#------------------------------------------------------------------------------
#$Date: 2022-03-01 01:31:29 +0200 (Tue, 01 Mar 2022) $
#$Revision: 273182 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/45/7244526.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_7244526
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_moiety         'C26 H20 Cd N8 O4.33, 2(C H4 O)'
_chemical_formula_sum            'C28 H28 Cd N8 O6.33'
_chemical_formula_weight         690.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'dual space'
_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                90
_cell_angle_beta                 105.54(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9420(10)
_cell_length_b                   25.226(3)
_cell_length_c                   13.604(2)
_cell_measurement_reflns_used    22821
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      1.0
_cell_volume                     2956.5(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material
;
'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0337
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16720
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.035
_diffrn_reflns_theta_min         1.614
_diffrn_source                   'fine focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  .87
_exptl_absorpt_correction_T_min  .67
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       'flattened needle'
_exptl_crystal_F_000             1403
_exptl_crystal_size_max          .36
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .12
_refine_diff_density_max         0.633
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         8642
_refine_ls_number_restraints     368
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0322
_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)+(0.0095P)²+3.8606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0700
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7685
_reflns_number_total             8642
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00046f2.cif
_cod_data_source_block           1
_cod_original_cell_volume        2956.4(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7244526
_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 -0.12532(2) 0.38836(2) 0.23220(2) 0.01774(4) Uani 1 1 d . U . . .
N2 N -0.35678(18) 0.34683(6) 0.24522(13) 0.0190(3) Uani 1 1 d . U . . .
C3 C -0.4980(2) 0.36242(8) 0.19187(16) 0.0230(4) Uani 1 1 d . U . . .
H3 H -0.506545 0.392595 0.148938 0.028 Uiso 1 1 calc R U . . .
C4 C -0.6332(2) 0.33632(9) 0.19651(17) 0.0263(4) Uani 1 1 d . U . . .
H4 H -0.731953 0.349205 0.159305 0.032 Uiso 1 1 calc R U . . .
C5 C -0.6212(2) 0.29157(9) 0.25586(17) 0.0266(4) Uani 1 1 d . U . . .
H5 H -0.711658 0.272873 0.259771 0.032 Uiso 1 1 calc R U . . .
C6 C -0.4748(2) 0.27406(8) 0.31011(15) 0.0225(4) Uani 1 1 d . U . . .
H6 H -0.463256 0.242777 0.350322 0.027 Uiso 1 1 calc R U . . .
C7 C -0.3461(2) 0.30331(7) 0.30417(14) 0.0172(3) Uani 1 1 d . U . . .
C8 C -0.1894(2) 0.28753(7) 0.36342(14) 0.0178(3) Uani 1 1 d . U . . .
H8 H -0.173266 0.255154 0.400432 0.021 Uiso 1 1 calc R U . . .
N9 N -0.07547(17) 0.31831(6) 0.36407(12) 0.0175(3) Uani 1 1 d . U . . .
N10 N 0.07348(17) 0.30068(6) 0.41200(12) 0.0175(3) Uani 1 1 d . U . . .
C11 C 0.1532(2) 0.32941(7) 0.48572(13) 0.0149(3) Uani 1 1 d . U . . .
C12 C 0.3172(2) 0.31507(8) 0.53323(14) 0.0175(3) Uani 1 1 d . U . . .
C13 C 0.3742(2) 0.26565(8) 0.51479(15) 0.0222(4) Uani 1 1 d . U . . .
H13 H 0.306368 0.240135 0.474669 0.027 Uiso 1 1 calc R U . . .
C14 C 0.5309(2) 0.25382(10) 0.55541(16) 0.0280(4) Uani 1 1 d . U . . .
H14 H 0.569988 0.220286 0.542411 0.034 Uiso 1 1 calc R U . . .
C15 C 0.6295(2) 0.29070(10) 0.61453(17) 0.0304(5) Uani 1 1 d . U . . .
H15 H 0.736506 0.282602 0.641155 0.036 Uiso 1 1 calc R U . . .
C16 C 0.5734(2) 0.33920(10) 0.63507(18) 0.0327(5) Uani 1 1 d . U . . .
