#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/04/7210447.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_7210447
loop_
_publ_author_name
'Patra, Ranjan'
'Titi, Hatem M.'
'Goldberg, Israel'
_publ_section_title
;
 1D, 2D and 3D coordination polymers of
 5,5′-methylenebis(oxy)dinicotinic acid with Co(ii), Mn(ii), Cu(ii)
 and Cd(ii) ions
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              7257
_journal_paper_doi               10.1039/c3ce41169a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C26 H18 Cd2 N4 O13, C4 H9 N O, H2 O, 0.5(O)'
_chemical_formula_sum            'C30 H29 Cd2 N5 O15.5'
_chemical_formula_weight         932.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.904(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2941(4)
_cell_length_b                   16.7256(5)
_cell_length_c                   15.4016(4)
_cell_measurement_reflns_used    5925
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      1.62
_cell_volume                     3312.22(17)
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_collection       'Apex2, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL-2012 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 1.75
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '0.5 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  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31360
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.368
_exptl_absorpt_correction_T_max  0.8754
_exptl_absorpt_correction_T_min  0.7261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2, Bruker-AXS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.870
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.746
_refine_diff_density_min         -1.046
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         8249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0369P)²+2.3420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1292
_reflns_number_gt                5925
_reflns_number_total             8249
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41169a.txt
_cod_data_source_block           Compound-7
_cod_original_cell_volume        3312.22(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C30 H29 Cd2 N5 O15.50'
_cod_database_code               7210447
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.12354(3) 0.36419(2) 1.27352(3) 0.01242(10) Uani 1 1 d .
Cd2 Cd 0.16716(3) 0.63025(2) 0.79338(3) 0.01287(10) Uani 1 1 d .
O1 O 0.2039(3) 0.4285(3) 0.4210(3) 0.0204(9) Uani 1 1 d .
O2 O 0.4350(3) 0.5740(2) 1.3016(3) 0.0186(8) Uani 1 1 d .
O3 O 0.2278(3) 0.5575(2) 0.9347(3) 0.0179(8) Uani 1 1 d .
N4 N 0.2320(4) 0.5412(3) 0.7144(3) 0.0180(10) Uani 1 1 d .
O5 O 0.4597(3) 0.4193(3) 0.7784(3) 0.0205(9) Uani 1 1 d .
O6 O 0.0681(3) 0.4951(3) 0.4227(3) 0.0213(9) Uani 1 1 d .
O7 O -0.1135(3) 0.2821(2) 1.1216(3) 0.0154(8) Uani 1 1 d .
O8 O 0.0923(3) 0.6900(2) 0.6461(3) 0.0183(8) Uani 1 1 d .
O9 O -0.0062(4) 0.6994(3) 0.2812(3) 0.0421(14) Uani 1 1 d .
O10 O 0.0981(4) 0.6246(3) 0.2408(3) 0.0278(10) Uani 1 1 d .
O11 O 0.0636(3) 0.2809(2) 1.3575(3) 0.0169(8) Uani 1 1 d .
O12 O 0.0885(3) 0.4856(3) 0.9171(3) 0.0254(10) Uani 1 1 d .
O13 O 0.0371(3) 0.3179(2) 1.1193(3) 0.0199(9) Uani 1 1 d .
O14 O -0.0181(3) 0.4454(2) 1.2473(3) 0.0144(7) Uani 1 1 d .
H14A H -0.0016 0.4662 1.3035 0.022 Uiso 1 1 d R
H14B H -0.0377 0.4759 1.1889 0.022 Uiso 1 1 d R
N1 N 0.2390(4) 0.7734(3) 0.1685(3) 0.0163(10) Uani 1 1 d .
N2 N 0.2040(4) 0.4528(3) 1.2113(3) 0.0151(9) Uani 1 1 d .
N3 N -0.1757(4) 0.7990(3) 0.3618(3) 0.0201(10) Uani 1 1 d .
C1 C 0.2918(4) 0.4901(3) 1.2694(4) 0.0175(11) Uani 1 1 d .
H16 H 0.3177 0.4838 1.3373 0.021 Uiso 1 1 calc R
C2 C 0.3466(4) 0.5379(3) 1.2332(4) 0.0157(11) Uani 1 1 d .
C3 C 0.5125(4) 0.3753(3) 0.7350(4) 0.0172(11) Uani 1 1 d .
