#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/20/7222046.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_7222046
loop_
_publ_author_name
'Gu, Jinzhong'
'Cui, Yanhui'
'Wu, Jiang'
'Kirillov, Alexander M.'
_publ_section_title
;
 A series of mixed-ligand 2D and 3D coordination polymers assembled from a
 novel multifunctional pyridine-tricarboxylate building block:
 hydrothermal syntheses, structural and topological diversity, and
 magnetic and luminescent properties
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA13582F
_journal_year                    2015
_chemical_formula_sum            'C38 H27 Cd2 N5 O9'
_chemical_formula_weight         922.45
_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_creation_method           SHELXL-97
_audit_update_record
;
2015-07-24 deposited with the CCDC.
2015-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                98.040(4)
_cell_angle_beta                 111.284(4)
_cell_angle_gamma                96.639(4)
_cell_formula_units_Z            2
_cell_length_a                   12.0855(6)
_cell_length_b                   12.1636(6)
_cell_length_c                   13.5127(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1802.68(16)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11532
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    1.243
_exptl_absorpt_correction_T_max  0.7546
_exptl_absorpt_correction_T_min  0.7222
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6374
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0333
_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)+(0.0276P)²+0.6648P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0873
_reflns_number_gt                5247
_reflns_number_total             6374
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra13582f2.cif
_cod_data_source_block           gu_211_5cd
_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.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        1802.69(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7222046
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 0.09875(3) 0.88546(2) 0.22988(2) 0.03174(10) Uani 1 1 d .
Cd2 Cd 0.14670(2) 1.07098(2) 0.04851(2) 0.02822(9) Uani 1 1 d .
O1 O 0.1671(3) 0.7665(2) 0.3653(2) 0.0443(7) Uani 1 1 d .
O2 O 0.1608(3) 0.7124(2) 0.2007(2) 0.0459(8) Uani 1 1 d .
O3 O 0.1330(3) 0.1878(2) 0.1893(2) 0.0400(7) Uani 1 1 d .
O4 O -0.0028(3) 0.2853(2) 0.1014(2) 0.0533(9) Uani 1 1 d .
O5 O 0.6801(2) 0.9525(2) 0.8116(2) 0.0416(7) Uani 1 1 d .
O6 O 0.7276(3) 0.9931(2) 0.6739(2) 0.0480(8) Uani 1 1 d .
O7 O 0.0407(2) 0.90979(19) 0.06176(18) 0.0278(6) Uani 1 1 d .
H1 H 0.0297 0.8521 0.0136 0.033 Uiso 1 1 d R
O8 O 0.8154(4) 0.4065(3) 0.9921(3) 0.0846(12) Uani 1 1 d .
H1W H 0.8221 0.3722 0.9359 0.101 Uiso 1 1 d R
H2W H 0.8695 0.3708 1.0250 0.101 Uiso 1 1 d R
O9 O 0.174(4) 0.575(4) 0.625(4) 1.32(5) Uani 1 1 d U
H3W H 0.2170 0.5713 0.5875 1.579 Uiso 1 1 d R
H4W H 0.1205 0.6145 0.6315 1.579 Uiso 1 1 d R
N1 N 0.4257(3) 0.6747(3) 0.5992(3) 0.0471(10) Uani 1 1 d .
N2 N -0.0879(3) 0.7770(3) 0.2181(3) 0.0412(9) Uani 1 1 d .
N3 N 0.0033(3) 0.9983(3) 0.3178(2) 0.0371(8) Uani 1 1 d .
N4 N 0.2839(3) 1.2268(3) 0.0367(3) 0.0403(9) Uani 1 1 d .
N5 N 0.2401(3) 1.0048(3) -0.0664(3) 0.0380(8) Uani 1 1 d .
C1 C 0.1783(4) 0.6961(3) 0.2948(3) 0.0342(10) Uani 1 1 d .
C2 C 0.2087(4) 0.5831(3) 0.3199(3) 0.0328(9) Uani 1 1 d .
C3 C 0.1368(4) 0.4864(3) 0.2463(3) 0.0339(9) Uani 1 1 d .
H3 H 0.0751 0.4931 0.1830 0.041 Uiso 1 1 calc R
C4 C 0.1563(4) 0.3793(3) 0.2665(3) 0.0321(9) Uani 1 1 d .