H16 H 0.641385 0.364079 0.676954 0.039 Uiso 1 1 calc R U . . .
C17 C 0.4169(2) 0.35184(9) 0.59444(17) 0.0265(4) Uani 1 1 d . U . . .
H17 H 0.378420 0.385311 0.608387 0.032 Uiso 1 1 calc R U . . .
N22 N 0.07381(18) 0.43609(6) 0.18383(12) 0.0171(3) Uani 1 1 d . U . . .
C23 C 0.0768(2) 0.44253(8) 0.08694(15) 0.0214(4) Uani 1 1 d . U . . .
H23 H -0.004067 0.427232 0.034636 0.026 Uiso 1 1 calc R U . . .
C24 C 0.1930(2) 0.47063(9) 0.05907(16) 0.0270(4) Uani 1 1 d . U . . .
H24 H 0.192099 0.474113 -0.010619 0.032 Uiso 1 1 calc R U . . .
C25 C 0.3100(2) 0.49342(9) 0.13532(17) 0.0281(4) Uani 1 1 d . U . . .
H25 H 0.390314 0.513197 0.118683 0.034 Uiso 1 1 calc R U . . .
C26 C 0.3083(2) 0.48698(8) 0.23610(17) 0.0247(4) Uani 1 1 d . U . . .
H26 H 0.387589 0.502155 0.289648 0.030 Uiso 1 1 calc R U . . .
C27 C 0.1887(2) 0.45794(7) 0.25767(14) 0.0177(3) Uani 1 1 d . U . . .
C28 C 0.1799(2) 0.45104(7) 0.36335(14) 0.0185(3) Uani 1 1 d . U . . .
H28 H 0.252958 0.467925 0.418149 0.022 Uiso 1 1 calc R U . . .
N29 N 0.07259(18) 0.42200(6) 0.38016(12) 0.0175(3) Uani 1 1 d . U . . .
N30 N 0.05450(18) 0.42069(6) 0.47823(12) 0.0174(3) Uani 1 1 d . U . . .
C31 C 0.0862(2) 0.37656(7) 0.52698(13) 0.0152(3) Uani 1 1 d . U . . .
C32 C 0.0594(2) 0.37214(7) 0.62923(13) 0.0152(3) Uani 1 1 d . U . . .
C33 C 0.0293(2) 0.41704(8) 0.68112(14) 0.0205(4) Uani 1 1 d . U . . .
H33 H 0.027849 0.451132 0.651195 0.025 Uiso 1 1 calc R U . . .
C34 C 0.0015(2) 0.41188(8) 0.77621(15) 0.0252(4) Uani 1 1 d . U . . .
H34 H -0.019186 0.442453 0.811173 0.030 Uiso 1 1 calc R U . . .
C35 C 0.0040(2) 0.36202(9) 0.82062(15) 0.0250(4) Uani 1 1 d . U . . .
H35 H -0.015904 0.358623 0.885513 0.030 Uiso 1 1 calc R U . . .
C36 C 0.0354(2) 0.31736(8) 0.77025(15) 0.0218(4) Uani 1 1 d . U . . .
H36 H 0.038179 0.283415 0.800938 0.026 Uiso 1 1 calc R U . . .
C37 C 0.0628(2) 0.32227(7) 0.67477(14) 0.0175(3) Uani 1 1 d . U . . .
H37 H 0.083996 0.291594 0.640281 0.021 Uiso 1 1 calc R U . . .
