#------------------------------------------------------------------------------
#$Date: 2022-03-01 01:31:29 +0200 (Tue, 01 Mar 2022) $
#$Revision: 273182 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/45/7244527.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_7244527
loop_
_publ_author_name
'Mahmoudi, Ghodrat'
'Alizadeh, Vali'
'Castineiras, Alfonso'
'Akbari Afkhami, Farhad'
'Mitoraj, Mariusz Paweł'
'Szczepanik, Dariusz'
'Konyaeva, Irina A.'
'Robeyns, Koen'
'Safin, Damir'
_publ_section_title
;
 Quasi-aromatic Möbius chelates of Cadmium(II) nitrite and/or nitrate.
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00046F
_journal_year                    2022
_chemical_formula_sum            'C27 H24 Cd N8 O5.43'
_chemical_formula_weight         659.87
_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-2018/3
_audit_update_record
;
2021-11-13 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                112.627(6)
_cell_angle_beta                 97.244(6)
_cell_angle_gamma                99.811(6)
_cell_formula_units_Z            2
_cell_length_a                   9.0978(11)
_cell_length_b                   11.7836(14)
_cell_length_c                   15.1083(19)
_cell_measurement_reflns_used    9207
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.1023
_cell_measurement_theta_min      2.3240
_cell_volume                     1440.1(3)
_computing_cell_refinement       'APEX2 V2013.10.0 (Bruker, 2013)'
_computing_data_collection       'APEX2 V2013.10.0 (Bruker, 2013)'
_computing_data_reduction        'APEX2 V2013.10.0 (Bruker, 2013)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material
;
'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Shelrick, 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker AXS SMART APEX2 CCD diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            55718
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.800
_diffrn_reflns_theta_min         1.886
_diffrn_source                   'fine focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.811
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             667
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         8165
_refine_ls_number_restraints     110
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0329P)²+0.2218P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0747
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6613
_reflns_number_total             8165
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00046f2.cif
_cod_data_source_block           FA08_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '__cell_measurement_reflns_used' was replaced with
'_cell_measurement_reflns_used'.

Automatic conversion script
Id: cif_correct_tags 7550 2019-12-06 10:49:48Z antanas 
;
_cod_database_code               7244527
_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.
;
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
Cd1 Cd 0.38571(2) 0.14798(2) 0.83043(2) 0.04522(6) Uani 1 1 d . . . . .
N2 N 0.17081(18) 0.23320(14) 0.86751(12) 0.0443(4) Uani 1 1 d . . . . .
C3 C 0.0421(2) 0.1667(2) 0.87487(17) 0.0544(5) Uani 1 1 d . . . . .
H3 H 0.038182 0.084742 0.869083 0.065 Uiso 1 1 calc R U . . .
C4 C -0.0856(2) 0.2144(2) 0.89069(17) 0.0568(5) Uani 1 1 d . . . . .
H4 H -0.172579 0.165796 0.896614 0.068 Uiso 1 1 calc R U . . .
C5 C -0.0820(2) 0.3344(2) 0.89752(16) 0.0550(5) Uani 1 1 d . . . . .
H5 H -0.167671 0.367412 0.905838 0.066 Uiso 1 1 calc R U . . .
C6 C 0.0508(2) 0.4050(2) 0.89183(15) 0.0501(5) Uani 1 1 d . . . . .
H6 H 0.056449 0.486883 0.896914 0.060 Uiso 1 1 calc R U . . .
C7 C 0.1752(2) 0.35254(17) 0.87848(13) 0.0403(4) Uani 1 1 d . . . . .
C8 C 0.3213(2) 0.42646(17) 0.87691(14) 0.0432(4) Uani 1 1 d . . . . .
H8 H 0.334058 0.511703 0.889728 0.052 Uiso 1 1 calc R U . . .
N9 N 0.42939(17) 0.37289(14) 0.85798(11) 0.0405(3) Uani 1 1 d . . . . .
N10 N 0.57028(17) 0.44579(14) 0.86316(11) 0.0411(3) Uani 1 1 d . . . . .
