#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:07:12 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179652 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/05/4510557.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_4510557
loop_
_publ_author_name
'Liu, Lu'
'Ding, Jie'
'Huang, Chao'
'Li, Ming'
'Hou, Hongwei'
'Fan, Yaoting'
_publ_section_title
;
 Polynuclear CdIIPolymers: Crystal Structures, Topologies, and the
 Photodegradation for Organic Dye Contaminants
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3035
_journal_paper_doi               10.1021/cg500295r
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         '2(C52 H30 Cd3 N2 O15), 3(O)'
_chemical_formula_sum            'C104 H78 Cd6 N4 O33'
_chemical_formula_weight         2586.10
_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                95.54(3)
_cell_angle_beta                 99.90(3)
_cell_angle_gamma                103.17(3)
_cell_formula_units_Z            1
_cell_length_a                   9.3011(19)
_cell_length_b                   13.991(3)
_cell_length_c                   19.562(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2417.2(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18203
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    1.385
_exptl_absorpt_correction_T_max  0.8192
_exptl_absorpt_correction_T_min  0.7692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1282
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.228
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         8968
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0573P)²+1.5559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1044
_reflns_number_gt                7222
_reflns_number_total             8968
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500295r_si_002.cif
_cod_data_source_block           complex_4
_cod_depositor_comments
'Adding full bibliography for 4510554--4510557.cif.'
_cod_original_cell_volume        2417.1(8)
_cod_database_code               4510557
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 0.18594(4) -0.47565(2) 0.968520(15) 0.04071(9) Uani 1 1 d .
Cd2 Cd 0.10160(4) 0.40488(2) 0.653299(17) 0.04489(10) Uani 1 1 d .
Cd3 Cd 0.36572(5) 0.59183(2) 0.507323(19) 0.05641(11) Uani 1 1 d .
O1 O -0.2188(6) -0.3714(3) 1.0020(3) 0.0837(13) Uani 1 1 d .
O2 O -0.0428(4) -0.4205(2) 0.95955(19) 0.0596(9) Uani 1 1 d .
O3 O 0.0245(5) -0.5617(3) 0.8662(2) 0.0754(11) Uani 1 1 d .
O4 O -0.4368(5) -0.4504(2) 0.57512(19) 0.0654(10) Uani 1 1 d .
O5 O -0.2170(5) -0.4461(3) 0.54515(19) 0.0687(10) Uani 1 1 d .
O6 O 0.0462(5) 0.2351(2) 0.65692(18) 0.0681(11) Uani 1 1 d .
O7 O 0.1118(4) 0.3294(2) 0.75896(18) 0.0590(9) Uani 1 1 d .
O8 O 0.3388(5) 0.4033(3) 0.6338(2) 0.0730(11) Uani 1 1 d .
O9 O -0.0056(6) 0.3784(4) 0.5370(2) 0.0835(13) Uani 1 1 d .
O10 O 0.2140(5) 0.5604(2) 0.6949(2) 0.0695(11) Uani 1 1 d .
O11 O 0.2478(5) 0.6096(3) 0.5942(2) 0.0708(11) Uani 1 1 d .
O12 O 0.6500(5) 1.2540(3) 0.5194(2) 0.0749(11) Uani 1 1 d .
O13 O 0.4609(5) 1.3047(3) 0.5456(2) 0.0754(12) Uani 1 1 d .
O14 O 0.7716(5) 1.3660(3) 0.9261(2) 0.0721(11) Uani 1 1 d .
O15 O 0.6739(5) 1.3063(3) 1.0123(2) 0.0761(12) Uani 1 1 d .
O16 O 0.0000 0.0000 0.5000 0.406(18) Uani 1 2 d S
O17 O 0.9249(18) 0.1614(13) 0.5119(6) 0.340(10) Uani 1 1 d .
N1 N 0.3731(5) -0.4913(3) 0.9052(2) 0.0585(10) Uani 1 1 d .
N2 N 0.8878(5) -0.5659(3) 0.6881(2) 0.0572(10) Uani 1 1 d .
C1 C -0.1179(6) -0.3581(3) 0.9673(2) 0.0517(11) Uani 1 1 d .
C2 C -0.0902(6) -0.2671(3) 0.9320(2) 0.0467(10) Uani 1 1 d .
C3 C -0.1726(7) -0.1975(4) 0.9409(3) 0.0589(13) Uani 1 1 d .
H3 H -0.2423 -0.2064 0.9701 0.071 Uiso 1 1 calc R
C4 C -0.1518(7) -0.1149(4) 0.9068(3) 0.0584(13) Uani 1 1 d .
H4 H -0.2058 -0.0677 0.9139 0.070 Uiso 1 1 calc R
C5 C -0.0512(5) -0.1021(3) 0.8622(2) 0.0460(10) Uani 1 1 d .
C6 C 0.0305(6) -0.1718(4) 0.8528(3) 0.0545(11) Uani 1 1 d .
H6 H 0.0979 -0.1639 0.8225 0.065 Uiso 1 1 calc R
C7 C 0.0126(6) -0.2536(3) 0.8884(3) 0.0533(11) Uani 1 1 d .
H7 H 0.0698 -0.2992 0.8828 0.064 Uiso 1 1 calc R
C8 C -0.0274(5) -0.0145(3) 0.8239(2) 0.0454(10) Uani 1 1 d .
C9 C 0.0257(6) 0.0804(3) 0.8630(3) 0.0552(12) Uani 1 1 d .