N41 N -0.3063(5) 0.48560(14) 0.1836(3) 0.0265(5) Uani 0.925(6) 1 d D U P A 1
O42 O -0.2354(14) 0.4679(3) 0.2727(4) 0.0257(4) Uani 0.925(6) 1 d D U P A 1
O43 O -0.2959(5) 0.45553(12) 0.1125(3) 0.0265(6) Uani 0.925(6) 1 d D U P A 1
N41B N -0.289(6) 0.4875(16) 0.189(3) 0.0265(5) Uani 0.075(6) 1 d D U P A 2
O42B O -0.242(18) 0.470(4) 0.266(5) 0.0257(4) Uani 0.075(6) 1 d D U P A 2
O43B O -0.283(8) 0.465(2) 0.122(5) 0.0265(6) Uani 0.075(6) 1 d D U P A 2
O44B O -0.343(3) 0.5269(9) 0.181(2) 0.046(7) Uani 0.075(6) 1 d D U P A 2
N45 N -0.0884(6) 0.3110(2) 0.0736(4) 0.0238(9) Uani 0.746(6) 1 d D U P A 3
O46 O 0.0039(8) 0.3091(3) 0.1610(3) 0.0244(8) Uani 0.746(6) 1 d D U P A 3
O47 O -0.1855(11) 0.3492(4) 0.0637(6) 0.0252(10) Uani 0.746(6) 1 d D U P A 3
N45B N -0.0631(15) 0.3183(5) 0.0946(9) 0.019(3) Uani 0.254(6) 1 d D U P A 4
O46B O 0.007(3) 0.3101(10) 0.1864(7) 0.025(3) Uani 0.254(6) 1 d D U P A 4
O47B O -0.170(3) 0.3527(11) 0.0737(18) 0.033(5) Uani 0.254(6) 1 d D U P A 4
O48B O -0.0283(7) 0.2932(2) 0.0245(4) 0.0270(19) Uani 0.254(6) 1 d D U P A 4
O51 O 0.63049(18) 0.00682(7) 0.92751(12) 0.0304(3) Uani 1 1 d D U . . .
H51 H 0.678602 0.007107 0.882281 0.046 Uiso 1 1 calc R U . . .
C52 C 0.6213(3) 0.05916(10) 0.96352(19) 0.0338(5) Uani 1 1 d D U . . .
H52A H 0.725961 0.074154 0.987012 0.051 Uiso 1 1 calc R U . . .
H52B H 0.573107 0.058451 1.020263 0.051 Uiso 1 1 calc R U . . .
H52C H 0.558555 0.081052 0.908168 0.051 Uiso 1 1 calc R U . . .
O53 O 0.5886(3) 0.14182(12) 0.37911(18) 0.0626(8) Uani 0.906(4) 1 d D U P B 6
H53 H 0.652531 0.143938 0.436828 0.094 Uiso 0.906(4) 1 calc R U P B 6
C54 C 0.4487(4) 0.12140(14) 0.3895(3) 0.0523(9) Uani 0.906(4) 1 d D U P B 6
H54A H 0.402240 0.146552 0.427622 0.078 Uiso 0.906(4) 1 calc R U P B 6
H54B H 0.467962 0.087625 0.426304 0.078 Uiso 0.906(4) 1 calc R U P B 6
H54C H 0.377579 0.115658 0.321727 0.078 Uiso 0.906(4) 1 calc R U P B 6
O53B O 0.516(3) 0.1574(13) 0.4196(18) 0.0626(8) Uani 0.094(4) 1 d D U P B 7
H53B H 0.452129 0.137787 0.378917 0.094 Uiso 0.094(4) 1 calc R U P B 7
C54B C 0.645(3) 0.1665(15) 0.382(3) 0.0523(9) Uani 0.094(4) 1 d D U P B 7
H54D H 0.664544 0.204704 0.380828 0.063 Uiso 0.094(4) 1 calc R U P B 7
H54E H 0.624358 0.152367 0.312332 0.063 Uiso 0.094(4) 1 calc R U P B 7
H54F H 0.736067 0.148813 0.425766 0.063 Uiso 0.094(4) 1 calc R U P B 7
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'
Cd Cd -0.8075 1.2024 '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
O47B Cd1 N2 87.8(9) . . ?
O42 Cd1 N2 86.1(3) . . ?
O47B Cd1 N22 83.8(10) . . ?
O42 Cd1 N22 91.4(3) . . ?
N2 Cd1 N22 167.57(5) . . ?
N2 Cd1 O42B 86(4) . . ?
N22 Cd1 O42B 91(4) . . ?
N2 Cd1 O47 85.0(3) . . ?
N22 Cd1 O47 86.4(3) . . ?
O47B Cd1 N29 145.3(8) . . ?
O42 Cd1 N29 76.6(2) . . ?
N2 Cd1 N29 123.06(6) . . ?
N22 Cd1 N29 67.85(5) . . ?
O42B Cd1 N29 79(3) . . ?