C11 C 0.6015(2) 0.43766(16) 0.78112(13) 0.0374(4) Uani 1 1 d . . . . .
C12 C 0.7523(2) 0.50933(17) 0.78093(14) 0.0391(4) Uani 1 1 d . . . . .
C13 C 0.8233(2) 0.62560(18) 0.85804(15) 0.0470(4) Uani 1 1 d . . . . .
H13 H 0.777009 0.658862 0.910686 0.056 Uiso 1 1 calc R U . . .
C14 C 0.9632(3) 0.6917(2) 0.85620(18) 0.0588(6) Uani 1 1 d . . . . .
H14 H 1.009843 0.770139 0.907302 0.071 Uiso 1 1 calc R U . . .
C15 C 1.0342(3) 0.6423(2) 0.7792(2) 0.0637(6) Uani 1 1 d . . . . .
H15 H 1.128280 0.687169 0.778427 0.076 Uiso 1 1 calc R U . . .
C16 C 0.9652(3) 0.5265(3) 0.70377(18) 0.0627(6) Uani 1 1 d . . . . .
H16 H 1.013632 0.492465 0.652373 0.075 Uiso 1 1 calc R U . . .
C17 C 0.8240(2) 0.4599(2) 0.70359(16) 0.0520(5) Uani 1 1 d . . . . .
H17 H 0.777245 0.382124 0.651724 0.062 Uiso 1 1 calc R U . . .
N22 N 0.55556(18) 0.01734(14) 0.77721(12) 0.0441(4) Uani 1 1 d . . . . .
C23 C 0.5938(3) -0.05419(19) 0.82230(18) 0.0561(5) Uani 1 1 d . . . . .
H23 H 0.547782 -0.055515 0.873605 0.067 Uiso 1 1 calc R U . . .
C24 C 0.6984(3) -0.1262(2) 0.7961(2) 0.0689(7) Uani 1 1 d . . . . .
H24 H 0.722900 -0.174320 0.829644 0.083 Uiso 1 1 calc R U . . .
C25 C 0.7658(3) -0.1261(2) 0.7204(2) 0.0715(7) Uani 1 1 d . . . . .
H25 H 0.836922 -0.174036 0.701858 0.086 Uiso 1 1 calc R U . . .
C26 C 0.7266(3) -0.0536(2) 0.67165(19) 0.0641(6) Uani 1 1 d . . . . .
H26 H 0.770154 -0.052652 0.619379 0.077 Uiso 1 1 calc R U . . .
C27 C 0.6212(2) 0.01737(17) 0.70245(15) 0.0475(4) Uani 1 1 d . . . . .
C28 C 0.5785(2) 0.09889(19) 0.65525(15) 0.0508(5) Uani 1 1 d . . . . .
H28 H 0.607728 0.092502 0.597042 0.061 Uiso 1 1 calc R U . . .
N29 N 0.50204(19) 0.17732(14) 0.69409(12) 0.0444(4) Uani 1 1 d . . . . .
N30 N 0.4503(2) 0.24280(15) 0.64174(12) 0.0468(4) Uani 1 1 d . . . . .
C31 C 0.4907(2) 0.36395(17) 0.68479(13) 0.0399(4) Uani 1 1 d . . . . .
C32 C 0.4235(2) 0.43778(18) 0.63667(14) 0.0432(4) Uani 1 1 d . . . . .
C33 C 0.3535(4) 0.3811(2) 0.53926(17) 0.0743(8) Uani 1 1 d . . . . .
H33 H 0.353947 0.297546 0.501438 0.089 Uiso 1 1 calc R U . . .
C34 C 0.2818(4) 0.4489(3) 0.4973(2) 0.0952(11) Uani 1 1 d . . . . .
H34 H 0.232691 0.409702 0.431544 0.114 Uiso 1 1 calc R U . . .
C35 C 0.2825(3) 0.5724(3) 0.55130(19) 0.0717(7) Uani 1 1 d . . . . .
H35 H 0.234616 0.617025 0.522385 0.086 Uiso 1 1 calc R U . . .
