#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/17/7221765.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_7221765
loop_
_publ_author_name
'Wang, Fengqin'
'Wang, Chengmiao'
'Yu, Zongchao'
'He, Qingguo'
'Li, Xiuyu'
'Shang, Chonglong'
'Zhao, Yongnan'
_publ_section_title
;
 Two Luminescent Metal-Organic Frameworks with Multifunctional Properties
 for Nitroaromatic Compounds Sensing and Photocatalysis
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA11308C
_journal_year                    2015
_chemical_formula_sum            'C31 H41 Cd N5 O14'
_chemical_formula_weight         820.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc12xsxp
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-06-27 deposited with the CCDC.
2015-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                102.34(3)
_cell_angle_beta                 99.19(3)
_cell_angle_gamma                93.95(3)
_cell_formula_units_Z            2
_cell_length_a                   10.184(2)
_cell_length_b                   10.348(2)
_cell_length_c                   18.091(4)
_cell_measurement_reflns_used    6666
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.6205
_cell_measurement_theta_min      2.0964
_cell_volume                     1828.0(7)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_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 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19313
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_T_max  0.9240
_exptl_absorpt_correction_T_min  0.8778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.989
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         9381
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0696P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1123
_reflns_number_gt                7627
_reflns_number_total             9381
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra11308c2.cif
_cod_data_source_block           r131120e1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        1828.0(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7221765
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
Cd1 Cd 1.547258(16) 0.546827(18) 0.815568(10) 0.02799(7) Uani 1 1 d .
O1 O 1.31209(18) 0.5652(2) 0.81962(10) 0.0354(4) Uani 1 1 d .
O2 O 1.37106(17) 0.4816(2) 0.70866(11) 0.0376(4) Uani 1 1 d .
O3 O 0.8237(2) 0.5388(3) 0.83483(14) 0.0689(8) Uani 1 1 d .
O4 O 0.6769(2) 0.4956(2) 0.72659(13) 0.0499(6) Uani 1 1 d .
O5 O 1.1100(2) 0.2240(3) 0.49828(13) 0.0652(8) Uani 1 1 d .
O6 O 0.8884(3) 0.0139(3) 0.10837(14) 0.0759(9) Uani 1 1 d .
O7 O 0.6070(2) -0.25757(19) -0.09692(12) 0.0414(5) Uani 1 1 d .
O8 O 0.5477(2) -0.2003(2) -0.20645(12) 0.0521(6) Uani 1 1 d .
O9 O 0.5215(3) 0.2927(3) -0.19613(13) 0.0613(7) Uani 1 1 d .
O10 O 0.5945(2) 0.4367(2) -0.08746(13) 0.0491(5) Uani 1 1 d .
N1 N 0.9380(2) 0.3480(3) 0.51504(12) 0.0365(5) Uani 1 1 d D
H1 H 0.8574(17) 0.367(3) 0.4951(17) 0.044 Uiso 1 1 d D
N2 N 0.7397(3) 0.1681(2) 0.10732(12) 0.0382(5) Uani 1 1 d D
H2 H 0.728(3) 0.2519(14) 0.1281(17) 0.046 Uiso 1 1 d D
C1 C 1.2832(2) 0.5121(2) 0.74889(14) 0.0280(5) Uani 1 1 d .
C2 C 1.1387(2) 0.4818(3) 0.71052(14) 0.0271(5) Uani 1 1 d .
C3 C 1.1069(2) 0.4299(3) 0.63174(14) 0.0294(5) Uani 1 1 d .
H3 H 1.1748 0.4157 0.6031 0.035 Uiso 1 1 calc R
C4 C 0.9741(2) 0.3989(3) 0.59552(14) 0.0299(5) Uani 1 1 d .
C5 C 0.8735(2) 0.4226(3) 0.63895(15) 0.0328(6) Uani 1 1 d .
