#------------------------------------------------------------------------------
#$Date: 2025-03-04 04:23:51 +0200 (Tue, 04 Mar 2025) $
#$Revision: 297956 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/00/7250068.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_7250068
loop_
_publ_author_name
'Chen, Wei-Hao'
'Chen, Yen-Hsin'
'Thapa, Kedar Bahadur'
'Liu, Shih-Miao'
'Chen, Jhy-Der'
_publ_section_title
;
 Coordination polymers constructed from bis-pyridyl-bis-amides and
 1,4,5,8-naphthalenetetracarboxylic acid: ligand transformation and metal
 ion sensing
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              606
_journal_page_last               615
_journal_paper_doi               10.1039/D4CE01119H
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C38 H22 Cd N4 O14'
_chemical_formula_weight         870.99
_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   mixed
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-11-04 deposited with the CCDC.	2025-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                97.39(9)
_cell_angle_beta                 99.45(13)
_cell_angle_gamma                104.61(11)
_cell_formula_units_Z            2
_cell_length_a                   10.24(3)
_cell_length_b                   12.29(4)
_cell_length_c                   13.58(5)
_cell_measurement_reflns_used    3659
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.72
_cell_measurement_theta_min      2.24
_cell_volume                     1605(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12175
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_min         1.740
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_description       plate
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         6249
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0467
_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)+(0.0666P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1226
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4746
_reflns_number_total             6249
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce01119h2.cif
_cod_data_source_block           5b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi_scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/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_original_cell_volume        1604(10)
_cod_database_code               7250068
_shelx_shelxl_version_number     2019/1
_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   0.802
_shelx_estimated_absorpt_t_max   0.927
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
Cd Cd 0.14805(3) 0.57392(3) 0.86983(3) 0.03282(13) Uani 1 1 d . . . . .
O1 O 0.7762(3) 0.7181(3) 0.7816(3) 0.0488(9) Uani 1 1 d . . . . .
O2 O 0.6521(4) 0.8090(3) 1.0777(3) 0.0625(12) Uani 1 1 d . . . . .
O3 O 0.2529(4) 0.6684(3) 0.4281(3) 0.0608(11) Uani 1 1 d . . . . .
O4 O 0.1907(4) 0.9298(3) 0.6598(3) 0.0657(12) Uani 1 1 d . . . . .
O5 O 0.0647(3) 0.3893(3) 0.8162(3) 0.0545(10) Uani 1 1 d . . . . .
O6 O 0.0580(3) 0.2995(3) 0.9481(3) 0.0490(9) Uani 1 1 d . . . . .
O7 O -0.2120(3) 0.2502(3) 1.0410(3) 0.0515(9) Uani 1 1 d . U . . .
O8 O -0.2091(3) 0.3430(3) 0.9127(3) 0.0555(11) Uani 1 1 d . . . . .
O9 O -0.1678(4) -0.1474(3) 0.5192(3) 0.0627(11) Uani 1 1 d . . . . .
O10 O -0.3363(3) -0.1887(3) 0.5972(3) 0.0495(9) Uani 1 1 d . . . . .
O11 O -0.5086(4) -0.2350(3) 0.6719(3) 0.0576(10) Uani 1 1 d . . . . .
O12 O -0.0603(3) 0.5507(3) 0.8989(3) 0.0394(8) Uani 1 1 d . . . . .
H12C H -0.076(5) 0.600(4) 0.946(4) 0.047 Uiso 1 1 d . U . . .
H12D H -0.094(5) 0.492(5) 0.898(4) 0.047 Uiso 1 1 d . U . . .
N1 N 0.3658(3) 0.5690(3) 0.8761(3) 0.0363(9) Uani 1 1 d . . . . .
N2 N 0.7125(3) 0.7627(3) 0.9292(3) 0.0337(9) Uani 1 1 d . . . . .
N3 N 0.0828(4) 0.6119(3) 0.7111(3) 0.0377(9) Uani 1 1 d . . . . .
N4 N 0.2250(4) 0.7988(3) 0.5470(3) 0.0349(9) Uani 1 1 d . . . . .
C1 C 0.3899(5) 0.4705(4) 0.8601(4) 0.0439(13) Uani 1 1 d . . . . .
H1A H 0.316402 0.404509 0.844992 0.053 Uiso 1 1 calc R U . . .
C2 C 0.5183(5) 0.4614(4) 0.8649(5) 0.0533(15) Uani 1 1 d . . . . .