O47 Cd1 N29 148.0(2) . . ?
O47B Cd1 O46B 54.3(3) . . ?
N2 Cd1 O46B 98.8(6) . . ?
N22 Cd1 O46B 83.7(6) . . ?
N29 Cd1 O46B 101.3(4) . . ?
O47B Cd1 N9 110.9(8) . . ?
O42 Cd1 N9 116.30(18) . . ?
N2 Cd1 N9 67.72(6) . . ?
N22 Cd1 N9 123.96(6) . . ?
O42B Cd1 N9 119(2) . . ?
O47 Cd1 N9 110.3(2) . . ?
N29 Cd1 N9 72.61(5) . . ?
O46B Cd1 N9 66.8(4) . . ?
O42 Cd1 O43 50.99(14) . . ?
N2 Cd1 O43 87.52(10) . . ?
N22 Cd1 O43 81.45(10) . . ?
N29 Cd1 O43 118.10(7) . . ?
N9 Cd1 O43 153.91(11) . . ?
N2 Cd1 O43B 91.3(14) . . ?
N22 Cd1 O43B 78.2(14) . . ?
O42B Cd1 O43B 44(2) . . ?
N29 Cd1 O43B 112.1(11) . . ?
N9 Cd1 O43B 155.4(15) . . ?
N2 Cd1 O46 99.83(17) . . ?
N22 Cd1 O46 81.23(17) . . ?
O47 Cd1 O46 49.25(11) . . ?
N29 Cd1 O46 105.97(14) . . ?
N9 Cd1 O46 73.21(13) . . ?
C3 N2 C7 117.98(16) . . ?
C3 N2 Cd1 123.16(13) . . ?
C7 N2 Cd1 118.72(12) . . ?
N2 C3 C4 122.81(19) . . ?
N2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C5 C4 C3 118.86(19) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 119.09(19) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C7 C6 C5 118.54(19) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
N2 C7 C6 122.67(17) . . ?
N2 C7 C8 116.86(16) . . ?
C6 C7 C8 120.48(17) . . ?
N9 C8 C7 118.64(17) . . ?
N9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C8 N9 N10 118.06(16) . . ?
C8 N9 Cd1 116.13(13) . . ?
N10 N9 Cd1 122.22(11) . . ?
C11 N10 N9 116.52(15) . . ?
N10 C11 C12 118.67(16) . . ?
N10 C11 C31 122.84(16) . . ?
C12 C11 C31 118.48(15) . . ?
C13 C12 C17 119.70(18) . . ?
C13 C12 C11 120.45(17) . . ?
C17 C12 C11 119.83(17) . . ?
C14 C13 C12 119.8(2) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 120.2(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 120.33(19) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 120.2(2) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C12 C17 C16 119.7(2) . . ?
C12 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C23 N22 C27 118.22(17) . . ?
C23 N22 Cd1 123.24(13) . . ?
C27 N22 Cd1 118.54(12) . . ?
N22 C23 C24 123.01(19) . . ?
N22 C23 H23 118.5 . . ?
C24 C23 H23 118.5 . . ?
C25 C24 C23 118.47(19) . . ?
C25 C24 H24 120.8 . . ?
C23 C24 H24 120.8 . . ?
C26 C25 C24 119.09(19) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C25 C26 C27 118.92(19) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
N22 C27 C26 122.29(18) . . ?
N22 C27 C28 116.76(16) . . ?
C26 C27 C28 120.92(18) . . ?
N29 C28 C27 118.87(17) . . ?
N29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C28 N29 N30 118.26(16) . . ?
C28 N29 Cd1 117.67(13) . . ?
N30 N29 Cd1 122.53(11) . . ?
C31 N30 N29 116.72(15) . . ?
N30 C31 C32 118.75(16) . . ?
N30 C31 C11 123.06(16) . . ?
C32 C31 C11 118.18(15) . . ?
C33 C32 C37 119.28(17) . . ?
C33 C32 C31 121.05(16) . . ?
C37 C32 C31 119.66(16) . . ?
C34 C33 C32 120.10(18) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.21(19) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C36 C35 C34 120.09(18) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 119.95(18) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C32 120.36(17) . . ?
C36 C37 H37 119.8 . . ?
