#------------------------------------------------------------------------------
#$Date: 2016-03-26 23:11:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180531 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/00/7220014.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_7220014
loop_
_publ_author_name
'Zhang, Hong-Mei'
'Yang, Jin'
'Liu, Ying-Ying'
'Kang, Da-Wei'
'Ma, Jian-Fang'
_publ_section_title
;
 A family of coordination polymers assembled with a flexible
 hexacarboxylate ligand and auxiliary N-donor ligands: syntheses,
 structures, and physical properties
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              3181
_journal_paper_doi               10.1039/C5CE00181A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C78 H52 Cd3 N4 O18'
_chemical_formula_sum            'C78 H52 Cd3 N4 O18'
_chemical_formula_weight         1670.44
_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
;
2015-03-04 deposited with the CCDC.
2015-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                100.658(7)
_cell_angle_beta                 107.125(7)
_cell_angle_gamma                98.125(6)
_cell_formula_units_Z            1
_cell_length_a                   11.4270(9)
_cell_length_b                   12.1650(10)
_cell_length_c                   13.2170(10)
_cell_measurement_reflns_used    3246
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1294
_cell_measurement_theta_min      2.7041
_cell_volume                     1687.6(3)
_computing_cell_refinement
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_collection
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_reduction
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10672
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    1.015
_exptl_absorpt_correction_T_max  0.8544
_exptl_absorpt_correction_T_min  0.8075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       strip
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.001
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         6020
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0577
_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)+(0.0757P)²+2.1374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1596
_reflns_number_gt                4326
_reflns_number_total             6020
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c5ce00181a2.cif
_cod_data_source_block           Compound-5
_cod_depositor_comments
'Adding full bibliography for 7220010--7220018.cif.'
_cod_original_cell_volume        1687.6(2)
_cod_database_code               7220014
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 0.0000 1.0000 1.0000 0.0479(2) Uani 1 2 d S
Cd2 Cd -0.28099(4) -0.13785(4) 0.75082(4) 0.05007(18) Uani 1 1 d .
C1 C 0.2833(8) 0.9433(6) 1.0805(6) 0.069(2) Uani 1 1 d .
C2 C 0.3376(7) 0.8769(6) 1.0032(6) 0.070(2) Uani 1 1 d .
C3 C 0.2596(6) 0.8161(5) 0.9016(5) 0.0543(16) Uani 1 1 d .
H3 H 0.1738 0.8123 0.8823 0.065 Uiso 1 1 calc R
C4 C 0.3087(6) 0.7612(5) 0.8288(6) 0.0530(16) Uani 1 1 d .
C5 C 0.4350(7) 0.7685(7) 0.8552(7) 0.084(3) Uani 1 1 d .
H5 H 0.4681 0.7326 0.8048 0.101 Uiso 1 1 calc R
C6 C 0.5129(9) 0.8298(10) 0.9572(9) 0.123(4) Uani 1 1 d .
H6 H 0.5988 0.8342 0.9767 0.147 Uiso 1 1 calc R
C7 C 0.4640(8) 0.8829(9) 1.0283(8) 0.116(4) Uani 1 1 d .
H7 H 0.5173 0.9250 1.0965 0.139 Uiso 1 1 calc R
C8 C 0.1079(6) 0.6720(5) 0.7042(5) 0.0555(16) Uani 1 1 d .
H8A H 0.0729 0.7397 0.6990 0.067 Uiso 1 1 calc R
H8B H 0.0895 0.6421 0.7622 0.067 Uiso 1 1 calc R
C9 C 0.0533(6) 0.5834(5) 0.5977(5) 0.0473(14) Uani 1 1 d .
C10 C 0.0372(6) 0.4671(5) 0.5989(5) 0.0512(15) Uani 1 1 d .
C11 C -0.0175(6) 0.3849(5) 0.5002(5) 0.0459(14) Uani 1 1 d .
C12 C -0.0416(7) 0.2600(5) 0.5026(7) 0.0618(18) Uani 1 1 d .
H12A H -0.0775 0.2500 0.5592 0.074 Uiso 1 1 calc R
H12B H -0.1000 0.2147 0.4331 0.074 Uiso 1 1 calc R
C13 C 0.0997(6) 0.1563(5) 0.5961(5) 0.0466(14) Uani 1 1 d .