C5 C 0.0877(4) 0.2758(3) 0.1785(3) 0.0352(9) Uani 1 1 d .
C6 C 0.2471(4) 0.3708(3) 0.3624(3) 0.0396(10) Uani 1 1 d .
H6 H 0.2615 0.3001 0.3768 0.048 Uiso 1 1 calc R
C7 C 0.3164(4) 0.4671(3) 0.4367(3) 0.0407(11) Uani 1 1 d .
H7 H 0.3747 0.4598 0.5019 0.049 Uiso 1 1 calc R
C8 C 0.3010(3) 0.5744(3) 0.4164(3) 0.0335(9) Uani 1 1 d .
C9 C 0.3887(4) 0.6742(3) 0.4920(3) 0.0361(10) Uani 1 1 d .
C10 C 0.4355(4) 0.7591(3) 0.4534(3) 0.0396(10) Uani 1 1 d .
H10 H 0.4085 0.7571 0.3792 0.048 Uiso 1 1 calc R
C11 C 0.5218(4) 0.8464(4) 0.5241(3) 0.0415(10) Uani 1 1 d .
H11 H 0.5531 0.9040 0.4979 0.050 Uiso 1 1 calc R
C12 C 0.5629(3) 0.8495(3) 0.6345(3) 0.0343(9) Uani 1 1 d .
C13 C 0.6652(3) 0.9395(3) 0.7140(3) 0.0350(10) Uani 1 1 d .
C14 C 0.5116(4) 0.7620(3) 0.6679(3) 0.0429(11) Uani 1 1 d .
H14 H 0.5376 0.7630 0.7418 0.051 Uiso 1 1 calc R
C15 C -0.1268(4) 0.6688(4) 0.1748(4) 0.0559(13) Uani 1 1 d .
H15 H -0.0912 0.6338 0.1313 0.067 Uiso 1 1 calc R
C16 C -0.2200(5) 0.6045(5) 0.1920(5) 0.0750(17) Uani 1 1 d .
H16 H -0.2434 0.5276 0.1631 0.090 Uiso 1 1 calc R
C17 C -0.2748(5) 0.6557(5) 0.2505(5) 0.0780(18) Uani 1 1 d .
H17 H -0.3391 0.6147 0.2597 0.094 Uiso 1 1 calc R
C18 C -0.2365(5) 0.7701(5) 0.2980(4) 0.0602(14) Uani 1 1 d .
C19 C -0.1398(4) 0.8280(4) 0.2806(3) 0.0435(11) Uani 1 1 d .
C20 C -0.2903(5) 0.8310(6) 0.3624(4) 0.0760(18) Uani 1 1 d .
H20 H -0.3551 0.7934 0.3733 0.091 Uiso 1 1 calc R
C21 C -0.2490(5) 0.9406(6) 0.4068(4) 0.0748(17) Uani 1 1 d .
H21 H -0.2857 0.9774 0.4481 0.090 Uiso 1 1 calc R
C22 C -0.1497(5) 1.0026(5) 0.3924(4) 0.0536(13) Uani 1 1 d .
C23 C -0.0939(4) 0.9463(4) 0.3306(3) 0.0418(10) Uani 1 1 d .
C24 C -0.1039(5) 1.1168(5) 0.4385(4) 0.0635(15) Uani 1 1 d .
H24 H -0.1390 1.1568 0.4794 0.076 Uiso 1 1 calc R
C25 C -0.0073(5) 1.1686(4) 0.4228(4) 0.0601(14) Uani 1 1 d .
H25 H 0.0228 1.2451 0.4511 0.072 Uiso 1 1 calc R
C26 C 0.0460(5) 1.1065(4) 0.3642(3) 0.0474(12) Uani 1 1 d .
H26 H 0.1143 1.1421 0.3570 0.057 Uiso 1 1 calc R
C27 C 0.3068(5) 1.3337(4) 0.0862(4) 0.0590(14) Uani 1 1 d .
H27 H 0.2530 1.3585 0.1154 0.071 Uiso 1 1 calc R
C28 C 0.4060(6) 1.4105(5) 0.0969(5) 0.0733(18) Uani 1 1 d .
