#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/74/7207471.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_7207471
loop_
_publ_author_name
'Kan, Wei-Qiu'
'Ma, Jian-Fang'
'Liu, Ying-Ying'
'Yang, Jin'
'Liu, Bo'
_publ_section_title
;
 0D, 2D and 3D metal phosphonates assembled from a new
 2′-carboxybiphenyl-4-ylmethylphosphonic acid: Syntheses,
 topological structures and photoluminescent properties
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              2268
_journal_paper_doi               10.1039/c2ce06479k
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C38 H27 Cd N4 O5 P, 2.5 (H2 O)'
_chemical_formula_sum            'C38 H32 Cd N4 O7.5 P'
_chemical_formula_weight         808.05
_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
_cell_angle_alpha                95.695(9)
_cell_angle_beta                 102.674(13)
_cell_angle_gamma                94.360(9)
_cell_formula_units_Z            2
_cell_length_a                   11.2243(17)
_cell_length_b                   12.7247(8)
_cell_length_c                   13.065(2)
_cell_measurement_reflns_used    3567
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1705
_cell_measurement_theta_min      2.9686
_cell_volume                     1802.4(4)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_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  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0844
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11565
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_T_max  0.8716
_exptl_absorpt_correction_T_min  0.8431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             822
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         6567
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0513P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1209
_reflns_number_gt                5063
_reflns_number_total             6567
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c2ce06479k.txt
_cod_data_source_block           compound-7
_cod_original_cell_volume        1802.3(4)
_cod_original_sg_symbol_Hall     -p1
_cod_original_sg_symbol_H-M      p-1
_cod_original_formula_sum        'C38 H32 Cd N4 O7.50 P'
_cod_database_code               7207471
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 0.32292(3) 0.26954(2) 0.66614(2) 0.03417(13) Uani 1 1 d .
P1 P 0.82892(11) 0.52754(9) 1.25377(9) 0.0348(3) Uani 1 1 d .
C1 C 0.7591(6) 0.4750(4) 1.1187(4) 0.0573(15) Uani 1 1 d .
H1A H 0.7252 0.5322 1.0816 0.069 Uiso 1 1 calc R
H1B H 0.8228 0.4503 1.0854 0.069 Uiso 1 1 calc R
C2 C 0.6595(5) 0.3856(4) 1.1047(4) 0.0483(13) Uani 1 1 d .
C3 C 0.5376(5) 0.4046(4) 1.0880(4) 0.0506(13) Uani 1 1 d .
H3 H 0.5173 0.4742 1.0906 0.061 Uiso 1 1 calc R
C4 C 0.4451(5) 0.3216(4) 1.0675(4) 0.0478(13) Uani 1 1 d .
H4 H 0.3637 0.3366 1.0558 0.057 Uiso 1 1 calc R
C5 C 0.4713(5) 0.2159(4) 1.0639(3) 0.0428(12) Uani 1 1 d .
C6 C 0.5938(5) 0.1970(4) 1.0856(4) 0.0502(13) Uani 1 1 d .
H6 H 0.6145 0.1277 1.0873 0.060 Uiso 1 1 calc R
C7 C 0.6865(5) 0.2812(4) 1.1051(4) 0.0541(14) Uani 1 1 d .
H7 H 0.7681 0.2667 1.1185 0.065 Uiso 1 1 calc R
C8 C 0.3717(5) 0.1272(4) 1.0447(4) 0.0469(12) Uani 1 1 d .
C9 C 0.3782(6) 0.0551(5) 1.1195(4) 0.0668(17) Uani 1 1 d .
H9 H 0.4454 0.0623 1.1767 0.080 Uiso 1 1 calc R
C10 C 0.2864(6) -0.0265(5) 1.1098(5) 0.077(2) Uani 1 1 d .
H10 H 0.2937 -0.0742 1.1598 0.092 Uiso 1 1 calc R
C11 C 0.1856(6) -0.0382(4) 1.0282(5) 0.0657(16) Uani 1 1 d .
H11 H 0.1233 -0.0922 1.0231 0.079 Uiso 1 1 calc R
C12 C 0.1774(5) 0.0323(4) 0.9525(5) 0.0602(15) Uani 1 1 d .