C14 C 0.0109(6) 0.0912(4) 0.6222(5) 0.0452(14) Uani 1 1 d .
H14 H -0.0734 0.0867 0.5855 0.054 Uiso 1 1 calc R
C15 C 0.0439(6) 0.0318(4) 0.7024(5) 0.0457(14) Uani 1 1 d .
C16 C 0.1658(7) 0.0349(7) 0.7533(7) 0.071(2) Uani 1 1 d .
H16 H 0.1889 -0.0033 0.8085 0.086 Uiso 1 1 calc R
C17 C 0.2574(8) 0.0962(9) 0.7224(9) 0.101(3) Uani 1 1 d .
H17 H 0.3413 0.0953 0.7544 0.121 Uiso 1 1 calc R
C18 C 0.2240(8) 0.1569(7) 0.6458(8) 0.077(2) Uani 1 1 d .
H18 H 0.2852 0.1991 0.6268 0.092 Uiso 1 1 calc R
C19 C -0.0572(6) -0.0328(5) 0.7325(5) 0.0519(15) Uani 1 1 d .
C20 C 0.0760(11) 0.4302(7) 0.7053(6) 0.079(3) Uani 1 1 d .
C21 C 0.2277(12) 0.4289(8) 0.8496(7) 0.075(4) Uani 0.50 1 d PG
C22 C 0.1756(9) 0.3422(7) 0.8884(7) 0.066(4) Uani 0.50 1 d PG
C23 C 0.2295(10) 0.3358(8) 0.9956(8) 0.064(3) Uani 0.50 1 d PGU
C24 C 0.3354(11) 0.4162(11) 1.0640(7) 0.108(6) Uani 0.50 1 d PGU
C25 C 0.3875(10) 0.5030(10) 1.0252(10) 0.140(8) Uani 0.50 1 d PGU
C26 C 0.3336(12) 0.5093(9) 0.9180(11) 0.117(7) Uani 0.50 1 d PGU
C21' C 0.0460(11) 0.4437(9) 0.8703(8) 0.079(4) Uiso 0.50 1 d PGD
C22' C 0.0810(10) 0.3489(7) 0.9061(7) 0.056(3) Uiso 0.50 1 d PGD
C23' C 0.1312(10) 0.3559(8) 1.0171(8) 0.065(4) Uiso 0.50 1 d PGD
C24' C 0.1463(14) 0.4577(11) 1.0923(7) 0.109(6) Uiso 0.50 1 d PGD
C25' C 0.1113(16) 0.5524(8) 1.0565(11) 0.127(8) Uiso 0.50 1 d PGD
C26' C 0.0612(14) 0.5454(8) 0.9455(12) 0.124(7) Uiso 0.50 1 d PGD
C27 C 0.1725(8) 0.2438(7) 1.0472(6) 0.073(2) Uani 1 1 d .
C28 C -0.5466(8) -0.0805(7) 0.6042(8) 0.089(3) Uani 1 1 d .
H28 H -0.5378 -0.0288 0.6687 0.107 Uiso 1 1 calc R
C29 C -0.6399(8) -0.0778(9) 0.5071(11) 0.105(3) Uani 1 1 d .
H29 H -0.6904 -0.0242 0.5076 0.126 Uiso 1 1 calc R
C30 C -0.6541(9) -0.1512(9) 0.4171(9) 0.096(2) Uani 1 1 d U
H30 H -0.7141 -0.1490 0.3528 0.116 Uiso 1 1 calc R
C31 C -0.5814(8) -0.2323(8) 0.4161(8) 0.091(2) Uani 1 1 d U
C32 C -0.4739(16) -0.2350(14) 0.5123(14) 0.044(5) Uani 0.50 1 d PU
C32' C -0.5025(17) -0.2252(14) 0.5175(15) 0.048(5) Uani 0.50 1 d PU
C33 C -0.4112(7) -0.3145(6) 0.5174(6) 0.0618(19) Uani 1 1 d .