H9 H 0.0398 0.0871 0.9116 0.066 Uiso 1 1 calc R
C10 C 0.0573(6) 0.1641(3) 0.8306(2) 0.0530(11) Uani 1 1 d .
H10 H 0.0923 0.2264 0.8573 0.064 Uiso 1 1 calc R
C11 C 0.0366(5) 0.1547(3) 0.7583(2) 0.0468(10) Uani 1 1 d .
C12 C -0.0174(5) 0.0607(3) 0.7188(2) 0.0458(10) Uani 1 1 d .
H12 H -0.0322 0.0548 0.6702 0.055 Uiso 1 1 calc R
C13 C -0.0498(5) -0.0245(3) 0.7508(2) 0.0421(9) Uani 1 1 d .
C14 C -0.1128(5) -0.1232(3) 0.7060(2) 0.0436(9) Uani 1 1 d .
C15 C -0.0353(6) -0.1583(4) 0.6600(3) 0.0664(15) Uani 1 1 d .
H15 H 0.0580 -0.1199 0.6561 0.080 Uiso 1 1 calc R
C16 C -0.0930(7) -0.2498(4) 0.6192(3) 0.0691(16) Uani 1 1 d .
H16 H -0.0362 -0.2733 0.5898 0.083 Uiso 1 1 calc R
C17 C -0.2338(5) -0.3070(3) 0.6215(2) 0.0458(10) Uani 1 1 d .
C18 C -0.3137(6) -0.2715(3) 0.6672(3) 0.0533(11) Uani 1 1 d .
H18 H -0.4087 -0.3089 0.6695 0.064 Uiso 1 1 calc R
C19 C -0.2541(5) -0.1810(3) 0.7095(3) 0.0493(10) Uani 1 1 d .
H19 H -0.3087 -0.1585 0.7404 0.059 Uiso 1 1 calc R
C20 C -0.2991(7) -0.4068(3) 0.5776(2) 0.0555(12) Uani 1 1 d .
C21 C 0.0679(6) 0.2447(3) 0.7227(2) 0.0487(10) Uani 1 1 d .
C22 C 0.2553(5) 0.6263(3) 0.6584(3) 0.0490(10) Uani 1 1 d .
C23 C 0.3140(5) 0.7302(3) 0.6972(2) 0.0436(9) Uani 1 1 d .
C24 C 0.3323(6) 0.7444(3) 0.7691(3) 0.0527(11) Uani 1 1 d .
H24 H 0.3049 0.6903 0.7925 0.063 Uiso 1 1 calc R
C25 C 0.3909(6) 0.8381(4) 0.8070(3) 0.0547(11) Uani 1 1 d .
H25 H 0.4061 0.8461 0.8557 0.066 Uiso 1 1 calc R
C26 C 0.4273(5) 0.9206(3) 0.7728(3) 0.0485(10) Uani 1 1 d .
C27 C 0.4053(5) 0.9076(3) 0.6999(2) 0.0452(10) Uani 1 1 d .
C28 C 0.3502(5) 0.8115(3) 0.6623(2) 0.0449(9) Uani 1 1 d .
H28 H 0.3378 0.8024 0.6138 0.054 Uiso 1 1 calc R
C29 C 0.4364(5) 0.9924(3) 0.6589(2) 0.0470(10) Uani 1 1 d .
C30 C 0.5377(7) 0.9973(4) 0.6148(3) 0.0605(13) Uani 1 1 d .
H30 H 0.5846 0.9459 0.6090 0.073 Uiso 1 1 calc R
C31 C 0.5709(7) 1.0778(4) 0.5790(3) 0.0628(14) Uani 1 1 d .
H31 H 0.6427 1.0810 0.5510 0.075 Uiso 1 1 calc R
C32 C 0.4978(6) 1.1539(3) 0.5845(2) 0.0521(11) Uani 1 1 d .
C33 C 0.3917(6) 1.1472(3) 0.6270(3) 0.0596(13) Uani 1 1 d .
H33 H 0.3394 1.1963 0.6301 0.072 Uiso 1 1 calc R
C34 C 0.3625(6) 1.0684(3) 0.6649(3) 0.0574(12) Uani 1 1 d .
H34 H 0.2936 1.0661 0.6944 0.069 Uiso 1 1 calc R
C35 C 0.5380(7) 1.2418(3) 0.5476(3) 0.0569(12) Uani 1 1 d .
C36 C 0.4957(5) 1.0189(3) 0.8172(3) 0.0510(11) Uani 1 1 d .
C37 C 0.6249(6) 1.0832(3) 0.8062(3) 0.0544(12) Uani 1 1 d .
H37 H 0.6697 1.0656 0.7695 0.065 Uiso 1 1 calc R
C38 C 0.6874(6) 1.1723(3) 0.8488(3) 0.0566(12) Uani 1 1 d .
H38 H 0.7720 1.2152 0.8397 0.068 Uiso 1 1 calc R
C39 C 0.6262(6) 1.1989(4) 0.9049(3) 0.0583(12) Uani 1 1 d .
C40 C 0.5004(8) 1.1353(5) 0.9178(4) 0.083(2) Uani 1 1 d .
H40 H 0.4587 1.1521 0.9558 0.099 Uiso 1 1 calc R
C41 C 0.4350(7) 1.0452(4) 0.8738(3) 0.0758(18) Uani 1 1 d .
H41 H 0.3499 1.0027 0.8828 0.091 Uiso 1 1 calc R
C42 C 0.6948(6) 1.2970(4) 0.9509(3) 0.0601(13) Uani 1 1 d .