H12 H 0.1090 0.0245 0.8963 0.072 Uiso 1 1 calc R
C13 C 0.2694(4) 0.1141(4) 0.9591(4) 0.0423(12) Uani 1 1 d .
C14 C 0.2534(5) 0.1838(4) 0.8706(4) 0.0480(13) Uani 1 1 d .
C15 C 0.4165(5) 0.0310(4) 0.6334(4) 0.0605(16) Uani 1 1 d .
H15 H 0.4809 0.0605 0.6890 0.073 Uiso 1 1 calc R
C16 C 0.4175(6) -0.0737(5) 0.5883(5) 0.0740(19) Uani 1 1 d .
H16 H 0.4804 -0.1138 0.6155 0.089 Uiso 1 1 calc R
C17 C 0.3268(6) -0.1157(4) 0.5054(5) 0.0682(18) Uani 1 1 d .
H17 H 0.3283 -0.1843 0.4742 0.082 Uiso 1 1 calc R
C18 C 0.2301(5) -0.0566(4) 0.4657(4) 0.0493(13) Uani 1 1 d .
C19 C 0.1306(6) -0.0966(4) 0.3803(4) 0.0619(16) Uani 1 1 d .
H19 H 0.1290 -0.1650 0.3472 0.074 Uiso 1 1 calc R
C20 C 0.0383(6) -0.0380(4) 0.3460(4) 0.0600(15) Uani 1 1 d .
H20 H -0.0263 -0.0666 0.2902 0.072 Uiso 1 1 calc R
C21 C 0.0387(5) 0.0686(4) 0.3949(4) 0.0435(12) Uani 1 1 d .
C22 C -0.0551(5) 0.1340(4) 0.3618(4) 0.0531(14) Uani 1 1 d .
H22 H -0.1213 0.1087 0.3061 0.064 Uiso 1 1 calc R
C23 C -0.0482(5) 0.2343(4) 0.4117(4) 0.0513(13) Uani 1 1 d .
H23 H -0.1087 0.2783 0.3891 0.062 Uiso 1 1 calc R
C24 C 0.0504(5) 0.2709(4) 0.4973(4) 0.0450(12) Uani 1 1 d .
H24 H 0.0530 0.3390 0.5313 0.054 Uiso 1 1 calc R
C25 C 0.1356(4) 0.1125(3) 0.4814(4) 0.0381(11) Uani 1 1 d .
C26 C 0.2338(4) 0.0476(3) 0.5170(3) 0.0365(11) Uani 1 1 d .
C27 C 0.3455(5) 0.3269(4) 0.4197(4) 0.0464(12) Uani 1 1 d .
H27 H 0.2616 0.3060 0.4018 0.056 Uiso 1 1 calc R
C28 C 0.4019(5) 0.3619(4) 0.3416(4) 0.0508(14) Uani 1 1 d .
H28 H 0.3557 0.3645 0.2737 0.061 Uiso 1 1 calc R
C29 C 0.5241(5) 0.3919(4) 0.3658(4) 0.0455(12) Uani 1 1 d .
H29 H 0.5629 0.4142 0.3145 0.055 Uiso 1 1 calc R
C30 C 0.5918(4) 0.3888(3) 0.4701(3) 0.0364(11) Uani 1 1 d .
C31 C 0.7203(4) 0.4184(4) 0.5000(4) 0.0445(12) Uani 1 1 d .
H31 H 0.7610 0.4415 0.4502 0.053 Uiso 1 1 calc R
C32 C 0.7847(5) 0.4136(4) 0.5999(4) 0.0458(12) Uani 1 1 d .
H32 H 0.8686 0.4344 0.6180 0.055 Uiso 1 1 calc R
C33 C 0.7247(4) 0.3769(4) 0.6777(4) 0.0376(11) Uani 1 1 d .
C34 C 0.7880(5) 0.3656(4) 0.7808(4) 0.0496(13) Uani 1 1 d .
H34 H 0.8724 0.3836 0.8016 0.060 Uiso 1 1 calc R
C35 C 0.7252(5) 0.3281(5) 0.8503(4) 0.0544(14) Uani 1 1 d .
H35 H 0.7665 0.3199 0.9186 0.065 Uiso 1 1 calc R
C36 C 0.6001(4) 0.3024(4) 0.8184(4) 0.0446(12) Uani 1 1 d .