H28 H 0.4191 1.4844 0.1334 0.088 Uiso 1 1 calc R
C29 C 0.4833(5) 1.3766(5) 0.0537(5) 0.0715(17) Uani 1 1 d .
H29 H 0.5509 1.4273 0.0611 0.086 Uiso 1 1 calc R
C30 C 0.4631(4) 1.2668(5) -0.0018(4) 0.0554(13) Uani 1 1 d .
C31 C 0.3604(4) 1.1917(4) -0.0087(3) 0.0402(10) Uani 1 1 d .
C32 C 0.5382(5) 1.2278(6) -0.0537(5) 0.0755(18) Uani 1 1 d .
H32 H 0.6056 1.2771 -0.0490 0.091 Uiso 1 1 calc R
C33 C 0.5143(5) 1.1213(7) -0.1099(5) 0.0788(19) Uani 1 1 d .
H33 H 0.5644 1.0982 -0.1441 0.095 Uiso 1 1 calc R
C34 C 0.4112(5) 1.0429(5) -0.1171(4) 0.0553(13) Uani 1 1 d .
C35 C 0.3354(4) 1.0770(4) -0.0655(3) 0.0404(10) Uani 1 1 d .
C36 C 0.3841(6) 0.9324(6) -0.1724(4) 0.0719(17) Uani 1 1 d .
H36 H 0.4320 0.9073 -0.2082 0.086 Uiso 1 1 calc R
C37 C 0.2886(6) 0.8603(5) -0.1749(4) 0.0698(17) Uani 1 1 d .
H37 H 0.2702 0.7862 -0.2126 0.084 Uiso 1 1 calc R
C38 C 0.2174(5) 0.8998(4) -0.1193(3) 0.0510(12) Uani 1 1 d .
H38 H 0.1525 0.8500 -0.1200 0.061 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'
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
O7 Cd1 O6 107.28(10) . 2_676
O7 Cd1 O2 96.51(9) . .
O6 Cd1 O2 103.81(11) 2_676 .
O7 Cd1 N3 108.00(10) . .
O6 Cd1 N3 88.26(12) 2_676 .
O2 Cd1 N3 148.19(11) . .
O7 Cd1 N2 98.57(10) . .
O6 Cd1 N2 150.48(11) 2_676 .
O2 Cd1 N2 86.82(12) . .
N3 Cd1 N2 70.04(12) . .
O7 Cd1 O1 150.51(9) . .
O6 Cd1 O1 87.01(10) 2_676 .
O2 Cd1 O1 54.46(9) . .
N3 Cd1 O1 97.87(10) . .
N2 Cd1 O1 76.84(11) . .
O7 Cd2 O3 90.46(9) 2_575 1_565
O7 Cd2 O7 81.84(9) 2_575 .
O3 Cd2 O7 97.52(9) 1_565 .
O7 Cd2 O5 167.74(10) 2_575 2_676
O3 Cd2 O5 80.68(10) 1_565 2_676
O7 Cd2 O5 90.88(9) . 2_676
O7 Cd2 N5 105.88(10) 2_575 .
O3 Cd2 N5 155.19(11) 1_565 .
O7 Cd2 N5 103.12(10) . .
O5 Cd2 N5 85.33(11) 2_676 .
O7 Cd2 N4 105.27(11) 2_575 .
O3 Cd2 N4 87.39(11) 1_565 .
O7 Cd2 N4 171.40(11) . .
O5 Cd2 N4 82.91(11) 2_676 .
N5 Cd2 N4 70.54(12) . .
O7 Cd2 Cd2 40.98(6) 2_575 2_575
O3 Cd2 Cd2 95.27(8) 1_565 2_575
O7 Cd2 Cd2 40.86(6) . 2_575
O5 Cd2 Cd2 131.00(8) 2_676 2_575
N5 Cd2 Cd2 109.34(8) . 2_575
N4 Cd2 Cd2 146.01(9) . 2_575
C1 O1 Cd1 88.8(2) . .
C1 O2 Cd1 93.7(2) . .
C5 O3 Cd2 122.8(3) . 1_545
C13 O5 Cd2 125.1(3) . 2_676
C13 O6 Cd1 124.8(3) . 2_676
Cd1 O7 Cd2 127.32(12) . 2_575
Cd1 O7 Cd2 111.62(9) . .
