#------------------------------------------------------------------------------
#$Date: 2024-05-04 00:31:52 +0200 (Sat 04 de May de 2024) $
#$Revision: 291481 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/85/7248581.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_7248581
loop_
_publ_author_name
'Trofimova, Olesya Yur'evna'
'Meshcheryakova, Irina N.'
'Druzhkov, Nikolai'
'Ershova, Irina V.'
'Maleeva, Aryna Valer'evna'
'Cherkasov, Anton Vladimirovich'
'Yakushev, Ilya'
'Dorovatovskii, Pavel'
'Aysin, Rinat R.'
'Piskunov, Alexandr Vladimirovich'
_publ_section_title
;
 STRUCTURAL DIVERSITY OF CADMIUM COORDINATION POLYMERS BASED ON THE
 EXTENDED ANILATE-TYPE LIGAND
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D4CE00272E
_journal_year                    2024
_chemical_formula_moiety         'C37 H49 Cd N3 O5'
_chemical_formula_sum            'C37 H49 Cd N3 O5'
_chemical_formula_weight         728.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-04-01 deposited with the CCDC.	2024-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.261(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.372(8)
_cell_length_b                   10.139(3)
_cell_length_c                   22.227(4)
_cell_measurement_reflns_used    15620
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.970
_cell_measurement_theta_min      1.915
_cell_volume                     3619(2)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       φ
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.79313
_diffrn_reflns_av_R_equivalents  0.1102
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            53524
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        28.417
_diffrn_reflns_theta_max         30.970
_diffrn_reflns_theta_min         1.915
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.001
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.807
_refine_diff_density_min         -1.118
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       0.00128(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         8220
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0456
_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)+(0.0390P)²+4.4888P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1070
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5574
_reflns_number_total             8220
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00272e2.cif
_cod_data_source_block           mina4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7248581
_shelx_shelxl_version_number     2017/1
_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   0.903
_shelx_estimated_absorpt_t_max   0.958
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.04828(2) 0.13025(3) 0.47382(2) 0.02917(9) Uani 1 1 d . . . . .
O1 O 0.08661(15) 0.2523(3) 0.40436(13) 0.0339(6) Uani 1 1 d . . . . .
O2 O 0.18352(16) 0.2157(3) 0.51398(13) 0.0358(6) Uani 1 1 d . . . . .
O3 O 0.87354(16) 0.0505(3) 0.54834(12) 0.0346(6) Uani 1 1 d . . . . .
O4 O 0.92851(14) 0.0195(3) 0.44635(12) 0.0285(6) Uani 1 1 d . . . . .
O5 O -0.00227(17) 0.2883(3) 0.53007(13) 0.0369(6) Uani 1 1 d . . . . .
N1 N 0.33160(19) 0.3146(3) 0.32960(15) 0.0338(7) Uani 1 1 d . . . . .
N2 N 0.67181(18) 0.2032(3) 0.34347(15) 0.0303(7) Uani 1 1 d . . . . .
N3 N 0.06716(19) 0.3906(3) 0.61555(14) 0.0332(7) Uani 1 1 d . . . . .
C1 C 0.1648(2) 0.2831(4) 0.40982(18) 0.0306(8) Uani 1 1 d . . . . .
C2 C 0.2015(2) 0.3261(4) 0.36235(18) 0.0298(8) Uani 1 1 d . . . . .
C3 C 0.2927(2) 0.3257(4) 0.37526(18) 0.0305(8) Uani 1 1 d . . . . .
C4 C 0.3386(2) 0.3354(4) 0.43903(18) 0.0329(9) Uani 1 1 d . . . . .
H4 H 0.395769 0.359386 0.445854 0.040 Uiso 1 1 calc R U . . .
C5 C 0.3041(2) 0.3120(4) 0.48811(18) 0.0303(8) Uani 1 1 d . . . . .
C6 C 0.2165(2) 0.2663(4) 0.47370(18) 0.0298(8) Uani 1 1 d . . . . .
C7 C 0.1505(2) 0.3505(4) 0.29760(17) 0.0323(8) Uani 1 1 d . . . . .
C8 C 0.0662(2) 0.4158(4) 0.30032(19) 0.0368(9) Uani 1 1 d . . . . .
H8A H 0.031970 0.354423 0.318770 0.055 Uiso 1 1 calc R U . . .
H8B H 0.037385 0.438385 0.258707 0.055 Uiso 1 1 calc R U . . .
H8C H 0.075824 0.496162 0.325213 0.055 Uiso 1 1 calc R U . . .