H5 H 0.7844 0.4022 0.6150 0.039 Uiso 1 1 calc R
C6 C 0.9044(2) 0.4764(3) 0.71756(15) 0.0311(5) Uani 1 1 d .
C7 C 1.0378(2) 0.5042(3) 0.75386(15) 0.0305(5) Uani 1 1 d .
H7 H 1.0594 0.5376 0.8068 0.037 Uiso 1 1 calc R
C8 C 0.7953(3) 0.5061(3) 0.76369(18) 0.0388(6) Uani 1 1 d .
C9 C 1.0080(3) 0.2670(3) 0.47180(15) 0.0392(6) Uani 1 1 d .
C10 C 0.9573(3) 0.2327(3) 0.38652(15) 0.0360(6) Uani 1 1 d .
C11 C 0.8213(3) 0.2156(3) 0.35480(16) 0.0392(6) Uani 1 1 d .
H11 H 0.7576 0.2289 0.3865 0.047 Uiso 1 1 calc R
C12 C 0.7817(3) 0.1783(3) 0.27470(16) 0.0388(6) Uani 1 1 d .
H12 H 0.6913 0.1677 0.2532 0.047 Uiso 1 1 calc R
C13 C 0.8753(3) 0.1572(3) 0.22764(15) 0.0366(6) Uani 1 1 d .
C14 C 1.0116(3) 0.1762(3) 0.25981(17) 0.0416(7) Uani 1 1 d .
H14 H 1.0752 0.1642 0.2280 0.050 Uiso 1 1 calc R
C15 C 1.0515(3) 0.2125(3) 0.33808(17) 0.0409(7) Uani 1 1 d .
H15 H 1.1422 0.2238 0.3591 0.049 Uiso 1 1 calc R
C16 C 0.8352(3) 0.1072(3) 0.14253(16) 0.0426(7) Uani 1 1 d .
C17 C 0.6870(3) 0.1352(3) 0.02761(14) 0.0324(5) Uani 1 1 d .
C18 C 0.6538(3) 0.2372(3) -0.00875(15) 0.0334(6) Uani 1 1 d .
H18 H 0.6671 0.3250 0.0192 0.040 Uiso 1 1 calc R
C19 C 0.6006(3) 0.2075(3) -0.08714(15) 0.0332(6) Uani 1 1 d .
C20 C 0.5797(3) 0.0755(3) -0.12901(15) 0.0338(6) Uani 1 1 d .
H20 H 0.5446 0.0558 -0.1813 0.041 Uiso 1 1 calc R
C21 C 0.6116(3) -0.0268(3) -0.09240(15) 0.0317(5) Uani 1 1 d .
C22 C 0.6642(3) 0.0040(3) -0.01383(15) 0.0339(6) Uani 1 1 d .
H22 H 0.6841 -0.0641 0.0110 0.041 Uiso 1 1 calc R
C23 C 0.5878(3) -0.1704(3) -0.13535(16) 0.0339(6) Uani 1 1 d .
C24 C 0.5691(3) 0.3192(3) -0.12689(17) 0.0378(6) Uani 1 1 d .
O11 O 0.3250(4) 0.9137(5) 0.3657(3) 0.1366(18) Uani 1 1 d .
N3 N 0.1125(4) 0.8784(4) 0.3042(3) 0.0852(13) Uani 1 1 d .
C25 C 0.2009(6) 0.9104(6) 0.3658(5) 0.114(2) Uani 1 1 d .
H25 H 0.1722 0.9323 0.4128 0.136 Uiso 1 1 calc R
C26 C -0.0271(5) 0.8671(6) 0.3026(5) 0.137(3) Uani 1 1 d .
H26A H -0.0671 0.7835 0.2698 0.206 Uiso 1 1 calc R
H26B H -0.0648 0.9385 0.2833 0.206 Uiso 1 1 calc R
H26C H -0.0443 0.8716 0.3537 0.206 Uiso 1 1 calc R
C27 C 0.1545(9) 0.8445(7) 0.2317(5) 0.150(3) Uani 1 1 d .
