#------------------------------------------------------------------------------
#$Date: 2019-11-28 22:12:04 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244770 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/95/7239558.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_7239558
loop_
_publ_author_name
'Wang, Guan-Yao'
'Song, Chan'
'Kong, De-Ming'
'Ruan, Wen-Juan'
'Chang, Ze'
'Li, Yue'
_publ_section_title
;
 Two luminescent metal--organic frameworks for the sensing of
 nitroaromatic explosives and DNA strands
;
_journal_issue                   7
_journal_name_full               'J. Mater. Chem. A'
_journal_page_first              2213
_journal_paper_doi               10.1039/C3TA14199C
_journal_volume                  2
_journal_year                    2014
_chemical_formula_moiety
'C24 H12 Cd N2 O10, C3 H7 N O, 2(C2 H8 N), 3(H2 O) '
_chemical_formula_sum            'C31 H41 Cd N5 O14'
_chemical_formula_weight         820.10
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.53(3)
_cell_angle_beta                 99.35(3)
_cell_angle_gamma                93.79(3)
_cell_formula_units_Z            2
_cell_length_a                   10.217(2)
_cell_length_b                   10.362(2)
_cell_length_c                   18.118(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1837.3(7)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  SCX-MINI
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_sigmaI/netI    0.1027
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19200
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Higashi,1995
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.166
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         8444
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0706
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0606P)²+1.5547P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1494
_refine_ls_wR_factor_ref         0.1599
_reflns_number_gt                6547
_reflns_number_total             8444
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ta14199c.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1837.3(6)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C31 H41 Cd N5 O14 '
_cod_database_code               7239558
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.2159(5) -0.0124(5) -0.2488(3) 0.0257(10) Uani 1 1 d .
C2 C 0.3602(5) 0.0184(4) -0.2108(3) 0.0244(10) Uani 1 1 d .
C3 C 0.4616(5) -0.0046(5) -0.2538(3) 0.0292(11) Uani 1 1 d .
H3A H 0.4401 -0.0390 -0.3067 0.035 Uiso 1 1 calc R
C4 C 0.5945(5) 0.0239(5) -0.2179(3) 0.0284(11) Uani 1 1 d .
C5 C 0.7043(5) -0.0064(5) -0.2642(3) 0.0372(13) Uani 1 1 d .
C6 C 0.6250(5) 0.0776(5) -0.1395(3) 0.0313(11) Uani 1 1 d .
H6 H 0.7139 0.0977 -0.1154 0.038 Uiso 1 1 calc R
C7 C 0.5252(5) 0.1019(5) -0.0962(3) 0.0266(10) Uani 1 1 d .
C8 C 0.3934(5) 0.0700(5) -0.1317(3) 0.0288(11) Uani 1 1 d .
H8 H 0.3263 0.0830 -0.1026 0.035 Uiso 1 1 calc R
C9 C 0.4921(5) 0.2331(5) 0.0281(3) 0.0371(13) Uani 1 1 d .
C10 C 0.5428(5) 0.2679(5) 0.1133(3) 0.0321(12) Uani 1 1 d .
C11 C 0.6781(5) 0.2849(5) 0.1452(3) 0.0358(12) Uani 1 1 d .
H11 H 0.7416 0.2715 0.1137 0.043 Uiso 1 1 calc R
C12 C 0.7170(6) 0.3221(5) 0.2245(3) 0.0386(13) Uani 1 1 d .
H12 H 0.8074 0.3339 0.2458 0.046 Uiso 1 1 calc R
C13 C 0.6244(6) 0.3420(5) 0.2723(3) 0.0335(12) Uani 1 1 d .
C14 C 0.6657(6) 0.3920(6) 0.3573(3) 0.0429(14) Uani 1 1 d .
C15 C 0.4894(6) 0.3230(5) 0.2399(3) 0.0390(13) Uani 1 1 d .