H2A H 0.533709 0.389860 0.853234 0.064 Uiso 1 1 calc R U . . .
C3 C 0.6254(4) 0.5571(4) 0.8869(4) 0.0473(14) Uani 1 1 d . . . . .
H3A H 0.715027 0.551806 0.890306 0.057 Uiso 1 1 calc R U . . .
C4 C 0.6019(4) 0.6602(4) 0.9038(4) 0.0358(11) Uani 1 1 d . . . . .
C5 C 0.4698(4) 0.6631(4) 0.8968(4) 0.0353(11) Uani 1 1 d . . . . .
H5A H 0.451324 0.733565 0.906829 0.042 Uiso 1 1 calc R U . . .
C6 C 0.8022(4) 0.7798(4) 0.8623(4) 0.0352(11) Uani 1 1 d . . . . .
C7 C 0.9247(4) 0.8779(4) 0.8951(4) 0.0314(10) Uani 1 1 d . . . . .
C8 C 1.0193(5) 0.8960(4) 0.8355(4) 0.0398(11) Uani 1 1 d . . . . .
H8A H 1.008680 0.844425 0.776271 0.048 Uiso 1 1 calc R U . . .
C9 C 0.9430(4) 0.9519(4) 0.9852(3) 0.0285(9) Uani 1 1 d . . . . .
C10 C 0.8485(4) 0.9343(4) 1.0489(4) 0.0334(10) Uani 1 1 d . . . . .
C11 C 0.8690(5) 1.0091(4) 1.1368(4) 0.0400(12) Uani 1 1 d . . . . .
H11A H 0.805854 0.995594 1.178951 0.048 Uiso 1 1 calc R U . . .
C12 C 0.7315(4) 0.8320(4) 1.0231(4) 0.0400(12) Uani 1 1 d . . . . .
C13 C -0.0432(5) 0.5643(4) 0.6586(4) 0.0432(12) Uani 1 1 d . . . . .
H13A H -0.104219 0.512823 0.685895 0.052 Uiso 1 1 calc R U . . .
C14 C -0.0882(5) 0.5879(5) 0.5649(4) 0.0517(14) Uani 1 1 d . . . . .
H14A H -0.177386 0.551318 0.528897 0.062 Uiso 1 1 calc R U . . .
C15 C -0.0013(5) 0.6651(4) 0.5251(4) 0.0468(13) Uani 1 1 d . . . . .
H15A H -0.029989 0.683970 0.462482 0.056 Uiso 1 1 calc R U . . .
C16 C 0.1275(5) 0.7132(4) 0.5793(4) 0.0374(11) Uani 1 1 d . . . . .
C17 C 0.1668(4) 0.6845(4) 0.6708(4) 0.0387(11) Uani 1 1 d . . . . .
H17A H 0.257033 0.717645 0.706350 0.046 Uiso 1 1 calc R U . . .
C18 C 0.2880(5) 0.7636(4) 0.4705(4) 0.0384(11) Uani 1 1 d . . . . .
C19 C 0.3999(4) 0.8514(4) 0.4486(4) 0.0335(10) Uani 1 1 d . . . . .
C20 C 0.4662(5) 0.8233(4) 0.3753(4) 0.0402(12) Uani 1 1 d . . . . .
H20A H 0.436239 0.750560 0.335948 0.048 Uiso 1 1 calc R U . . .
C21 C 0.4427(4) 0.9600(3) 0.5079(3) 0.0293(9) Uani 1 1 d . . . . .
C22 C 0.3760(5) 0.9912(4) 0.5827(4) 0.0349(11) Uani 1 1 d . . . . .
C23 C 0.4207(5) 1.0963(4) 0.6410(4) 0.0415(12) Uani 1 1 d . . . . .
H23A H 0.375654 1.114899 0.692129 0.050 Uiso 1 1 calc R U . . .
C24 C 0.2571(5) 0.9074(4) 0.6002(4) 0.0395(11) Uani 1 1 d . . . . .
C25 C 0.0276(4) 0.3061(4) 0.8586(5) 0.0388(12) Uani 1 1 d . . . . .
C26 C -0.0536(4) 0.1989(4) 0.7860(4) 0.0334(10) Uani 1 1 d . . . . .
C27 C 0.0033(5) 0.1700(4) 0.7068(4) 0.0426(12) Uani 1 1 d . . . . .