Cd2 O7 Cd2 98.16(9) 2_575 .
Cd1 O7 H1 116.8 . .
Cd2 O7 H1 84.2 2_575 .
Cd2 O7 H1 115.7 . .
H1W O8 H2W 83.7 . .
H3W O9 H4W 136.4 . .
C9 N1 C14 117.6(4) . .
C15 N2 C19 119.0(4) . .
C15 N2 Cd1 125.0(3) . .
C19 N2 Cd1 114.5(3) . .
C26 N3 C23 118.5(4) . .
C26 N3 Cd1 124.0(3) . .
C23 N3 Cd1 117.2(3) . .
C27 N4 C31 118.1(4) . .
C27 N4 Cd2 127.7(3) . .
C31 N4 Cd2 112.8(3) . .
C38 N5 C35 118.6(4) . .
C38 N5 Cd2 124.6(3) . .
C35 N5 Cd2 116.2(3) . .
O1 C1 O2 122.9(4) . .
O1 C1 C2 119.5(4) . .
O2 C1 C2 117.5(4) . .
C3 C2 C8 120.3(3) . .
C3 C2 C1 117.6(3) . .
C8 C2 C1 122.0(3) . .
C2 C3 C4 120.7(4) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
C6 C4 C3 118.8(3) . .
C6 C4 C5 121.3(3) . .
C3 C4 C5 119.5(4) . .
O4 C5 O3 125.8(4) . .
O4 C5 C4 118.6(3) . .
O3 C5 C4 115.5(4) . .
C7 C6 C4 120.3(4) . .
C7 C6 H6 119.8 . .
C4 C6 H6 119.8 . .
C6 C7 C8 121.6(4) . .
C6 C7 H7 119.2 . .
C8 C7 H7 119.2 . .
C7 C8 C2 118.1(3) . .
C7 C8 C9 119.2(4) . .
C2 C8 C9 122.5(3) . .
N1 C9 C10 121.6(4) . .
N1 C9 C8 117.5(4) . .
C10 C9 C8 120.9(4) . .
C11 C10 C9 119.9(4) . .
C11 C10 H10 120.1 . .
C9 C10 H10 120.1 . .
C10 C11 C12 120.4(4) . .
C10 C11 H11 119.8 . .
C12 C11 H11 119.8 . .
C11 C12 C14 116.8(4) . .
C11 C12 C13 121.6(4) . .
C14 C12 C13 121.4(4) . .
O5 C13 O6 126.8(4) . .
O5 C13 C12 117.9(4) . .
O6 C13 C12 115.3(4) . .
N1 C14 C12 123.8(4) . .
N1 C14 H14 118.1 . .
C12 C14 H14 118.1 . .
N2 C15 C16 122.2(5) . .
N2 C15 H15 118.9 . .
C16 C15 H15 118.9 . .
C17 C16 C15 119.0(5) . .
C17 C16 H16 120.5 . .
C15 C16 H16 120.5 . .
C16 C17 C18 120.7(5) . .
C16 C17 H17 119.7 . .
C18 C17 H17 119.7 . .
C17 C18 C19 117.1(5) . .
C17 C18 C20 124.0(5) . .
C19 C18 C20 118.9(5) . .
N2 C19 C18 122.0(4) . .
N2 C19 C23 118.5(4) . .
C18 C19 C23 119.5(4) . .
C21 C20 C18 121.4(5) . .
C21 C20 H20 119.3 . .
C18 C20 H20 119.3 . .
C20 C21 C22 121.6(5) . .
C20 C21 H21 119.2 . .
C22 C21 H21 119.2 . .
C24 C22 C23 118.1(5) . .
C24 C22 C21 123.0(5) . .
C23 C22 C21 119.0(5) . .
N3 C23 C22 122.0(4) . .
N3 C23 C19 118.4(4) . .
C22 C23 C19 119.6(4) . .
C25 C24 C22 119.2(5) . .
C25 C24 H24 120.4 . .
C22 C24 H24 120.4 . .
C24 C25 C26 119.5(5) . .
C24 C25 H25 120.2 . .
C26 C25 H25 120.2 . .
N3 C26 C25 122.7(5) . .
N3 C26 H26 118.7 . .
C25 C26 H26 118.7 . .
N4 C27 C28 123.5(5) . .