H27A H 0.1458 0.9172 0.2067 0.225 Uiso 1 1 calc R
H27B H 0.0997 0.7669 0.2002 0.225 Uiso 1 1 calc R
H27C H 0.2463 0.8264 0.2393 0.225 Uiso 1 1 calc R
N4 N 0.8093(4) 0.6537(4) -0.0061(2) 0.0838(12) Uani 1 1 d D
H4A H 0.7459 0.6798 -0.0388 0.101 Uiso 1 1 calc R
H4B H 0.8185 0.5684 -0.0267 0.101 Uiso 1 1 calc R
C28 C 0.7585(7) 0.6572(7) 0.0658(3) 0.119(2) Uani 1 1 d .
H28A H 0.8139 0.6109 0.0972 0.178 Uiso 1 1 calc R
H28B H 0.6684 0.6151 0.0543 0.178 Uiso 1 1 calc R
H28C H 0.7602 0.7480 0.0930 0.178 Uiso 1 1 calc R
C29 C 0.9412(7) 0.7365(9) -0.0029(5) 0.188(4) Uani 1 1 d DU
H29A H 0.9234 0.8236 -0.0096 0.282 Uiso 1 1 calc R
H29B H 0.9853 0.6939 -0.0432 0.282 Uiso 1 1 calc R
H29C H 0.9975 0.7441 0.0460 0.282 Uiso 1 1 calc R
N5 N 0.4501(3) 0.2365(3) 0.63318(17) 0.0578(7) Uani 1 1 d .
H5A H 0.4345 0.3163 0.6598 0.069 Uiso 1 1 calc R
H5B H 0.5298 0.2179 0.6555 0.069 Uiso 1 1 calc R
C30 C 0.4578(5) 0.2458(5) 0.5550(2) 0.0783(13) Uani 1 1 d .
H30A H 0.4932 0.1684 0.5293 0.117 Uiso 1 1 calc R
H30B H 0.5153 0.3239 0.5560 0.117 Uiso 1 1 calc R
H30C H 0.3700 0.2512 0.5279 0.117 Uiso 1 1 calc R
C31 C 0.3469(4) 0.1364(5) 0.6387(3) 0.0776(12) Uani 1 1 d .
H31A H 0.2605 0.1600 0.6197 0.116 Uiso 1 1 calc R
H31B H 0.3520 0.1314 0.6915 0.116 Uiso 1 1 calc R
H31C H 0.3602 0.0515 0.6086 0.116 Uiso 1 1 calc R
O12 O 0.5328(4) 0.8574(4) 0.6513(2) 0.1010(11) Uani 1 1 d D
H12A H 0.580(5) 0.929(3) 0.650(3) 0.121 Uiso 1 1 d D
H12B H 0.550(5) 0.833(5) 0.6942(17) 0.121 Uiso 1 1 d D
O13 O 0.5890(3) 0.6032(4) 0.60154(16) 0.0791(9) Uani 1 1 d D
H13A H 0.631(4) 0.569(4) 0.6376(17) 0.095 Uiso 1 1 d D
H13B H 0.560(5) 0.678(3) 0.620(2) 0.095 Uiso 1 1 d D
O14 O 0.6879(3) 0.4573(4) 0.47656(16) 0.0706(8) Uani 1 1 d D
H14A H 0.611(2) 0.427(4) 0.4496(19) 0.085 Uiso 1 1 d D
H14B H 0.690(4) 0.520(3) 0.5160(17) 0.085 Uiso 1 1 d D
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_
_citation_id
_citation_doi
_citation_year
1 10.1002/ejic.201402770 2014
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
O4 Cd1 O7 116.70(9) 1_655 1_666
O4 Cd1 O10 111.71(8) 1_655 1_656
O7 Cd1 O10 89.12(8) 1_666 1_656
O4 Cd1 O2 83.58(8) 1_655 .