C9 C 0.1347(3) 0.2187(5) 0.2638(2) 0.0446(11) Uani 1 1 d . . . . .
H9A H 0.187891 0.179846 0.259112 0.067 Uiso 1 1 calc R U . . .
H9B H 0.099802 0.233205 0.223160 0.067 Uiso 1 1 calc R U . . .
H9C H 0.106107 0.158521 0.287333 0.067 Uiso 1 1 calc R U . . .
C10 C 0.1931(3) 0.4477(5) 0.26031(19) 0.0413(10) Uani 1 1 d . . . . .
H10A H 0.210922 0.526231 0.285133 0.062 Uiso 1 1 calc R U . . .
H10B H 0.153741 0.473498 0.223066 0.062 Uiso 1 1 calc R U . . .
H10C H 0.241731 0.405312 0.248992 0.062 Uiso 1 1 calc R U . . .
C11 C 0.3500(2) 0.3242(4) 0.55456(18) 0.0339(9) Uani 1 1 d . . . . .
C12 C 0.3666(3) 0.1846(4) 0.5819(2) 0.0461(11) Uani 1 1 d . . . . .
H12A H 0.313465 0.139282 0.580907 0.069 Uiso 1 1 calc R U . . .
H12B H 0.396862 0.191244 0.624407 0.069 Uiso 1 1 calc R U . . .
H12C H 0.400004 0.134551 0.557702 0.069 Uiso 1 1 calc R U . . .
C13 C 0.4341(2) 0.3936(5) 0.55834(19) 0.0408(10) Uani 1 1 d . . . . .
H13A H 0.469203 0.341583 0.536201 0.061 Uiso 1 1 calc R U . . .
H13B H 0.461850 0.402178 0.601414 0.061 Uiso 1 1 calc R U . . .
H13C H 0.425100 0.481438 0.539807 0.061 Uiso 1 1 calc R U . . .
C14 C 0.2986(2) 0.4039(4) 0.59272(19) 0.0382(10) Uani 1 1 d . . . . .
H14A H 0.284663 0.490027 0.573453 0.057 Uiso 1 1 calc R U . . .
H14B H 0.331107 0.416404 0.634267 0.057 Uiso 1 1 calc R U . . .
H14C H 0.247200 0.356013 0.594795 0.057 Uiso 1 1 calc R U . . .
C15 C 0.4176(2) 0.2897(4) 0.33832(18) 0.0310(8) Uani 1 1 d . . . . .
C16 C 0.4648(2) 0.3611(4) 0.30321(17) 0.0335(8) Uani 1 1 d . . . . .
H16 H 0.439119 0.429080 0.276687 0.040 Uiso 1 1 calc R U . . .
C17 C 0.5483(2) 0.3337(4) 0.30677(18) 0.0328(9) Uani 1 1 d . . . . .
H17 H 0.579253 0.383259 0.282660 0.039 Uiso 1 1 calc R U . . .
C18 C 0.5880(2) 0.2342(4) 0.34525(17) 0.0299(8) Uani 1 1 d . . . . .
C19 C 0.5403(2) 0.1590(4) 0.37846(19) 0.0357(9) Uani 1 1 d . . . . .
H19 H 0.565428 0.088536 0.403602 0.043 Uiso 1 1 calc R U . . .
C20 C 0.4564(2) 0.1869(4) 0.37482(19) 0.0344(9) Uani 1 1 d . . . . .
H20 H 0.424910 0.135002 0.397619 0.041 Uiso 1 1 calc R U . . .
C21 C 0.7282(2) 0.1870(4) 0.39324(18) 0.0288(8) Uani 1 1 d . . . . .
C22 C 0.8105(2) 0.1320(4) 0.38837(16) 0.0286(7) Uani 1 1 d . . . . .
C23 C 0.8579(2) 0.0863(4) 0.44171(17) 0.0281(8) Uani 1 1 d . . . . .
C24 C 0.8316(2) 0.1033(4) 0.50220(17) 0.0282(8) Uani 1 1 d . . . . .
C25 C 0.7575(2) 0.1823(4) 0.50710(18) 0.0299(8) Uani 1 1 d . . . . .
C26 C 0.7107(2) 0.2202(4) 0.45346(17) 0.0307(8) Uani 1 1 d . . . . .
H26 H 0.662858 0.272256 0.454673 0.037 Uiso 1 1 calc R U . . .