C34 C -0.4315(9) -0.3993(8) 0.4247(8) 0.094(2) Uani 1 1 d U
C35 C -0.5289(12) -0.3914(11) 0.3247(11) 0.124(3) Uani 1 1 d U
H35 H -0.5428 -0.4462 0.2609 0.149 Uiso 1 1 calc R
C36 C -0.5929(14) -0.3176(11) 0.3199(12) 0.137(3) Uani 1 1 d U
H36 H -0.6496 -0.3169 0.2532 0.165 Uiso 1 1 calc R
C37 C -0.3553(11) -0.4798(10) 0.4345(11) 0.117(3) Uani 1 1 d U
H37 H -0.3618 -0.5345 0.3727 0.141 Uiso 1 1 calc R
C38 C -0.2798(10) -0.4804(9) 0.5228(9) 0.100(3) Uani 1 1 d U
H38 H -0.2371 -0.5399 0.5279 0.120 Uiso 1 1 calc R
C39 C -0.2559(8) -0.3879(7) 0.6207(10) 0.092(3) Uani 1 1 d .
H39 H -0.1949 -0.3861 0.6860 0.110 Uiso 1 1 calc R
N1 N -0.4711(5) -0.1546(4) 0.6060(5) 0.0577(14) Uani 1 1 d .
N2 N -0.3223(5) -0.3086(4) 0.6140(5) 0.0577(14) Uani 1 1 d .
O1 O 0.1747(6) 0.9367(6) 1.0545(5) 0.101(2) Uani 1 1 d .
O2 O 0.3590(6) 1.0057(6) 1.1675(6) 0.122(3) Uani 1 1 d .
O3 O 0.2391(4) 0.6993(4) 0.7260(4) 0.0641(12) Uani 1 1 d .
O4 O -0.1690(4) -0.0376(4) 0.6750(4) 0.0625(12) Uani 1 1 d .
O5 O -0.0299(5) -0.0781(3) 0.8114(4) 0.0585(11) Uani 1 1 d .
O6 O 0.0766(4) 0.2241(3) 0.5243(4) 0.0596(12) Uani 1 1 d .
O7 O 0.1010(7) 0.1624(5) 0.9869(5) 0.0944(19) Uani 1 1 d .
O8 O 0.2459(6) 0.2527(6) 1.1405(5) 0.103(2) Uani 1 1 d .
O9 O 0.1811(12) 0.4456(10) 0.7446(9) 0.080(3) Uani 0.50 1 d P
O9' O 0.0026(9) 0.4442(7) 0.7608(8) 0.060(2) 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
O7 Cd1 O7 180.000 2_567 1_565
O7 Cd1 O1 87.6(3) 2_567 .
O7 Cd1 O1 92.4(3) 1_565 .
O7 Cd1 O1 92.4(3) 2_567 2_577
O7 Cd1 O1 87.6(3) 1_565 2_577
O1 Cd1 O1 180.000 . 2_577
O7 Cd1 O5 88.69(17) 2_567 2_567
O7 Cd1 O5 91.31(17) 1_565 2_567
O1 Cd1 O5 87.77(19) . 2_567
O1 Cd1 O5 92.23(19) 2_577 2_567
O7 Cd1 O5 91.31(18) 2_567 1_565
O7 Cd1 O5 88.69(17) 1_565 1_565
O1 Cd1 O5 92.23(19) . 1_565
O1 Cd1 O5 87.77(19) 2_577 1_565
O5 Cd1 O5 180.000 2_567 1_565
O8 Cd2 O2 104.7(3) 2_557 2_567
O8 Cd2 O4 135.8(2) 2_557 .
O2 Cd2 O4 102.0(3) 2_567 .
O8 Cd2 N2 82.9(2) 2_557 .
O2 Cd2 N2 147.0(2) 2_567 .
O4 Cd2 N2 93.31(18) . .
O8 Cd2 N1 125.9(2) 2_557 .
O2 Cd2 N1 81.2(2) 2_567 .
O4 Cd2 N1 92.46(19) . .
N2 Cd2 N1 69.01(19) . .
O1 C1 O2 123.8(7) . .
O1 C1 C2 119.2(7) . .
O2 C1 C2 116.9(7) . .
C7 C2 C3 118.7(7) . .
C7 C2 C1 121.8(7) . .
C3 C2 C1 119.3(6) . .
C4 C3 C2 119.8(6) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
O3 C4 C5 115.2(6) . .
O3 C4 C3 124.1(6) . .
C5 C4 C3 120.7(6) . .
C4 C5 C6 119.3(7) . .
C4 C5 H5 120.3 . .
C6 C5 H5 120.3 . .