H36 H 0.5584 0.2788 0.8672 0.053 Uiso 1 1 calc R
C37 C 0.5975(4) 0.3464(3) 0.6500(3) 0.0325(10) Uani 1 1 d .
C38 C 0.5291(4) 0.3530(3) 0.5437(3) 0.0312(10) Uani 1 1 d .
O1 O 0.8972(3) 0.4479(3) 1.3122(3) 0.0582(10) Uani 1 1 d .
O2 O 0.7303(2) 0.57200(17) 1.30189(18) 0.0448(8) Uani 1 1 d .
O3 O 0.9272(2) 0.62144(17) 1.24500(18) 0.0486(9) Uani 1 1 d R
H3' H 0.8896 0.6708 1.2155 0.073 Uiso 1 1 d R
O4 O 0.3387(4) 0.2015(3) 0.8267(3) 0.0626(11) Uani 1 1 d .
O5 O 0.1500(4) 0.2172(3) 0.8443(4) 0.0908(16) Uani 1 1 d .
O1W O 1.0762(5) 0.3599(5) 1.2325(4) 0.1111(17) Uani 1 1 d U
O2W O 0.0084(10) 0.2533(10) 0.9733(9) 0.106(3) Uani 0.50 1 d PU
O3W O 1.0860(12) 0.1631(10) 1.1630(10) 0.136(6) Uani 0.519(16) 1 d PU
O4W O 0.0418(12) 0.4503(11) 1.0381(10) 0.047(3) Uani 0.25 1 d PU
O5W O 0.0202(14) 0.3473(13) 1.0036(10) 0.056(4) Uani 0.25 1 d P
N1 N 0.3263(4) 0.0889(3) 0.5986(3) 0.0432(10) Uani 1 1 d .
N2 N 0.1408(3) 0.2113(3) 0.5320(3) 0.0354(9) Uani 1 1 d .
N3 N 0.4069(3) 0.3224(3) 0.5184(3) 0.0358(9) Uani 1 1 d .
N4 N 0.5360(3) 0.3098(3) 0.7212(3) 0.0363(9) Uani 1 1 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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 Cd1 O4 103.35(11) 2_667 .
O2 Cd1 N4 98.24(11) 2_667 .
O4 Cd1 N4 85.08(13) . .
O2 Cd1 N1 164.03(12) 2_667 .
O4 Cd1 N1 83.80(13) . .
N4 Cd1 N1 96.58(13) . .
O2 Cd1 N2 94.24(10) 2_667 .
O4 Cd1 N2 116.80(13) . .
N4 Cd1 N2 151.50(12) . .
N1 Cd1 N2 69.82(12) . .
O2 Cd1 N3 91.18(10) 2_667 .
O4 Cd1 N3 152.82(13) . .
N4 Cd1 N3 70.01(12) . .
N1 Cd1 N3 88.30(13) . .
N2 Cd1 N3 84.26(12) . .
O1 P1 O2 115.37(18) . .
O1 P1 O3 107.32(18) . .
O2 P1 O3 109.75(15) . .
O1 P1 C1 111.6(2) . .
O2 P1 C1 107.6(2) . .
O3 P1 C1 104.58(19) . .
C2 C1 P1 115.3(3) . .
C2 C1 H1A 108.5 . .
P1 C1 H1A 108.5 . .
C2 C1 H1B 108.5 . .
P1 C1 H1B 108.5 . .
H1A C1 H1B 107.5 . .
C3 C2 C7 117.8(5) . .
C3 C2 C1 121.0(5) . .
C7 C2 C1 121.1(5) . .
C2 C3 C4 121.0(5) . .
C2 C3 H3 119.5 . .
C4 C3 H3 119.5 . .
C3 C4 C5 121.5(5) . .
C3 C4 H4 119.2 . .
C5 C4 H4 119.2 . .
C6 C5 C4 117.5(5) . .
C6 C5 C8 121.2(4) . .
C4 C5 C8 121.2(5) . .
C5 C6 C7 120.6(5) . .
C5 C6 H6 119.7 . .
C7 C6 H6 119.7 . .
C2 C7 C6 121.5(5) . .