C43 C 0.4573(7) -0.4164(4) 0.8822(3) 0.0650(14) Uani 1 1 d .
H43 H 0.4521 -0.3525 0.8976 0.078 Uiso 1 1 calc R
C44 C 0.5525(7) -0.4278(4) 0.8368(3) 0.0656(14) Uani 1 1 d .
H44 H 0.6085 -0.3724 0.8222 0.079 Uiso 1 1 calc R
C45 C 0.5647(6) -0.5208(4) 0.8133(3) 0.0524(11) Uani 1 1 d .
C46 C 0.4770(6) -0.6001(4) 0.8373(3) 0.0642(14) Uani 1 1 d .
H46 H 0.4808 -0.6647 0.8231 0.077 Uiso 1 1 calc R
C47 C 0.3854(6) -0.5820(4) 0.8820(3) 0.0634(14) Uani 1 1 d .
H47 H 0.3278 -0.6361 0.8973 0.076 Uiso 1 1 calc R
C48 C 0.6727(6) -0.5361(4) 0.7677(2) 0.0509(10) Uani 1 1 d .
C49 C 0.7870(7) -0.4583(4) 0.7591(3) 0.0613(13) Uani 1 1 d .
H49 H 0.7945 -0.3942 0.7799 0.074 Uiso 1 1 calc R
C50 C 0.8895(7) -0.4762(4) 0.7198(3) 0.0628(13) Uani 1 1 d .
H50 H 0.9651 -0.4225 0.7149 0.075 Uiso 1 1 calc R
C51 C 0.7744(6) -0.6401(4) 0.6963(3) 0.0646(14) Uani 1 1 d .
H51 H 0.7676 -0.7032 0.6739 0.078 Uiso 1 1 calc R
C52 C 0.6690(7) -0.6297(4) 0.7347(3) 0.0675(14) Uani 1 1 d .
H52 H 0.5948 -0.6847 0.7390 0.081 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
O3 Cd1 N1 83.40(16) . .
O3 Cd1 O1 87.65(18) . 2_547
N1 Cd1 O1 81.62(15) . 2_547
O3 Cd1 O14 149.47(15) . 2_667
N1 Cd1 O14 124.04(16) . 2_667
O1 Cd1 O14 107.82(16) 2_547 2_667
O3 Cd1 O15 127.12(17) . 2_667
N1 Cd1 O15 81.05(14) . 2_667
O1 Cd1 O15 138.49(18) 2_547 2_667
O14 Cd1 O15 55.03(14) 2_667 2_667
O3 Cd1 O2 72.84(14) . .
N1 Cd1 O2 140.99(14) . .
O1 Cd1 O2 126.50(14) 2_547 .
O14 Cd1 O2 76.85(14) 2_667 .
O15 Cd1 O2 89.04(14) 2_667 .
O3 Cd1 O2 91.42(15) . 2_547
N1 Cd1 O2 135.30(13) . 2_547
O1 Cd1 O2 53.76(13) 2_547 2_547
O14 Cd1 O2 78.07(13) 2_667 2_547
O15 Cd1 O2 133.03(13) 2_667 2_547
O2 Cd1 O2 76.92(12) . 2_547
O3 Cd1 C42 146.06(17) . 2_667
N1 Cd1 C42 102.85(16) . 2_667
O1 Cd1 C42 126.14(19) 2_547 2_667
O14 Cd1 C42 27.57(16) 2_667 2_667
O15 Cd1 C42 27.47(16) 2_667 2_667
O2 Cd1 C42 82.56(15) . 2_667
O2 Cd1 C42 105.63(15) 2_547 2_667
O3 Cd1 C1 89.37(16) . 2_547
N1 Cd1 C1 108.31(15) . 2_547
O1 Cd1 C1 26.73(15) 2_547 2_547
O14 Cd1 C1 93.36(14) 2_667 2_547
O15 Cd1 C1 143.47(15) 2_667 2_547
O2 Cd1 C1 102.02(14) . 2_547
O2 Cd1 C1 27.03(14) 2_547 2_547
C42 Cd1 C1 118.94(16) 2_667 2_547
O10 Cd2 O9 114.33(17) . .
O10 Cd2 O8 82.05(15) . .
O9 Cd2 O8 93.96(17) . .
O10 Cd2 N2 87.38(16) . 1_465
O9 Cd2 N2 93.66(17) . 1_465
O8 Cd2 N2 168.84(15) . 1_465
O10 Cd2 O6 154.32(16) . .
O9 Cd2 O6 90.65(16) . .
O8 Cd2 O6 90.71(15) . .
N2 Cd2 O6 97.34(15) 1_465 .
O10 Cd2 O7 101.44(13) . .
O9 Cd2 O7 143.37(14) . .
O8 Cd2 O7 98.67(15) . .
N2 Cd2 O7 79.85(15) 1_465 .
O6 Cd2 O7 55.16(12) . .
O10 Cd2 C21 128.59(15) . .
O9 Cd2 C21 117.05(16) . .
O8 Cd2 C21 95.96(15) . .
N2 Cd2 C21 87.81(15) 1_465 .
O6 Cd2 C21 27.50(13) . .
O7 Cd2 C21 27.67(12) . .