H15 H 0.4263 0.3349 0.2718 0.047 Uiso 1 1 calc R
C16 C 0.4479(5) 0.2867(5) 0.1614(3) 0.0375(13) Uani 1 1 d .
H16 H 0.3574 0.2748 0.1403 0.045 Uiso 1 1 calc R
C17 C 0.8132(5) 0.3638(5) 0.4726(3) 0.0299(11) Uani 1 1 d .
C18 C 0.8358(5) 0.4956(5) 0.5135(3) 0.0329(12) Uani 1 1 d .
H18 H 0.8162 0.5635 0.4886 0.039 Uiso 1 1 calc R
C19 C 0.8883(5) 0.5255(5) 0.5922(3) 0.0296(11) Uani 1 1 d .
C20 C 0.9115(5) 0.6708(5) 0.6352(3) 0.0328(11) Uani 1 1 d .
C21 C 0.9201(5) 0.4238(5) 0.6279(3) 0.0326(12) Uani 1 1 d .
H21 H 0.9561 0.4439 0.6801 0.039 Uiso 1 1 calc R
C22 C 0.8994(5) 0.2918(5) 0.5871(3) 0.0327(12) Uani 1 1 d .
C23 C 0.9306(5) 0.1802(5) 0.6269(3) 0.0342(12) Uani 1 1 d .
C24 C 0.8454(5) 0.2629(5) 0.5087(3) 0.0312(11) Uani 1 1 d .
H24 H 0.8311 0.1751 0.4807 0.037 Uiso 1 1 calc R
C27 C 0.1517(7) 0.3647(8) 0.8619(5) 0.074(2) Uani 1 1 d .
H27A H 0.1402 0.4484 0.8941 0.111 Uiso 1 1 calc R
H27B H 0.1437 0.3729 0.8097 0.111 Uiso 1 1 calc R
H27C H 0.2384 0.3397 0.8787 0.111 Uiso 1 1 calc R
C28 C 0.0423(8) 0.2540(8) 0.9462(4) 0.076(2) Uani 1 1 d .
H28A H 0.1281 0.2387 0.9714 0.114 Uiso 1 1 calc R
H28B H -0.0223 0.1818 0.9452 0.114 Uiso 1 1 calc R
H28C H 0.0166 0.3356 0.9737 0.114 Uiso 1 1 calc R
C29 C 0.7015(12) 0.4108(10) 0.8658(8) 0.110(4) Uani 1 1 d .
H29 H 0.6725 0.4323 0.9126 0.132 Uiso 1 1 calc R
C31 C 0.6547(13) 0.3453(12) 0.7308(8) 0.147(5) Uani 1 1 d .
H31A H 0.6370 0.4145 0.7040 0.221 Uiso 1 1 calc R
H31B H 0.6064 0.2630 0.7010 0.221 Uiso 1 1 calc R
H31C H 0.7485 0.3362 0.7385 0.221 Uiso 1 1 calc R
Cd1 Cd -0.04815(3) -0.04702(3) -0.315817(19) 0.02546(13) Uani 1 1 d .
N1 N 0.5619(4) 0.1527(4) -0.0151(2) 0.0354(10) Uani 1 1 d .
H1A H 0.6343 0.1299 0.0078 0.042 Uiso 1 1 calc R
N2 N 0.7591(5) 0.3309(4) 0.3924(2) 0.0379(11) Uani 1 1 d .
H2A H 0.7895 0.2660 0.3642 0.046 Uiso 1 1 calc R
N4 N 0.0493(5) 0.2631(5) 0.8670(3) 0.0552(14) Uani 1 1 d .
H4A H 0.0657 0.1836 0.8404 0.066 Uiso 1 1 calc R
H4B H -0.0306 0.2809 0.8446 0.066 Uiso 1 1 calc R
N5 N 0.6130(7) 0.3789(6) 0.8042(5) 0.076(2) Uani 1 1 d .
