#------------------------------------------------------------------------------
#$Date: 2021-10-06 17:51:00 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269674 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/34/7243411.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_7243411
loop_
_publ_author_name
'Aryaeifar, Mahnaz'
'Amiri Rudbari, Hadi'
'Blacque, Olivier'
'Islam, Mohammad Khairul'
'Scopelliti, Rosario'
'Braun, Jason D.'
'Herbert, David E.'
'Bruno, Giuseppe'
'Janiak, Christoph'
'Enamullah, Mohammed'
_publ_section_title
;
 Schiff base ligands derived from
 1,2-bis(2′-nitro-/amino-phenoxy)-3-R-benzene and
 2-hydroxy-1-naphthaldehyde and their Cu/Zn(ii) complexes: synthesis,
 characterization, X-ray structures and computational studies
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              6322
_journal_page_last               6339
_journal_paper_doi               10.1039/D1CE00829C
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C41 H30 N2 O4'
_chemical_formula_sum            'C41 H30 N2 O4'
_chemical_formula_weight         614.67
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-10-23 deposited with the CCDC.	2021-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                95.51(2)
_cell_angle_beta                 104.51(2)
_cell_angle_gamma                96.46(2)
_cell_formula_units_Z            2
_cell_length_a                   7.639(2)
_cell_length_b                   14.165(4)
_cell_length_c                   14.697(4)
_cell_measurement_reflns_used    53
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      3
_cell_volume                     1517.0(7)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-2000)'
_computing_molecular_graphics    'Mercury 4.3.0 (CCDC, 2019)'
_computing_publication_material  'CIFTab (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19204
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         1.443
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker, 2008) was used for absorption correction.
wR2(int) was 0.0790 before and 0.0674 after correction.
The Ration of minimum to maximum transmission is 0.8440.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       prism
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.495
_exptl_crystal_size_mid          0.396
_exptl_crystal_size_min          0.331
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.037(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         6784
_refine_ls_number_restraints     222
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.1475
_refine_ls_R_factor_gt           0.0907
_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)+(0.0841P)²+1.4644P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2117
_refine_ls_wR_factor_ref         0.2438
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4161
_reflns_number_total             6784
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00829c2.cif
_cod_data_source_block           ma-2
_cod_depositor_comments
'Adding full bibliography for 7243407--7243413.cif.'
_cod_original_cell_volume        1517.0(8)
_cod_database_code               7243411
_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   0.958
_shelx_estimated_absorpt_t_max   0.972
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
O1 O 0.4249(10) 0.4911(6) 0.2186(5) 0.0399(19) Uani 0.474(6) 1 d . . P A 1
O2 O 0.1295(11) 0.5392(6) 0.2778(5) 0.0356(16) Uani 0.474(6) 1 d . . P A 1
O3 O 0.3551(9) 0.4806(6) 0.2333(5) 0.0359(15) Uani 0.526(6) 1 d . . P A 2
O4 O 0.0985(10) 0.5756(5) 0.2926(4) 0.0333(15) Uani 0.526(6) 1 d . . P A 2
O5 O 0.0360(3) 0.71676(17) 0.11800(16) 0.0480(6) Uani 1 1 d . . . . .
H5 H 0.089904 0.701369 0.170490 0.072 Uiso 0.30(4) 1 calc R U P B 2
O6 O 0.7550(3) 0.61539(17) 0.39821(16) 0.0470(6) Uani 1 1 d . . . . .
H6 H 0.664100 0.611017 0.351165 0.070 Uiso 0.30(4) 1 calc R U P B 2
N1 N 0.2627(4) 0.7349(2) 0.28072(18) 0.0422(7) Uani 1 1 d . . . . .
H1 H 0.169892 0.702292 0.236641 0.051 Uiso 0.70(4) 1 calc R U P B 1
N2 N 0.6107(4) 0.6438(2) 0.22880(19) 0.0477(8) Uani 1 1 d . . . . .