C27 C 0.8322(2) 0.1114(4) 0.32431(16) 0.0285(8) Uani 1 1 d . . . . .
C28 C 0.8122(2) 0.2339(4) 0.28346(18) 0.0332(9) Uani 1 1 d . . . . .
H28A H 0.752289 0.252030 0.276812 0.050 Uiso 1 1 calc R U . . .
H28B H 0.828337 0.217906 0.243893 0.050 Uiso 1 1 calc R U . . .
H28C H 0.843084 0.309771 0.303585 0.050 Uiso 1 1 calc R U . . .
C29 C 0.7833(2) -0.0084(4) 0.29499(19) 0.0344(9) Uani 1 1 d . . . . .
H29A H 0.801372 -0.087128 0.319563 0.052 Uiso 1 1 calc R U . . .
H29B H 0.793411 -0.020799 0.253338 0.052 Uiso 1 1 calc R U . . .
H29C H 0.723673 0.006006 0.293271 0.052 Uiso 1 1 calc R U . . .
C30 C 0.9257(2) 0.0849(4) 0.32576(18) 0.0311(8) Uani 1 1 d . . . . .
H30A H 0.959271 0.152998 0.350345 0.047 Uiso 1 1 calc R U . . .
H30B H 0.936224 0.086700 0.283847 0.047 Uiso 1 1 calc R U . . .
H30C H 0.940821 -0.001902 0.344001 0.047 Uiso 1 1 calc R U . . .
C31 C 0.7344(2) 0.2026(4) 0.56953(18) 0.0358(9) Uani 1 1 d . . . . .
C32 C 0.8054(3) 0.2671(5) 0.6151(2) 0.0499(12) Uani 1 1 d . . . . .
H32A H 0.855163 0.211402 0.619919 0.075 Uiso 1 1 calc R U . . .
H32B H 0.788781 0.277259 0.654889 0.075 Uiso 1 1 calc R U . . .
H32C H 0.817658 0.353972 0.599677 0.075 Uiso 1 1 calc R U . . .
C33 C 0.7120(3) 0.0677(5) 0.5936(2) 0.0489(11) Uani 1 1 d . . . . .
H33A H 0.670402 0.024083 0.562193 0.073 Uiso 1 1 calc R U . . .
H33B H 0.689126 0.080342 0.630783 0.073 Uiso 1 1 calc R U . . .
H33C H 0.762095 0.012787 0.603126 0.073 Uiso 1 1 calc R U . . .
C34 C 0.6579(3) 0.2917(6) 0.5641(2) 0.0567(14) Uani 1 1 d . . . . .
H34A H 0.669401 0.376732 0.546551 0.085 Uiso 1 1 calc R U . . .
H34B H 0.645132 0.305745 0.604931 0.085 Uiso 1 1 calc R U . . .
H34C H 0.610295 0.249648 0.537504 0.085 Uiso 1 1 calc R U . . .
C35 C 0.0294(2) 0.2888(4) 0.58563(19) 0.0366(9) Uani 1 1 d . . . . .
H35 H 0.026156 0.209955 0.608115 0.044 Uiso 1 1 calc R U . . .
C36 C 0.0740(3) 0.5154(4) 0.5837(2) 0.0429(10) Uani 1 1 d . . . . .
H36A H 0.068082 0.498903 0.539646 0.064 Uiso 1 1 calc R U . . .
H36B H 0.128563 0.555179 0.599492 0.064 Uiso 1 1 calc R U . . .
H36C H 0.030026 0.575655 0.590761 0.064 Uiso 1 1 calc R U . . .
C37 C 0.1043(3) 0.3831(5) 0.68052(18) 0.0408(10) Uani 1 1 d . . . . .
H37A H 0.091499 0.297345 0.696748 0.061 Uiso 1 1 calc R U . . .
H37B H 0.081639 0.453597 0.702612 0.061 Uiso 1 1 calc R U . . .
H37C H 0.164832 0.393453 0.685953 0.061 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 0.0047 0.0021 '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 -0.5784 1.4694 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0086 0.0042 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0148 0.0078 '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
O1 Cd1 O4 116.91(10) . 1_455 ?
O1 Cd1 O5 100.12(11) . . ?
O4 Cd1 O5 96.29(10) 1_455 . ?
O1 Cd1 O4 153.70(9) . 3_656 ?
O4 Cd1 O4 83.32(9) 1_455 3_656 ?
O5 Cd1 O4 93.64(10) . 3_656 ?
O1 Cd1 O3 92.92(10) . 3_656 ?