O1 O 0.1281(3) 0.0182(4) -0.2086(2) 0.0359(8) Uani 1 1 d .
O2 O 0.1869(3) -0.0648(3) -0.31945(19) 0.0331(8) Uani 1 1 d .
O3 O 0.6744(4) -0.0388(5) -0.3353(2) 0.0631(13) Uani 1 1 d .
O4 O 0.8215(4) 0.0032(4) -0.2277(2) 0.0484(10) Uani 1 1 d .
O5 O 0.3908(4) 0.2776(5) 0.0014(2) 0.0617(13) Uani 1 1 d .
O6 O 0.6106(5) 0.4840(5) 0.3916(2) 0.0731(15) Uani 1 1 d .
O7 O 0.9043(4) 0.0632(3) 0.5871(2) 0.0446(10) Uani 1 1 d .
O8 O 0.9780(5) 0.2071(4) 0.6957(2) 0.0583(12) Uani 1 1 d .
O9 O 0.8919(4) 0.7572(3) 0.5963(2) 0.0380(9) Uani 1 1 d .
O10 O 0.9524(4) 0.7011(4) 0.7058(2) 0.0494(10) Uani 1 1 d .
O11 O 0.8253(6) 0.4148(7) 0.8668(5) 0.123(3) Uani 1 1 d .
O1W O 0.9661(6) 0.6428(4) 0.84800(16) 0.0923(18) Uani 1 1 d G
H1B H 0.9060 0.5847 0.8513 0.138 Uiso 1 1 d G
H1C H 0.9534 0.6561 0.8028 0.138 Uiso 1 1 d G
O2W O 0.9098(5) 0.8972(4) 0.89818(17) 0.0748(14) Uani 1 1 d G
H2B H 0.8826 0.9285 0.8595 0.112 Uiso 1 1 d G
H2C H 0.9183 0.8150 0.8832 0.112 Uiso 1 1 d G
O3W O 0.8113(4) 0.0411(5) 0.02356(17) 0.0652(13) Uani 1 1 d G
H3D H 0.8850 0.0659 0.0545 0.098 Uiso 1 1 d G
H3E H 0.8247 -0.0102 -0.0174 0.098 Uiso 1 1 d G
N3 N 0.6911(6) 0.8494(6) 0.5055(4) 0.0765(18) Uiso 1 1 d .
H3B H 0.6788 0.9348 0.5237 0.092 Uiso 1 1 calc R
H3C H 0.7547 0.8281 0.5400 0.092 Uiso 1 1 calc R
C30 C 0.4749(10) 0.3688(10) 0.8030(6) 0.111(3) Uiso 1 1 d .
H30A H 0.4584 0.3806 0.8546 0.166 Uiso 1 1 calc R
H30B H 0.4352 0.2827 0.7734 0.166 Uiso 1 1 calc R
H30C H 0.4365 0.4362 0.7802 0.166 Uiso 1 1 calc R
C25 C 0.7437(10) 0.8417(10) 0.4346(6) 0.111(3) Uiso 1 1 d .
H25A H 0.7457 0.7502 0.4099 0.167 Uiso 1 1 calc R
H25B H 0.8324 0.8866 0.4465 0.167 Uiso 1 1 calc R
H25C H 0.6875 0.8834 0.4009 0.167 Uiso 1 1 calc R
C26 C 0.5587(14) 0.7626(15) 0.5032(9) 0.181(6) Uiso 1 1 d .
H26A H 0.5030 0.7501 0.4536 0.272 Uiso 1 1 calc R
H26B H 0.5129 0.8067 0.5421 0.272 Uiso 1 1 calc R
H26C H 0.5790 0.6778 0.5125 0.272 Uiso 1 1 calc R
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
O2 C1 O1 122.2(4) . .
O2 C1 C2 119.2(4) . .
O1 C1 C2 118.5(4) . .
C8 C2 C3 119.5(4) . .
C8 C2 C1 119.7(4) . .
