1.3054(5) 0.3414(4) 0.4943(3) 0.0334(9) Uani 1.000000 .
H25a H 1.4099(5) 0.3590(4) 0.4779(3) 0.0401(11) Uiso 1.000000 R
H25b H 1.3150(5) 0.4082(4) 0.5430(3) 0.0401(11) Uiso 1.000000 R
C11 C 0.3235(5) 0.6468(4) 0.2669(3) 0.0351(9) Uani 1.000000 .
H11 H 0.3701(5) 0.6853(4) 0.3319(3) 0.0421(11) Uiso 1.000000 R
C12 C 0.3884(5) 0.5722(4) 0.2277(3) 0.0362(10) Uani 1.000000 .
H12 H 0.4799(5) 0.5608(4) 0.2651(3) 0.0434(12) Uiso 1.000000 R
C24 C 0.9655(6) 0.3873(4) 0.3242(3) 0.0409(11) Uani 1.000000 .
H24 H 0.8983(6) 0.4333(4) 0.3259(3) 0.0491(13) Uiso 1.000000 R
C23 C 1.0852(6) 0.3968(4) 0.4039(3) 0.0407(11) Uani 1.000000 .
H23 H 1.0975(6) 0.4483(4) 0.4609(3) 0.0489(13) Uiso 1.000000 R
C22 C 1.1710(5) 0.2682(5) 0.3225(3) 0.0376(10) Uani 1.000000 .
H22 H 1.2455(5) 0.2285(5) 0.3216(3) 0.0451(12) Uiso 1.000000 R
C28 C 1.1058(6) 0.0828(5) 0.6328(3) 0.0447(11) Uani 1.000000 .
H28 H 1.0347(6) 0.0672(5) 0.6752(3) 0.0536(13) Uiso 1.000000 R
C9 C 0.1950(6) 0.5415(5) 0.0800(4) 0.0461(12) Uani 1.000000 .
H9 H 0.1494(6) 0.5072(5) 0.0139(4) 0.0553(15) Uiso 1.000000 R
C8 C 0.1362(5) 0.6184(5) 0.1221(4) 0.0471(13) Uani 1.000000 .
H8 H 0.0512(5) 0.6380(5) 0.0844(4) 0.0565(15) Uiso 1.000000 R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
C13 N2 H2 117.85(19) . . ?
C10 N2 H2 117.85(19) . . ?
C10 N2 C13 124.3(3) . . ?
C18 N3 C14 116.8(3) . . ?
C20 N4 H4 116.8(2) . . ?
C19 N4 H4 116.76(19) . . ?
C19 N4 C20 126.5(3) . . ?
C11 N1 C7 120.7(3) . . ?
C8 N1 C7 119.4(3) . . ?
C8 N1 C11 119.7(3) . . ?
C23 N5 C25 121.4(3) . . ?
C22 N5 C25 119.6(3) . . ?
C22 N5 C23 119.0(3) . . ?
H3b O3 H3a 104.6 . . ?
C21 C20 N4 124.0(3) . . ?
C24 C20 N4 118.6(3) . . ?
C24 C20 C21 117.4(4) . . ?
C27 C26 C31 118.9(4) . . ?
C25 C26 C31 120.1(4) . . ?
C25 C26 C27 120.9(4) . . ?
C3 C4 C5 119.8(4) . . ?
C7 C4 C5 119.4(4) . . ?
C7 C4 C3 120.8(4) . . ?
N2 C13 O1 123.6(3) . . ?
C14 C13 O1 120.5(3) . . ?
C14 C13 N2 115.8(3) . . ?
H5 C5 C4 120.0(2) . . ?
C6 C5 C4 119.9(4) . . ?
C6 C5 H5 120.0(2) . . ?
H6 C6 C5 120.1(2) . . ?
C1 C6 C5 119.8(4) . . ?
C1 C6 H6 120.1(2) . . ?
H3 C3 C4 120.0(2) . . ?
C2 C3 C4 120.0(4) . . ?
C2 C3 H3 120.0(2) . . ?
C13 C14 N3 117.7(3) . . ?
C15 C14 N3 123.7(3) . . ?
C15 C14 C13 118.4(3) . . ?