C36 C 0.3537(3) 0.6297(2) 0.64763(18) 0.0585(5) Uani 1 1 d . . . . .
H36 H 0.354421 0.713733 0.684696 0.070 Uiso 1 1 calc R U . . .
C37 C 0.4253(2) 0.56312(19) 0.69067(16) 0.0492(5) Uani 1 1 d . . . . .
H37 H 0.474812 0.603111 0.756346 0.059 Uiso 1 1 calc R U . . .
N41 N 0.1650(8) -0.0919(6) 0.7082(6) 0.0691(18) Uani 0.738(7) 1 d D U P A 1
O42 O 0.2110(15) -0.0093(8) 0.6783(7) 0.0733(15) Uani 0.738(7) 1 d D U P A 1
O43 O 0.2171(11) -0.0627(9) 0.7959(6) 0.0712(16) Uani 0.738(7) 1 d D U P A 1
N41B N 0.161(2) -0.0772(19) 0.6903(15) 0.065(4) Uani 0.262(7) 1 d D U P A 2
O42B O 0.212(5) 0.013(3) 0.670(2) 0.075(5) Uani 0.262(7) 1 d D U P A 2
O43B O 0.195(3) -0.057(3) 0.7783(16) 0.064(4) Uani 0.262(7) 1 d D U P A 2
O44B O 0.0837(9) -0.1816(7) 0.6385(6) 0.091(4) Uani 0.262(7) 1 d . U P A 2
N45 N 0.5303(8) 0.2229(5) 1.0301(5) 0.0765(17) Uani 0.829(6) 1 d . U P A 3
O46 O 0.5956(7) 0.2612(6) 0.9770(5) 0.0730(13) Uani 0.829(6) 1 d . U P A 3
O47 O 0.4059(6) 0.1440(5) 0.9874(4) 0.0838(14) Uani 0.829(6) 1 d . U P A 3
N45B N 0.553(2) 0.2365(15) 1.0404(18) 0.052(5) Uani 0.171(6) 1 d D U P A 4
O46B O 0.626(3) 0.255(4) 0.980(3) 0.071(7) Uani 0.171(6) 1 d D U P A 4
O47B O 0.415(2) 0.1848(19) 1.0063(19) 0.057(4) Uani 0.171(6) 1 d D U P A 4
O48B O 0.5865(15) 0.2557(12) 1.1028(10) 0.083(5) Uani 0.171(6) 1 d . U P A 4
O51 O 0.1594(4) -0.1332(4) 0.4656(2) 0.1640(14) Uani 1 1 d . . . . .
H51 H 0.167597 -0.099587 0.525194 0.246 Uiso 1 1 calc R U . . .
C52 C 0.0090(6) -0.1763(4) 0.4209(4) 0.1442(17) Uani 1 1 d . . . . .
H52A H -0.044094 -0.111724 0.449094 0.216 Uiso 1 1 calc R U . . .
H52B H -0.033667 -0.250333 0.430052 0.216 Uiso 1 1 calc R U . . .
H52C H -0.001342 -0.197290 0.352048 0.216 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'
Cd Cd -0.8075 1.2024 '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
N22 Cd1 O47 95.57(15) . . ?
N22 Cd1 N2 166.44(5) . . ?
O47 Cd1 N2 84.50(15) . . ?
N22 Cd1 O42 83.4(3) . . ?
N2 Cd1 O42 85.6(3) . . ?
N22 Cd1 N9 125.26(5) . . ?
O47 Cd1 N9 106.67(13) . . ?
N2 Cd1 N9 67.23(5) . . ?
O42 Cd1 N9 117.66(19) . . ?
N22 Cd1 O46 82.59(17) . . ?
O47 Cd1 O46 50.80(15) . . ?
N2 Cd1 O46 107.49(16) . . ?
N9 Cd1 O46 75.02(18) . . ?
N22 Cd1 O42B 86.7(10) . . ?
N2 Cd1 O42B 83.4(10) . . ?