C7 C6 C5 119.6(8) . .
C7 C6 H6 120.2 . .
C5 C6 H6 120.2 . .
C6 C7 C2 121.9(8) . .
C6 C7 H7 119.0 . .
C2 C7 H7 119.0 . .
O3 C8 C9 107.0(5) . .
O3 C8 H8A 110.3 . .
C9 C8 H8A 110.3 . .
O3 C8 H8B 110.3 . .
C9 C8 H8B 110.3 . .
H8A C8 H8B 108.6 . .
C11 C9 C10 119.9(5) 2_566 .
C11 C9 C8 121.0(5) 2_566 .
C10 C9 C8 119.1(6) . .
C11 C10 C9 119.0(5) . .
C11 C10 C20 120.0 . .
C9 C10 C20 121.0(6) . .
C9 C11 C10 121.0(5) 2_566 .
C9 C11 C12 120.2(6) 2_566 .
C10 C11 C12 118.7(6) . .
O6 C12 C11 107.8(5) . .
O6 C12 H12A 110.1 . .
C11 C12 H12A 110.1 . .
O6 C12 H12B 110.1 . .
C11 C12 H12B 110.1 . .
H12A C12 H12B 108.5 . .
O6 C13 C14 125.3(6) . .
O6 C13 C18 115.5(6) . .
C14 C13 C18 119.2(6) . .
C13 C14 C15 121.1(6) . .
C13 C14 H14 119.5 . .
C15 C14 H14 119.5 . .
C16 C15 C14 119.7(6) . .
C16 C15 C19 121.3(6) . .
C14 C15 C19 118.9(6) . .
C15 C16 C17 119.4(7) . .
C15 C16 H16 120.3 . .
C17 C16 H16 120.3 . .
C18 C17 C16 120.2(8) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C17 C18 C13 120.2(7) . .
C17 C18 H18 119.9 . .
C13 C18 H18 119.9 . .
O5 C19 O4 123.0(6) . .
O5 C19 C15 120.3(6) . .
O4 C19 C15 116.7(6) . .
O9 C20 O9' 122.5(10) . .
O9 C20 C10 113.0(10) . .
O9' C20 C10 114.0(7) . .
C22 C21 C26 120.0 . .
C22 C21 O9 125.4(9) . .
C26 C21 O9 114.6(9) . .
C22' C22 C23 88.9(8) . .
C22' C22 C21 117.7(8) . .
C23 C22 C21 120.0 . .
C22' C22 C23' 46.8(5) . .
C23 C22 C23' 42.5(5) . .
C21 C22 C23' 128.0(6) . .
C23' C23 C24 111.2(9) . .
C23' C23 C22 90.5(8) . .
C24 C23 C22 120.0 . .
C23' C23 C27 66.5(6) . .
C24 C23 C27 116.9(7) . .
C22 C23 C27 123.0(7) . .
C23' C23 C22' 50.0(5) . .
C24 C23 C22' 132.5(5) . .
C22 C23 C22' 40.8(5) . .
C27 C23 C22' 95.7(7) . .
C25 C24 C23 120.0 . .
C24 C25 C26 120.0 . .
C25 C26 C21 120.0 . .
O9' C21' C22' 122.7(8) . .
O9' C21' C26' 117.2(8) . .
C22' C21' C26' 120.0 . .
C22 C22' C23' 94.8(8) . .
C22 C22' C21' 105.2(8) . .
C23' C22' C21' 120.0 . .
C22 C22' C23 50.3(5) . .
C23' C22' C23 45.0(6) . .
C21' C22' C23 129.5(6) . .
C23 C23' C22' 85.0(8) . .
C23 C23' C24' 116.2(9) . .
C22' C23' C24' 120.0 . .
C23 C23' C27 65.6(6) . .
C22' C23' C27 115.1(7) . .
C24' C23' C27 124.8(7) . .
C23 C23' C22 47.0(5) . .
C22' C23' C22 38.3(5) . .
C24' C23' C22 125.6(5) . .
C27 C23' C22 96.5(6) . .
C23' C24' C25' 120.0 . .
C26' C25' C24' 120.0 . .
C25' C26' C21' 120.0 . .
O7 C27 O8 128.5(7) . .
O7 C27 C23 117.3(7) . .
O8 C27 C23 108.6(7) . .