O11 Cd3 O5 96.99(15) . 2_556
O11 Cd3 O12 90.50(15) . 2_676
O5 Cd3 O12 127.15(17) 2_556 2_676
O11 Cd3 O4 94.31(16) . 1_665
O5 Cd3 O4 103.44(14) 2_556 1_665
O12 Cd3 O4 128.15(15) 2_676 1_665
O11 Cd3 O13 136.74(14) . 2_676
O5 Cd3 O13 123.99(15) 2_556 2_676
O12 Cd3 O13 55.24(14) 2_676 2_676
O4 Cd3 O13 89.37(15) 1_665 2_676
O11 Cd3 C35 115.22(15) . 2_676
O5 Cd3 C35 129.55(15) 2_556 2_676
O12 Cd3 C35 27.51(16) 2_676 2_676
O4 Cd3 C35 111.15(16) 1_665 2_676
O13 Cd3 C35 27.80(15) 2_676 2_676
C1 O1 Cd1 95.2(3) . 2_547
C1 O2 Cd1 154.6(3) . .
C1 O2 Cd1 89.7(3) . 2_547
Cd1 O2 Cd1 103.08(12) . 2_547
C20 O4 Cd3 122.8(3) . 1_445
C20 O5 Cd3 104.6(3) . 2_556
C21 O6 Cd2 93.9(3) . .
C21 O7 Cd2 89.9(3) . .
C22 O10 Cd2 124.8(3) . .
C22 O11 Cd3 148.0(4) . .
C35 O12 Cd3 94.0(3) . 2_676
C35 O13 Cd3 90.9(3) . 2_676
C42 O14 Cd1 91.6(3) . 2_667
C42 O15 Cd1 90.7(3) . 2_667
C43 N1 C47 115.9(5) . .
C43 N1 Cd1 124.0(4) . .
C47 N1 Cd1 119.5(3) . .
C51 N2 C50 114.9(4) . .
C51 N2 Cd2 122.0(3) . 1_645
C50 N2 Cd2 120.4(4) . 1_645
O1 C1 O2 121.3(4) . .
O1 C1 C2 119.0(5) . .
O2 C1 C2 119.7(5) . .
O1 C1 Cd1 58.0(3) . 2_547
O2 C1 Cd1 63.2(2) . 2_547
C2 C1 Cd1 176.6(4) . 2_547
C7 C2 C3 119.4(4) . .
C7 C2 C1 120.7(4) . .
C3 C2 C1 119.8(4) . .
C4 C3 C2 120.3(5) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C5 C4 C3 120.3(5) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
C4 C5 C6 119.4(4) . .
C4 C5 C8 121.7(4) . .
C6 C5 C8 118.9(4) . .
C7 C6 C5 120.4(5) . .
C7 C6 H6 119.8 . .
C5 C6 H6 119.8 . .
C2 C7 C6 120.1(5) . .
C2 C7 H7 120.0 . .
C6 C7 H7 120.0 . .
C13 C8 C9 119.3(4) . .
C13 C8 C5 122.1(4) . .
C9 C8 C5 118.5(4) . .
C10 C9 C8 121.2(4) . .
C10 C9 H9 119.4 . .
C8 C9 H9 119.4 . .
C9 C10 C11 119.7(4) . .
C9 C10 H10 120.1 . .
C11 C10 H10 120.1 . .
C10 C11 C12 119.6(4) . .
C10 C11 C21 120.2(4) . .
C12 C11 C21 120.2(4) . .
C11 C12 C13 121.3(4) . .
C11 C12 H12 119.3 . .
C13 C12 H12 119.3 . .
C8 C13 C12 118.8(4) . .
C8 C13 C14 121.9(4) . .
C12 C13 C14 119.3(4) . .
C15 C14 C19 118.4(4) . .
C15 C14 C13 121.3(4) . .
C19 C14 C13 120.4(4) . .
C14 C15 C16 121.1(5) . .
C14 C15 H15 119.4 . .
C16 C15 H15 119.4 . .
C17 C16 C15 121.0(5) . .
C17 C16 H16 119.5 . .
C15 C16 H16 119.5 . .
C16 C17 C18 118.2(4) . .
C16 C17 C20 122.0(4) . .
C18 C17 C20 119.8(4) . .
C19 C18 C17 120.8(4) . .
C19 C18 H18 119.6 . .
C17 C18 H18 119.6 . .
C18 C19 C14 120.5(4) . .
C18 C19 H19 119.8 . .
C14 C19 H19 119.8 . .
O5 C20 O4 121.5(4) . .
O5 C20 C17 119.5(5) . .
O4 C20 C17 118.9(5) . .
O6 C21 O7 120.9(4) . .
O6 C21 C11 119.5(4) . .
O7 C21 C11 119.6(4) . .
O6 C21 Cd2 58.6(2) . .
O7 C21 Cd2 62.4(2) . .
C11 C21 Cd2 175.5(4) . .
O11 C22 O10 123.6(4) . .
O11 C22 C23 120.8(4) . .
O10 C22 C23 115.6(4) . .
C24 C23 C28 119.4(4) . .
C24 C23 C22 118.8(4) . .
C28 C23 C22 121.8(4) . .
C23 C24 C25 120.8(4) . .
C23 C24 H24 119.6 . .
C25 C24 H24 119.6 . .
C24 C25 C26 120.5(5) . .
C24 C25 H25 119.8 . .
C26 C25 H25 119.8 . .
C27 C26 C25 119.2(4) . .
C27 C26 C36 123.2(4) . .
C25 C26 C36 117.6(4) . .
C26 C27 C28 119.5(4) . .
C26 C27 C29 122.7(4) . .
C28 C27 C29 117.8(4) . .
C23 C28 C27 120.5(4) . .
C23 C28 H28 119.7 . .
C27 C28 H28 119.7 . .