H1 H 0.5632 0.3388 0.7833 0.021 Uiso 1 1 calc R
H2 H 0.4619 0.3423 0.6818 0.021 Uiso 1 1 calc R
C4 C 0.3101(4) 0.5461(3) 1.1345(4) 0.0152(11) Uani 1 1 d .
H15 H 0.3479 0.5766 1.1085 0.018 Uiso 1 1 calc R
C5 C 0.2182(4) 0.5095(3) 1.0745(4) 0.0165(11) Uani 1 1 d .
C6 C 0.1745(4) 0.5177(3) 0.9665(4) 0.0162(11) Uani 1 1 d .
C7 C 0.3234(4) 0.5047(4) 0.7618(4) 0.0188(12) Uani 1 1 d .
H5 H 0.3603 0.5130 0.8295 0.023 Uiso 1 1 calc R
C8 C 0.3673(4) 0.4553(4) 0.7177(4) 0.0180(11) Uani 1 1 d .
C9 C 0.3163(4) 0.4446(4) 0.6189(4) 0.0179(11) Uani 1 1 d .
H4 H 0.3468 0.4141 0.5858 0.021 Uiso 1 1 calc R
C10 C 0.2193(4) 0.4796(4) 0.5695(4) 0.0180(11) Uani 1 1 d .
C11 C 0.1592(4) 0.4670(3) 0.4618(4) 0.0164(11) Uani 1 1 d .
C12 C 0.1792(5) 0.5271(4) 0.6186(4) 0.0195(12) Uani 1 1 d .
H3 H 0.1126 0.5506 0.5840 0.023 Uiso 1 1 calc R
C14 C -0.0014(4) 0.7128(3) 0.6057(4) 0.0145(11) Uani 1 1 d .
C15 C -0.0438(4) 0.7354(4) 0.4997(4) 0.0185(12) Uani 1 1 d .
C16 C 0.0043(5) 0.7073(4) 0.4440(4) 0.0270(14) Uani 1 1 d .
H6 H 0.0663 0.6765 0.4720 0.032 Uiso 1 1 calc R
C17 C -0.0411(6) 0.7257(5) 0.3461(5) 0.0343(17) Uani 1 1 d .
C18 C 0.0899(5) 0.6569(4) 0.3202(4) 0.0242(13) Uani 1 1 d .
H10 H 0.1487 0.6935 0.3560 0.029 Uiso 1 1 calc R
H11 H 0.0894 0.6142 0.3645 0.029 Uiso 1 1 calc R
C19 C 0.1265(5) 0.6758(3) 0.1854(4) 0.0182(12) Uani 1 1 d .
C20 C 0.0737(4) 0.6672(3) 0.0859(4) 0.0164(11) Uani 1 1 d .
H9 H 0.0159 0.6321 0.0576 0.020 Uiso 1 1 calc R
C21 C 0.1081(4) 0.7115(3) 0.0290(4) 0.0148(11) Uani 1 1 d .
C22 C 0.1902(4) 0.7632(3) 0.0724(4) 0.0149(11) Uani 1 1 d .
H8 H 0.2135 0.7929 0.0329 0.018 Uiso 1 1 calc R
C23 C 0.2081(5) 0.7298(4) 0.2244(4) 0.0213(12) Uani 1 1 d .
H7 H 0.2431 0.7360 0.2925 0.026 Uiso 1 1 calc R
C24 C -0.0571(4) 0.2974(3) 1.0798(4) 0.0144(11) Uani 1 1 d .
C25 C -0.1283(5) 0.7737(4) 0.3089(4) 0.0312(16) Uani 1 1 d .
H13 H -0.1557 0.7894 0.2431 0.037 Uiso 1 1 calc R
C26 C -0.1353(4) 0.7790(3) 0.4554(4) 0.0160(11) Uani 1 1 d .
H12 H -0.1703 0.7951 0.4926 0.019 Uiso 1 1 calc R
C27 C 0.1670(4) 0.4627(3) 1.1159(4) 0.0162(11) Uani 1 1 d .
H14 H 0.1038 0.4371 1.0747 0.019 Uiso 1 1 calc R
C28 C 0.0708(7) 0.9165(6) 0.4465(8) 0.064(3) Uani 1 1 d .
H17 H 0.0206 0.9300 0.3806 0.096 Uiso 1 1 calc R
H20 H 0.1048 0.9655 0.4808 0.096 Uiso 1 1 calc R
H21 H 0.0345 0.8908 0.4803 0.096 Uiso 1 1 calc R
C29 C 0.1546(8) 0.8580(6) 0.4432(7) 0.059(3) Uani 1 1 d .