O7 Cd1 O2 131.35(7) 1_666 .
O10 Cd1 O2 125.81(8) 1_656 .
O4 Cd1 O1 138.00(7) 1_655 .
O7 Cd1 O1 91.34(8) 1_666 .
O10 Cd1 O1 98.49(8) 1_656 .
O2 Cd1 O1 54.74(6) . .
O4 Cd1 O9 83.40(9) 1_655 1_656
O7 Cd1 O9 141.87(7) 1_666 1_656
O10 Cd1 O9 52.76(8) 1_656 1_656
O2 Cd1 O9 80.03(8) . 1_656
O1 Cd1 O9 93.16(9) . 1_656
O4 Cd1 C1 110.87(8) 1_655 .
O7 Cd1 C1 113.26(8) 1_666 .
O10 Cd1 C1 113.63(9) 1_656 .
O2 Cd1 C1 27.35(7) . .
O1 Cd1 C1 27.42(7) . .
O9 Cd1 C1 85.32(9) 1_656 .
C1 O1 Cd1 89.90(15) . .
C1 O2 Cd1 92.91(15) . .
C8 O4 Cd1 105.72(19) . 1_455
C23 O7 Cd1 104.38(17) . 1_444
C24 O9 Cd1 85.8(2) . 1_454
C24 O10 Cd1 98.76(18) . 1_454
C9 N1 C4 125.1(2) . .
C9 N1 H1 121(2) . .
C4 N1 H1 114(2) . .
C16 N2 C17 125.2(2) . .
C16 N2 H2 120(2) . .
C17 N2 H2 111(2) . .
O2 C1 O1 122.3(2) . .
O2 C1 C2 118.2(2) . .
O1 C1 C2 119.5(2) . .
O2 C1 Cd1 59.74(13) . .
O1 C1 Cd1 62.67(13) . .
C2 C1 Cd1 175.61(18) . .
C3 C2 C7 120.3(2) . .
C3 C2 C1 119.5(2) . .
C7 C2 C1 120.2(2) . .
C2 C3 C4 120.3(2) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C3 C4 C5 119.2(2) . .
C3 C4 N1 121.8(2) . .
C5 C4 N1 119.0(2) . .
C6 C5 C4 120.9(2) . .
C6 C5 H5 119.6 . .
C4 C5 H5 119.6 . .
C5 C6 C7 119.6(2) . .
C5 C6 C8 120.6(2) . .
C7 C6 C8 119.8(2) . .
C2 C7 C6 119.6(2) . .
C2 C7 H7 120.2 . .
C6 C7 H7 120.2 . .
O3 C8 O4 123.2(3) . .
O3 C8 C6 119.7(3) . .
O4 C8 C6 117.1(3) . .
O5 C9 N1 123.5(3) . .
O5 C9 C10 120.1(3) . .
N1 C9 C10 116.5(2) . .
C11 C10 C15 119.6(3) . .
C11 C10 C9 122.7(3) . .
C15 C10 C9 117.7(2) . .
C10 C11 C12 119.3(3) . .
C10 C11 H11 120.4 . .
C12 C11 H11 120.4 . .
C13 C12 C11 120.6(3) . .
C13 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
C12 C13 C14 119.8(3) . .
C12 C13 C16 121.5(3) . .
C14 C13 C16 118.6(3) . .
C15 C14 C13 120.1(3) . .
C15 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
C14 C15 C10 120.6(3) . .
C14 C15 H15 119.7 . .
C10 C15 H15 119.7 . .
O6 C16 N2 123.5(3) . .
O6 C16 C13 120.1(3) . .
N2 C16 C13 116.3(2) . .
C22 C17 C18 119.9(2) . .
C22 C17 N2 121.4(2) . .
C18 C17 N2 118.7(2) . .
C17 C18 C19 119.9(2) . .
C17 C18 H18 120.1 . .
C19 C18 H18 120.1 . .
C18 C19 C20 120.1(2) . .