H27A H 0.082306 0.221196 0.697294 0.051 Uiso 1 1 calc R U . . .
C28 C -0.0505(5) 0.0685(4) 0.6402(4) 0.0446(12) Uani 1 1 d . . . . .
H28A H -0.009660 0.051945 0.585905 0.054 Uiso 1 1 calc R U . . .
C29 C -0.1645(5) -0.0076(4) 0.6547(4) 0.0379(11) Uani 1 1 d . . . . .
C30 C -0.2283(4) 0.0204(4) 0.7322(4) 0.0333(10) Uani 1 1 d . . . . .
C31 C -0.1760(4) 0.1249(4) 0.8004(4) 0.0313(10) Uani 1 1 d . . . . .
C32 C -0.2483(4) 0.1473(4) 0.8770(4) 0.0357(11) Uani 1 1 d . . . . .
C33 C -0.2176(4) 0.2565(4) 0.9491(4) 0.0399(10) Uani 1 1 d . U . . .
C34 C -0.3626(4) 0.0666(4) 0.8847(4) 0.0416(12) Uani 1 1 d . . . . .
H34A H -0.407896 0.080940 0.936881 0.050 Uiso 1 1 calc R U . . .
C35 C -0.4138(5) -0.0359(4) 0.8178(4) 0.0458(13) Uani 1 1 d . . . . .
H35A H -0.493014 -0.088858 0.824745 0.055 Uiso 1 1 calc R U . . .
C36 C -0.3492(4) -0.0592(4) 0.7424(4) 0.0374(11) Uani 1 1 d . . . . .
C37 C -0.2168(5) -0.1159(4) 0.5859(4) 0.0457(13) Uani 1 1 d . . . . .
C38 C -0.4049(5) -0.1652(4) 0.6718(4) 0.0425(12) Uani 1 1 d . . . . .
O13 O -0.3065(8) -0.3362(7) 0.3587(6) 0.160(3) Uani 1 1 d . . . . .
H13B H -0.265491 -0.279617 0.406058 0.192 Uiso 1 1 d R U . . .
H13C H -0.327991 -0.396548 0.383918 0.192 Uiso 1 1 d R U . . .
O14 O -0.5501(18) -0.4749(14) 0.5877(13) 0.155(6) Uiso 0.5 1 d . . P A 1
O14' O -0.4465(17) -0.4823(14) 0.6249(13) 0.151(5) Uiso 0.5 1 d . . P B 2
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
O12 Cd O5 80.53(18) . . ?
O12 Cd O7 90.12(19) . 2_567 ?
O5 Cd O7 165.33(15) . 2_567 ?
O12 Cd N1 163.52(16) . . ?
O5 Cd N1 93.1(2) . . ?
O7 Cd N1 92.79(19) 2_567 . ?
O12 Cd N3 91.9(2) . . ?
O5 Cd N3 91.9(2) . . ?
O7 Cd N3 99.7(3) 2_567 . ?
N1 Cd N3 103.5(2) . . ?
C25 O5 Cd 134.1(4) . . ?
C33 O7 Cd 108.5(4) . 2_567 ?
C38 O10 C37 123.2(4) . . ?
Cd O12 H12C 119(3) . . ?
Cd O12 H12D 112(4) . . ?
H12C O12 H12D 115(6) . . ?
C1 N1 C5 119.5(4) . . ?
C1 N1 Cd 118.5(3) . . ?
C5 N1 Cd 122.0(4) . . ?
C6 N2 C12 124.7(4) . . ?
C6 N2 C4 116.8(4) . . ?
C12 N2 C4 118.1(4) . . ?
C13 N3 C17 117.5(5) . . ?
C13 N3 Cd 120.5(3) . . ?
C17 N3 Cd 122.0(4) . . ?
C24 N4 C18 125.5(4) . . ?
C24 N4 C16 116.8(4) . . ?
C18 N4 C16 117.5(4) . . ?
N1 C1 C2 121.5(5) . . ?
N1 C1 H1A 119.2 . . ?
C2 C1 H1A 119.2 . . ?
C1 C2 C3 119.4(5) . . ?
C1 C2 H2A 120.3 . . ?
C3 C2 H2A 120.3 . . ?
C4 C3 C2 119.8(5) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
C3 C4 C5 117.7(4) . . ?
C3 C4 N2 121.3(4) . . ?
C5 C4 N2 121.0(5) . . ?
N1 C5 C4 122.1(5) . . ?