N9 Cd1 O42B 110.1(5) . . ?
N22 Cd1 O47B 101.9(5) . . ?
N2 Cd1 O47B 80.2(5) . . ?
N9 Cd1 O47B 96.7(5) . . ?
N22 Cd1 O43B 84.0(7) . . ?
N2 Cd1 O43B 82.5(7) . . ?
N9 Cd1 O43B 146.6(6) . . ?
O42B Cd1 O43B 50.2(4) . . ?
N22 Cd1 O43 80.4(2) . . ?
N2 Cd1 O43 86.5(2) . . ?
O42 Cd1 O43 49.97(16) . . ?
N9 Cd1 O43 152.7(2) . . ?
N22 Cd1 N29 67.03(5) . . ?
O47 Cd1 N29 152.07(13) . . ?
N2 Cd1 N29 117.64(5) . . ?
O42 Cd1 N29 75.4(2) . . ?
N9 Cd1 N29 70.74(5) . . ?
O46 Cd1 N29 103.51(14) . . ?
O42B Cd1 N29 70.3(7) . . ?
O47B Cd1 N29 148.9(4) . . ?
O43B Cd1 N29 114.9(5) . . ?
O43 Cd1 N29 119.1(2) . . ?
C3 N2 C7 117.53(16) . . ?
C3 N2 Cd1 123.23(13) . . ?
C7 N2 Cd1 119.20(12) . . ?
N2 C3 C4 122.9(2) . . ?
N2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C5 C4 C3 119.0(2) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 118.76(19) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C5 C6 C7 119.10(19) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
N2 C7 C6 122.57(18) . . ?
N2 C7 C8 116.45(16) . . ?
C6 C7 C8 120.98(17) . . ?
N9 C8 C7 119.15(16) . . ?
N9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 N9 N10 118.59(15) . . ?
C8 N9 Cd1 117.67(12) . . ?
N10 N9 Cd1 123.42(11) . . ?
C11 N10 N9 115.82(15) . . ?
N10 C11 C12 118.70(16) . . ?
N10 C11 C31 123.35(16) . . ?
C12 C11 C31 117.89(15) . . ?
C17 C12 C13 119.47(18) . . ?
C17 C12 C11 119.97(17) . . ?
C13 C12 C11 120.56(17) . . ?
C14 C13 C12 119.8(2) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 120.6(2) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 119.6(2) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 120.6(2) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C12 119.9(2) . . ?
C16 C17 H17 120.0 . . ?
C12 C17 H17 120.0 . . ?
C23 N22 C27 118.14(18) . . ?
C23 N22 Cd1 121.51(15) . . ?
C27 N22 Cd1 120.30(12) . . ?
N22 C23 C24 122.7(2) . . ?
N22 C23 H23 118.6 . . ?
C24 C23 H23 118.6 . . ?
C25 C24 C23 119.3(2) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 119.0(2) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C25 C26 C27 118.6(2) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
N22 C27 C26 122.18(19) . . ?
N22 C27 C28 116.80(17) . . ?
C26 C27 C28 121.0(2) . . ?
N29 C28 C27 119.68(19) . . ?
N29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 N29 N30 117.65(17) . . ?
C28 N29 Cd1 115.05(13) . . ?
N30 N29 Cd1 124.11(12) . . ?
C31 N30 N29 116.50(16) . . ?
N30 C31 C32 118.30(17) . . ?
N30 C31 C11 124.57(16) . . ?
C32 C31 C11 117.13(15) . . ?
C33 C32 C37 119.10(19) . . ?
C33 C32 C31 120.53(18) . . ?
C37 C32 C31 120.31(17) . . ?
C32 C33 C34 119.7(2) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C35 C34 C33 120.9(2) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C36 C35 C34 119.6(2) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C37 120.2(2) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C32 C37 C36 120.4(2) . . ?
C32 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
O43 N41 O42 114.6(5) . . ?
N41 O42 Cd1 98.7(5) . . ?
N41 O43 Cd1 96.6(5) . . ?
O44B N41B O43B 114(2) . . ?