H2 H 0.619775 0.608593 0.275503 0.057 Uiso 0.70(4) 1 calc R U P B 1
C1 C 0.2958(13) 0.4180(6) 0.2266(5) 0.0297(17) Uani 0.474(6) 1 d . U P A 1
C2 C 0.1451(17) 0.4432(9) 0.2588(9) 0.026(2) Uani 0.474(6) 1 d . U P A 1
C3 C 0.0104(9) 0.3726(5) 0.2679(4) 0.0306(16) Uani 0.474(6) 1 d . U P A 1
C4 C 0.029(4) 0.280(2) 0.2525(16) 0.033(3) Uani 0.474(6) 1 d . U P A 1
H4 H -0.059067 0.232301 0.262089 0.039 Uiso 0.474(6) 1 calc R U P A 1
C5 C 0.1863(10) 0.2527(5) 0.2207(4) 0.0361(18) Uani 0.474(6) 1 d . U P A 1
H5A H 0.198276 0.186937 0.208438 0.043 Uiso 0.474(6) 1 calc R U P A 1
C6 C 0.3175(13) 0.3237(6) 0.2087(6) 0.0321(19) Uani 0.474(6) 1 d . U P A 1
H6A H 0.420135 0.307163 0.188520 0.038 Uiso 0.474(6) 1 calc R U P A 1
C7 C 0.0686(10) 0.4755(6) 0.2758(4) 0.0258(14) Uani 0.526(6) 1 d . U P A 2
C8 C 0.1992(15) 0.4280(8) 0.2442(7) 0.025(2) Uani 0.526(6) 1 d . U P A 2
C9 C 0.1742(8) 0.3283(4) 0.2278(4) 0.0312(14) Uani 0.526(6) 1 d . U P A 2
C10 C 0.018(4) 0.275(2) 0.2356(14) 0.030(3) Uani 0.526(6) 1 d . U P A 2
H10 H -0.001132 0.206791 0.221702 0.035 Uiso 0.526(6) 1 calc R U P A 2
C11 C -0.1183(8) 0.3260(4) 0.2661(4) 0.0321(15) Uani 0.526(6) 1 d . U P A 2
H11 H -0.227563 0.290971 0.272079 0.038 Uiso 0.526(6) 1 calc R U P A 2
C12 C -0.0893(11) 0.4261(6) 0.2864(6) 0.0322(18) Uani 0.526(6) 1 d . U P A 2
H12 H -0.176715 0.459135 0.307189 0.039 Uiso 0.526(6) 1 calc R U P A 2
C13 C 0.3182(12) 0.2775(6) 0.1992(6) 0.043(2) Uani 0.526(6) 1 d . U P A 2
H13A H 0.328929 0.293824 0.137344 0.064 Uiso 0.526(6) 1 calc R U P A 2
H13B H 0.283998 0.208160 0.195106 0.064 Uiso 0.526(6) 1 calc R U P A 2
H13C H 0.435567 0.297483 0.246535 0.064 Uiso 0.526(6) 1 calc R U P A 2
C14 C -0.1514(12) 0.4001(8) 0.2984(7) 0.041(2) Uani 0.474(6) 1 d . U P A 1
H14A H -0.109790 0.444175 0.357666 0.062 Uiso 0.474(6) 1 calc R U P A 1
H14B H -0.224588 0.342595 0.308454 0.062 Uiso 0.474(6) 1 calc R U P A 1
H14C H -0.225864 0.431695 0.249200 0.062 Uiso 0.474(6) 1 calc R U P A 1
C15 C 0.2382(5) 0.6027(3) 0.3695(2) 0.0513(10) Uani 1 1 d . . . . .
C16 C 0.2810(5) 0.5592(3) 0.4512(2) 0.0519(10) Uani 1 1 d . . . . .
H16 H 0.224834 0.496091 0.451913 0.062 Uiso 1 1 calc R U . . .
C17 C 0.4058(5) 0.6079(3) 0.5318(2) 0.0484(9) Uani 1 1 d . . . . .
H17 H 0.437520 0.577616 0.587414 0.058 Uiso 1 1 calc R U . . .
C18 C 0.4844(5) 0.7008(3) 0.5313(2) 0.0492(9) Uani 1 1 d . . . . .
H18 H 0.568763 0.734431 0.586923 0.059 Uiso 1 1 calc R U . . .
C19 C 0.4403(5) 0.7452(3) 0.4496(2) 0.0467(9) Uani 1 1 d . . . . .
H19 H 0.494503 0.809067 0.449990 0.056 Uiso 1 1 calc R U . . .