C30 C29 C34 118.8(4) . .
C30 C29 C27 121.0(4) . .
C34 C29 C27 120.2(4) . .
C29 C30 C31 121.0(5) . .
C29 C30 H30 119.5 . .
C31 C30 H30 119.5 . .
C32 C31 C30 120.7(5) . .
C32 C31 H31 119.7 . .
C30 C31 H31 119.7 . .
C31 C32 C33 118.3(5) . .
C31 C32 C35 120.3(5) . .
C33 C32 C35 121.4(5) . .
C34 C33 C32 120.9(5) . .
C34 C33 H33 119.5 . .
C32 C33 H33 119.5 . .
C33 C34 C29 120.2(5) . .
C33 C34 H34 119.9 . .
C29 C34 H34 119.9 . .
O12 C35 O13 119.5(5) . .
O12 C35 C32 120.0(5) . .
O13 C35 C32 120.4(5) . .
O12 C35 Cd3 58.5(3) . 2_676
O13 C35 Cd3 61.3(3) . 2_676
C32 C35 Cd3 174.0(4) . 2_676
C37 C36 C41 118.2(4) . .
C37 C36 C26 122.1(4) . .
C41 C36 C26 119.5(4) . .
C38 C37 C36 121.0(4) . .
C38 C37 H37 119.5 . .
C36 C37 H37 119.5 . .
C37 C38 C39 120.8(5) . .
C37 C38 H38 119.6 . .
C39 C38 H38 119.6 . .
C40 C39 C38 119.2(4) . .
C40 C39 C42 120.5(5) . .
C38 C39 C42 120.3(5) . .
C39 C40 C41 120.2(5) . .
C39 C40 H40 119.9 . .
C41 C40 H40 119.9 . .
C36 C41 C40 120.7(5) . .
C36 C41 H41 119.7 . .
C40 C41 H41 119.7 . .
O15 C42 O14 122.6(5) . .
O15 C42 C39 118.7(5) . .
O14 C42 C39 118.6(5) . .
O15 C42 Cd1 61.9(3) . 2_667
O14 C42 Cd1 60.8(3) . 2_667
C39 C42 Cd1 178.6(4) . 2_667
N1 C43 C44 123.7(5) . .
N1 C43 H43 118.1 . .
C44 C43 H43 118.1 . .
C45 C44 C43 120.1(5) . .
C45 C44 H44 119.9 . .
C43 C44 H44 119.9 . .
C44 C45 C46 116.7(5) . .
C44 C45 C48 121.9(5) . .
C46 C45 C48 121.3(5) . .
C47 C46 C45 119.3(5) . .
C47 C46 H46 120.4 . .
C45 C46 H46 120.4 . .
N1 C47 C46 124.3(5) . .
N1 C47 H47 117.8 . .
C46 C47 H47 117.8 . .
C49 C48 C52 116.7(5) . .
C49 C48 C45 121.2(4) . .
C52 C48 C45 122.0(5) . .
C50 C49 C48 119.6(5) . .
C50 C49 H49 120.2 . .
C48 C49 H49 120.2 . .
N2 C50 C49 124.4(5) . .
N2 C50 H50 117.8 . .
C49 C50 H50 117.8 . .
N2 C51 C52 124.9(5) . .
N2 C51 H51 117.6 . .
C52 C51 H51 117.6 . .
C51 C52 C48 119.5(5) . .
C51 C52 H52 120.2 . .
C48 C52 H52 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O3 2.320(4) .
Cd1 N1 2.340(4) .
Cd1 O1 2.341(4) 2_547
Cd1 O14 2.365(4) 2_667
Cd1 O15 2.388(4) 2_667
Cd1 O2 2.408(4) .
Cd1 O2 2.454(4) 2_547
Cd1 C42 2.709(5) 2_667
Cd1 C1 2.748(5) 2_547
Cd2 O10 2.194(3) .
Cd2 O9 2.279(4) .
Cd2 O8 2.307(4) .
Cd2 N2 2.317(4) 1_465
Cd2 O6 2.324(3) .
Cd2 O7 2.407(3) .
Cd2 C21 2.717(5) .
Cd3 O11 2.199(4) .
Cd3 O5 2.224(4) 2_556
Cd3 O12 2.299(4) 2_676
Cd3 O4 2.300(4) 1_665
Cd3 O13 2.360(4) 2_676
Cd3 C35 2.690(5) 2_676
O1 C1 1.241(7) .
O1 Cd1 2.341(4) 2_547
O2 C1 1.249(6) .
O2 Cd1 2.454(4) 2_547
O4 C20 1.277(7) .
O4 Cd3 2.300(4) 1_445
O5 C20 1.256(7) .
O5 Cd3 2.224(4) 2_556
O6 C21 1.258(6) .
O7 C21 1.262(5) .
O10 C22 1.252(6) .
O11 C22 1.242(6) .
O12 C35 1.246(7) .
O12 Cd3 2.299(4) 2_676
O13 C35 1.255(7) .
O13 Cd3 2.360(4) 2_676
O14 C42 1.254(7) .
O14 Cd1 2.365(4) 2_667
O15 C42 1.249(7) .
O15 Cd1 2.388(4) 2_667
N1 C43 1.323(7) .
N1 C47 1.344(7) .
N2 C51 1.344(7) .
N2 C50 1.341(7) .
N2 Cd2 2.317(4) 1_645
C1 C2 1.498(6) .
C1 Cd1 2.748(5) 2_547
C2 C7 1.381(7) .
C2 C3 1.386(7) .