N30 N 0.2269(7) 0.8367(5) 0.5265(6) 0.064(2) Uani 1 1 d .
C31 C 0.3120(7) 0.7815(6) 0.5325(8) 0.070(3) Uani 1 1 d .
H19 H 0.3050 0.7708 0.4674 0.105 Uiso 1 1 calc R
H18 H 0.3070 0.7312 0.5628 0.105 Uiso 1 1 calc R
H23 H 0.3796 0.8065 0.5712 0.105 Uiso 1 1 calc R
O32 O 0.1553(5) 0.8357(3) 0.3663(4) 0.0520(15) Uani 1 1 d .
C33 C 0.2283(9) 0.8585(6) 0.6211(7) 0.066(3) Uani 1 1 d .
H33A H 0.1635 0.8861 0.6099 0.099 Uiso 1 1 calc R
H33B H 0.2875 0.8938 0.6568 0.099 Uiso 1 1 calc R
H33C H 0.2348 0.8098 0.6588 0.099 Uiso 1 1 calc R
O1S O -0.0139(8) 0.8673(6) 0.1828(7) 0.124(4) Uani 1 1 d .
H1SA H -0.0084 0.8820 0.1339 0.186 Uiso 1 1 d R
H1SB H 0.0366 0.8573 0.2378 0.186 Uiso 1 1 d R
O2S O 0.0052(15) 0.9167(12) 0.0196(14) 0.107(6) Uiso 0.50 1 d P
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
O13 Cd1 O11 102.37(14) . .
O13 Cd1 O1 172.10(15) . 1_556
O11 Cd1 O1 82.91(14) . 1_556
O13 Cd1 O14 89.04(14) . .
O11 Cd1 O14 86.64(13) . .
O1 Cd1 O14 85.39(13) 1_556 .
O13 Cd1 N2 85.85(15) . .
O11 Cd1 N2 171.41(15) . .
O1 Cd1 N2 89.18(15) 1_556 .
O14 Cd1 N2 96.09(15) . .
O13 Cd1 N1 99.23(16) . 2_546
O11 Cd1 N1 81.33(15) . 2_546
O1 Cd1 N1 87.31(15) 1_556 2_546
O14 Cd1 N1 166.61(14) . 2_546
N2 Cd1 N1 95.00(16) . 2_546
O8 Cd2 O3 172.93(14) . .
O8 Cd2 O7 99.10(14) . 3_567
O3 Cd2 O7 83.15(14) . 3_567
O8 Cd2 O14 89.64(13) . 3_567
O3 Cd2 O14 83.63(13) . 3_567
O7 Cd2 O14 90.35(13) 3_567 3_567
O8 Cd2 N3 99.65(16) . 4_676
O3 Cd2 N3 87.19(15) . 4_676
O7 Cd2 N3 85.13(15) 3_567 4_676
O14 Cd2 N3 170.20(14) 3_567 4_676
O8 Cd2 N4 83.28(15) . .
O3 Cd2 N4 94.78(15) . .
O7 Cd2 N4 176.57(15) 3_567 .
O14 Cd2 N4 92.14(15) 3_567 .
N3 Cd2 N4 92.05(17) 4_676 .
C11 O1 Cd1 126.0(4) . 1_554
C2 O2 C3 115.5(4) . 3_667
C6 O3 Cd2 127.1(4) . .
C7 N4 C12 117.6(5) . .
C7 N4 Cd2 121.3(3) . .
C12 N4 Cd2 121.1(4) . .
C8 O5 C3 117.2(4) . .
C24 O7 Cd2 127.4(3) . 3_567
C14 O8 Cd2 124.1(3) . .
C17 O9 C18 116.3(5) . .
C18 O10 C19 117.4(5) . .
C14 O11 Cd1 135.8(4) 3_567 .
C24 O13 Cd1 125.0(3) . .
Cd2 O14 Cd1 110.86(15) 3_567 .
Cd2 O14 H14A 107.9 3_567 .
Cd1 O14 H14A 103.0 . .
Cd2 O14 H14B 100.3 3_567 .
Cd1 O14 H14B 110.3 . .
H14A O14 H14B 124.3 . .
C23 N1 C22 118.7(5) . .
C23 N1 Cd1 124.6(4) . 2_556
C22 N1 Cd1 116.7(3) . 2_556
C1 N2 C27 118.9(5) . .
C1 N2 Cd1 120.7(3) . .
C27 N2 Cd1 120.2(4) . .
C25 N3 C26 118.8(5) . .