C3 C2 C1 120.9(4) . .
C4 C3 C2 120.2(4) . .
C4 C3 H3A 119.9 . .
C2 C3 H3A 119.9 . .
C6 C4 C3 119.3(4) . .
C6 C4 C5 120.7(4) . .
C3 C4 C5 120.0(4) . .
O3 C5 O4 123.6(5) . .
O3 C5 C4 118.9(5) . .
O4 C5 C4 117.5(5) . .
O3 C5 Cd1 75.0(3) . 1_655
O4 C5 Cd1 48.6(2) . 1_655
C4 C5 Cd1 166.2(4) . 1_655
C4 C6 C7 121.1(4) . .
C4 C6 H6 119.4 . .
C7 C6 H6 119.4 . .
C8 C7 C6 119.5(4) . .
C8 C7 N1 121.5(4) . .
C6 C7 N1 118.9(4) . .
C7 C8 C2 120.4(4) . .
C7 C8 H8 119.8 . .
C2 C8 H8 119.8 . .
O5 C9 N1 123.5(5) . .
O5 C9 C10 119.9(5) . .
N1 C9 C10 116.6(4) . .
C11 C10 C16 119.9(4) . .
C11 C10 C9 122.8(5) . .
C16 C10 C9 117.3(5) . .
C12 C11 C10 119.3(5) . .
C12 C11 H11 120.3 . .
C10 C11 H11 120.3 . .
C13 C12 C11 121.3(5) . .
C13 C12 H12 119.4 . .
C11 C12 H12 119.4 . .
C12 C13 C15 119.0(5) . .
C12 C13 C14 121.6(5) . .
C15 C13 C14 119.3(5) . .
O6 C14 N2 123.7(5) . .
O6 C14 C13 119.6(5) . .
N2 C14 C13 116.7(5) . .
C16 C15 C13 120.9(5) . .
C16 C15 H15 119.5 . .
C13 C15 H15 119.5 . .
C15 C16 C10 119.6(5) . .
C15 C16 H16 120.2 . .
C10 C16 H16 120.2 . .
C24 C17 C18 120.5(4) . .
C24 C17 N2 119.0(4) . .
C18 C17 N2 120.6(4) . .
C17 C18 C19 119.6(4) . .
C17 C18 H18 120.2 . .
C19 C18 H18 120.2 . .
C21 C19 C18 119.5(4) . .
C21 C19 C20 122.2(4) . .
C18 C19 C20 118.2(4) . .
O10 C20 O9 122.2(5) . .
O10 C20 C19 120.2(5) . .
O9 C20 C19 117.6(4) . .
O10 C20 Cd1 71.5(3) . 1_666
O9 C20 Cd1 50.7(2) . 1_666
C19 C20 Cd1 167.9(4) . 1_666
C19 C21 C22 121.2(4) . .
C19 C21 H21 119.4 . .
C22 C21 H21 119.4 . .
C21 C22 C24 118.9(4) . .
C21 C22 C23 121.0(4) . .
C24 C22 C23 120.1(4) . .
O8 C23 O7 123.2(5) . .
O8 C23 C22 119.3(5) . .
O7 C23 C22 117.5(4) . .
O8 C23 Cd1 68.3(3) . 1_656
O7 C23 Cd1 55.1(3) . 1_656
C22 C23 Cd1 170.8(4) . 1_656
C17 C24 C22 120.4(4) . .
C17 C24 H24 119.8 . .
C22 C24 H24 119.8 . .
N4 C27 H27A 109.5 . .
N4 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
N4 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N4 C28 H28A 109.5 . .
N4 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
N4 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O11 C29 N5 124.1(12) . .
O11 C29 H29 117.9 . .
N5 C29 H29 117.9 . .
N5 C31 H31A 109.5 . .
N5 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
N5 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
O4 Cd1 O9 116.19(15) 1_455 1_444
O4 Cd1 O7 111.65(14) 1_455 1_454
O9 Cd1 O7 89.10(13) 1_444 1_454
O4 Cd1 O1 84.05(13) 1_455 .