N4 C27 H27 118.2 . .
C28 C27 H27 118.2 . .
C29 C28 C27 119.0(5) . .
C29 C28 H28 120.5 . .
C27 C28 H28 120.5 . .
C28 C29 C30 120.5(5) . .
C28 C29 H29 119.8 . .
C30 C29 H29 119.8 . .
C29 C30 C31 117.8(5) . .
C29 C30 C32 123.0(5) . .
C31 C30 C32 119.2(5) . .
N4 C31 C30 121.0(4) . .
N4 C31 C35 119.0(4) . .
C30 C31 C35 120.0(4) . .
C33 C32 C30 121.7(6) . .
C33 C32 H32 119.1 . .
C30 C32 H32 119.1 . .
C32 C33 C34 120.1(5) . .
C32 C33 H33 119.9 . .
C34 C33 H33 119.9 . .
C36 C34 C35 117.5(5) . .
C36 C34 C33 122.2(5) . .
C35 C34 C33 120.3(5) . .
N5 C35 C34 122.3(4) . .
N5 C35 C31 119.0(4) . .
C34 C35 C31 118.7(4) . .
C37 C36 C34 120.6(5) . .
C37 C36 H36 119.7 . .
C34 C36 H36 119.7 . .
C36 C37 C38 118.8(5) . .
C36 C37 H37 120.6 . .
C38 C37 H37 120.6 . .
N5 C38 C37 122.1(5) . .
N5 C38 H38 118.9 . .
C37 C38 H38 118.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O7 2.195(2) .
Cd1 O6 2.245(3) 2_676
Cd1 O2 2.345(3) .
Cd1 N3 2.351(3) .
Cd1 N2 2.418(4) .
Cd1 O1 2.458(3) .
Cd2 O7 2.275(2) 2_575
Cd2 O3 2.279(3) 1_565
Cd2 O7 2.280(2) .
Cd2 O5 2.336(3) 2_676
Cd2 N5 2.338(3) .
Cd2 N4 2.433(3) .
Cd2 Cd2 3.4422(6) 2_575
O1 C1 1.245(4) .
O2 C1 1.260(5) .
O3 C5 1.259(5) .
O3 Cd2 2.279(3) 1_545
O4 C5 1.237(5) .
O5 C13 1.248(5) .
O5 Cd2 2.336(3) 2_676
O6 C13 1.254(5) .
O6 Cd1 2.245(3) 2_676
O7 Cd2 2.275(2) 2_575
O7 H1 0.8498 .
O8 H1W 0.8495 .
O8 H2W 0.8503 .
O9 H3W 0.8470 .
O9 H4W 0.8712 .
N1 C9 1.351(5) .
N1 C14 1.356(5) .
N2 C15 1.318(5) .
N2 C19 1.349(5) .
N3 C26 1.331(5) .
N3 C23 1.348(5) .
N4 C27 1.325(5) .
N4 C31 1.358(5) .
N5 C38 1.319(5) .
N5 C35 1.360(5) .
C1 C2 1.514(5) .
C2 C3 1.392(5) .
C2 C8 1.402(5) .
C3 C4 1.397(5) .
C3 H3 0.9300 .
C4 C6 1.388(5) .
C4 C5 1.520(5) .
C6 C7 1.383(5) .
C6 H6 0.9300 .
C7 C8 1.390(5) .
C7 H7 0.9300 .
C8 C9 1.487(5) .
C9 C10 1.373(6) .
C10 C11 1.365(5) .
C10 H10 0.9300 .
C11 C12 1.384(5) .
C11 H11 0.9300 .
C12 C14 1.381(6) .
C12 C13 1.508(5) .
C14 H14 0.9300 .
C15 C16 1.405(7) .
C15 H15 0.9300 .
C16 C17 1.338(8) .
C16 H16 0.9300 .
C17 C18 1.396(7) .
C17 H17 0.9300 .
C18 C19 1.404(6) .
C18 C20 1.438(7) .
C19 C23 1.452(6) .
C20 C21 1.339(8) .
C20 H20 0.9300 .
C21 C22 1.431(7) .
C21 H21 0.9300 .
C22 C24 1.398(7) .
C22 C23 1.406(6) .
C24 C25 1.362(8) .
C24 H24 0.9300 .