C3 C4 1.383(7) .
C3 H3 0.9300 .
C4 C5 1.379(7) .
C4 H4 0.9300 .
C5 C6 1.384(7) .
C5 C8 1.491(6) .
C6 C7 1.388(6) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C13 1.398(6) .
C8 C9 1.403(6) .
C9 C10 1.380(6) .
C9 H9 0.9300 .
C10 C11 1.384(7) .
C10 H10 0.9300 .
C11 C12 1.395(6) .
C11 C21 1.492(6) .
C12 C13 1.395(6) .
C12 H12 0.9300 .
C13 C14 1.497(6) .
C14 C15 1.367(7) .
C14 C19 1.394(6) .
C15 C16 1.380(7) .
C15 H15 0.9300 .
C16 C17 1.380(7) .
C16 H16 0.9300 .
C17 C18 1.381(7) .
C17 C20 1.503(6) .
C18 C19 1.384(6) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C22 C23 1.507(6) .
C23 C24 1.378(7) .
C23 C28 1.388(6) .
C24 C25 1.383(7) .
C24 H24 0.9300 .
C25 C26 1.395(7) .
C25 H25 0.9300 .
C26 C27 1.394(7) .
C26 C36 1.493(6) .
C27 C28 1.405(6) .
C27 C29 1.498(6) .
C28 H28 0.9300 .
C29 C30 1.377(7) .
C29 C34 1.397(7) .
C30 C31 1.387(7) .
C30 H30 0.9300 .
C31 C32 1.392(7) .
C31 H31 0.9300 .
C32 C33 1.389(7) .
C32 C35 1.493(7) .
C33 C34 1.390(7) .
C33 H33 0.9300 .
C34 H34 0.9300 .
C35 Cd3 2.690(5) 2_676
C36 C37 1.390(7) .
C36 C41 1.382(7) .
C37 C38 1.375(7) .
C37 H37 0.9300 .
C38 C39 1.378(7) .
C38 H38 0.9300 .
C39 C40 1.376(8) .
C39 C42 1.505(6) .
C40 C41 1.399(7) .
C40 H40 0.9300 .
C41 H41 0.9300 .
C42 Cd1 2.709(5) 2_667
C43 C44 1.380(8) .
C43 H43 0.9300 .
C44 C45 1.374(7) .
C44 H44 0.9300 .
C45 C46 1.392(7) .
C45 C48 1.491(7) .
C46 C47 1.366(8) .
C46 H46 0.9300 .
C47 H47 0.9300 .
C48 C49 1.383(7) .
C48 C52 1.392(7) .
C49 C50 1.373(7) .
C49 H49 0.9300 .
C50 H50 0.9300 .
C51 C52 1.358(8) .
C51 H51 0.9300 .
C52 H52 0.9300 .
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
O3 Cd1 O2 C1 -145.8(8) . .
N1 Cd1 O2 C1 -90.7(8) . .
O1 Cd1 O2 C1 140.5(7) 2_547 .
O14 Cd1 O2 C1 37.9(8) 2_667 .
O15 Cd1 O2 C1 -16.3(8) 2_667 .
O2 Cd1 O2 C1 118.5(8) 2_547 .
C42 Cd1 O2 C1 10.5(8) 2_667 .
C1 Cd1 O2 C1 128.6(7) 2_547 .
O3 Cd1 O2 Cd1 95.65(17) . 2_547
N1 Cd1 O2 Cd1 150.74(18) . 2_547
O1 Cd1 O2 Cd1 22.0(2) 2_547 2_547
O14 Cd1 O2 Cd1 -80.58(15) 2_667 2_547
O15 Cd1 O2 Cd1 -134.80(15) 2_667 2_547
O2 Cd1 O2 Cd1 0.000(1) 2_547 2_547
C42 Cd1 O2 Cd1 -108.02(17) 2_667 2_547
C1 Cd1 O2 Cd1 10.10(16) 2_547 2_547
O10 Cd2 O6 C21 28.6(5) . .
O9 Cd2 O6 C21 -164.4(3) . .
O8 Cd2 O6 C21 101.6(3) . .
N2 Cd2 O6 C21 -70.7(3) 1_465 .
O7 Cd2 O6 C21 1.5(3) . .
O10 Cd2 O7 C21 -169.9(3) . .
O9 Cd2 O7 C21 22.5(4) . .
O8 Cd2 O7 C21 -86.3(3) . .
N2 Cd2 O7 C21 104.9(3) 1_465 .
O6 Cd2 O7 C21 -1.5(3) . .
O9 Cd2 O10 C22 -19.1(5) . .
O8 Cd2 O10 C22 71.6(4) . .
N2 Cd2 O10 C22 -112.0(5) 1_465 .
O6 Cd2 O10 C22 146.5(4) . .
O7 Cd2 O10 C22 168.9(4) . .
C21 Cd2 O10 C22 162.9(4) . .
O5 Cd3 O11 C22 127.8(6) 2_556 .
O12 Cd3 O11 C22 -104.6(6) 2_676 .
O4 Cd3 O11 C22 23.7(6) 1_665 .
O13 Cd3 O11 C22 -69.9(7) 2_676 .
C35 Cd3 O11 C22 -92.1(6) 2_676 .
O3 Cd1 N1 C43 109.9(5) . .
O1 Cd1 N1 C43 -161.5(5) 2_547 .
O14 Cd1 N1 C43 -55.6(5) 2_667 .
O15 Cd1 N1 C43 -19.4(5) 2_667 .