C18 C19 C24 119.6(2) . .
C20 C19 C24 120.3(2) . .
C21 C20 C19 120.0(2) . .
C21 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
C20 C21 C22 119.4(2) . .
C20 C21 C23 121.5(2) . .
C22 C21 C23 119.1(2) . .
C17 C22 C21 120.6(2) . .
C17 C22 H22 119.7 . .
C21 C22 H22 119.7 . .
O8 C23 O7 121.9(3) . .
O8 C23 C21 120.4(3) . .
O7 C23 C21 117.7(2) . .
O9 C24 O10 122.5(3) . .
O9 C24 C19 119.5(3) . .
O10 C24 C19 118.0(3) . .
C25 N3 C26 124.4(6) . .
C25 N3 C27 119.2(6) . .
C26 N3 C27 116.3(6) . .
O11 C25 N3 123.2(7) . .
O11 C25 H25 118.4 . .
N3 C25 H25 118.4 . .
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 . .
N3 C27 H27A 109.5 . .
N3 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
N3 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C28 N4 C29 118.6(5) . .
C28 N4 H4A 107.7 . .
C29 N4 H4A 107.7 . .
C28 N4 H4B 107.7 . .
C29 N4 H4B 107.7 . .
H4A N4 H4B 107.1 . .
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 . .
N4 C29 H29A 109.5 . .
N4 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
N4 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C30 N5 C31 114.2(4) . .
C30 N5 H5A 108.7 . .
C31 N5 H5A 108.7 . .
C30 N5 H5B 108.7 . .
C31 N5 H5B 108.7 . .
H5A N5 H5B 107.6 . .
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 . .
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 . .
H12A O12 H12B 114.4(19) . .
H13A O13 H13B 112.1(17) . .
H14A O14 H14B 116.9(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O4 2.242(2) 1_655
Cd1 O7 2.264(2) 1_666
Cd1 O10 2.295(2) 1_656
Cd1 O2 2.363(2) .
Cd1 O1 2.4270(19) .
Cd1 O9 2.584(3) 1_656
Cd1 C1 2.732(2) .
O1 C1 1.258(3) .
O2 C1 1.257(3) .
O3 C8 1.239(4) .
O4 C8 1.268(4) .
O4 Cd1 2.242(2) 1_455
O5 C9 1.226(3) .
O6 C16 1.238(4) .
O7 C23 1.259(3) .
O7 Cd1 2.264(2) 1_444
O8 C23 1.250(3) .
O9 C24 1.233(4) .
O9 Cd1 2.584(3) 1_454
O10 C24 1.258(4) .
O10 Cd1 2.295(2) 1_454
N1 C9 1.343(4) .
N1 C4 1.417(3) .
N1 H1 0.892(10) .
N2 C16 1.344(4) .
N2 C17 1.415(3) .
N2 H2 0.892(10) .
C1 C2 1.504(3) .
C2 C3 1.388(3) .
C2 C7 1.391(4) .
C3 C4 1.389(3) .
C3 H3 0.9300 .
C4 C5 1.391(4) .
C5 C6 1.388(4) .
C5 H5 0.9300 .
C6 C7 1.393(3) .
C6 C8 1.503(4) .
C7 H7 0.9300 .
C9 C10 1.503(4) .
C10 C11 1.396(4) .
C10 C15 1.396(4) .
C11 C12 1.401(4) .
C11 H11 0.9300 .
C12 C13 1.374(4) .
C12 H12 0.9300 .
C13 C14 1.400(4) .
C13 C16 1.495(4) .
C14 C15 1.371(4) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C17 C22 1.387(4) .
C17 C18 1.391(4) .
C18 C19 1.394(4) .
C18 H18 0.9300 .
C19 C20 1.397(4) .
C19 C24 1.513(4) .
C20 C21 1.393(4) .
C20 H20 0.9300 .
C21 C22 1.396(4) .
C21 C23 1.506(4) .