C20 C 0.3166(4) 0.6964(3) 0.3669(2) 0.0400(8) Uani 1 1 d . . . . .
C21 C 0.3394(4) 0.8150(2) 0.2608(2) 0.0384(8) Uani 1 1 d . . . . .
H21 H 0.440715 0.850994 0.307072 0.046 Uiso 1 1 calc R U . . .
C22 C 0.2770(4) 0.8498(2) 0.1733(2) 0.0363(7) Uani 1 1 d . . . . .
C23 C 0.1218(4) 0.7960(2) 0.1039(2) 0.0386(7) Uani 1 1 d . . . . .
C24 C 0.0574(5) 0.8334(3) 0.0157(2) 0.0484(9) Uani 1 1 d . . . . .
H24 H -0.043457 0.798116 -0.031371 0.058 Uiso 1 1 calc R U . . .
C25 C 0.1370(5) 0.9174(3) -0.0016(2) 0.0502(9) Uani 1 1 d . . . . .
H25 H 0.090531 0.939213 -0.060905 0.060 Uiso 1 1 calc R U . . .
C26 C 0.2897(5) 0.9752(2) 0.0664(2) 0.0417(8) Uani 1 1 d . . . . .
C27 C 0.3622(4) 0.9406(2) 0.1534(2) 0.0380(7) Uani 1 1 d . . . . .
C28 C 0.5165(5) 0.9971(3) 0.2179(3) 0.0565(11) Uani 1 1 d . . . . .
H28 H 0.567907 0.976102 0.277062 0.068 Uiso 1 1 calc R U . . .
C29 C 0.5931(6) 1.0820(3) 0.1963(3) 0.0627(12) Uani 1 1 d . . . . .
H29 H 0.697574 1.117890 0.240450 0.075 Uiso 1 1 calc R U . . .
C30 C 0.5205(5) 1.1163(3) 0.1109(3) 0.0537(10) Uani 1 1 d . . . . .
H30 H 0.572616 1.175666 0.097163 0.064 Uiso 1 1 calc R U . . .
C31 C 0.3717(5) 1.0621(3) 0.0470(3) 0.0517(9) Uani 1 1 d . . . . .
H31 H 0.322953 1.084065 -0.011949 0.062 Uiso 1 1 calc R U . . .
C32 C 0.3648(6) 0.5235(3) 0.1403(2) 0.0558(11) Uani 1 1 d . . . . .
C33 C 0.4828(5) 0.6069(3) 0.1413(2) 0.0512(10) Uani 1 1 d . . . . .
C34 C 0.4693(6) 0.6473(4) 0.0578(3) 0.0647(12) Uani 1 1 d . . . . .
H34 H 0.548840 0.703768 0.057338 0.078 Uiso 1 1 calc R U . . .
C35 C 0.3386(6) 0.6051(4) -0.0260(3) 0.0658(12) Uani 1 1 d . . . . .
H35 H 0.328193 0.633702 -0.082675 0.079 Uiso 1 1 calc R U . . .
C36 C 0.2265(6) 0.5227(3) -0.0257(3) 0.0581(11) Uani 1 1 d . . . . .
H36 H 0.140094 0.493854 -0.082758 0.070 Uiso 1 1 calc R U . . .
C37 C 0.2369(6) 0.4807(3) 0.0567(3) 0.0593(11) Uani 1 1 d . . . . .
H37 H 0.158256 0.423604 0.056222 0.071 Uiso 1 1 calc R U . . .
C38 C 0.7165(5) 0.7263(3) 0.2453(2) 0.0454(9) Uani 1 1 d . . . . .
H38 H 0.710708 0.764911 0.195583 0.054 Uiso 1 1 calc R U . . .
C39 C 0.8400(4) 0.7600(2) 0.3357(2) 0.0378(8) Uani 1 1 d . . . . .
C40 C 0.9558(5) 0.8525(2) 0.3531(2) 0.0411(8) Uani 1 1 d . . . . .
C41 C 1.0795(5) 0.8814(2) 0.4444(2) 0.0450(9) Uani 1 1 d . . . . .
C42 C 1.0824(5) 0.8198(3) 0.5166(2) 0.0495(9) Uani 1 1 d . . . . .