C25 C26 1.389(7) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C28 1.382(7) .
C27 H27 0.9300 .
C28 C29 1.341(8) .
C28 H28 0.9300 .
C29 C30 1.385(7) .
C29 H29 0.9300 .
C30 C31 1.418(6) .
C30 C32 1.417(8) .
C31 C35 1.436(6) .
C32 C33 1.349(8) .
C32 H32 0.9300 .
C33 C34 1.443(8) .
C33 H33 0.9300 .
C34 C36 1.383(7) .
C34 C35 1.403(6) .
C36 C37 1.352(8) .
C36 H36 0.9300 .
C37 C38 1.415(7) .
C37 H37 0.9300 .
C38 H38 0.9300 .
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
O9 H3W N1 0.85 2.63 3.30(5) 137.6 .
O8 H2W O4 0.85 2.01 2.862(5) 179.4 1_656
O8 H1W O2 0.85 2.07 2.924(5) 179.6 2_666
O7 H1 O4 0.85 2.02 2.873(3) 179.8 2_565
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
O7 Cd1 O1 C1 9.4(3) . .
O6 Cd1 O1 C1 -111.4(2) 2_676 .
O2 Cd1 O1 C1 -2.1(2) . .
N3 Cd1 O1 C1 160.8(2) . .
N2 Cd1 O1 C1 93.5(2) . .
O7 Cd1 O2 C1 -172.3(2) . .
O6 Cd1 O2 C1 78.1(2) 2_676 .
N3 Cd1 O2 C1 -31.6(3) . .
N2 Cd1 O2 C1 -74.0(2) . .
O1 Cd1 O2 C1 2.0(2) . .
O6 Cd1 O7 Cd2 -132.61(13) 2_676 2_575
O2 Cd1 O7 Cd2 120.71(14) . 2_575
N3 Cd1 O7 Cd2 -38.74(16) . 2_575
N2 Cd1 O7 Cd2 32.96(15) . 2_575
O1 Cd1 O7 Cd2 111.3(2) . 2_575
O6 Cd1 O7 Cd2 -12.99(14) 2_676 .
O2 Cd1 O7 Cd2 -119.67(12) . .
N3 Cd1 O7 Cd2 80.88(13) . .
N2 Cd1 O7 Cd2 152.58(12) . .
O1 Cd1 O7 Cd2 -129.03(17) . .
O7 Cd2 O7 Cd1 -135.70(15) 2_575 .
O3 Cd2 O7 Cd1 -46.32(12) 1_565 .
O5 Cd2 O7 Cd1 34.39(12) 2_676 .
N5 Cd2 O7 Cd1 119.80(12) . .
N4 Cd2 O7 Cd1 78.1(6) . .
Cd2 Cd2 O7 Cd1 -135.70(15) 2_575 .
O7 Cd2 O7 Cd2 0.0 2_575 2_575
O3 Cd2 O7 Cd2 89.38(10) 1_565 2_575
O5 Cd2 O7 Cd2 170.09(10) 2_676 2_575
N5 Cd2 O7 Cd2 -104.50(11) . 2_575
N4 Cd2 O7 Cd2 -146.2(6) . 2_575
O7 Cd1 N2 C15 77.7(3) . .
O6 Cd1 N2 C15 -131.1(3) 2_676 .
O2 Cd1 N2 C15 -18.4(3) . .
N3 Cd1 N2 C15 -176.1(4) . .
O1 Cd1 N2 C15 -72.6(3) . .
O7 Cd1 N2 C19 -116.3(3) . .
O6 Cd1 N2 C19 34.9(4) 2_676 .
O2 Cd1 N2 C19 147.6(3) . .
N3 Cd1 N2 C19 -10.2(3) . .
O1 Cd1 N2 C19 93.4(3) . .
O7 Cd1 N3 C26 -85.6(3) . .
O6 Cd1 N3 C26 22.0(3) 2_676 .
O2 Cd1 N3 C26 135.8(3) . .
N2 Cd1 N3 C26 -178.4(3) . .
O1 Cd1 N3 C26 108.7(3) . .
O7 Cd1 N3 C23 101.1(3) . .
O6 Cd1 N3 C23 -151.3(3) 2_676 .
O2 Cd1 N3 C23 -37.4(4) . .
N2 Cd1 N3 C23 8.3(3) . .