O7 C27 C23' 109.9(7) . .
O8 C27 C23' 118.0(7) . .
C23 C27 C23' 47.9(6) . .
N1 C28 C29 122.1(9) . .
N1 C28 H28 119.0 . .
C29 C28 H28 119.0 . .
C30 C29 C28 119.1(9) . .
C30 C29 H29 120.4 . .
C28 C29 H29 120.4 . .
C29 C30 C31 120.8(10) . .
C29 C30 H30 119.6 . .
C31 C30 H30 119.6 . .
C32' C31 C30 111.4(12) . .
C32' C31 C36 124.6(12) . .
C30 C31 C36 124.0(11) . .
C32' C31 C32 14.4(10) . .
C30 C31 C32 123.5(11) . .
C36 C31 C32 112.3(11) . .
C33 C32 N1 122.9(13) . .
C33 C32 C31 125.2(13) . .
N1 C32 C31 110.2(13) . .
N1 C32' C31 134.2(15) . .
N1 C32' C33 112.3(13) . .
C31 C32' C33 112.3(13) . .
C32 C33 N2 117.9(9) . .
C32 C33 C34 119.7(11) . .
N2 C33 C34 122.4(8) . .
C32 C33 C32' 8.0(12) . .
N2 C33 C32' 117.0(8) . .
C34 C33 C32' 120.4(10) . .
C33 C34 C37 116.7(10) . .
C33 C34 C35 115.8(10) . .
C37 C34 C35 127.4(10) . .
C36 C35 C34 125.0(13) . .
C36 C35 H35 117.5 . .
C34 C35 H35 117.5 . .
C35 C36 C31 121.1(15) . .
C35 C36 H36 119.4 . .
C31 C36 H36 119.4 . .
C38 C37 C34 121.9(12) . .
C38 C37 H37 119.1 . .
C34 C37 H37 119.1 . .
C37 C38 C39 121.0(11) . .
C37 C38 H38 119.5 . .
C39 C38 H38 119.5 . .
N2 C39 C38 118.8(10) . .
N2 C39 H39 120.6 . .
C38 C39 H39 120.6 . .
C32' N1 C28 111.5(10) . .
C32' N1 C32 14.7(11) . .
C28 N1 C32 123.8(10) . .
C32' N1 Cd2 123.3(9) . .
C28 N1 Cd2 124.6(5) . .
C32 N1 Cd2 109.6(8) . .
C39 N2 C33 118.9(7) . .
C39 N2 Cd2 124.8(6) . .
C33 N2 Cd2 115.7(4) . .
C1 O1 Cd1 154.9(7) . .
C1 O2 Cd2 114.1(5) . 2_567
C4 O3 C8 115.9(5) . .
C19 O4 Cd2 103.3(4) . .
C19 O5 Cd1 129.4(4) . 1_545
C13 O6 C12 116.7(5) . .
C27 O7 Cd1 136.6(5) . 1_545
C27 O8 Cd2 134.6(5) . 2_557
C20 O9 C21 118.0(11) . .
C20 O9' C21' 118.3(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O7 2.205(5) 2_567
Cd1 O7 2.205(5) 1_565
Cd1 O1 2.212(6) .
Cd1 O1 2.212(6) 2_577
Cd1 O5 2.401(4) 2_567
Cd1 O5 2.401(4) 1_565
Cd2 O8 2.177(5) 2_557
Cd2 O2 2.208(6) 2_567
Cd2 O4 2.212(4) .
Cd2 N2 2.375(6) .
Cd2 N1 2.389(5) .
C1 O1 1.172(9) .
C1 O2 1.247(9) .
C1 C2 1.514(10) .
C2 C7 1.372(11) .
C2 C3 1.373(9) .
C3 C4 1.368(9) .
C3 H3 0.9300 .
C4 O3 1.364(8) .
C4 C5 1.367(10) .
C5 C6 1.379(13) .
C5 H5 0.9300 .
C6 C7 1.341(12) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 O3 1.417(8) .
C8 C9 1.504(8) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C11 1.382(8) 2_566
C9 C10 1.405(8) .
C10 C11 1.397(9) .
C10 C20 1.517(9) .
C11 C9 1.382(8) 2_566
C11 C12 1.514(8) .
C12 O6 1.444(8) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 O6 1.361(7) .