C2 C7 H7 119.3 . .
C6 C7 H7 119.3 . .
C9 C8 C13 118.1(5) . .
C9 C8 C5 117.6(5) . .
C13 C8 C5 124.2(4) . .
C10 C9 C8 121.1(5) . .
C10 C9 H9 119.4 . .
C8 C9 H9 119.4 . .
C11 C10 C9 121.0(5) . .
C11 C10 H10 119.5 . .
C9 C10 H10 119.5 . .
C10 C11 C12 118.9(6) . .
C10 C11 H11 120.6 . .
C12 C11 H11 120.6 . .
C13 C12 C11 121.4(5) . .
C13 C12 H12 119.3 . .
C11 C12 H12 119.3 . .
C12 C13 C8 119.4(4) . .
C12 C13 C14 117.1(4) . .
C8 C13 C14 123.5(4) . .
O4 C14 O5 124.1(5) . .
O4 C14 C13 119.6(5) . .
O5 C14 C13 116.2(5) . .
N1 C15 C16 121.7(5) . .
N1 C15 H15 119.2 . .
C16 C15 H15 119.2 . .
C17 C16 C15 119.5(5) . .
C17 C16 H16 120.3 . .
C15 C16 H16 120.3 . .
C16 C17 C18 120.5(5) . .
C16 C17 H17 119.7 . .
C18 C17 H17 119.7 . .
C17 C18 C19 123.4(5) . .
C17 C18 C26 116.7(5) . .
C19 C18 C26 119.8(5) . .
C20 C19 C18 121.6(5) . .
C20 C19 H19 119.2 . .
C18 C19 H19 119.2 . .
C19 C20 C21 120.6(5) . .
C19 C20 H20 119.7 . .
C21 C20 H20 119.7 . .
C22 C21 C25 116.6(4) . .
C22 C21 C20 123.1(5) . .
C25 C21 C20 120.3(4) . .
C23 C22 C21 119.8(5) . .
C23 C22 H22 120.1 . .
C21 C22 H22 120.1 . .
C22 C23 C24 119.8(5) . .
C22 C23 H23 120.1 . .
C24 C23 H23 120.1 . .
N2 C24 C23 122.5(5) . .
N2 C24 H24 118.7 . .
C23 C24 H24 118.7 . .
N2 C25 C21 123.4(4) . .
N2 C25 C26 118.5(4) . .
C21 C25 C26 118.0(4) . .
N1 C26 C18 122.0(4) . .
N1 C26 C25 118.3(4) . .
C18 C26 C25 119.7(4) . .
N3 C27 C28 122.8(5) . .
N3 C27 H27 118.6 . .
C28 C27 H27 118.6 . .
C29 C28 C27 119.6(5) . .
C29 C28 H28 120.2 . .
C27 C28 H28 120.2 . .
C28 C29 C30 119.0(4) . .
C28 C29 H29 120.5 . .
C30 C29 H29 120.5 . .
C38 C30 C29 118.1(4) . .
C38 C30 C31 120.3(4) . .
C29 C30 C31 121.6(4) . .
C32 C31 C30 121.1(4) . .
C32 C31 H31 119.5 . .
C30 C31 H31 119.5 . .
C31 C32 C33 120.6(5) . .
C31 C32 H32 119.7 . .
C33 C32 H32 119.7 . .
C37 C33 C34 117.6(4) . .
C37 C33 C32 119.5(4) . .
C34 C33 C32 122.9(5) . .
C35 C34 C33 119.7(5) . .
C35 C34 H34 120.1 . .
C33 C34 H34 120.1 . .
C34 C35 C36 119.4(4) . .
C34 C35 H35 120.3 . .
C36 C35 H35 120.3 . .
N4 C36 C35 123.3(4) . .
N4 C36 H36 118.3 . .
C35 C36 H36 118.3 . .
N4 C37 C33 121.8(4) . .
N4 C37 C38 118.6(4) . .
C33 C37 C38 119.6(4) . .
N3 C38 C30 122.4(4) . .
N3 C38 C37 118.7(4) . .
C30 C38 C37 118.9(4) . .
P1 O2 Cd1 134.50(13) . 2_667
P1 O3 H3' 109.2 . .