C22 H22 0.9300 .
O11 C25 1.263(7) .
N3 C25 1.281(8) .
N3 C26 1.414(6) .
N3 C27 1.425(8) .
C25 H25 0.9300 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
N4 C28 1.468(6) .
N4 C29 1.529(7) .
N4 H4A 0.9000 .
N4 H4B 0.9000 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
N5 C30 1.452(5) .
N5 C31 1.455(5) .
N5 H5A 0.9000 .
N5 H5B 0.9000 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
O12 H12A 0.863(10) .
O12 H12B 0.861(10) .
O13 H13A 0.875(10) .
O13 H13B 0.869(10) .
O14 H14A 0.854(10) .
O14 H14B 0.850(10) .
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
N5 H5B O11 0.90 2.10 2.855(5) 140.5 2_666
O14 H14A O13 0.854(10) 2.070(15) 2.906(4) 166(4) 2_666
N2 H2 O1 0.892(10) 2.027(11) 2.916(3) 174(3) 2_766
N4 H4A O7 0.90 1.86 2.759(4) 173.6 1_565
N4 H4B O3 0.90 2.47 2.901(5) 110.0 1_554
N5 H5A O2 0.90 1.95 2.846(4) 170.8 1_455
O12 H12A O11 0.863(10) 1.931(12) 2.790(6) 173(5) 2_676
O12 H12B O8 0.861(10) 1.904(17) 2.747(4) 166(6) 1_566
O13 H13A O4 0.875(10) 1.928(16) 2.780(4) 164(4) .
O13 H13B O12 0.869(10) 1.874(16) 2.724(5) 165(5) .
N4 H4B O10 0.90 2.53 2.979(5) 111.5 .
N1 H1 O14 0.892(10) 2.037(14) 2.901(3) 163(3) .
O14 H14B O13 0.850(10) 2.07(3) 2.808(4) 146(4) .
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
O4 Cd1 O1 C1 10.1(2) 1_655
O7 Cd1 O1 C1 144.37(16) 1_666
O10 Cd1 O1 C1 -126.31(16) 1_656
O2 Cd1 O1 C1 1.93(15) .
O9 Cd1 O1 C1 -73.51(16) 1_656
O4 Cd1 O2 C1 -176.42(17) 1_655
O7 Cd1 O2 C1 -56.20(19) 1_666
O10 Cd1 O2 C1 71.39(18) 1_656
O1 Cd1 O2 C1 -1.93(15) .
O9 Cd1 O2 C1 99.19(17) 1_656
Cd1 O2 C1 O1 3.6(3) .
Cd1 O2 C1 C2 -175.6(2) .
Cd1 O1 C1 O2 -3.5(3) .
Cd1 O1 C1 C2 175.7(2) .
O4 Cd1 C1 O2 3.81(18) 1_655
O7 Cd1 C1 O2 137.24(16) 1_666
O10 Cd1 C1 O2 -122.98(16) 1_656
O1 Cd1 C1 O2 176.6(3) .
O9 Cd1 C1 O2 -77.29(17) 1_656
O4 Cd1 C1 O1 -172.76(15) 1_655
O7 Cd1 C1 O1 -39.34(17) 1_666
O10 Cd1 C1 O1 60.45(17) 1_656
O2 Cd1 C1 O1 -176.6(3) .
O9 Cd1 C1 O1 106.14(16) 1_656
O4 Cd1 C1 C2 67(2) 1_655
O7 Cd1 C1 C2 -160(2) 1_666
O10 Cd1 C1 C2 -60(2) 1_656
O2 Cd1 C1 C2 63(2) .
O1 Cd1 C1 C2 -120(2) .
O9 Cd1 C1 C2 -14(2) 1_656
O2 C1 C2 C3 -4.3(4) .
O1 C1 C2 C3 176.5(2) .
Cd1 C1 C2 C3 -65(2) .
O2 C1 C2 C7 175.0(2) .