C32 C37 H37 119.8 . . ?
O43 N41 O42 113.41(19) . . ?
N41 O42 Cd1 101.9(3) . . ?
N41 O43 Cd1 93.7(2) . . ?
O43B N41B O44B 120.1(8) . . ?
O43B N41B O42B 120.0(8) . . ?
O44B N41B O42B 120.0(8) . . ?
N41B O42B Cd1 104(3) . . ?
N41B O43B Cd1 92(3) . . ?
O46 N45 O47 112.6(4) . . ?
N45 O46 Cd1 94.5(3) . . ?
N45 O47 Cd1 103.6(5) . . ?
O48B N45B O46B 120.9(7) . . ?
O48B N45B O47B 120.2(7) . . ?
O46B N45B O47B 118.8(7) . . ?
N45B O46B Cd1 88.5(9) . . ?
N45B O47B Cd1 97.4(11) . . ?
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 . . ?
C54 O53 H53 109.5 . . ?
O53 C54 H54A 109.5 . . ?
O53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C54B O53B H53B 109.5 . . ?
O53B C54B H54D 109.5 . . ?
O53B C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
O53B C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 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 O47B 2.27(2) . ?
Cd1 O42 2.364(6) . ?
Cd1 N2 2.3683(16) . ?
Cd1 N22 2.3835(16) . ?
Cd1 O42B 2.42(7) . ?
Cd1 O47 2.419(8) . ?
Cd1 N29 2.4484(19) . ?
Cd1 O46B 2.47(2) . ?
Cd1 N9 2.4719(16) . ?
Cd1 O43 2.553(4) . ?
Cd1 O43B 2.62(6) . ?
Cd1 O46 2.621(7) . ?
N2 C3 1.336(2) . ?
N2 C7 1.348(2) . ?
C3 C4 1.393(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.388(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.471(3) . ?
C8 N9 1.279(2) . ?
C8 H8 0.9500 . ?
N9 N10 1.390(2) . ?
N10 C11 1.287(2) . ?
C11 C12 1.480(2) . ?
C11 C31 1.506(2) . ?
C12 C13 1.394(3) . ?
C12 C17 1.397(3) . ?
C13 C14 1.394(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.397(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
N22 C23 1.335(2) . ?
N22 C27 1.348(2) . ?
C23 C24 1.392(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.471(3) . ?
C28 N29 1.276(2) . ?
C28 H28 0.9500 . ?
N29 N30 1.387(2) . ?
N30 C31 1.288(2) . ?
C31 C32 1.478(2) . ?
C32 C33 1.398(3) . ?
C32 C37 1.399(2) . ?
C33 C34 1.387(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.393(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.390(3) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
N41 O43 1.253(3) . ?
N41 O42 1.288(3) . ?
N41B O43B 1.10(4) . ?
N41B O44B 1.10(3) . ?
N41B O42B 1.10(4) . ?
N45 O46 1.253(4) . ?
N45 O47 1.281(4) . ?
N45B O48B 1.253(7) . ?
N45B O46B 1.256(7) . ?
N45B O47B 1.264(7) . ?
O51 C52 1.418(3) . ?
O51 H51 0.8400 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
O53 C54 1.395(4) . ?
O53 H53 0.8400 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
O53B C54B 1.404(9) . ?
O53B H53B 0.8400 . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
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 1.4(3) . . . . ?
Cd1 N2 C3 C4 177.03(15) . . . . ?
N2 C3 C4 C5 -2.2(3) . . . . ?
C3 C4 C5 C6 0.6(3) . . . . ?
C4 C5 C6 C7 1.6(3) . . . . ?
C3 N2 C7 C6 1.0(3) . . . . ?
Cd1 N2 C7 C6 -174.89(14) . . . . ?
C3 N2 C7 C8 -179.01(17) . . . . ?
Cd1 N2 C7 C8 5.1(2) . . . . ?
C5 C6 C7 N2 -2.4(3) . . . . ?
C5 C6 C7 C8 177.55(18) . . . . ?
N2 C7 C8 N9 6.9(3) . . . . ?
C6 C7 C8 N9 -173.05(18) . . . . ?
C7 C8 N9 N10 -173.87(15) . . . . ?