O44B N41B O42B 130(2) . . ?
O43B N41B O42B 115.6(14) . . ?
N41B O42B Cd1 97.0(14) . . ?
N41B O43B Cd1 96.1(14) . . ?
O46 N45 O47 114.4(4) . . ?
N45 O46 Cd1 95.0(4) . . ?
N45 O47 Cd1 99.5(4) . . ?
O48B N45B O47B 117(2) . . ?
O48B N45B O46B 128(3) . . ?
O47B N45B O46B 114.8(11) . . ?
N45B O47B O48B 25.6(12) . . ?
N45B O47B Cd1 103.2(14) . . ?
O48B O47B Cd1 128.8(10) . . ?
N45B O48B O47B 37.5(15) . . ?
C52 O51 H51 109.5 . . ?
O51 C52 H52A 109.5 . . ?
O51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 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
Cd1 N22 2.3613(16) . ?
Cd1 O47 2.374(6) . ?
Cd1 N2 2.3785(16) . ?
Cd1 O42 2.458(10) . ?
Cd1 N9 2.4709(15) . ?
Cd1 O46 2.474(7) . ?
Cd1 O42B 2.48(3) . ?
Cd1 O47B 2.49(3) . ?
Cd1 O43B 2.50(3) . ?
Cd1 O43 2.508(9) . ?
Cd1 N29 2.5408(16) . ?
N2 C3 1.336(2) . ?
N2 C7 1.344(2) . ?
C3 C4 1.382(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.378(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.380(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.468(3) . ?
C8 N9 1.261(2) . ?
C8 H8 0.9300 . ?
N9 N10 1.391(2) . ?
N10 C11 1.278(2) . ?
C11 C12 1.484(2) . ?
C11 C31 1.499(3) . ?
C12 C17 1.389(3) . ?
C12 C13 1.390(3) . ?
C13 C14 1.384(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.381(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.373(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.386(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
N22 C23 1.333(2) . ?
N22 C27 1.343(3) . ?
C23 C24 1.376(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.363(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.386(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.387(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.472(3) . ?
C28 N29 1.260(3) . ?
C28 H28 0.9300 . ?
N29 N30 1.394(2) . ?
N30 C31 1.282(2) . ?
C31 C32 1.488(2) . ?
C32 C33 1.371(3) . ?
C32 C37 1.381(3) . ?
C33 C34 1.389(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.365(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.360(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.386(3) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
N41 O43 1.239(5) . ?
N41 O42 1.253(5) . ?
N41B O44B 1.20(2) . ?
N41B O43B 1.243(9) . ?
N41B O42B 1.249(9) . ?
N45 O46 1.229(5) . ?
N45 O47 1.248(5) . ?
N45B O48B 0.88(3) . ?
N45B O47B 1.239(7) . ?
N45B O46B 1.253(7) . ?
O47B O48B 1.81(3) . ?
O51 C52 1.361(5) . ?
O51 H51 0.8200 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 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
C7 N2 C3 C4 1.6(3) . . . . ?
Cd1 N2 C3 C4 -176.06(17) . . . . ?
N2 C3 C4 C5 1.2(4) . . . . ?
C3 C4 C5 C6 -2.3(3) . . . . ?
C4 C5 C6 C7 0.6(3) . . . . ?
C3 N2 C7 C6 -3.3(3) . . . . ?
Cd1 N2 C7 C6 174.42(15) . . . . ?
C3 N2 C7 C8 175.88(18) . . . . ?
Cd1 N2 C7 C8 -6.4(2) . . . . ?
C5 C6 C7 N2 2.2(3) . . . . ?
C5 C6 C7 C8 -176.92(19) . . . . ?
N2 C7 C8 N9 5.5(3) . . . . ?
C6 C7 C8 N9 -175.26(18) . . . . ?
C7 C8 N9 N10 -175.76(16) . . . . ?
C7 C8 N9 Cd1 -2.0(2) . . . . ?
C8 N9 N10 C11 -101.7(2) . . . . ?
Cd1 N9 N10 C11 84.92(17) . . . . ?