C13 C14 1.362(9) .
C13 C18 1.376(10) .
C14 C15 1.383(8) .
C14 H14 0.9300 .
C15 C16 1.348(9) .
C15 C19 1.498(9) .
C16 C17 1.401(11) .
C16 H16 0.9300 .
C17 C18 1.358(11) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 O5 1.247(7) .
C19 O4 1.266(8) .
C20 O9 1.131(13) .
C20 O9' 1.275(12) .
C21 C22 1.3900 .
C21 C26 1.3900 .
C21 O9 1.397(13) .
C22 C22' 1.182(14) .
C22 C23 1.3900 .
C22 C23' 1.899(14) .
C23 C23' 1.282(15) .
C23 C24 1.3900 .
C23 C27 1.575(11) .
C23 C22' 1.808(14) .
C24 C25 1.3900 .
C25 C26 1.3900 .
C21' O9' 1.387(13) .
C21' C22' 1.3900 .
C21' C26' 1.3900 .
C22' C23' 1.3900 .
C23' C24' 1.3900 .
C23' C27 1.586(11) .
C24' C25' 1.3900 .
C25' C26' 1.3900 .
C27 O7 1.175(9) .
C27 O8 1.245(9) .
C28 N1 1.332(9) .
C28 C29 1.416(13) .
C28 H28 0.9300 .
C29 C30 1.300(14) .
C29 H29 0.9300 .
C30 C31 1.377(13) .
C30 H30 0.9300 .
C31 C32' 1.356(19) .
C31 C36 1.444(16) .
C31 C32 1.495(19) .
C32 C33 1.282(18) .
C32 N1 1.418(18) .
C32' N1 1.237(18) .
C32' C33 1.609(18) .
C33 N2 1.361(9) .
C33 C34 1.385(11) .
C34 C37 1.399(14) .
C34 C35 1.485(15) .
C35 C36 1.234(15) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 C38 1.232(14) .
C37 H37 0.9300 .
C38 C39 1.477(14) .
C38 H38 0.9300 .
C39 N2 1.309(9) .
C39 H39 0.9300 .
O2 Cd2 2.208(6) 2_567
O5 Cd1 2.401(4) 1_545
O7 Cd1 2.205(5) 1_545
O8 Cd2 2.177(5) 2_557
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 C1 C2 C7 178.8(10) . .
O2 C1 C2 C7 1.3(14) . .
O1 C1 C2 C3 4.1(13) . .
O2 C1 C2 C3 -173.4(8) . .
C7 C2 C3 C4 1.4(13) . .
C1 C2 C3 C4 176.2(7) . .
C2 C3 C4 O3 -179.7(7) . .
C2 C3 C4 C5 -1.7(11) . .
O3 C4 C5 C6 179.8(10) . .
C3 C4 C5 C6 1.6(14) . .
C4 C5 C6 C7 -1.3(18) . .
C5 C6 C7 C2 1(2) . .
C3 C2 C7 C6 -1.1(18) . .
C1 C2 C7 C6 -175.8(11) . .
O3 C8 C9 C11 -88.6(7) . 2_566
O3 C8 C9 C10 92.3(7) . .
C11 C9 C10 C11 -1.3(10) 2_566 .
C8 C9 C10 C11 177.8(6) . .
C11 C9 C10 C20 179.9(7) 2_566 .
C8 C9 C10 C20 -1.0(10) . .
C9 C10 C11 C9 1.3(10) . 2_566
C20 C10 C11 C9 -179.9(7) . 2_566
C9 C10 C11 C12 -176.4(6) . .
C20 C10 C11 C12 2.5(10) . .
C9 C11 C12 O6 106.3(7) 2_566 .
C10 C11 C12 O6 -76.1(7) . .
O6 C13 C14 C15 -175.0(5) . .
C18 C13 C14 C15 4.1(9) . .
C13 C14 C15 C16 -2.2(9) . .
C13 C14 C15 C19 176.4(5) . .
C14 C15 C16 C17 -1.5(11) . .
C19 C15 C16 C17 179.9(8) . .
C15 C16 C17 C18 3.5(15) . .
C16 C17 C18 C13 -1.6(15) . .
O6 C13 C18 C17 177.1(8) . .
C14 C13 C18 C17 -2.1(12) . .
C16 C15 C19 O5 5.4(9) . .