C12 C10 N2 120.5(3) . . ?
C9 C10 N2 122.3(3) . . ?
C9 C10 C12 117.0(4) . . ?
C19 C18 N3 118.3(3) . . ?
C17 C18 N3 123.7(3) . . ?
C17 C18 C19 118.0(3) . . ?
N4 C19 O2 124.6(3) . . ?
C18 C19 O2 120.6(3) . . ?
C18 C19 N4 114.8(3) . . ?
C4 C7 N1 111.3(3) . . ?
H7a C7 N1 109.37(19) . . ?
H7a C7 C4 109.4(2) . . ?
H7b C7 N1 109.4(2) . . ?
H7b C7 C4 109.4(2) . . ?
H7b C7 H7a 108.0 . . ?
H31 C31 C26 119.6(3) . . ?
C30 C31 C26 120.7(4) . . ?
C30 C31 H31 119.6(3) . . ?
H27 C27 C26 119.8(3) . . ?
C28 C27 C26 120.5(4) . . ?
C28 C27 H27 119.8(3) . . ?
H2a C2 C3 119.9(2) . . ?
C1 C2 C3 120.2(4) . . ?
C1 C2 H2a 119.9(3) . . ?
C2 C1 C6 120.3(4) . . ?
H1 C1 C6 119.9(2) . . ?
H1 C1 C2 119.9(3) . . ?
H17 C17 C18 120.8(2) . . ?
C16 C17 C18 118.3(3) . . ?
C16 C17 H17 120.8(2) . . ?
H15 C15 C14 120.7(2) . . ?
C16 C15 C14 118.6(3) . . ?
C16 C15 H15 120.7(2) . . ?
C15 C16 C17 118.8(4) . . ?
H16 C16 C17 120.6(2) . . ?
H16 C16 C15 120.6(2) . . ?
H21 C21 C20 120.4(2) . . ?
C22 C21 C20 119.2(4) . . ?
C22 C21 H21 120.4(2) . . ?
H30 C30 C31 119.9(3) . . ?
C29 C30 C31 120.2(4) . . ?
C29 C30 H30 119.9(3) . . ?
H29 C29 C30 120.6(3) . . ?
C28 C29 C30 118.9(4) . . ?
C28 C29 H29 120.6(3) . . ?
C26 C25 N5 110.6(3) . . ?
H25a C25 N5 109.5(2) . . ?
H25a C25 C26 109.5(2) . . ?
H25b C25 N5 109.5(2) . . ?
H25b C25 C26 109.5(2) . . ?
H25b C25 H25a 108.1 . . ?
H11 C11 N1 119.2(2) . . ?
C12 C11 N1 121.6(4) . . ?
C12 C11 H11 119.2(2) . . ?
C11 C12 C10 120.2(4) . . ?
H12 C12 C10 119.9(2) . . ?
H12 C12 C11 119.9(2) . . ?
H24 C24 C20 120.1(2) . . ?
C23 C24 C20 119.9(4) . . ?
C23 C24 H24 120.1(3) . . ?
C24 C23 N5 122.4(4) . . ?
H23 C23 N5 118.8(2) . . ?
H23 C23 C24 118.8(3) . . ?
C21 C22 N5 122.0(4) . . ?
H22 C22 N5 119.0(2) . . ?
H22 C22 C21 119.0(2) . . ?
C29 C28 C27 120.8(4) . . ?
H28 C28 C27 119.6(3) . . ?
H28 C28 C29 119.6(3) . . ?
H9 C9 C10 119.8(2) . . ?
C8 C9 C10 120.4(4) . . ?
C8 C9 H9 119.8(3) . . ?
C9 C8 N1 120.8(4) . . ?
H8 C8 N1 119.6(2) . . ?
H8 C8 C9 119.6(3) . . ?
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
O1 C13 1.217(5) . ?
O2 C19 1.214(5) . ?
N2 H2 0.8800 . ?
N2 C13 1.366(5) . ?
N2 C10 1.392(5) . ?
N3 C14 1.339(5) . ?
N3 C18 1.337(5) . ?
N4 H4 0.8800 . ?
N4 C20 1.382(5) . ?
N4 C19 1.366(5) . ?