O1 Cd1 N3 C23 -64.5(3) . .
O7 Cd2 N4 C27 78.7(4) 2_575 .
O3 Cd2 N4 C27 -11.1(4) 1_565 .
O7 Cd2 N4 C27 -136.1(6) . .
O5 Cd2 N4 C27 -92.0(4) 2_676 .
N5 Cd2 N4 C27 -179.5(4) . .
Cd2 Cd2 N4 C27 84.5(4) 2_575 .
O7 Cd2 N4 C31 -115.3(3) 2_575 .
O3 Cd2 N4 C31 155.0(3) 1_565 .
O7 Cd2 N4 C31 29.9(8) . .
O5 Cd2 N4 C31 74.0(3) 2_676 .
N5 Cd2 N4 C31 -13.5(3) . .
Cd2 Cd2 N4 C31 -109.5(3) 2_575 .
O7 Cd2 N5 C38 -76.7(3) 2_575 .
O3 Cd2 N5 C38 153.9(3) 1_565 .
O7 Cd2 N5 C38 8.4(3) . .
O5 Cd2 N5 C38 98.2(3) 2_676 .
N4 Cd2 N5 C38 -177.7(4) . .
Cd2 Cd2 N5 C38 -33.8(3) 2_575 .
O7 Cd2 N5 C35 112.8(3) 2_575 .
O3 Cd2 N5 C35 -16.6(4) 1_565 .
O7 Cd2 N5 C35 -162.1(3) . .
O5 Cd2 N5 C35 -72.3(3) 2_676 .
N4 Cd2 N5 C35 11.8(3) . .
Cd2 Cd2 N5 C35 155.7(3) 2_575 .
Cd1 O1 C1 O2 3.7(4) . .
Cd1 O1 C1 C2 -173.3(3) . .
Cd1 O2 C1 O1 -3.9(4) . .
Cd1 O2 C1 C2 173.2(3) . .
O1 C1 C2 C3 129.3(4) . .
O2 C1 C2 C3 -47.9(6) . .
O1 C1 C2 C8 -47.0(6) . .
O2 C1 C2 C8 135.8(4) . .
C8 C2 C3 C4 -0.9(6) . .
C1 C2 C3 C4 -177.3(4) . .
C2 C3 C4 C6 1.3(6) . .
C2 C3 C4 C5 -172.0(4) . .
Cd2 O3 C5 O4 39.7(6) 1_545 .
Cd2 O3 C5 C4 -137.0(3) 1_545 .
C6 C4 C5 O4 170.3(4) . .
C3 C4 C5 O4 -16.5(6) . .
C6 C4 C5 O3 -12.8(6) . .
C3 C4 C5 O3 160.4(4) . .
C3 C4 C6 C7 0.3(7) . .
C5 C4 C6 C7 173.6(4) . .
C4 C6 C7 C8 -2.6(7) . .
C6 C7 C8 C2 3.0(7) . .
C6 C7 C8 C9 -171.7(4) . .
C3 C2 C8 C7 -1.3(6) . .
C1 C2 C8 C7 175.0(4) . .
C3 C2 C8 C9 173.2(4) . .
C1 C2 C8 C9 -10.6(6) . .
C14 N1 C9 C10 -0.3(6) . .
C14 N1 C9 C8 175.7(4) . .
C7 C8 C9 N1 -41.8(6) . .
C2 C8 C9 N1 143.8(4) . .
C7 C8 C9 C10 134.3(5) . .
C2 C8 C9 C10 -40.1(6) . .
N1 C9 C10 C11 0.2(7) . .
C8 C9 C10 C11 -175.7(4) . .
C9 C10 C11 C12 0.4(7) . .
C10 C11 C12 C14 -0.7(6) . .
C10 C11 C12 C13 174.9(4) . .
Cd2 O5 C13 O6 -60.4(6) 2_676 .
Cd2 O5 C13 C12 118.7(3) 2_676 .
Cd1 O6 C13 O5 8.4(6) 2_676 .
Cd1 O6 C13 C12 -170.8(2) 2_676 .
C11 C12 C13 O5 164.6(4) . .
C14 C12 C13 O5 -20.0(6) . .
C11 C12 C13 O6 -16.1(6) . .