H42 H 1.163401 0.839937 0.577699 0.059 Uiso 1 1 calc R U . . .
C43 C 0.9742(5) 0.7343(3) 0.5013(2) 0.0446(8) Uani 1 1 d . . . . .
H43 H 0.979876 0.696408 0.551681 0.054 Uiso 1 1 calc R U . . .
C44 C 0.8508(4) 0.6998(2) 0.4098(2) 0.0405(8) Uani 1 1 d . . . . .
C45 C 0.9551(6) 0.9153(3) 0.2836(3) 0.0525(10) Uani 1 1 d . . . . .
H45 H 0.872053 0.898374 0.222619 0.063 Uiso 1 1 calc R U . . .
C46 C 1.0724(6) 1.0007(3) 0.3026(3) 0.0626(11) Uani 1 1 d . . . . .
H46 H 1.068756 1.041380 0.254568 0.075 Uiso 1 1 calc R U . . .
C47 C 1.1962(7) 1.0280(3) 0.3913(3) 0.0658(12) Uani 1 1 d . . . . .
H47 H 1.276979 1.086573 0.403915 0.079 Uiso 1 1 calc R U . . .
C48 C 1.1993(6) 0.9685(3) 0.4603(3) 0.0630(11) Uani 1 1 d . . . . .
H48 H 1.284565 0.986541 0.520495 0.076 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'
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'
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
C32 O1 C1 108.2(6) . . ?
C2 O2 C15 123.3(7) . . ?
C8 O3 C32 123.3(6) . . ?
C15 O4 C7 108.6(5) . . ?
C21 N1 C20 125.5(3) . . ?
C38 N2 C33 124.9(3) . . ?
C6 C1 O1 121.1(9) . . ?
C6 C1 C2 120.8(10) . . ?
O1 C1 C2 118.0(9) . . ?
O2 C2 C3 120.1(10) . . ?
O2 C2 C1 119.2(11) . . ?
C3 C2 C1 120.6(11) . . ?
C4 C3 C2 119.7(16) . . ?
C4 C3 C14 120.1(15) . . ?
C2 C3 C14 120.1(8) . . ?
C3 C4 C5 120(2) . . ?
C6 C5 C4 119.4(14) . . ?
C1 C6 C5 118.9(9) . . ?
C12 C7 O4 119.8(8) . . ?
C12 C7 C8 121.7(9) . . ?
O4 C7 C8 118.5(8) . . ?
O3 C8 C9 120.4(10) . . ?
O3 C8 C7 119.8(9) . . ?
C9 C8 C7 119.8(10) . . ?
C10 C9 C8 121.4(13) . . ?
C10 C9 C13 118.8(13) . . ?
C8 C9 C13 119.8(8) . . ?
C9 C10 C11 118(2) . . ?
C12 C11 C10 120.8(12) . . ?
C7 C12 C11 118.6(8) . . ?
O4 C15 C16 127.9(4) . . ?
O4 C15 C20 109.3(4) . . ?
C16 C15 C20 121.2(3) . . ?
C16 C15 O2 117.3(4) . . ?
C20 C15 O2 120.6(4) . . ?
C17 C16 C15 119.9(3) . . ?
C16 C17 C18 119.9(3) . . ?
C17 C18 C19 120.3(3) . . ?
C18 C19 C20 120.5(3) . . ?
C15 C20 C19 118.1(3) . . ?
C15 C20 N1 117.1(3) . . ?
C19 C20 N1 124.9(3) . . ?
N1 C21 C22 122.5(3) . . ?
C21 C22 C23 118.7(3) . . ?
C21 C22 C27 121.6(3) . . ?
C23 C22 C27 119.7(3) . . ?
O5 C23 C22 123.0(3) . . ?
O5 C23 C24 118.9(3) . . ?
C22 C23 C24 118.1(3) . . ?
C25 C24 C23 121.6(3) . . ?
C24 C25 C26 122.5(3) . . ?
C31 C26 C27 119.8(3) . . ?
C31 C26 C25 121.8(3) . . ?
C27 C26 C25 118.3(3) . . ?
C26 C27 C28 117.4(3) . . ?
C26 C27 C22 119.7(3) . . ?