C14 O4 Cd1 125.8(3) . .
O2W O5W O4W 175.9(16) . .
C15 N1 C26 119.6(4) . .
C15 N1 Cd1 123.5(4) . .
C26 N1 Cd1 116.8(3) . .
C24 N2 C25 117.9(4) . .
C24 N2 Cd1 125.8(3) . .
C25 N2 Cd1 116.1(3) . .
C27 N3 C38 118.1(4) . .
C27 N3 Cd1 127.3(3) . .
C38 N3 Cd1 114.6(3) . .
C36 N4 C37 118.1(4) . .
C36 N4 Cd1 123.9(3) . .
C37 N4 Cd1 117.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.173(2) 2_667
Cd1 O4 2.324(3) .
Cd1 N4 2.342(4) .
Cd1 N1 2.384(4) .
Cd1 N2 2.396(4) .
Cd1 N3 2.455(3) .
P1 O1 1.487(3) .
P1 O2 1.506(2) .
P1 O3 1.593(3) .
P1 C1 1.804(5) .
C1 C2 1.501(7) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 C3 1.381(7) .
C2 C7 1.386(7) .
C3 C4 1.386(7) .
C3 H3 0.9300 .
C4 C5 1.396(6) .
C4 H4 0.9300 .
C5 C6 1.386(7) .
C5 C8 1.489(7) .
C6 C7 1.398(7) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.399(7) .
C8 C13 1.402(7) .
C9 C10 1.382(8) .
C9 H9 0.9300 .
C10 C11 1.361(8) .
C10 H10 0.9300 .
C11 C12 1.392(7) .
C11 H11 0.9300 .
C12 C13 1.392(7) .
C12 H12 0.9300 .
C13 C14 1.513(6) .
C14 O4 1.238(6) .
C14 O5 1.254(6) .
C15 N1 1.324(6) .
C15 C16 1.405(8) .
C15 H15 0.9300 .
C16 C17 1.346(8) .
C16 H16 0.9300 .
C17 C18 1.402(7) .
C17 H17 0.9300 .
C18 C19 1.416(8) .
C18 C26 1.418(6) .
C19 C20 1.346(7) .
C19 H19 0.9300 .
C20 C21 1.440(7) .
C20 H20 0.9300 .
C21 C22 1.411(7) .
C21 C25 1.419(7) .
C22 C23 1.364(7) .
C22 H22 0.9300 .
C23 C24 1.403(7) .
C23 H23 0.9300 .
C24 N2 1.339(5) .
C24 H24 0.9300 .
C25 N2 1.352(5) .
C25 C26 1.451(6) .
C26 N1 1.346(6) .
C27 N3 1.330(5) .
C27 C28 1.404(7) .
C27 H27 0.9300 .
C28 C29 1.353(7) .
C28 H28 0.9300 .
C29 C30 1.413(6) .
C29 H29 0.9300 .
C30 C38 1.401(6) .
C30 C31 1.420(7) .
C31 C32 1.355(6) .
C31 H31 0.9300 .
C32 C33 1.433(6) .
C32 H32 0.9300 .
C33 C37 1.407(6) .
C33 C34 1.405(6) .
C34 C35 1.366(7) .
C34 H34 0.9300 .
C35 C36 1.377(7) .
C35 H35 0.9300 .
C36 N4 1.331(5) .
C36 H36 0.9300 .
C37 N4 1.370(5) .
C37 C38 1.446(6) .
C38 N3 1.355(6) .
O2 Cd1 2.173(2) 2_667
O3 H3' 0.8589 .
O2W O5W 1.209(17) .
O4W O5W 1.33(2) .
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
O3 H3' O5 0.86 1.73 2.575(4) 165.9 2_667
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
O1 P1 C1 C2 65.6(5) . .
O2 P1 C1 C2 -62.0(5) . .
O3 P1 C1 C2 -178.6(4) . .
P1 C1 C2 C3 94.5(5) . .
P1 C1 C2 C7 -87.4(5) . .
C7 C2 C3 C4 -2.9(7) . .
C1 C2 C3 C4 175.2(4) . .
C2 C3 C4 C5 0.7(7) . .
C3 C4 C5 C6 2.4(7) . .
C3 C4 C5 C8 178.3(4) . .