N9 N10 C11 C12 -177.83(14) . . . . ?
N9 N10 C11 C31 5.1(2) . . . . ?
N10 C11 C12 C17 146.58(18) . . . . ?
C31 C11 C12 C17 -36.2(2) . . . . ?
N10 C11 C12 C13 -33.0(2) . . . . ?
C31 C11 C12 C13 144.25(17) . . . . ?
C17 C12 C13 C14 1.1(3) . . . . ?
C11 C12 C13 C14 -179.38(17) . . . . ?
C12 C13 C14 C15 -1.1(3) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C14 C15 C16 C17 1.0(4) . . . . ?
C15 C16 C17 C12 -1.0(3) . . . . ?
C13 C12 C17 C16 0.0(3) . . . . ?
C11 C12 C17 C16 -179.59(18) . . . . ?
C27 N22 C23 C24 0.8(3) . . . . ?
Cd1 N22 C23 C24 -176.56(17) . . . . ?
N22 C23 C24 C25 -0.6(4) . . . . ?
C23 C24 C25 C26 -0.2(4) . . . . ?
C24 C25 C26 C27 0.7(4) . . . . ?
C23 N22 C27 C26 -0.3(3) . . . . ?
Cd1 N22 C27 C26 177.13(16) . . . . ?
C23 N22 C27 C28 -179.06(18) . . . . ?
Cd1 N22 C27 C28 -1.7(2) . . . . ?
C25 C26 C27 N22 -0.5(3) . . . . ?
C25 C26 C27 C28 178.3(2) . . . . ?
N22 C27 C28 N29 10.2(3) . . . . ?
C26 C27 C28 N29 -168.7(2) . . . . ?
C27 C28 N29 N30 -173.30(17) . . . . ?
C27 C28 N29 Cd1 -12.6(2) . . . . ?
C28 N29 N30 C31 -123.1(2) . . . . ?
Cd1 N29 N30 C31 78.1(2) . . . . ?
N29 N30 C31 C32 -172.96(16) . . . . ?
N29 N30 C31 C11 6.9(3) . . . . ?
N10 C11 C31 N30 -72.0(3) . . . . ?
C12 C11 C31 N30 110.9(2) . . . . ?
N10 C11 C31 C32 107.9(2) . . . . ?
C12 C11 C31 C32 -69.2(2) . . . . ?
N30 C31 C32 C33 -16.9(3) . . . . ?
C11 C31 C32 C33 163.3(2) . . . . ?
N30 C31 C32 C37 160.45(19) . . . . ?
C11 C31 C32 C37 -19.4(3) . . . . ?
C37 C32 C33 C34 -1.9(4) . . . . ?
C31 C32 C33 C34 175.4(3) . . . . ?
C32 C33 C34 C35 1.3(5) . . . . ?
C33 C34 C35 C36 -0.3(5) . . . . ?
C34 C35 C36 C37 0.1(4) . . . . ?
C33 C32 C37 C36 1.7(3) . . . . ?
C31 C32 C37 C36 -175.62(19) . . . . ?
C35 C36 C37 C32 -0.8(4) . . . . ?
O43 N41 O42 Cd1 2.1(6) . . . . ?
O42 N41 O43 Cd1 -2.1(6) . . . . ?
O44B N41B O42B Cd1 -169.7(13) . . . . ?
O43B N41B O42B Cd1 10.4(13) . . . . ?
O44B N41B O43B Cd1 169.8(13) . . . . ?
O42B N41B O43B Cd1 -10.3(13) . . . . ?
O47 N45 O46 Cd1 5.2(4) . . . . ?
O46 N45 O47 Cd1 -5.5(5) . . . . ?
O46B N45B O47B O48B 180.0(5) . . . . ?
O48B N45B O47B Cd1 -178.6(14) . . . . ?
O46B N45B O47B Cd1 1.4(14) . . . . ?
O46B N45B O48B O47B -180.0(6) . . . . ?
Cd1 O47B O48B N45B 1.8(17) . . . . ?