C28 C27 C22 122.9(3) . . ?
C29 C28 C27 121.1(3) . . ?
C28 C29 C30 121.4(3) . . ?
C31 C30 C29 118.3(3) . . ?
C30 C31 C26 121.9(4) . . ?
O1 C32 C37 130.8(5) . . ?
O1 C32 C33 106.8(4) . . ?
C37 C32 C33 120.9(4) . . ?
C37 C32 O3 117.0(4) . . ?
C33 C32 O3 121.8(4) . . ?
C34 C33 C32 118.8(3) . . ?
C34 C33 N2 124.4(4) . . ?
C32 C33 N2 116.8(3) . . ?
C33 C34 C35 120.4(4) . . ?
C36 C35 C34 119.8(4) . . ?
C35 C36 C37 121.1(3) . . ?
C36 C37 C32 119.1(4) . . ?
N2 C38 C39 122.0(3) . . ?
C38 C39 C44 118.4(3) . . ?
C38 C39 C40 121.3(3) . . ?
C44 C39 C40 120.3(3) . . ?
C45 C40 C41 117.7(3) . . ?
C45 C40 C39 123.7(3) . . ?
C41 C40 C39 118.6(3) . . ?
C48 C41 C40 119.0(3) . . ?
C48 C41 C42 121.9(3) . . ?
C40 C41 C42 119.0(3) . . ?
C43 C42 C41 122.6(3) . . ?
C42 C43 C44 120.9(3) . . ?
O6 C44 C39 123.3(3) . . ?
O6 C44 C43 118.2(3) . . ?
C39 C44 C43 118.4(3) . . ?
C46 C45 C40 121.4(4) . . ?
C45 C46 C47 120.9(4) . . ?
C48 C47 C46 118.9(4) . . ?
C47 C48 C41 122.0(4) . . ?
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 C32 1.277(8) . ?
O1 C1 1.382(9) . ?
O2 C2 1.386(13) . ?
O2 C15 1.534(8) . ?
O3 C8 1.385(12) . ?
O3 C32 1.564(8) . ?
O4 C15 1.335(7) . ?
O4 C7 1.398(8) . ?
O5 C23 1.296(4) . ?
O6 C44 1.302(4) . ?
N1 C21 1.310(4) . ?
N1 C20 1.411(4) . ?
N2 C38 1.308(5) . ?
N2 C33 1.417(4) . ?
C1 C6 1.372(13) . ?
C1 C2 1.417(12) . ?
C2 C3 1.393(14) . ?
C3 C4 1.33(3) . ?
C3 C14 1.494(12) . ?
C4 C5 1.47(3) . ?
C5 C6 1.394(12) . ?
C7 C12 1.377(11) . ?
C7 C8 1.409(11) . ?
C8 C9 1.394(13) . ?
C9 C10 1.38(3) . ?
C9 C13 1.502(11) . ?
C10 C11 1.47(3) . ?
C11 C12 1.401(11) . ?
C15 C16 1.386(5) . ?
C15 C20 1.401(5) . ?
C16 C17 1.385(5) . ?
C17 C18 1.385(5) . ?
C18 C19 1.393(5) . ?
C19 C20 1.403(5) . ?
C21 C22 1.412(4) . ?
C22 C23 1.438(4) . ?
C22 C27 1.463(4) . ?
C23 C24 1.440(4) . ?
C24 C25 1.351(5) . ?
C25 C26 1.440(5) . ?
C26 C31 1.404(5) . ?
C26 C27 1.418(4) . ?
C27 C28 1.419(5) . ?
C28 C29 1.377(5) . ?
C29 C30 1.397(5) . ?
C30 C31 1.377(5) . ?
C32 C37 1.398(5) . ?
C32 C33 1.399(6) . ?
C33 C34 1.389(6) . ?
C34 C35 1.408(5) . ?
C35 C36 1.369(6) . ?
C36 C37 1.388(6) . ?
C38 C39 1.425(4) . ?
C39 C44 1.438(5) . ?
C39 C40 1.459(5) . ?
C40 C45 1.416(5) . ?
C40 C41 1.426(4) . ?
C41 C48 1.414(5) . ?
C41 C42 1.435(5) . ?
C42 C43 1.353(5) . ?
C43 C44 1.440(4) . ?