C14 C15 C19 O5 -173.2(5) . .
C16 C15 C19 O4 -175.1(6) . .
C14 C15 C19 O4 6.3(8) . .
C11 C10 C20 O9 109.5(11) . .
C9 C10 C20 O9 -71.6(11) . .
C11 C10 C20 O9' -104.5(9) . .
C9 C10 C20 O9' 74.3(11) . .
C26 C21 C22 C22' 106.2(9) . .
O9 C21 C22 C22' -72.6(13) . .
C26 C21 C22 C23 0.0 . .
O9 C21 C22 C23 -178.8(12) . .
C26 C21 C22 C23' 50.9(7) . .
O9 C21 C22 C23' -127.9(12) . .
C22' C22 C23 C23' -6.7(6) . .
C21 C22 C23 C23' 115.0(8) . .
C22' C22 C23 C24 -121.7(8) . .
C21 C22 C23 C24 0.0 . .
C23' C22 C23 C24 -115.0(8) . .
C22' C22 C23 C27 55.3(9) . .
C21 C22 C23 C27 177.0(10) . .
C23' C22 C23 C27 62.0(8) . .
C21 C22 C23 C22' 121.7(8) . .
C23' C22 C23 C22' 6.7(6) . .
C23' C23 C24 C25 -103.6(8) . .
C22 C23 C24 C25 0.0 . .
C27 C23 C24 C25 -177.2(9) . .
C22' C23 C24 C25 -49.0(7) . .
C23 C24 C25 C26 0.0 . .
C24 C25 C26 C21 0.0 . .
C22 C21 C26 C25 0.0 . .
O9 C21 C26 C25 178.9(11) . .
C23 C22 C22' C23' 6.2(5) . .
C21 C22 C22' C23' -117.5(7) . .
C23 C22 C22' C21' 129.1(6) . .
C21 C22 C22' C21' 5.4(8) . .
C23' C22 C22' C21' 122.9(3) . .
C21 C22 C22' C23 -123.7(4) . .
C23' C22 C22' C23 -6.2(5) . .
O9' C21' C22' C22 71.0(11) . .
C26' C21' C22' C22 -105.0(8) . .
O9' C21' C22' C23' 176.0(12) . .
C26' C21' C22' C23' 0.0 . .
O9' C21' C22' C23 121.6(11) . .
C26' C21' C22' C23 -54.3(7) . .
C23' C23 C22' C22 171.2(8) . .
C24 C23 C22' C22 88.6(8) . .
C27 C23 C22' C22 -136.2(7) . .
C24 C23 C22' C23' -82.6(10) . .
C22 C23 C22' C23' -171.2(8) . .
C27 C23 C22' C23' 52.6(6) . .
C23' C23 C22' C21' 95.3(7) . .
C24 C23 C22' C21' 12.7(12) . .
C22 C23 C22' C21' -75.9(9) . .
C27 C23 C22' C21' 147.9(7) . .
C24 C23 C23' C22' 128.4(6) . .
C22 C23 C23' C22' 5.7(5) . .
C27 C23 C23' C22' -120.5(6) . .
C24 C23 C23' C24' 7.3(8) . .
C22 C23 C23' C24' -115.4(6) . .
C27 C23 C23' C24' 118.4(7) . .
C22' C23 C23' C24' -121.1(3) . .
C24 C23 C23' C27 -111.1(7) . .
C22 C23 C23' C27 126.2(6) . .
C22' C23 C23' C27 120.5(6) . .
C24 C23 C23' C22 122.7(3) . .
C27 C23 C23' C22 -126.2(6) . .
C22' C23 C23' C22 -5.7(5) . .
C22 C22' C23' C23 -6.8(6) . .
C21' C22' C23' C23 -117.4(8) . .
C22 C22' C23' C24' 110.7(8) . .
C21' C22' C23' C24' 0.0 . .
C23 C22' C23' C24' 117.4(8) . .
C22 C22' C23' C27 -66.9(9) . .
C21' C22' C23' C27 -177.6(9) . .
C23 C22' C23' C27 -60.1(7) . .
C21' C22' C23' C22 -110.7(8) . .
C23 C22' C23' C22 6.8(6) . .
C22' C22 C23' C23 170.8(8) . .
C21 C22 C23' C23 -94.9(7) . .