O1 C1 C2 C7 -4.2(4) .
Cd1 C1 C2 C7 114(2) .
C7 C2 C3 C4 -0.5(4) .
C1 C2 C3 C4 178.8(2) .
C2 C3 C4 C5 1.1(4) .
C2 C3 C4 N1 178.8(2) .
C9 N1 C4 C3 34.0(4) .
C9 N1 C4 C5 -148.3(3) .
C3 C4 C5 C6 -0.1(4) .
N1 C4 C5 C6 -177.9(3) .
C4 C5 C6 C7 -1.5(4) .
C4 C5 C6 C8 177.9(3) .
C3 C2 C7 C6 -1.1(4) .
C1 C2 C7 C6 179.6(2) .
C5 C6 C7 C2 2.0(4) .
C8 C6 C7 C2 -177.4(2) .
Cd1 O4 C8 O3 -0.1(4) 1_455
Cd1 O4 C8 C6 179.8(2) 1_455
C5 C6 C8 O3 171.4(3) .
C7 C6 C8 O3 -9.2(4) .
C5 C6 C8 O4 -8.5(4) .
C7 C6 C8 O4 170.9(3) .
C4 N1 C9 O5 2.7(5) .
C4 N1 C9 C10 -175.6(3) .
O5 C9 C10 C11 146.3(3) .
N1 C9 C10 C11 -35.3(5) .
O5 C9 C10 C15 -31.1(5) .
N1 C9 C10 C15 147.2(3) .
C15 C10 C11 C12 0.0(5) .
C9 C10 C11 C12 -177.4(3) .
C10 C11 C12 C13 0.7(5) .
C11 C12 C13 C14 -1.5(5) .
C11 C12 C13 C16 175.2(3) .
C12 C13 C14 C15 1.6(5) .
C16 C13 C14 C15 -175.2(3) .
C13 C14 C15 C10 -0.8(5) .
C11 C10 C15 C14 0.0(5) .
C9 C10 C15 C14 177.6(3) .
C17 N2 C16 O6 0.0(6) .
C17 N2 C16 C13 -179.4(3) .
C12 C13 C16 O6 -132.1(4) .
C14 C13 C16 O6 44.6(5) .
C12 C13 C16 N2 47.3(4) .
C14 C13 C16 N2 -136.0(3) .
C16 N2 C17 C22 38.6(5) .
C16 N2 C17 C18 -143.4(3) .
C22 C17 C18 C19 -1.5(4) .
N2 C17 C18 C19 -179.5(3) .
C17 C18 C19 C20 0.5(4) .
C17 C18 C19 C24 -178.0(3) .
C18 C19 C20 C21 0.3(4) .
C24 C19 C20 C21 178.7(2) .
C19 C20 C21 C22 0.1(4) .
C19 C20 C21 C23 178.7(2) .
C18 C17 C22 C21 1.8(4) .
N2 C17 C22 C21 179.8(3) .
C20 C21 C22 C17 -1.1(4) .
C23 C21 C22 C17 -179.8(3) .
Cd1 O7 C23 O8 -1.8(3) 1_444
Cd1 O7 C23 C21 176.80(19) 1_444
C20 C21 C23 O8 5.3(4) .
C22 C21 C23 O8 -176.1(3) .
C20 C21 C23 O7 -173.3(2) .
C22 C21 C23 O7 5.3(4) .
Cd1 O9 C24 O10 4.8(3) 1_454
Cd1 O9 C24 C19 -174.3(2) 1_454
Cd1 O10 C24 O9 -5.5(4) 1_454
Cd1 O10 C24 C19 173.6(2) 1_454
C18 C19 C24 O9 -179.7(3) .
C20 C19 C24 O9 1.9(4) .
C18 C19 C24 O10 1.2(4) .
C20 C19 C24 O10 -177.2(3) .
C26 N3 C25 O11 176.5(5) .
C27 N3 C25 O11 0.1(9) .