O9 Cd1 O1 131.37(13) 1_444 .
O7 Cd1 O1 125.81(14) 1_454 .
O4 Cd1 O2 138.28(13) 1_455 .
O9 Cd1 O2 91.61(13) 1_444 .
O7 Cd1 O2 98.44(13) 1_454 .
O1 Cd1 O2 54.56(11) . .
O4 Cd1 O8 83.97(16) 1_455 1_454
O9 Cd1 O8 141.67(12) 1_444 1_454
O7 Cd1 O8 52.59(12) 1_454 1_454
O1 Cd1 O8 80.09(13) . 1_454
O2 Cd1 O8 92.78(14) . 1_454
O4 Cd1 O10 90.26(14) 1_455 1_444
O9 Cd1 O10 51.10(12) 1_444 1_444
O7 Cd1 O10 140.20(12) 1_454 1_444
O1 Cd1 O10 87.84(12) . 1_444
O2 Cd1 O10 83.84(13) . 1_444
O8 Cd1 O10 167.08(11) 1_454 1_444
O4 Cd1 C23 97.34(15) 1_455 1_454
O9 Cd1 C23 115.67(14) 1_444 1_454
O7 Cd1 C23 26.57(14) 1_454 1_454
O1 Cd1 C23 103.66(15) . 1_454
O2 Cd1 C23 97.40(14) . 1_454
O8 Cd1 C23 26.07(13) 1_454 1_454
O10 Cd1 C23 166.77(13) 1_444 1_454
O4 Cd1 O3 50.16(13) 1_455 1_455
O9 Cd1 O3 82.28(14) 1_444 1_455
O7 Cd1 O3 75.73(15) 1_454 1_455
O1 Cd1 O3 133.83(12) . 1_455
O2 Cd1 O3 171.55(11) . 1_455
O8 Cd1 O3 88.48(15) 1_454 1_455
O10 Cd1 O3 96.70(14) 1_444 1_455
C23 Cd1 O3 80.16(16) 1_454 1_455
O4 Cd1 C20 104.56(16) 1_455 1_444
O9 Cd1 C20 25.47(13) 1_444 1_444
O7 Cd1 C20 114.56(14) 1_454 1_444
O1 Cd1 C20 110.16(14) . 1_444
O2 Cd1 C20 87.26(13) . 1_444
O8 Cd1 C20 167.02(14) 1_454 1_444
O10 Cd1 C20 25.64(13) 1_444 1_444
C23 Cd1 C20 141.13(15) 1_454 1_444
O3 Cd1 C20 89.64(15) 1_455 1_444
O4 Cd1 C5 24.91(15) 1_455 1_455
O9 Cd1 C5 99.94(15) 1_444 1_455
O7 Cd1 C5 93.94(15) 1_454 1_455
O1 Cd1 C5 108.79(14) . 1_455
O2 Cd1 C5 163.19(14) . 1_455
O8 Cd1 C5 85.74(16) 1_454 1_455
O10 Cd1 C5 93.90(14) 1_444 1_455
C23 Cd1 C5 88.61(16) 1_454 1_455
O3 Cd1 C5 25.25(13) 1_455 1_455
C20 Cd1 C5 97.91(15) 1_444 1_455
C9 N1 C7 124.8(4) . .
C9 N1 H1A 117.6 . .
C7 N1 H1A 117.6 . .
C14 N2 C17 125.6(4) . .
C14 N2 H2A 117.2 . .
C17 N2 H2A 117.2 . .
C27 N4 C28 113.8(6) . .
C27 N4 H4A 108.8 . .
C28 N4 H4A 108.8 . .
C27 N4 H4B 108.8 . .
C28 N4 H4B 108.8 . .
H4A N4 H4B 107.7 . .
C29 N5 C30 124.2(10) . .