O4 Cd1 O3 92.03(10) 1_455 3_656 ?
O5 Cd1 O3 159.25(10) . 3_656 ?
O4 Cd1 O3 68.45(9) 3_656 3_656 ?
O1 Cd1 O2 71.45(10) . . ?
O4 Cd1 O2 170.03(9) 1_455 . ?
O5 Cd1 O2 87.10(10) . . ?
O4 Cd1 O2 87.12(9) 3_656 . ?
O3 Cd1 O2 81.80(10) 3_656 . ?
O1 Cd1 Cd1 155.15(8) . 3_556 ?
O4 Cd1 Cd1 42.45(7) 1_455 3_556 ?
O5 Cd1 Cd1 96.62(8) . 3_556 ?
O4 Cd1 Cd1 40.87(6) 3_656 3_556 ?
O3 Cd1 Cd1 76.92(7) 3_656 3_556 ?
O2 Cd1 Cd1 127.93(7) . 3_556 ?
C1 O1 Cd1 119.2(2) . . ?
C6 O2 Cd1 112.5(2) . . ?
C24 O3 Cd1 113.7(2) . 3_656 ?
C23 O4 Cd1 117.9(2) . 1_655 ?
C23 O4 Cd1 113.9(2) . 3_656 ?
Cd1 O4 Cd1 96.68(9) 1_655 3_656 ?
C35 O5 Cd1 114.9(3) . . ?
C3 N1 C15 122.4(3) . . ?
C21 N2 C18 122.2(3) . . ?
C35 N3 C37 121.7(4) . . ?
C35 N3 C36 120.4(3) . . ?
C37 N3 C36 117.9(3) . . ?
O1 C1 C2 124.8(4) . . ?
O1 C1 C6 114.9(3) . . ?
C2 C1 C6 120.3(3) . . ?
C1 C2 C3 115.3(3) . . ?
C1 C2 C7 121.9(3) . . ?
C3 C2 C7 122.1(3) . . ?
N1 C3 C2 118.8(4) . . ?
N1 C3 C4 121.3(3) . . ?
C2 C3 C4 119.9(3) . . ?
C5 C4 C3 123.6(3) . . ?
C4 C5 C6 115.0(3) . . ?
C4 C5 C11 124.5(3) . . ?
C6 C5 C11 120.5(3) . . ?
O2 C6 C5 120.8(3) . . ?
O2 C6 C1 118.7(3) . . ?
C5 C6 C1 120.5(3) . . ?
C9 C7 C2 109.2(3) . . ?
C9 C7 C10 110.2(3) . . ?
C2 C7 C10 112.8(3) . . ?
C9 C7 C8 109.1(3) . . ?
C2 C7 C8 111.0(3) . . ?
C10 C7 C8 104.4(3) . . ?
C5 C11 C13 110.9(3) . . ?
C5 C11 C14 111.0(3) . . ?
C13 C11 C14 108.1(3) . . ?
C5 C11 C12 108.8(3) . . ?
C13 C11 C12 108.1(3) . . ?
C14 C11 C12 109.8(3) . . ?
C20 C15 C16 118.1(3) . . ?
C20 C15 N1 123.0(3) . . ?
C16 C15 N1 118.5(3) . . ?
C17 C16 C15 120.7(4) . . ?
C16 C17 C18 121.1(4) . . ?
C17 C18 C19 118.4(3) . . ?
C17 C18 N2 118.7(3) . . ?
C19 C18 N2 122.5(3) . . ?
C20 C19 C18 120.3(4) . . ?
C19 C20 C15 121.3(4) . . ?
N2 C21 C26 120.9(3) . . ?
N2 C21 C22 119.2(3) . . ?
C26 C21 C22 119.8(3) . . ?
C23 C22 C21 115.8(3) . . ?
C23 C22 C27 124.0(3) . . ?
C21 C22 C27 119.6(3) . . ?
O4 C23 C22 125.4(3) . . ?
O4 C23 C24 112.8(3) . . ?
C22 C23 C24 121.7(3) . . ?
O3 C24 C25 120.3(3) . . ?
O3 C24 C23 118.9(3) . . ?
C25 C24 C23 120.8(3) . . ?
C26 C25 C24 115.1(3) . . ?
C26 C25 C31 124.9(3) . . ?
C24 C25 C31 119.6(3) . . ?
C25 C26 C21 124.7(4) . . ?
C29 C27 C28 110.9(3) . . ?
C29 C27 C30 107.7(3) . . ?