C4 C5 C6 C7 -3.1(7) . .
C8 C5 C6 C7 -179.1(5) . .
C3 C2 C7 C6 2.1(7) . .
C1 C2 C7 C6 -176.0(5) . .
C5 C6 C7 C2 0.9(8) . .
C6 C5 C8 C9 51.7(7) . .
C4 C5 C8 C9 -124.1(5) . .
C6 C5 C8 C13 -131.2(5) . .
C4 C5 C8 C13 53.0(7) . .
C13 C8 C9 C10 -0.2(9) . .
C5 C8 C9 C10 177.0(6) . .
C8 C9 C10 C11 -1.3(10) . .
C9 C10 C11 C12 1.6(10) . .
C10 C11 C12 C13 -0.4(9) . .
C11 C12 C13 C8 -1.1(9) . .
C11 C12 C13 C14 178.0(5) . .
C9 C8 C13 C12 1.4(8) . .
C5 C8 C13 C12 -175.7(5) . .
C9 C8 C13 C14 -177.6(5) . .
C5 C8 C13 C14 5.3(8) . .
C12 C13 C14 O4 -130.3(5) . .
C8 C13 C14 O4 48.7(7) . .
C12 C13 C14 O5 47.3(7) . .
C8 C13 C14 O5 -133.7(5) . .
N1 C15 C16 C17 2.2(10) . .
C15 C16 C17 C18 -1.7(10) . .
C16 C17 C18 C19 -178.6(6) . .
C16 C17 C18 C26 0.1(9) . .
C17 C18 C19 C20 178.7(6) . .
C26 C18 C19 C20 0.0(9) . .
C18 C19 C20 C21 0.6(9) . .
C19 C20 C21 C22 179.6(5) . .
C19 C20 C21 C25 -1.2(8) . .
C25 C21 C22 C23 0.9(7) . .
C20 C21 C22 C23 -179.8(5) . .
C21 C22 C23 C24 -1.6(8) . .
C22 C23 C24 N2 1.1(8) . .
C22 C21 C25 N2 0.3(7) . .
C20 C21 C25 N2 -179.0(4) . .
C22 C21 C25 C26 -179.7(4) . .
C20 C21 C25 C26 1.0(7) . .
C17 C18 C26 N1 1.0(7) . .
C19 C18 C26 N1 179.8(5) . .
C17 C18 C26 C25 -178.9(5) . .
C19 C18 C26 C25 -0.1(7) . .
N2 C25 C26 N1 -0.4(6) . .
C21 C25 C26 N1 179.6(4) . .
N2 C25 C26 C18 179.6(4) . .
C21 C25 C26 C18 -0.4(6) . .
N3 C27 C28 C29 0.5(8) . .
C27 C28 C29 C30 -1.0(8) . .
C28 C29 C30 C38 0.9(7) . .
C28 C29 C30 C31 179.5(5) . .
C38 C30 C31 C32 -0.5(7) . .
C29 C30 C31 C32 -179.0(4) . .
C30 C31 C32 C33 0.9(7) . .
C31 C32 C33 C37 -0.5(7) . .
C31 C32 C33 C34 176.9(5) . .
C37 C33 C34 C35 -1.2(7) . .
C32 C33 C34 C35 -178.7(5) . .
C33 C34 C35 C36 -0.4(8) . .
C34 C35 C36 N4 1.7(8) . .
C34 C33 C37 N4 1.8(6) . .
C32 C33 C37 N4 179.4(4) . .
C34 C33 C37 C38 -177.8(4) . .
C32 C33 C37 C38 -0.3(6) . .
C29 C30 C38 N3 -0.4(6) . .
C31 C30 C38 N3 -179.0(4) . .
C29 C30 C38 C37 178.3(4) . .
C31 C30 C38 C37 -0.3(6) . .
N4 C37 C38 N3 -0.3(6) . .
C33 C37 C38 N3 179.4(4) . .
N4 C37 C38 C30 -179.0(4) . .
C33 C37 C38 C30 0.7(6) . .
O1 P1 O2 Cd1 134.4(2) . 2_667
O3 P1 O2 Cd1 13.0(3) . 2_667
C1 P1 O2 Cd1 -100.2(3) . 2_667
O5 C14 O4 Cd1 -13.2(8) . .