C25 N3 Cd2 121.9(4) . 4_575
C26 N3 Cd2 119.2(4) . 4_575
N2 C1 C2 121.8(5) . .
N2 C1 H16 119.1 . .
C2 C1 H16 119.1 . .
O2 C2 C4 125.0(5) . .
O2 C2 C1 115.7(5) . .
C4 C2 C1 119.3(5) . .
O2 C3 O5 111.3(4) 3_667 .
O2 C3 H1 109.4 3_667 .
O5 C3 H1 109.4 . .
O2 C3 H2 109.4 3_667 .
O5 C3 H2 109.4 . .
H1 C3 H2 108.0 . .
C5 C4 C2 119.0(5) . .
C5 C4 H15 120.5 . .
C2 C4 H15 120.5 . .
C4 C5 C27 118.6(5) . .
C4 C5 C6 120.9(5) . .
C27 C5 C6 120.5(5) . .
O12 C6 O3 126.3(5) . .
O12 C6 C5 117.1(5) . .
O3 C6 C5 116.6(5) . .
N4 C7 C8 123.4(5) . .
N4 C7 H5 118.3 . .
C8 C7 H5 118.3 . .
O5 C8 C7 115.7(5) . .
O5 C8 C9 125.3(5) . .
C7 C8 C9 119.0(5) . .
C8 C9 C10 118.0(5) . .
C8 C9 H4 121.0 . .
C10 C9 H4 121.0 . .
C12 C10 C9 119.8(5) . .
C12 C10 C11 120.5(5) . .
C9 C10 C11 119.7(5) . .
O1 C11 O6 126.7(5) . .
O1 C11 C10 116.9(5) . .
O6 C11 C10 116.4(5) . .
N4 C12 C10 122.0(5) . .
N4 C12 H3 119.0 . .
C10 C12 H3 119.0 . .
O11 C14 O8 127.7(5) 3_567 .
O11 C14 C15 115.9(5) 3_567 .
O8 C14 C15 116.4(5) . .
C26 C15 C16 119.1(5) . .
C26 C15 C14 120.4(5) . .
C16 C15 C14 120.3(5) . .
C17 C16 C15 118.1(6) . .
C17 C16 H6 121.0 . .
C15 C16 H6 121.0 . .
O9 C17 C25 115.8(6) . .
O9 C17 C16 125.0(6) . .
C25 C17 C16 119.3(6) . .
O10 C18 O9 105.0(5) . .
O10 C18 H10 110.7 . .
O9 C18 H10 110.8 . .
O10 C18 H11 110.7 . .
O9 C18 H11 110.7 . .
H10 C18 H11 108.8 . .
C23 C19 C20 119.6(5) . .
C23 C19 O10 123.5(5) . .
C20 C19 O10 116.7(5) . .
C19 C20 C21 117.9(5) . .
C19 C20 H9 121.0 . .
C21 C20 H9 121.0 . .
C22 C21 C20 119.4(5) . .
C22 C21 C24 119.7(5) . 3_566
C20 C21 C24 120.9(5) . 3_566
N1 C22 C21 122.5(5) . .
N1 C22 H8 118.8 . .
C21 C22 H8 118.8 . .
N1 C23 C19 121.8(5) . .
N1 C23 H7 119.1 . .
C19 C23 H7 119.1 . .
O7 C24 O13 126.7(5) . .
O7 C24 C21 116.1(5) . 3_566
O13 C24 C21 117.2(5) . 3_566
N3 C25 C17 122.6(6) . .
N3 C25 H13 118.7 . .
C17 C25 H13 118.7 . .
N3 C26 C15 122.0(5) . .
N3 C26 H12 119.0 . .
C15 C26 H12 119.0 . .
N2 C27 C5 122.3(5) . .
N2 C27 H14 118.8 . .
C5 C27 H14 118.8 . .
C29 C28 H17 109.5 . .
C29 C28 H20 109.5 . .
H17 C28 H20 109.5 . .
C29 C28 H21 109.5 . .
H17 C28 H21 109.5 . .
H20 C28 H21 109.5 . .
O32 C29 N30 121.7(11) . .
O32 C29 C28 122.8(10) . .
N30 C29 C28 115.4(9) . .
C29 N30 C33 124.3(9) . .
C29 N30 C31 120.3(9) . .
C33 N30 C31 115.2(9) . .
N30 C31 H19 109.5 . .
N30 C31 H18 109.5 . .
H19 C31 H18 109.4 . .