N1 C5 H5A 119.0 . . ?
C4 C5 H5A 119.0 . . ?
O1 C6 N2 120.6(5) . . ?
O1 C6 C7 123.0(4) . . ?
N2 C6 C7 116.4(5) . . ?
C8 C7 C9 120.4(5) . . ?
C8 C7 C6 119.2(5) . . ?
C9 C7 C6 120.4(4) . . ?
C7 C8 C11 119.5(5) . 2_777 ?
C7 C8 H8A 120.3 . . ?
C11 C8 H8A 120.3 2_777 . ?
C7 C9 C10 121.7(4) . . ?
C7 C9 C9 120.5(5) . 2_777 ?
C10 C9 C9 117.8(5) . 2_777 ?
C11 C10 C9 120.2(4) . . ?
C11 C10 C12 120.3(4) . . ?
C9 C10 C12 119.4(4) . . ?
C10 C11 C8 121.5(4) . 2_777 ?
C10 C11 H11A 119.3 . . ?
C8 C11 H11A 119.3 2_777 . ?
O2 C12 N2 120.5(5) . . ?
O2 C12 C10 122.4(5) . . ?
N2 C12 C10 117.1(4) . . ?
N3 C13 C14 122.4(5) . . ?
N3 C13 H13A 118.8 . . ?
C14 C13 H13A 118.8 . . ?
C15 C14 C13 119.5(5) . . ?
C15 C14 H14A 120.2 . . ?
C13 C14 H14A 120.2 . . ?
C16 C15 C14 117.7(6) . . ?
C16 C15 H15A 121.2 . . ?
C14 C15 H15A 121.2 . . ?
C15 C16 C17 120.1(5) . . ?
C15 C16 N4 122.4(5) . . ?
C17 C16 N4 117.5(5) . . ?
N3 C17 C16 122.8(5) . . ?
N3 C17 H17A 118.6 . . ?
C16 C17 H17A 118.6 . . ?
O3 C18 N4 120.9(4) . . ?
O3 C18 C19 123.2(5) . . ?
N4 C18 C19 115.8(4) . . ?
C20 C19 C21 121.0(4) . . ?
C20 C19 C18 119.2(5) . . ?
C21 C19 C18 119.7(4) . . ?
C19 C20 C23 119.7(5) . 2_676 ?
C19 C20 H20A 120.2 . . ?
C23 C20 H20A 120.2 2_676 . ?
C22 C21 C19 122.1(4) . . ?
C22 C21 C21 118.7(5) . 2_676 ?
C19 C21 C21 119.2(5) . 2_676 ?
C23 C22 C21 121.3(4) . . ?
C23 C22 C24 119.8(4) . . ?
C21 C22 C24 118.8(4) . . ?
C22 C23 C20 120.2(5) . 2_676 ?
C22 C23 H23A 119.9 . . ?
C20 C23 H23A 119.9 2_676 . ?
O4 C24 N4 119.8(4) . . ?
O4 C24 C22 122.5(5) . . ?
N4 C24 C22 117.6(4) . . ?
O6 C25 O5 128.6(5) . . ?
O6 C25 C26 117.7(5) . . ?
O5 C25 C26 113.4(6) . . ?
C27 C26 C31 119.9(5) . . ?
C27 C26 C25 115.8(4) . . ?
C31 C26 C25 124.1(5) . . ?
C26 C27 C28 122.8(5) . . ?
C26 C27 H27A 118.6 . . ?
C28 C27 H27A 118.6 . . ?
C29 C28 C27 118.9(5) . . ?
C29 C28 H28A 120.5 . . ?
C27 C28 H28A 120.5 . . ?
C28 C29 C30 120.0(5) . . ?
C28 C29 C37 118.2(5) . . ?
C30 C29 C37 121.8(5) . . ?
C29 C30 C31 121.9(4) . . ?
C29 C30 C36 118.2(5) . . ?
C31 C30 C36 119.9(5) . . ?
C30 C31 C26 116.4(4) . . ?
C30 C31 C32 118.3(4) . . ?
C26 C31 C32 125.3(4) . . ?
C34 C32 C31 119.3(5) . . ?
C34 C32 C33 114.4(5) . . ?
C31 C32 C33 126.2(4) . . ?
O8 C33 O7 125.9(5) . . ?
O8 C33 C32 116.9(6) . . ?
O7 C33 C32 116.9(5) . . ?
C32 C34 C35 122.3(5) . . ?