C28 C27 C30 104.4(3) . . ?
C29 C27 C22 107.7(3) . . ?
C28 C27 C22 111.9(3) . . ?
C30 C27 C22 114.1(3) . . ?
C25 C31 C34 110.7(3) . . ?
C25 C31 C32 111.7(3) . . ?
C34 C31 C32 107.7(4) . . ?
C25 C31 C33 108.4(3) . . ?
C34 C31 C33 107.7(4) . . ?
C32 C31 C33 110.6(4) . . ?
O5 C35 N3 124.7(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
Cd1 O1 2.165(3) . ?
Cd1 O4 2.239(3) 1_455 ?
Cd1 O5 2.285(3) . ?
Cd1 O4 2.309(3) 3_656 ?
Cd1 O3 2.342(3) 3_656 ?
Cd1 O2 2.383(3) . ?
Cd1 Cd1 3.3983(9) 3_556 ?
O1 C1 1.301(4) . ?
O2 C6 1.243(4) . ?
O3 C24 1.239(4) . ?
O4 C23 1.327(4) . ?
O5 C35 1.243(5) . ?
N1 C3 1.304(5) . ?
N1 C15 1.406(5) . ?
N2 C21 1.306(5) . ?
N2 C18 1.416(4) . ?
N3 C35 1.315(5) . ?
N3 C37 1.455(5) . ?
N3 C36 1.465(5) . ?
C1 C2 1.383(5) . ?
C1 C6 1.514(5) . ?
C2 C3 1.464(5) . ?
C2 C7 1.536(5) . ?
C3 C4 1.472(6) . ?
C4 C5 1.344(5) . ?
C5 C6 1.482(5) . ?
C5 C11 1.526(5) . ?
C7 C9 1.531(6) . ?
C7 C10 1.540(5) . ?
C7 C8 1.542(5) . ?
C11 C13 1.535(5) . ?
C11 C14 1.535(5) . ?
C11 C12 1.543(6) . ?
C15 C20 1.396(6) . ?
C15 C16 1.402(5) . ?
C16 C17 1.382(5) . ?
C17 C18 1.397(5) . ?
C18 C19 1.400(5) . ?
C19 C20 1.388(5) . ?
C21 C26 1.461(5) . ?
C21 C22 1.480(5) . ?
C22 C23 1.365(5) . ?
C22 C27 1.548(5) . ?
C23 C24 1.499(5) . ?
C24 C25 1.476(5) . ?
C25 C26 1.341(5) . ?
C25 C31 1.521(5) . ?
C27 C29 1.529(5) . ?
C27 C28 1.535(5) . ?
C27 C30 1.548(5) . ?
C31 C34 1.530(6) . ?
C31 C32 1.531(6) . ?
C31 C33 1.539(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
Cd1 O1 C1 C2 160.5(3) . . . . ?
Cd1 O1 C1 C6 -18.4(4) . . . . ?
O1 C1 C2 C3 -166.4(4) . . . . ?
C6 C1 C2 C3 12.6(5) . . . . ?
O1 C1 C2 C7 4.0(6) . . . . ?
C6 C1 C2 C7 -177.1(3) . . . . ?
C15 N1 C3 C2 -168.3(4) . . . . ?
C15 N1 C3 C4 10.6(6) . . . . ?
C1 C2 C3 N1 153.9(4) . . . . ?
C7 C2 C3 N1 -16.4(6) . . . . ?
C1 C2 C3 C4 -25.0(5) . . . . ?
C7 C2 C3 C4 164.7(3) . . . . ?
N1 C3 C4 C5 -161.7(4) . . . . ?
C2 C3 C4 C5 17.2(6) . . . . ?
C3 C4 C5 C6 3.9(6) . . . . ?
C3 C4 C5 C11 -178.6(4) . . . . ?
Cd1 O2 C6 C5 -173.3(3) . . . . ?
Cd1 O2 C6 C1 7.9(4) . . . . ?
C4 C5 C6 O2 164.9(4) . . . . ?
C11 C5 C6 O2 -12.7(6) . . . . ?
C4 C5 C6 C1 -16.4(5) . . . . ?
C11 C5 C6 C1 166.1(4) . . . . ?
O1 C1 C6 O2 5.8(5) . . . . ?
C2 C1 C6 O2 -173.2(4) . . . . ?
O1 C1 C6 C5 -173.0(3) . . . . ?
C2 C1 C6 C5 8.0(6) . . . . ?
C1 C2 C7 C9 -80.5(4) . . . . ?