C14 C12 C13 O6 159.3(4) . .
C9 N1 C14 C12 0.0(7) . .
C11 C12 C14 N1 0.6(7) . .
C13 C12 C14 N1 -175.1(4) . .
C19 N2 C15 C16 -0.4(7) . .
Cd1 N2 C15 C16 165.0(4) . .
N2 C15 C16 C17 2.9(8) . .
C15 C16 C17 C18 -2.9(9) . .
C16 C17 C18 C19 0.6(8) . .
C16 C17 C18 C20 -179.7(6) . .
C15 N2 C19 C18 -2.0(6) . .
Cd1 N2 C19 C18 -168.9(3) . .
C15 N2 C19 C23 178.2(4) . .
Cd1 N2 C19 C23 11.3(4) . .
C17 C18 C19 N2 1.9(7) . .
C20 C18 C19 N2 -177.8(4) . .
C17 C18 C19 C23 -178.2(4) . .
C20 C18 C19 C23 2.1(7) . .
C17 C18 C20 C21 179.4(6) . .
C19 C18 C20 C21 -1.0(8) . .
C18 C20 C21 C22 0.1(9) . .
C20 C21 C22 C24 -179.4(5) . .
C20 C21 C22 C23 -0.5(8) . .
C26 N3 C23 C22 -0.9(6) . .
Cd1 N3 C23 C22 172.7(3) . .
C26 N3 C23 C19 -179.6(4) . .
Cd1 N3 C23 C19 -5.9(5) . .
C24 C22 C23 N3 2.0(6) . .
C21 C22 C23 N3 -177.0(4) . .
C24 C22 C23 C19 -179.4(4) . .
C21 C22 C23 C19 1.6(6) . .
N2 C19 C23 N3 -3.9(6) . .
C18 C19 C23 N3 176.2(4) . .
N2 C19 C23 C22 177.4(4) . .
C18 C19 C23 C22 -2.4(6) . .
C23 C22 C24 C25 -0.5(7) . .
C21 C22 C24 C25 178.4(5) . .
C22 C24 C25 C26 -1.9(7) . .
C23 N3 C26 C25 -1.6(6) . .
Cd1 N3 C26 C25 -174.8(3) . .
C24 C25 C26 N3 3.1(7) . .
C31 N4 C27 C28 -2.0(7) . .
Cd2 N4 C27 C28 163.3(4) . .
N4 C27 C28 C29 1.1(9) . .
C27 C28 C29 C30 0.7(9) . .
C28 C29 C30 C31 -1.5(8) . .
C28 C29 C30 C32 176.7(5) . .
C27 N4 C31 C30 1.2(6) . .
Cd2 N4 C31 C30 -166.3(3) . .
C27 N4 C31 C35 -178.2(4) . .
Cd2 N4 C31 C35 14.3(4) . .
C29 C30 C31 N4 0.5(6) . .
C32 C30 C31 N4 -177.7(4) . .
C29 C30 C31 C35 179.9(4) . .
C32 C30 C31 C35 1.7(6) . .
C29 C30 C32 C33 -178.0(5) . .
C31 C30 C32 C33 0.1(8) . .
C30 C32 C33 C34 -0.9(8) . .
C32 C33 C34 C36 -179.0(5) . .
C32 C33 C34 C35 -0.2(8) . .
C38 N5 C35 C34 -1.1(6) . .
Cd2 N5 C35 C34 170.0(3) . .
C38 N5 C35 C31 179.6(4) . .
Cd2 N5 C35 C31 -9.3(5) . .
C36 C34 C35 N5 1.6(6) . .
C33 C34 C35 N5 -177.3(4) . .
C36 C34 C35 C31 -179.1(4) . .
C33 C34 C35 C31 2.0(6) . .
N4 C31 C35 N5 -4.0(6) . .
C30 C31 C35 N5 176.6(4) . .
N4 C31 C35 C34 176.7(4) . .
C30 C31 C35 C34 -2.7(6) . .
C35 C34 C36 C37 -0.7(7) . .
C33 C34 C36 C37 178.1(5) . .
C34 C36 C37 C38 -0.5(8) . .
C35 N5 C38 C37 -0.2(6) . .
Cd2 N5 C38 C37 -170.5(3) . .
C36 C37 C38 N5 1.0(7) . .