C45 C46 1.382(6) . ?
C46 C47 1.396(6) . ?
C47 C48 1.377(6) . ?
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
C32 O1 C1 C6 102.2(9) . . . . ?
C32 O1 C1 C2 -81.2(10) . . . . ?
C15 O2 C2 C3 103.1(11) . . . . ?
C15 O2 C2 C1 -79.3(13) . . . . ?
C6 C1 C2 O2 178.8(7) . . . . ?
O1 C1 C2 O2 2.2(15) . . . . ?
C6 C1 C2 C3 -3.6(15) . . . . ?
O1 C1 C2 C3 179.8(7) . . . . ?
O2 C2 C3 C4 -177.9(14) . . . . ?
C1 C2 C3 C4 4.6(18) . . . . ?
O2 C2 C3 C14 -0.1(14) . . . . ?
C1 C2 C3 C14 -177.7(9) . . . . ?
C2 C3 C4 C5 -3(2) . . . . ?
C14 C3 C4 C5 178.8(12) . . . . ?
C3 C4 C5 C6 1(2) . . . . ?
O1 C1 C6 C5 178.0(7) . . . . ?
C2 C1 C6 C5 1.4(12) . . . . ?
C4 C5 C6 C1 -0.3(14) . . . . ?
C15 O4 C7 C12 112.6(7) . . . . ?
C15 O4 C7 C8 -70.0(9) . . . . ?
C32 O3 C8 C9 95.4(11) . . . . ?
C32 O3 C8 C7 -87.3(11) . . . . ?
C12 C7 C8 O3 179.2(7) . . . . ?
O4 C7 C8 O3 1.9(13) . . . . ?
C12 C7 C8 C9 -3.4(13) . . . . ?
O4 C7 C8 C9 179.3(6) . . . . ?
O3 C8 C9 C10 -178.2(12) . . . . ?
C7 C8 C9 C10 4.5(16) . . . . ?
O3 C8 C9 C13 0.6(12) . . . . ?
C7 C8 C9 C13 -176.7(8) . . . . ?
C8 C9 C10 C11 -3(2) . . . . ?
C13 C9 C10 C11 178.4(11) . . . . ?
C9 C10 C11 C12 0(2) . . . . ?
O4 C7 C12 C11 177.9(6) . . . . ?
C8 C7 C12 C11 0.6(11) . . . . ?
C10 C11 C12 C7 1.1(13) . . . . ?
C7 O4 C15 C16 -37.1(8) . . . . ?
C7 O4 C15 C20 156.8(5) . . . . ?
C2 O2 C15 C16 -31.8(11) . . . . ?
C2 O2 C15 C20 137.6(9) . . . . ?
O4 C15 C16 C17 -165.7(5) . . . . ?
C20 C15 C16 C17 -1.1(6) . . . . ?
O2 C15 C16 C17 168.3(5) . . . . ?
C15 C16 C17 C18 1.5(6) . . . . ?
C16 C17 C18 C19 -0.8(6) . . . . ?
C17 C18 C19 C20 -0.3(6) . . . . ?
O4 C15 C20 C19 167.2(4) . . . . ?
C16 C15 C20 C19 0.0(6) . . . . ?
O2 C15 C20 C19 -169.0(5) . . . . ?
O4 C15 C20 N1 -12.1(5) . . . . ?
C16 C15 C20 N1 -179.3(3) . . . . ?
O2 C15 C20 N1 11.7(6) . . . . ?
C18 C19 C20 C15 0.7(5) . . . . ?
C18 C19 C20 N1 179.9(3) . . . . ?
C21 N1 C20 C15 -169.8(3) . . . . ?
C21 N1 C20 C19 10.9(5) . . . . ?
C20 N1 C21 C22 -179.3(3) . . . . ?
N1 C21 C22 C23 0.9(5) . . . . ?
N1 C21 C22 C27 178.7(3) . . . . ?
C21 C22 C23 O5 0.1(5) . . . . ?
C27 C22 C23 O5 -177.7(3) . . . . ?
C21 C22 C23 C24 178.8(3) . . . . ?
C27 C22 C23 C24 1.0(5) . . . . ?
O5 C23 C24 C25 177.5(4) . . . . ?