C3 C2 C7 C9 89.1(4) . . . . ?
C1 C2 C7 C10 156.6(4) . . . . ?
C3 C2 C7 C10 -33.8(5) . . . . ?
C1 C2 C7 C8 39.8(5) . . . . ?
C3 C2 C7 C8 -150.5(4) . . . . ?
C4 C5 C11 C13 11.8(6) . . . . ?
C6 C5 C11 C13 -170.9(4) . . . . ?
C4 C5 C11 C14 132.0(4) . . . . ?
C6 C5 C11 C14 -50.7(5) . . . . ?
C4 C5 C11 C12 -107.1(4) . . . . ?
C6 C5 C11 C12 70.3(4) . . . . ?
C3 N1 C15 C20 51.2(6) . . . . ?
C3 N1 C15 C16 -136.6(4) . . . . ?
C20 C15 C16 C17 -2.6(6) . . . . ?
N1 C15 C16 C17 -175.3(4) . . . . ?
C15 C16 C17 C18 0.1(6) . . . . ?
C16 C17 C18 C19 2.5(6) . . . . ?
C16 C17 C18 N2 175.0(4) . . . . ?
C21 N2 C18 C17 134.5(4) . . . . ?
C21 N2 C18 C19 -53.3(6) . . . . ?
C17 C18 C19 C20 -2.6(6) . . . . ?
N2 C18 C19 C20 -174.8(4) . . . . ?
C18 C19 C20 C15 0.0(6) . . . . ?
C16 C15 C20 C19 2.6(6) . . . . ?
N1 C15 C20 C19 174.9(4) . . . . ?
C18 N2 C21 C26 -9.6(6) . . . . ?
C18 N2 C21 C22 169.3(3) . . . . ?
N2 C21 C22 C23 -163.7(4) . . . . ?
C26 C21 C22 C23 15.2(5) . . . . ?
N2 C21 C22 C27 7.8(6) . . . . ?
C26 C21 C22 C27 -173.3(3) . . . . ?
Cd1 O4 C23 C22 99.1(4) 1_655 . . . ?
Cd1 O4 C23 C22 -148.6(3) 3_656 . . . ?
Cd1 O4 C23 C24 -83.3(3) 1_655 . . . ?
Cd1 O4 C23 C24 28.9(4) 3_656 . . . ?
C21 C22 C23 O4 171.5(3) . . . . ?
C27 C22 C23 O4 0.4(6) . . . . ?
C21 C22 C23 C24 -5.8(5) . . . . ?
C27 C22 C23 C24 -176.9(3) . . . . ?
Cd1 O3 C24 C25 157.1(3) 3_656 . . . ?
Cd1 O3 C24 C23 -23.3(4) 3_656 . . . ?
O4 C23 C24 O3 -3.5(5) . . . . ?
C22 C23 C24 O3 174.2(4) . . . . ?
O4 C23 C24 C25 176.1(3) . . . . ?
C22 C23 C24 C25 -6.3(5) . . . . ?
O3 C24 C25 C26 -171.6(4) . . . . ?
C23 C24 C25 C26 8.9(5) . . . . ?
O3 C24 C25 C31 2.1(5) . . . . ?
C23 C24 C25 C31 -177.4(3) . . . . ?
C24 C25 C26 C21 0.8(6) . . . . ?
C31 C25 C26 C21 -172.5(4) . . . . ?
N2 C21 C26 C25 165.6(4) . . . . ?
C22 C21 C26 C25 -13.3(6) . . . . ?
C23 C22 C27 C29 96.7(4) . . . . ?
C21 C22 C27 C29 -74.0(4) . . . . ?
C23 C22 C27 C28 -141.2(4) . . . . ?
C21 C22 C27 C28 48.1(5) . . . . ?
C23 C22 C27 C30 -22.8(5) . . . . ?
C21 C22 C27 C30 166.4(3) . . . . ?
C26 C25 C31 C34 -9.3(6) . . . . ?
C24 C25 C31 C34 177.7(4) . . . . ?
C26 C25 C31 C32 -129.2(4) . . . . ?
C24 C25 C31 C32 57.7(5) . . . . ?
C26 C25 C31 C33 108.7(5) . . . . ?
C24 C25 C31 C33 -64.3(5) . . . . ?
Cd1 O5 C35 N3 122.7(4) . . . . ?
C37 N3 C35 O5 -178.8(4) . . . . ?
C36 N3 C35 O5 0.3(6) . . . . ?