C32 C34 H34A 118.9 . . ?
C35 C34 H34A 118.9 . . ?
C36 C35 C34 120.0(5) . . ?
C36 C35 H35A 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C35 C36 C30 120.2(5) . . ?
C35 C36 C38 119.6(5) . . ?
C30 C36 C38 120.3(5) . . ?
O9 C37 O10 116.1(5) . . ?
O9 C37 C29 126.3(5) . . ?
O10 C37 C29 117.6(5) . . ?
O11 C38 O10 116.2(5) . . ?
O11 C38 C36 125.0(5) . . ?
O10 C38 C36 118.8(4) . . ?
H13B O13 H13C 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
Cd O12 2.187(8) . ?
Cd O5 2.191(8) . ?
Cd O7 2.218(8) 2_567 ?
Cd N1 2.233(8) . ?
Cd N3 2.291(9) . ?
O1 C6 1.199(7) . ?
O2 C12 1.194(6) . ?
O3 C18 1.173(7) . ?
O4 C24 1.187(6) . ?
O5 C25 1.244(7) . ?
O6 C25 1.223(8) . ?
O7 C33 1.253(8) . ?
O8 C33 1.219(7) . ?
O9 C37 1.173(7) . ?
O10 C38 1.364(7) . ?
O10 C37 1.365(7) . ?
O11 C38 1.184(6) . ?
O12 H12C 0.89(5) . ?
O12 H12D 0.72(5) . ?
N1 C1 1.293(7) . ?
N1 C5 1.321(7) . ?
N2 C6 1.391(7) . ?
N2 C12 1.394(8) . ?
N2 C4 1.424(7) . ?
N3 C13 1.313(7) . ?
N3 C17 1.315(6) . ?
N4 C24 1.365(7) . ?
N4 C18 1.388(7) . ?
N4 C16 1.424(6) . ?
C1 C2 1.339(8) . ?
C1 H1A 0.9300 . ?
C2 C3 1.351(8) . ?
C2 H2A 0.9300 . ?
C3 C4 1.346(8) . ?
C3 H3A 0.9300 . ?
C4 C5 1.350(7) . ?
C5 H5A 0.9300 . ?
C6 C7 1.463(7) . ?
C7 C8 1.355(7) . ?
C7 C9 1.383(8) . ?
C8 C11 1.372(7) 2_777 ?
C8 H8A 0.9300 . ?
C9 C10 1.395(7) . ?
C9 C9 1.396(9) 2_777 ?
C10 C11 1.360(8) . ?
C10 C12 1.458(7) . ?
C11 H11A 0.9300 . ?
C13 C14 1.373(9) . ?
C13 H13A 0.9300 . ?
C14 C15 1.359(7) . ?
C14 H14A 0.9300 . ?
C15 C16 1.344(8) . ?
C15 H15A 0.9300 . ?
C16 C17 1.360(8) . ?
C17 H17A 0.9300 . ?
C18 C19 1.462(7) . ?
C19 C20 1.349(7) . ?
C19 C21 1.391(7) . ?
C20 C23 1.389(7) 2_676 ?
C20 H20A 0.9300 . ?
C21 C22 1.380(7) . ?
C21 C21 1.394(9) 2_676 ?
C22 C23 1.350(8) . ?
C22 C24 1.457(7) . ?
C23 H23A 0.9300 . ?
C25 C26 1.496(8) . ?
C26 C27 1.354(8) . ?
C26 C31 1.409(7) . ?
C27 C28 1.370(8) . ?
C27 H27A 0.9300 . ?
C28 C29 1.359(7) . ?
C28 H28A 0.9300 . ?
C29 C30 1.377(8) . ?
C29 C37 1.445(8) . ?
C30 C31 1.406(7) . ?
C30 C36 1.409(7) . ?
C31 C32 1.410(7) . ?
C32 C34 1.358(7) . ?
C32 C33 1.485(8) . ?
C34 C35 1.380(8) . ?
C34 H34A 0.9300 . ?
C35 C36 1.345(8) . ?
C35 H35A 0.9300 . ?
C36 C38 1.438(8) . ?
O13 H13B 0.8500 . ?
O13 H13C 0.8499 . ?
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
C5 N1 C1 C2 0.6(8) . . . . ?
Cd N1 C1 C2 -178.5(4) . . . . ?
N1 C1 C2 C3 0.0(9) . . . . ?