C29 N5 C31 119.3(9) . .
C30 N5 C31 116.4(9) . .
C1 O1 Cd1 93.0(3) . .
C1 O2 Cd1 90.1(3) . .
C5 O3 Cd1 79.8(3) . 1_655
C5 O4 Cd1 106.5(3) . 1_655
C23 O7 Cd1 98.3(3) . 1_656
C23 O8 Cd1 85.7(3) . 1_656
C20 O9 Cd1 103.9(3) . 1_666
C20 O10 Cd1 82.8(3) . 1_666
H1B O1W H1C 109.5 . .
H2B O2W H2C 109.5 . .
H3D O3W H3E 109.5 . .
C25 N3 C26 119.1(8) . .
C25 N3 H3B 107.5 . .
C26 N3 H3B 107.5 . .
C25 N3 H3C 107.5 . .
C26 N3 H3C 107.5 . .
H3B N3 H3C 107.0 . .
N5 C30 H30A 109.5 . .
N5 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
N5 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N3 C25 H25A 109.5 . .
N3 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
N3 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N3 C26 H26A 109.5 . .
N3 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
N3 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.255(5) .
C1 O1 1.258(6) .
C1 C2 1.504(6) .
C2 C8 1.394(6) .
C2 C3 1.397(7) .
C3 C4 1.390(6) .
C3 H3A 0.9300 .
C4 C6 1.384(7) .
C4 C5 1.516(7) .
C5 O3 1.240(7) .
C5 O4 1.257(6) .
C5 Cd1 2.862(5) 1_655
C6 C7 1.388(7) .
C6 H6 0.9300 .
C7 C8 1.380(6) .
C7 N1 1.427(6) .
C8 H8 0.9300 .
C9 O5 1.231(6) .
C9 N1 1.338(7) .
C9 C10 1.503(7) .
C10 C11 1.393(7) .
C10 C16 1.400(7) .
C11 C12 1.386(7) .
C11 H11 0.9300 .
C12 C13 1.380(8) .
C12 H12 0.9300 .
C13 C15 1.391(7) .
C13 C14 1.495(7) .
C14 O6 1.241(7) .
C14 N2 1.331(7) .
C15 C16 1.378(7) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C24 1.379(7) .
C17 C18 1.390(7) .
C17 N2 1.426(6) .
C18 C19 1.399(7) .
C18 H18 0.9300 .
C19 C21 1.381(7) .
C19 C20 1.520(7) .
C20 O10 1.242(6) .
C20 O9 1.261(6) .
C20 Cd1 2.847(5) 1_666
C21 C22 1.391(7) .
C21 H21 0.9300 .
C22 C24 1.396(7) .
C22 C23 1.516(7) .
C23 O8 1.225(6) .
C23 O7 1.256(6) .
C23 Cd1 2.779(5) 1_656
C24 H24 0.9300 .
C27 N4 1.463(8) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 N4 1.471(8) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 O11 1.260(11) .
C29 N5 1.282(12) .
C29 H29 0.9300 .
C31 N5 1.441(13) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
Cd1 O4 2.240(4) 1_455
Cd1 O9 2.268(3) 1_444
Cd1 O7 2.303(4) 1_454
Cd1 O1 2.367(3) .
Cd1 O2 2.432(3) .
Cd1 O8 2.589(4) 1_454
Cd1 O10 2.722(4) 1_444
Cd1 C23 2.779(5) 1_454
Cd1 O3 2.808(4) 1_455
Cd1 C20 2.847(5) 1_444
Cd1 C5 2.862(5) 1_455
N1 H1A 0.8600 .
N2 H2A 0.8600 .
N4 H4A 0.9000 .
N4 H4B 0.9000 .
N5 C30 1.405(11) .
O3 Cd1 2.808(4) 1_655
O4 Cd1 2.240(4) 1_655
O7 Cd1 2.303(4) 1_656
O8 Cd1 2.589(4) 1_656
O9 Cd1 2.268(3) 1_666
O10 Cd1 2.722(4) 1_666
O1W H1B 0.8501 .