O2 Cd1 N1 C43 57.8(6) . .
O2 Cd1 N1 C43 -164.8(4) 2_547 .
C42 Cd1 N1 C43 -36.2(5) 2_667 .
C1 Cd1 N1 C43 -163.0(5) 2_547 .
O3 Cd1 N1 C47 -60.9(4) . .
O1 Cd1 N1 C47 27.6(4) 2_547 .
O14 Cd1 N1 C47 133.5(4) 2_667 .
O15 Cd1 N1 C47 169.8(5) 2_667 .
O2 Cd1 N1 C47 -113.0(4) . .
O2 Cd1 N1 C47 24.4(5) 2_547 .
C42 Cd1 N1 C47 152.9(4) 2_667 .
C1 Cd1 N1 C47 26.2(5) 2_547 .
Cd1 O1 C1 O2 0.4(6) 2_547 .
Cd1 O1 C1 C2 178.2(4) 2_547 .
Cd1 O2 C1 O1 -121.6(7) . .
Cd1 O2 C1 O1 -0.4(5) 2_547 .
Cd1 O2 C1 C2 60.7(9) . .
Cd1 O2 C1 C2 -178.1(4) 2_547 .
Cd1 O2 C1 Cd1 -121.1(8) . 2_547
O1 C1 C2 C7 -174.8(5) . .
O2 C1 C2 C7 3.0(7) . .
Cd1 C1 C2 C7 -148(5) 2_547 .
O1 C1 C2 C3 2.7(8) . .
O2 C1 C2 C3 -179.5(5) . .
Cd1 C1 C2 C3 30(6) 2_547 .
C7 C2 C3 C4 -0.3(8) . .
C1 C2 C3 C4 -177.8(5) . .
C2 C3 C4 C5 1.5(9) . .
C3 C4 C5 C6 -1.1(8) . .
C3 C4 C5 C8 179.3(5) . .
C4 C5 C6 C7 -0.5(8) . .
C8 C5 C6 C7 179.2(5) . .
C3 C2 C7 C6 -1.3(8) . .
C1 C2 C7 C6 176.2(5) . .
C5 C6 C7 C2 1.7(8) . .
C4 C5 C8 C13 -122.2(5) . .
C6 C5 C8 C13 58.1(7) . .
C4 C5 C8 C9 60.8(7) . .
C6 C5 C8 C9 -118.9(5) . .
C13 C8 C9 C10 -0.5(8) . .
C5 C8 C9 C10 176.6(5) . .
C8 C9 C10 C11 -0.1(8) . .
C9 C10 C11 C12 0.7(8) . .
C9 C10 C11 C21 178.9(5) . .
C10 C11 C12 C13 -0.7(7) . .
C21 C11 C12 C13 -179.0(4) . .
C9 C8 C13 C12 0.5(7) . .
C5 C8 C13 C12 -176.6(4) . .
C9 C8 C13 C14 -177.2(5) . .
C5 C8 C13 C14 5.8(7) . .
C11 C12 C13 C8 0.1(7) . .
C11 C12 C13 C14 177.8(4) . .
C8 C13 C14 C15 -122.5(6) . .
C12 C13 C14 C15 59.8(7) . .
C8 C13 C14 C19 58.7(6) . .
C12 C13 C14 C19 -119.0(5) . .
C19 C14 C15 C16 -1.7(9) . .
C13 C14 C15 C16 179.4(6) . .
C14 C15 C16 C17 2.7(10) . .
C15 C16 C17 C18 -1.9(9) . .
C15 C16 C17 C20 -180.0(6) . .
C16 C17 C18 C19 0.1(8) . .
C20 C17 C18 C19 178.2(5) . .
C17 C18 C19 C14 0.9(8) . .
C15 C14 C19 C18 0.0(8) . .
C13 C14 C19 C18 178.8(4) . .
Cd3 O5 C20 O4 -0.7(6) 2_556 .
Cd3 O5 C20 C17 178.3(3) 2_556 .
Cd3 O4 C20 O5 -102.8(5) 1_445 .
Cd3 O4 C20 C17 78.2(5) 1_445 .
C16 C17 C20 O5 9.9(8) . .
C18 C17 C20 O5 -168.2(5) . .
C16 C17 C20 O4 -171.1(5) . .
C18 C17 C20 O4 10.9(7) . .
Cd2 O6 C21 O7 -2.8(5) . .
Cd2 O6 C21 C11 175.4(4) . .
Cd2 O7 C21 O6 2.7(5) . .
Cd2 O7 C21 C11 -175.5(4) . .
C10 C11 C21 O6 -178.8(5) . .
C12 C11 C21 O6 -0.6(7) . .
C10 C11 C21 O7 -0.7(7) . .
C12 C11 C21 O7 177.6(5) . .
C10 C11 C21 Cd2 -116(4) . .
C12 C11 C21 Cd2 62(4) . .
O10 Cd2 C21 O6 -164.6(3) . .
O9 Cd2 C21 O6 17.5(4) . .
O8 Cd2 C21 O6 -80.0(3) . .
N2 Cd2 C21 O6 110.5(3) 1_465 .
O7 Cd2 C21 O6 -177.3(5) . .
O10 Cd2 C21 O7 12.7(4) . .
O9 Cd2 C21 O7 -165.1(3) . .
O8 Cd2 C21 O7 97.3(3) . .
N2 Cd2 C21 O7 -72.1(3) 1_465 .
O6 Cd2 C21 O7 177.3(5) . .
O10 Cd2 C21 C11 130(4) . .