N30 C31 H23 109.5 . .
H19 C31 H23 109.4 . .
H18 C31 H23 109.4 . .
N30 C33 H33A 109.5 . .
N30 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
N30 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
H1SA O1S H1SB 125.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O13 2.281(4) .
Cd1 O11 2.305(4) .
Cd1 O1 2.315(4) 1_556
Cd1 O14 2.323(4) .
Cd1 N2 2.324(4) .
Cd1 N1 2.331(5) 2_546
Cd2 O8 2.274(4) .
Cd2 O3 2.307(4) .
Cd2 O7 2.308(4) 3_567
Cd2 O14 2.317(4) 3_567
Cd2 N3 2.342(5) 4_676
Cd2 N4 2.354(5) .
O1 C11 1.253(7) .
O1 Cd1 2.315(4) 1_554
O2 C2 1.381(7) .
O2 C3 1.402(7) 3_667
O3 C6 1.259(7) .
N4 C7 1.335(7) .
N4 C12 1.353(7) .
O5 C8 1.379(7) .
O5 C3 1.414(7) .
O6 C11 1.263(7) .
O7 C24 1.258(6) .
O7 Cd2 2.308(4) 3_567
O8 C14 1.263(7) .
O9 C17 1.371(8) .
O9 C18 1.425(8) .
O10 C18 1.388(7) .
O10 C19 1.389(7) .
O11 C14 1.251(6) 3_567
O12 C6 1.249(7) .
O13 C24 1.259(7) .
O14 Cd2 2.317(4) 3_567
O14 H14A 0.8637 .
O14 H14B 0.9631 .
N1 C23 1.341(7) .
N1 C22 1.344(7) .
N1 Cd1 2.331(4) 2_556
N2 C1 1.335(7) .
N2 C27 1.337(7) .
N3 C25 1.336(7) .
N3 C26 1.341(7) .
N3 Cd2 2.342(5) 4_575
C1 C2 1.395(8) .
C1 H16 0.9500 .
C2 C4 1.382(7) .
C3 O2 1.402(7) 3_667
C3 H1 0.9900 .
C3 H2 0.9900 .
C4 C5 1.377(8) .
C4 H15 0.9500 .
C5 C27 1.400(8) .
C5 C6 1.507(7) .
C7 C8 1.382(8) .
C7 H5 0.9500 .
C8 C9 1.382(7) .
C9 C10 1.387(8) .
C9 H4 0.9500 .
C10 C12 1.382(8) .
C10 C11 1.513(7) .
C12 H3 0.9500 .
C14 O11 1.251(6) 3_567
C14 C15 1.519(7) .
C15 C26 1.389(8) .
C15 C16 1.395(8) .
C16 C17 1.390(8) .
C16 H6 0.9500 .
C17 C25 1.379(9) .
C18 H10 0.9900 .
C18 H11 0.9900 .
C19 C23 1.386(8) .
C19 C20 1.389(8) .
C20 C21 1.391(7) .
C20 H9 0.9500 .
C21 C22 1.374(8) .
C21 C24 1.515(7) 3_566
C22 H8 0.9500 .
C23 H7 0.9500 .
C24 C21 1.515(7) 3_566
C25 H13 0.9500 .
C26 H12 0.9500 .
C27 H14 0.9500 .
C28 C29 1.566(14) .
C28 H17 0.9800 .
C28 H20 0.9800 .
C28 H21 0.9800 .
C29 O32 1.245(10) .
C29 N30 1.297(12) .
N30 C33 1.493(12) .
N30 C31 1.498(12) .
C31 H19 0.9803 .
C31 H18 0.9803 .
C31 H23 0.9803 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
O1S H1SA 0.8281 .
O1S H1SB 0.8552 .
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
O14 H14A O6 0.86 1.73 2.567(5) 162 1_556
O14 H14B O12 0.96 1.60 2.555(5) 169 3_567
O1S H1SA O2S 0.83 1.94 2.77(2) 180 .
O1S H1SB O32 0.86 2.00 2.854(11) 179 .
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
C27 N2 C1 C2 -1.0(8) . .
Cd1 N2 C1 C2 174.2(4) . .
C3 O2 C2 C4 2.4(8) 3_667 .
C3 O2 C2 C1 -177.4(5) 3_667 .
N2 C1 C2 O2 178.8(5) . .
N2 C1 C2 C4 -1.0(8) . .
C8 O5 C3 O2 77.3(6) . 3_667
O2 C2 C4 C5 -177.2(5) . .