N1 C7 1.493(5) . ?
N1 C11 1.326(5) . ?
N1 C8 1.347(6) . ?
N5 C25 1.492(5) . ?
N5 C23 1.320(5) . ?
N5 C22 1.343(5) . ?
O3 H3a 0.8699 . ?
O3 H3b 0.8694 . ?
C20 C21 1.400(5) . ?
C20 C24 1.381(6) . ?
C26 C31 1.386(6) . ?
C26 C27 1.384(6) . ?
C26 C25 1.512(6) . ?
C4 C5 1.387(5) . ?
C4 C3 1.396(6) . ?
C4 C7 1.503(6) . ?
C13 C14 1.508(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(6) . ?
C6 H6 0.9500 . ?
C6 C1 1.396(6) . ?
C3 H3 0.9500 . ?
C3 C2 1.386(6) . ?
C14 C15 1.387(5) . ?
C10 C12 1.388(6) . ?
C10 C9 1.387(6) . ?
C18 C19 1.508(5) . ?
C18 C17 1.395(5) . ?
C7 H7a 0.9900 . ?
C7 H7b 0.9900 . ?
C31 H31 0.9500 . ?
C31 C30 1.383(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(7) . ?
C2 H2a 0.9500 . ?
C2 C1 1.373(6) . ?
C1 H1 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.384(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(6) . ?
C16 H16 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.371(6) . ?
C30 H30 0.9500 . ?
C30 C29 1.389(7) . ?
C29 H29 0.9500 . ?
C29 C28 1.385(7) . ?
C25 H25a 0.9900 . ?
C25 H25b 0.9900 . ?
C11 H11 0.9500 . ?
C11 C12 1.370(6) . ?
C12 H12 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.371(6) . ?
C23 H23 0.9500 . ?
C22 H22 0.9500 . ?
C28 H28 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.370(6) . ?
C8 H8 0.9500 . ?
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
O1 C13 N2 C10 -5.5(5) . . . . ?
O1 C13 C14 N3 -155.1(4) . . . . ?
O1 C13 C14 C15 21.3(5) . . . . ?
O2 C19 N4 C20 -4.4(5) . . . . ?
O2 C19 C18 N3 171.0(4) . . . . ?
O2 C19 C18 C17 -7.2(5) . . . . ?
N2 C13 C14 N3 21.0(4) . . . . ?
N2 C13 C14 C15 -162.6(3) . . . . ?
N2 C10 C12 C11 -179.6(4) . . . . ?
N2 C10 C9 C8 -179.3(5) . . . . ?
N3 C14 C15 C16 1.0(5) . . . . ?
N3 C18 C19 N4 -7.4(4) . . . . ?
N3 C18 C17 C16 1.5(4) . . . . ?
N4 C20 C21 C22 -176.5(4) . . . . ?
N4 C20 C24 C23 175.8(4) . . . . ?
N4 C19 C18 C17 174.3(3) . . . . ?
N1 C7 C4 C5 -83.8(4) . . . . ?
N1 C7 C4 C3 95.3(3) . . . . ?
N1 C11 C12 C10 -1.1(5) . . . . ?
N1 C8 C9 C10 -1.1(6) . . . . ?
N5 C25 C26 C31 94.0(4) . . . . ?
N5 C25 C26 C27 -82.7(4) . . . . ?
N5 C23 C24 C20 1.6(6) . . . . ?
N5 C22 C21 C20 -0.4(6) . . . . ?
C26 C31 C30 C29 -1.0(4) . . . . ?
C26 C27 C28 C29 -1.4(5) . . . . ?
C4 C5 C6 C1 -0.1(4) . . . . ?
C4 C3 C2 C1 0.3(4) . . . . ?
C13 C14 C15 C16 -175.1(4) . . . . ?
C5 C6 C1 C2 -0.1(5) . . . . ?
C6 C1 C2 C3 -0.0(4) . . . . ?
C14 C15 C16 C17 1.6(5) . . . . ?
C18 C17 C16 C15 -2.7(4) . . . . ?
C31 C30 C29 C28 -0.6(5) . . . . ?
C27 C28 C29 C30 1.8(5) . . . . ?