O9 Cd2 C21 C11 -48(4) . .
O8 Cd2 C21 C11 -145(4) . .
N2 Cd2 C21 C11 45(4) 1_465 .
O6 Cd2 C21 C11 -65(4) . .
O7 Cd2 C21 C11 117(4) . .
Cd3 O11 C22 O10 -103.7(7) . .
Cd3 O11 C22 C23 77.4(8) . .
Cd2 O10 C22 O11 -5.7(8) . .
Cd2 O10 C22 C23 173.3(3) . .
O11 C22 C23 C24 -174.7(5) . .
O10 C22 C23 C24 6.4(7) . .
O11 C22 C23 C28 5.2(7) . .
O10 C22 C23 C28 -173.8(5) . .
C28 C23 C24 C25 -2.2(7) . .
C22 C23 C24 C25 177.7(5) . .
C23 C24 C25 C26 2.5(8) . .
C24 C25 C26 C27 -0.6(8) . .
C24 C25 C26 C36 -177.6(5) . .
C25 C26 C27 C28 -1.4(7) . .
C36 C26 C27 C28 175.5(4) . .
C25 C26 C27 C29 177.9(5) . .
C36 C26 C27 C29 -5.3(7) . .
C24 C23 C28 C27 0.2(7) . .
C22 C23 C28 C27 -179.7(4) . .
C26 C27 C28 C23 1.6(7) . .
C29 C27 C28 C23 -177.7(4) . .
C26 C27 C29 C30 121.7(5) . .
C28 C27 C29 C30 -59.0(7) . .
C26 C27 C29 C34 -58.2(7) . .
C28 C27 C29 C34 121.0(5) . .
C34 C29 C30 C31 2.5(8) . .
C27 C29 C30 C31 -177.5(5) . .
C29 C30 C31 C32 -2.6(9) . .
C30 C31 C32 C33 0.3(8) . .
C30 C31 C32 C35 178.0(5) . .
C31 C32 C33 C34 2.1(8) . .
C35 C32 C33 C34 -175.5(5) . .
C32 C33 C34 C29 -2.2(9) . .
C30 C29 C34 C33 -0.1(8) . .
C27 C29 C34 C33 179.9(5) . .
Cd3 O12 C35 O13 5.7(6) 2_676 .
Cd3 O12 C35 C32 -173.2(4) 2_676 .
Cd3 O13 C35 O12 -5.5(5) 2_676 .
Cd3 O13 C35 C32 173.4(4) 2_676 .
C31 C32 C35 O12 -9.4(8) . .
C33 C32 C35 O12 168.1(5) . .
C31 C32 C35 O13 171.6(5) . .
C33 C32 C35 O13 -10.8(8) . .
C31 C32 C35 Cd3 -84(4) . 2_676
C33 C32 C35 Cd3 94(4) . 2_676
C27 C26 C36 C37 -45.7(7) . .
C25 C26 C36 C37 131.2(6) . .
C27 C26 C36 C41 138.3(6) . .
C25 C26 C36 C41 -44.8(8) . .
C41 C36 C37 C38 -2.5(9) . .
C26 C36 C37 C38 -178.6(5) . .
C36 C37 C38 C39 2.0(9) . .
C37 C38 C39 C40 -0.4(9) . .
C37 C38 C39 C42 -179.5(5) . .
C38 C39 C40 C41 -0.7(11) . .
C42 C39 C40 C41 178.5(7) . .
C37 C36 C41 C40 1.5(10) . .
C26 C36 C41 C40 177.6(6) . .
C39 C40 C41 C36 0.1(12) . .
Cd1 O15 C42 O14 1.9(6) 2_667 .
Cd1 O15 C42 C39 -178.6(5) 2_667 .
Cd1 O14 C42 O15 -1.9(6) 2_667 .
Cd1 O14 C42 C39 178.5(5) 2_667 .
C40 C39 C42 O15 24.8(9) . .
C38 C39 C42 O15 -156.0(6) . .
C40 C39 C42 O14 -155.6(6) . .
C38 C39 C42 O14 23.5(9) . .
C40 C39 C42 Cd1 -90(18) . 2_667
C38 C39 C42 Cd1 89(18) . 2_667
C47 N1 C43 C44 0.5(9) . .
Cd1 N1 C43 C44 -170.6(5) . .
N1 C43 C44 C45 -0.5(10) . .
C43 C44 C45 C46 0.2(9) . .
C43 C44 C45 C48 -176.3(5) . .
C44 C45 C46 C47 0.0(9) . .
C48 C45 C46 C47 176.6(5) . .
C43 N1 C47 C46 -0.2(9) . .
Cd1 N1 C47 C46 171.3(5) . .
C45 C46 C47 N1 0.0(10) . .
C44 C45 C48 C49 13.9(8) . .
C46 C45 C48 C49 -162.4(5) . .
C44 C45 C48 C52 -169.6(6) . .
C46 C45 C48 C52 14.1(8) . .
C52 C48 C49 C50 -0.3(8) . .
C45 C48 C49 C50 176.4(5) . .
C51 N2 C50 C49 1.0(9) . .
Cd2 N2 C50 C49 -161.0(5) 1_645 .
C48 C49 C50 N2 -0.1(9) . .
C50 N2 C51 C52 -1.8(9) . .
Cd2 N2 C51 C52 160.0(5) 1_645 .
N2 C51 C52 C48 1.5(10) . .
C49 C48 C52 C51 -0.4(9) . .
C45 C48 C52 C51 -177.0(5) . .