O1W H1C 0.8499 .
O2W H2B 0.8501 .
O2W H2C 0.8500 .
O3W H3D 0.8501 .
O3W H3E 0.8499 .
N3 C25 1.458(10) .
N3 C26 1.563(14) .
N3 H3B 0.9000 .
N3 H3C 0.9000 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3C O9 0.90 1.88 2.771(7) 168.9 .
O3W H3E O2W 0.85 1.98 2.806 163.1 1_544
O3W H3D O2W 0.85 2.11 2.931(8) 163.0 2_766
O2W H2C O1W 0.85 1.89 2.727 170.3 .
O2W H2B O4 0.85 1.94 2.788(5) 179.0 1_566
O1W H1C O10 0.85 1.91 2.756(5) 170.9 .
O1W H1B O11 0.85 1.99 2.798(9) 158.7 .
N4 H4B O11 0.90 2.12 2.861(8) 139.6 1_455
N4 H4A O1 0.90 1.95 2.844(6) 171.5 1_556
N2 H2A O2 0.86 2.11 2.917(5) 155.8 2_655
N1 H1A O3W 0.86 2.09 2.911(6) 159.8 .
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_4
O2 C1 C2 C8 -176.6(4) . .
O1 C1 C2 C8 5.0(7) . .
O2 C1 C2 C3 3.1(7) . .
O1 C1 C2 C3 -175.3(4) . .
C8 C2 C3 C4 0.0(7) . .
C1 C2 C3 C4 -179.7(4) . .
C2 C3 C4 C6 -1.3(7) . .
C2 C3 C4 C5 177.5(4) . .
C6 C4 C5 O3 -171.2(5) . .
C3 C4 C5 O3 10.1(8) . .
C6 C4 C5 O4 8.7(7) . .
C3 C4 C5 O4 -170.1(5) . .
C6 C4 C5 Cd1 7.0(18) . 1_655
C3 C4 C5 Cd1 -171.7(12) . 1_655
C3 C4 C6 C7 0.7(7) . .
C5 C4 C6 C7 -178.0(5) . .
C4 C6 C7 C8 1.1(8) . .
C4 C6 C7 N1 177.7(5) . .
C6 C7 C8 C2 -2.4(7) . .
N1 C7 C8 C2 -178.9(4) . .
C3 C2 C8 C7 1.9(7) . .
C1 C2 C8 C7 -178.4(4) . .
O5 C9 C10 C11 -145.5(6) . .
N1 C9 C10 C11 34.9(8) . .
O5 C9 C10 C16 32.9(8) . .
N1 C9 C10 C16 -146.8(5) . .
C16 C10 C11 C12 -0.8(8) . .
C9 C10 C11 C12 177.5(5) . .
C10 C11 C12 C13 0.3(8) . .
C11 C12 C13 C15 0.6(8) . .
C11 C12 C13 C14 -175.3(5) . .
C12 C13 C14 O6 132.6(7) . .
C15 C13 C14 O6 -43.2(8) . .
C12 C13 C14 N2 -49.1(7) . .
C15 C13 C14 N2 135.1(6) . .
C12 C13 C15 C16 -0.9(8) . .
C14 C13 C15 C16 175.0(5) . .
C13 C15 C16 C10 0.4(8) . .
C11 C10 C16 C15 0.5(8) . .
C9 C10 C16 C15 -177.9(5) . .
C24 C17 C18 C19 -1.8(8) . .
N2 C17 C18 C19 179.7(5) . .
C17 C18 C19 C21 1.7(8) . .
C17 C18 C19 C20 -179.8(5) . .
C21 C19 C20 O10 -4.7(8) . .
C18 C19 C20 O10 176.9(5) . .
C21 C19 C20 O9 173.0(5) . .