C22 C23 C24 C25 -1.2(5) . . . . ?
C23 C24 C25 C26 -0.4(6) . . . . ?
C24 C25 C26 C31 179.5(4) . . . . ?
C24 C25 C26 C27 2.2(6) . . . . ?
C31 C26 C27 C28 0.4(5) . . . . ?
C25 C26 C27 C28 177.9(3) . . . . ?
C31 C26 C27 C22 -179.7(3) . . . . ?
C25 C26 C27 C22 -2.3(5) . . . . ?
C21 C22 C27 C26 -176.9(3) . . . . ?
C23 C22 C27 C26 0.8(5) . . . . ?
C21 C22 C27 C28 2.9(5) . . . . ?
C23 C22 C27 C28 -179.4(4) . . . . ?
C26 C27 C28 C29 -0.4(6) . . . . ?
C22 C27 C28 C29 179.7(4) . . . . ?
C27 C28 C29 C30 1.0(7) . . . . ?
C28 C29 C30 C31 -1.4(7) . . . . ?
C29 C30 C31 C26 1.4(6) . . . . ?
C27 C26 C31 C30 -1.0(6) . . . . ?
C25 C26 C31 C30 -178.3(4) . . . . ?
C1 O1 C32 C37 -23.8(10) . . . . ?
C1 O1 C32 C33 170.4(6) . . . . ?
C8 O3 C32 C37 -22.5(10) . . . . ?
C8 O3 C32 C33 151.1(8) . . . . ?
O1 C32 C33 C34 168.3(5) . . . . ?
C37 C32 C33 C34 0.8(6) . . . . ?
O3 C32 C33 C34 -172.5(5) . . . . ?
O1 C32 C33 N2 -11.0(6) . . . . ?
C37 C32 C33 N2 -178.5(3) . . . . ?
O3 C32 C33 N2 8.2(6) . . . . ?
C38 N2 C33 C34 8.9(6) . . . . ?
C38 N2 C33 C32 -171.8(3) . . . . ?
C32 C33 C34 C35 0.3(6) . . . . ?
N2 C33 C34 C35 179.5(4) . . . . ?
C33 C34 C35 C36 -1.3(7) . . . . ?
C34 C35 C36 C37 1.2(7) . . . . ?
C35 C36 C37 C32 -0.2(6) . . . . ?
O1 C32 C37 C36 -164.9(7) . . . . ?
C33 C32 C37 C36 -0.9(6) . . . . ?
O3 C32 C37 C36 172.8(5) . . . . ?
C33 N2 C38 C39 178.8(3) . . . . ?
N2 C38 C39 C44 1.6(5) . . . . ?
N2 C38 C39 C40 -179.5(3) . . . . ?
C38 C39 C40 C45 0.2(5) . . . . ?
C44 C39 C40 C45 179.1(3) . . . . ?
C38 C39 C40 C41 -178.7(3) . . . . ?
C44 C39 C40 C41 0.3(5) . . . . ?
C45 C40 C41 C48 -2.4(5) . . . . ?
C39 C40 C41 C48 176.6(3) . . . . ?
C45 C40 C41 C42 179.4(3) . . . . ?
C39 C40 C41 C42 -1.7(5) . . . . ?
C48 C41 C42 C43 -177.0(4) . . . . ?
C40 C41 C42 C43 1.2(6) . . . . ?
C41 C42 C43 C44 0.8(6) . . . . ?
C38 C39 C44 O6 0.9(5) . . . . ?
C40 C39 C44 O6 -178.1(3) . . . . ?
C38 C39 C44 C43 -179.4(3) . . . . ?
C40 C39 C44 C43 1.7(5) . . . . ?
C42 C43 C44 O6 177.5(3) . . . . ?
C42 C43 C44 C39 -2.3(5) . . . . ?
C41 C40 C45 C46 1.3(5) . . . . ?
C39 C40 C45 C46 -177.5(3) . . . . ?
C40 C45 C46 C47 0.0(6) . . . . ?
C45 C46 C47 C48 -0.3(7) . . . . ?
C46 C47 C48 C41 -0.8(7) . . . . ?
C40 C41 C48 C47 2.2(6) . . . . ?
C42 C41 C48 C47 -179.6(4) . . . . ?