C1 C2 C3 C4 0.1(9) . . . . ?
C2 C3 C4 C5 -0.7(9) . . . . ?
C2 C3 C4 N2 178.7(5) . . . . ?
C6 N2 C4 C3 55.5(7) . . . . ?
C12 N2 C4 C3 -118.1(6) . . . . ?
C6 N2 C4 C5 -125.2(5) . . . . ?
C12 N2 C4 C5 61.3(6) . . . . ?
C1 N1 C5 C4 -1.2(8) . . . . ?
Cd N1 C5 C4 177.8(4) . . . . ?
C3 C4 C5 N1 1.3(8) . . . . ?
N2 C4 C5 N1 -178.1(4) . . . . ?
C12 N2 C6 O1 -177.8(5) . . . . ?
C4 N2 C6 O1 9.2(6) . . . . ?
C12 N2 C6 C7 0.3(6) . . . . ?
C4 N2 C6 C7 -172.8(4) . . . . ?
O1 C6 C7 C8 -5.2(7) . . . . ?
N2 C6 C7 C8 176.8(4) . . . . ?
O1 C6 C7 C9 174.3(5) . . . . ?
N2 C6 C7 C9 -3.7(6) . . . . ?
C9 C7 C8 C11 -2.6(7) . . . 2_777 ?
C6 C7 C8 C11 176.8(4) . . . 2_777 ?
C8 C7 C9 C10 -178.8(4) . . . . ?
C6 C7 C9 C10 1.8(7) . . . . ?
C8 C7 C9 C9 1.9(8) . . . 2_777 ?
C6 C7 C9 C9 -177.5(5) . . . 2_777 ?
C7 C9 C10 C11 -179.5(5) . . . . ?
C9 C9 C10 C11 -0.2(8) 2_777 . . . ?
C7 C9 C10 C12 3.5(7) . . . . ?
C9 C9 C10 C12 -177.1(5) 2_777 . . . ?
C9 C10 C11 C8 0.9(8) . . . 2_777 ?
C12 C10 C11 C8 177.9(5) . . . 2_777 ?
C6 N2 C12 O2 -177.2(5) . . . . ?
C4 N2 C12 O2 -4.3(7) . . . . ?
C6 N2 C12 C10 4.8(7) . . . . ?
C4 N2 C12 C10 177.8(4) . . . . ?
C11 C10 C12 O2 -1.5(8) . . . . ?
C9 C10 C12 O2 175.4(5) . . . . ?
C11 C10 C12 N2 176.4(4) . . . . ?
C9 C10 C12 N2 -6.7(7) . . . . ?
C17 N3 C13 C14 0.1(8) . . . . ?
Cd N3 C13 C14 177.5(4) . . . . ?
N3 C13 C14 C15 -1.6(9) . . . . ?
C13 C14 C15 C16 1.6(8) . . . . ?
C14 C15 C16 C17 -0.2(8) . . . . ?
C14 C15 C16 N4 -177.1(5) . . . . ?
C24 N4 C16 C15 108.6(6) . . . . ?
C18 N4 C16 C15 -76.8(7) . . . . ?
C24 N4 C16 C17 -68.4(6) . . . . ?
C18 N4 C16 C17 106.2(6) . . . . ?
C13 N3 C17 C16 1.4(7) . . . . ?
Cd N3 C17 C16 -176.0(4) . . . . ?
C15 C16 C17 N3 -1.3(8) . . . . ?
N4 C16 C17 N3 175.7(4) . . . . ?
C24 N4 C18 O3 -179.3(5) . . . . ?
C16 N4 C18 O3 6.6(7) . . . . ?
C24 N4 C18 C19 1.7(7) . . . . ?
C16 N4 C18 C19 -172.4(4) . . . . ?
O3 C18 C19 C20 0.8(8) . . . . ?
N4 C18 C19 C20 179.8(5) . . . . ?
O3 C18 C19 C21 -174.7(5) . . . . ?
N4 C18 C19 C21 4.3(7) . . . . ?
C21 C19 C20 C23 0.3(8) . . . 2_676 ?
C18 C19 C20 C23 -175.2(5) . . . 2_676 ?
C20 C19 C21 C22 179.4(5) . . . . ?
C18 C19 C21 C22 -5.2(7) . . . . ?
C20 C19 C21 C21 -1.0(8) . . . 2_676 ?
C18 C19 C21 C21 174.5(5) . . . 2_676 ?