C18 C19 C20 O9 -5.5(7) . .
C21 C19 C20 Cd1 160.0(14) . 1_666
C18 C19 C20 Cd1 -18.5(19) . 1_666
C18 C19 C21 C22 -0.8(8) . .
C20 C19 C21 C22 -179.3(5) . .
C19 C21 C22 C24 0.0(8) . .
C19 C21 C22 C23 -178.2(5) . .
C21 C22 C23 O8 -1.9(8) . .
C24 C22 C23 O8 179.9(5) . .
C21 C22 C23 O7 177.2(5) . .
C24 C22 C23 O7 -1.0(8) . .
C21 C22 C23 Cd1 143(2) . 1_656
C24 C22 C23 Cd1 -35(3) . 1_656
C18 C17 C24 C22 1.0(8) . .
N2 C17 C24 C22 179.6(5) . .
C21 C22 C24 C17 -0.1(8) . .
C23 C22 C24 C17 178.1(5) . .
O5 C9 N1 C7 -3.7(9) . .
C10 C9 N1 C7 175.9(5) . .
C8 C7 N1 C9 -34.7(8) . .
C6 C7 N1 C9 148.8(5) . .
O6 C14 N2 C17 -2.4(10) . .
C13 C14 N2 C17 179.4(5) . .
C24 C17 N2 C14 143.7(6) . .
C18 C17 N2 C14 -37.8(8) . .
O11 C29 N5 C30 177.2(8) . .
O11 C29 N5 C31 -0.2(14) . .
O2 C1 O1 Cd1 -3.3(5) . .
C2 C1 O1 Cd1 175.1(4) . .
O4 Cd1 O1 C1 176.2(3) 1_455 .
O9 Cd1 O1 C1 56.2(3) 1_444 .
O7 Cd1 O1 C1 -71.3(3) 1_454 .
O2 Cd1 O1 C1 1.7(3) . .
O8 Cd1 O1 C1 -98.9(3) 1_454 .
O10 Cd1 O1 C1 85.7(3) 1_444 .
C23 Cd1 O1 C1 -87.7(3) 1_454 .
O3 Cd1 O1 C1 -177.1(3) 1_455 .
C20 Cd1 O1 C1 72.9(3) 1_444 .
C5 Cd1 O1 C1 179.1(3) 1_455 .
O1 C1 O2 Cd1 3.2(5) . .
C2 C1 O2 Cd1 -175.2(4) . .
O4 Cd1 O2 C1 -10.0(4) 1_455 .
O9 Cd1 O2 C1 -144.1(3) 1_444 .
O7 Cd1 O2 C1 126.6(3) 1_454 .
O1 Cd1 O2 C1 -1.7(3) . .
O8 Cd1 O2 C1 74.0(3) 1_454 .
O10 Cd1 O2 C1 -93.5(3) 1_444 .
C23 Cd1 O2 C1 99.8(3) 1_454 .
O3 Cd1 O2 C1 172.4(8) 1_455 .
C20 Cd1 O2 C1 -119.0(3) 1_444 .
C5 Cd1 O2 C1 -10.4(6) 1_455 .
O4 C5 O3 Cd1 -0.3(5) . 1_655
C4 C5 O3 Cd1 179.6(5) . 1_655
O3 C5 O4 Cd1 0.4(7) . 1_655
C4 C5 O4 Cd1 -179.5(4) . 1_655
O8 C23 O7 Cd1 5.3(6) . 1_656
C22 C23 O7 Cd1 -173.7(4) . 1_656
O7 C23 O8 Cd1 -4.7(6) . 1_656
C22 C23 O8 Cd1 174.4(5) . 1_656
O10 C20 O9 Cd1 1.1(6) . 1_666
C19 C20 O9 Cd1 -176.5(4) . 1_666
O9 C20 O10 Cd1 -0.9(5) . 1_666
C19 C20 O10 Cd1 176.6(5) . 1_666