C1 C2 C4 C5 2.7(8) . .
C2 C4 C5 C27 -2.3(8) . .
C2 C4 C5 C6 179.1(5) . .
Cd2 O3 C6 O12 27.8(9) . .
Cd2 O3 C6 C5 -151.0(4) . .
C4 C5 C6 O12 -176.9(5) . .
C27 C5 C6 O12 4.5(8) . .
C4 C5 C6 O3 2.0(8) . .
C27 C5 C6 O3 -176.5(5) . .
C12 N4 C7 C8 1.6(9) . .
Cd2 N4 C7 C8 -176.4(4) . .
C3 O5 C8 C7 -173.4(5) . .
C3 O5 C8 C9 7.7(8) . .
N4 C7 C8 O5 -176.8(5) . .
N4 C7 C8 C9 2.1(9) . .
O5 C8 C9 C10 174.3(5) . .
C7 C8 C9 C10 -4.5(9) . .
C8 C9 C10 C12 3.4(9) . .
C8 C9 C10 C11 -177.9(5) . .
Cd1 O1 C11 O6 -18.8(9) 1_554 .
Cd1 O1 C11 C10 159.5(4) 1_554 .
C12 C10 C11 O1 174.5(6) . .
C9 C10 C11 O1 -4.1(8) . .
C12 C10 C11 O6 -7.0(8) . .
C9 C10 C11 O6 174.4(5) . .
C7 N4 C12 C10 -2.8(9) . .
Cd2 N4 C12 C10 175.2(4) . .
C9 C10 C12 N4 0.2(9) . .
C11 C10 C12 N4 -178.4(5) . .
Cd2 O8 C14 O11 12.3(8) . 3_567
Cd2 O8 C14 C15 -167.6(4) . .
O11 C14 C15 C26 15.8(8) 3_567 .
O8 C14 C15 C26 -164.2(5) . .
O11 C14 C15 C16 -159.1(6) 3_567 .
O8 C14 C15 C16 20.8(8) . .
C26 C15 C16 C17 1.2(10) . .
C14 C15 C16 C17 176.2(6) . .
C18 O9 C17 C25 173.5(7) . .
C18 O9 C17 C16 -6.8(11) . .
C15 C16 C17 O9 -176.7(7) . .
C15 C16 C17 C25 3.0(11) . .
C19 O10 C18 O9 76.6(6) . .
C17 O9 C18 O10 169.3(6) . .
C18 O10 C19 C23 46.4(8) . .
C18 O10 C19 C20 -138.3(5) . .
C23 C19 C20 C21 2.4(8) . .
O10 C19 C20 C21 -173.1(5) . .
C19 C20 C21 C22 -1.6(8) . .
C19 C20 C21 C24 177.4(5) . 3_566
C23 N1 C22 C21 2.0(8) . .
Cd1 N1 C22 C21 -180.0(4) 2_556 .
C20 C21 C22 N1 -0.5(8) . .
C24 C21 C22 N1 -179.6(5) 3_566 .
C22 N1 C23 C19 -1.2(9) . .
Cd1 N1 C23 C19 -179.1(4) 2_556 .
C20 C19 C23 N1 -1.0(9) . .
O10 C19 C23 N1 174.2(5) . .
Cd2 O7 C24 O13 66.0(7) 3_567 .
Cd2 O7 C24 C21 -115.2(4) 3_567 3_566
Cd1 O13 C24 O7 -16.4(8) . .
Cd1 O13 C24 C21 164.8(3) . 3_566
C26 N3 C25 C17 2.1(11) . .
Cd2 N3 C25 C17 -173.8(6) 4_575 .
O9 C17 C25 N3 174.9(7) . .
C16 C17 C25 N3 -4.8(12) . .
C25 N3 C26 C15 2.4(9) . .
Cd2 N3 C26 C15 178.4(4) 4_575 .
C16 C15 C26 N3 -4.0(9) . .
C14 C15 C26 N3 -179.1(5) . .
C1 N2 C27 C5 1.3(8) . .
Cd1 N2 C27 C5 -173.8(4) . .
C4 C5 C27 N2 0.3(9) . .
C6 C5 C27 N2 178.9(5) . .
O32 C29 N30 C33 -177.3(8) . .
C28 C29 N30 C33 5.7(13) . .
O32 C29 N30 C31 -2.4(14) . .
C28 C29 N30 C31 -179.4(8) . .
N2 O2 O5 N4 65.22(14) . .
N1 O10 O9 N3 -160(2) . .