C13 C14 O4 Cd1 164.2(3) . .
O2 Cd1 O4 C14 64.5(4) 2_667 .
N4 Cd1 O4 C14 161.8(4) . .
N1 Cd1 O4 C14 -101.0(4) . .
N2 Cd1 O4 C14 -37.4(5) . .
N3 Cd1 O4 C14 -175.0(4) . .
C16 C15 N1 C26 -1.1(8) . .
C16 C15 N1 Cd1 -177.2(4) . .
C18 C26 N1 C15 -0.6(7) . .
C25 C26 N1 C15 179.4(4) . .
C18 C26 N1 Cd1 175.8(3) . .
C25 C26 N1 Cd1 -4.3(5) . .
O2 Cd1 N1 C15 -175.2(4) 2_667 .
O4 Cd1 N1 C15 -57.5(4) . .
N4 Cd1 N1 C15 26.8(4) . .
N2 Cd1 N1 C15 -179.0(4) . .
N3 Cd1 N1 C15 96.4(4) . .
O2 Cd1 N1 C26 8.6(6) 2_667 .
O4 Cd1 N1 C26 126.3(3) . .
N4 Cd1 N1 C26 -149.4(3) . .
N2 Cd1 N1 C26 4.8(3) . .
N3 Cd1 N1 C26 -79.7(3) . .
C23 C24 N2 C25 0.2(7) . .
C23 C24 N2 Cd1 173.9(4) . .
C21 C25 N2 C24 -0.9(7) . .
C26 C25 N2 C24 179.1(4) . .
C21 C25 N2 Cd1 -175.3(3) . .
C26 C25 N2 Cd1 4.8(5) . .
O2 Cd1 N2 C24 2.3(4) 2_667 .
O4 Cd1 N2 C24 109.6(4) . .
N4 Cd1 N2 C24 -113.7(4) . .
N1 Cd1 N2 C24 -178.8(4) . .
N3 Cd1 N2 C24 -88.5(4) . .
O2 Cd1 N2 C25 176.2(3) 2_667 .
O4 Cd1 N2 C25 -76.6(3) . .
N4 Cd1 N2 C25 60.2(4) . .
N1 Cd1 N2 C25 -4.9(3) . .
N3 Cd1 N2 C25 85.4(3) . .
C28 C27 N3 C38 0.0(7) . .
C28 C27 N3 Cd1 177.7(4) . .
C30 C38 N3 C27 -0.1(6) . .
C37 C38 N3 C27 -178.7(4) . .
C30 C38 N3 Cd1 -178.0(3) . .
C37 C38 N3 Cd1 3.3(5) . .
O2 Cd1 N3 C27 -82.9(4) 2_667 .
O4 Cd1 N3 C27 154.0(4) . .
N4 Cd1 N3 C27 178.8(4) . .
N1 Cd1 N3 C27 81.2(4) . .
N2 Cd1 N3 C27 11.3(4) . .
O2 Cd1 N3 C38 94.9(3) 2_667 .
O4 Cd1 N3 C38 -28.2(5) . .
N4 Cd1 N3 C38 -3.5(3) . .
N1 Cd1 N3 C38 -101.1(3) . .
N2 Cd1 N3 C38 -171.0(3) . .
C35 C36 N4 C37 -1.1(7) . .
C35 C36 N4 Cd1 -178.9(4) . .
C33 C37 N4 C36 -0.7(6) . .
C38 C37 N4 C36 179.0(4) . .
C33 C37 N4 Cd1 177.2(3) . .
C38 C37 N4 Cd1 -3.1(5) . .
O2 Cd1 N4 C36 92.9(4) 2_667 .
O4 Cd1 N4 C36 -9.9(4) . .
N1 Cd1 N4 C36 -93.0(4) . .
N2 Cd1 N4 C36 -152.0(3) . .
N3 Cd1 N4 C36 -178.8(4) . .
O2 Cd1 N4 C37 -84.8(3) 2_667 .
O4 Cd1 N4 C37 172.4(3) . .
N1 Cd1 N4 C37 89.2(3) . .
N2 Cd1 N4 C37 30.2(4) . .
N3 Cd1 N4 C37 3.4(3) . .