C19 C21 C22 C23 178.7(5) . . . . ?
C21 C21 C22 C23 -1.0(8) 2_676 . . . ?
C19 C21 C22 C24 0.2(7) . . . . ?
C21 C21 C22 C24 -179.4(5) 2_676 . . . ?
C21 C22 C23 C20 1.7(8) . . . 2_676 ?
C24 C22 C23 C20 -179.9(5) . . . 2_676 ?
C18 N4 C24 O4 175.2(5) . . . . ?
C16 N4 C24 O4 -10.7(7) . . . . ?
C18 N4 C24 C22 -6.5(7) . . . . ?
C16 N4 C24 C22 167.6(4) . . . . ?
C23 C22 C24 O4 5.2(8) . . . . ?
C21 C22 C24 O4 -176.3(5) . . . . ?
C23 C22 C24 N4 -173.0(5) . . . . ?
C21 C22 C24 N4 5.5(7) . . . . ?
Cd O5 C25 O6 -20.1(7) . . . . ?
Cd O5 C25 C26 166.2(3) . . . . ?
O6 C25 C26 C27 -124.0(5) . . . . ?
O5 C25 C26 C27 50.3(6) . . . . ?
O6 C25 C26 C31 50.7(6) . . . . ?
O5 C25 C26 C31 -134.9(5) . . . . ?
C31 C26 C27 C28 -2.2(8) . . . . ?
C25 C26 C27 C28 172.8(5) . . . . ?
C26 C27 C28 C29 -1.1(8) . . . . ?
C27 C28 C29 C30 3.4(8) . . . . ?
C27 C28 C29 C37 -177.7(5) . . . . ?
C28 C29 C30 C31 -2.4(7) . . . . ?
C37 C29 C30 C31 178.8(5) . . . . ?
C28 C29 C30 C36 177.7(5) . . . . ?
C37 C29 C30 C36 -1.1(7) . . . . ?
C29 C30 C31 C26 -0.8(7) . . . . ?
C36 C30 C31 C26 179.0(4) . . . . ?
C29 C30 C31 C32 179.4(4) . . . . ?
C36 C30 C31 C32 -0.7(7) . . . . ?
C27 C26 C31 C30 3.1(7) . . . . ?
C25 C26 C31 C30 -171.5(4) . . . . ?
C27 C26 C31 C32 -177.2(5) . . . . ?
C25 C26 C31 C32 8.3(7) . . . . ?
C30 C31 C32 C34 2.1(7) . . . . ?
C26 C31 C32 C34 -177.6(5) . . . . ?
C30 C31 C32 C33 -173.5(5) . . . . ?
C26 C31 C32 C33 6.8(8) . . . . ?
Cd O7 C33 O8 -9.7(5) 2_567 . . . ?
Cd O7 C33 C32 175.4(3) 2_567 . . . ?
C34 C32 C33 O8 -123.2(5) . . . . ?
C31 C32 C33 O8 52.6(7) . . . . ?
C34 C32 C33 O7 52.2(6) . . . . ?
C31 C32 C33 O7 -132.0(5) . . . . ?
C31 C32 C34 C35 -2.2(8) . . . . ?
C33 C32 C34 C35 173.9(5) . . . . ?
C32 C34 C35 C36 0.8(8) . . . . ?
C34 C35 C36 C30 0.7(8) . . . . ?
C34 C35 C36 C38 -178.7(5) . . . . ?
C29 C30 C36 C35 179.2(5) . . . . ?
C31 C30 C36 C35 -0.7(7) . . . . ?
C29 C30 C36 C38 -1.4(7) . . . . ?
C31 C30 C36 C38 178.7(4) . . . . ?
C38 O10 C37 O9 179.2(5) . . . . ?
C38 O10 C37 C29 -2.1(7) . . . . ?
C28 C29 C37 O9 2.6(9) . . . . ?
C30 C29 C37 O9 -178.6(5) . . . . ?
C28 C29 C37 O10 -175.9(5) . . . . ?
C30 C29 C37 O10 2.9(7) . . . . ?
C37 O10 C38 O11 178.8(5) . . . . ?
C37 O10 C38 C36 -0.3(7) . . . . ?
C35 C36 C38 O11 2.5(8) . . . . ?
C30 C36 C38 O11 -176.9(5) . . . . ?
C35 C36 C38 O10 -178.5(5) . . . . ?
C30 C36 C38 O10 2.1(7) . . . . ?