C7 C8 N9 Cd1 -14.7(2) . . . . ?
C8 N9 N10 C11 -121.38(19) . . . . ?
Cd1 N9 N10 C11 80.83(18) . . . . ?
N9 N10 C11 C12 -174.58(15) . . . . ?
N9 N10 C11 C31 6.4(3) . . . . ?
N10 C11 C12 C13 -14.0(3) . . . . ?
C31 C11 C12 C13 165.06(17) . . . . ?
N10 C11 C12 C17 164.05(18) . . . . ?
C31 C11 C12 C17 -16.9(3) . . . . ?
C17 C12 C13 C14 -1.6(3) . . . . ?
C11 C12 C13 C14 176.42(17) . . . . ?
C12 C13 C14 C15 0.6(3) . . . . ?
C13 C14 C15 C16 0.9(3) . . . . ?
C14 C15 C16 C17 -1.3(3) . . . . ?
C13 C12 C17 C16 1.2(3) . . . . ?
C11 C12 C17 C16 -176.83(19) . . . . ?
C15 C16 C17 C12 0.3(3) . . . . ?
C27 N22 C23 C24 0.1(3) . . . . ?
Cd1 N22 C23 C24 179.71(15) . . . . ?
N22 C23 C24 C25 -0.7(3) . . . . ?
C23 C24 C25 C26 0.7(3) . . . . ?
C24 C25 C26 C27 -0.2(3) . . . . ?
C23 N22 C27 C26 0.5(3) . . . . ?
Cd1 N22 C27 C26 -179.17(14) . . . . ?
C23 N22 C27 C28 178.71(16) . . . . ?
Cd1 N22 C27 C28 -0.9(2) . . . . ?
C25 C26 C27 N22 -0.4(3) . . . . ?
C25 C26 C27 C28 -178.57(18) . . . . ?
N22 C27 C28 N29 5.0(3) . . . . ?
C26 C27 C28 N29 -176.68(18) . . . . ?
C27 C28 N29 N30 -172.70(15) . . . . ?
C27 C28 N29 Cd1 -6.5(2) . . . . ?
C28 N29 N30 C31 -112.67(19) . . . . ?
Cd1 N29 N30 C31 81.81(18) . . . . ?
N29 N30 C31 C32 -176.21(15) . . . . ?
N29 N30 C31 C11 5.3(2) . . . . ?
N10 C11 C31 N30 -72.7(2) . . . . ?
C12 C11 C31 N30 108.3(2) . . . . ?
N10 C11 C31 C32 108.8(2) . . . . ?
C12 C11 C31 C32 -70.2(2) . . . . ?
N30 C31 C32 C33 -12.3(3) . . . . ?
C11 C31 C32 C33 166.29(16) . . . . ?
N30 C31 C32 C37 167.21(17) . . . . ?
C11 C31 C32 C37 -14.2(2) . . . . ?
C37 C32 C33 C34 -0.7(3) . . . . ?
C31 C32 C33 C34 178.79(17) . . . . ?
C32 C33 C34 C35 0.2(3) . . . . ?
C33 C34 C35 C36 0.5(3) . . . . ?
C34 C35 C36 C37 -0.7(3) . . . . ?
C35 C36 C37 C32 0.2(3) . . . . ?
C33 C32 C37 C36 0.5(3) . . . . ?
C31 C32 C37 C36 -178.99(16) . . . . ?
O43 N41 O42 Cd1 1.8(5) . . . . ?
O42 N41 O43 Cd1 -1.7(4) . . . . ?
O43B N41B O42B Cd1 4(6) . . . . ?
O44B N41B O42B Cd1 -176(6) . . . . ?
O44B N41B O43B Cd1 176(5) . . . . ?
O42B N41B O43B Cd1 -4(5) . . . . ?
O47 N45 O46 Cd1 2.9(4) . . . . ?
O46 N45 O47 Cd1 -3.3(5) . . . . ?
O48B N45B O46B Cd1 170.5(11) . . . . ?
O47B N45B O46B Cd1 -9.4(11) . . . . ?
O48B N45B O47B Cd1 -169.6(12) . . . . ?
O46B N45B O47B Cd1 10.3(12) . . . . ?