C23 C22 C23' C22' -170.8(8) . .
C21 C22 C23' C22' 94.3(10) . .
C22' C22 C23' C24' -95.0(7) . .
C23 C22 C23' C24' 94.3(10) . .
C21 C22 C23' C24' -0.6(10) . .
C22' C22 C23' C27 123.1(8) . .
C23 C22 C23' C27 -47.7(6) . .
C21 C22 C23' C27 -142.6(7) . .
C23 C23' C24' C25' 99.9(8) . .
C22' C23' C24' C25' 0.0 . .
C27 C23' C24' C25' 177.3(10) . .
C22 C23' C24' C25' 45.5(6) . .
C23' C24' C25' C26' 0.0 . .
C24' C25' C26' C21' 0.0 . .
O9' C21' C26' C25' -176.2(11) . .
C22' C21' C26' C25' 0.0 . .
C23' C23 C27 O7 92.9(10) . .
C24 C23 C27 O7 -164.3(8) . .
C22 C23 C27 O7 18.6(13) . .
C22' C23 C27 O7 51.3(10) . .
C23' C23 C27 O8 -111.3(9) . .
C24 C23 C27 O8 -8.5(11) . .
C22 C23 C27 O8 174.4(8) . .
C22' C23 C27 O8 -152.9(7) . .
C24 C23 C27 C23' 102.8(9) . .
C22 C23 C27 C23' -74.3(9) . .
C22' C23 C27 C23' -41.6(5) . .
C23 C23' C27 O7 -109.3(9) . .
C22' C23' C27 O7 -37.8(10) . .
C24' C23' C27 O7 144.8(8) . .
C22 C23' C27 O7 -72.8(8) . .
C23 C23' C27 O8 90.4(10) . .
C22' C23' C27 O8 161.9(8) . .
C24' C23' C27 O8 -15.6(12) . .
C22 C23' C27 O8 126.8(8) . .
C22' C23' C27 C23 71.5(8) . .
C24' C23' C27 C23 -105.9(10) . .
C22 C23' C27 C23 36.5(5) . .
N1 C28 C29 C30 1.3(15) . .
C28 C29 C30 C31 1.3(16) . .
C29 C30 C31 C32' 2.2(15) . .
C29 C30 C31 C36 179.0(11) . .
C29 C30 C31 C32 -6.7(16) . .
C32' C31 C32 C33 139(6) . .
C30 C31 C32 C33 173.6(12) . .
C36 C31 C32 C33 -11.5(19) . .
C32' C31 C32 N1 -26(4) . .
C30 C31 C32 N1 8.6(16) . .
C36 C31 C32 N1 -176.5(10) . .
C30 C31 C32' N1 -11(2) . .
C36 C31 C32' N1 172.2(16) . .
C32 C31 C32' N1 138(6) . .
C30 C31 C32' C33 -176.8(9) . .
C36 C31 C32' C33 6.3(19) . .
C32 C31 C32' C33 -28(4) . .
N1 C32 C33 N2 -11.9(18) . .
C31 C32 C33 N2 -175.0(11) . .
N1 C32 C33 C34 171.1(10) . .
C31 C32 C33 C34 8.0(19) . .
N1 C32 C33 C32' 74(9) . .
C31 C32 C33 C32' -89(9) . .
N1 C32' C33 C32 -92(9) . .
C31 C32' C33 C32 77(9) . .
N1 C32' C33 N2 6.3(16) . .
C31 C32' C33 N2 175.4(9) . .
N1 C32' C33 C34 -179.5(10) . .
C31 C32' C33 C34 -10.4(17) . .
C32 C33 C34 C37 176.7(11) . .
N2 C33 C34 C37 -0.2(12) . .
C32' C33 C34 C37 -174.1(10) . .
C32 C33 C34 C35 -1.0(14) . .
N2 C33 C34 C35 -177.9(7) . .
C32' C33 C34 C35 8.2(13) . .
C33 C34 C35 C36 -1.6(18) . .
C37 C34 C35 C36 -179.1(13) . .
C34 C35 C36 C31 -3(2) . .
C32' C31 C36 C35 0(2) . .
C30 C31 C36 C35 -176.7(12) . .
C32 C31 C36 C35 8.4(18) . .
C33 C34 C37 C38 4.9(16) . .
C35 C34 C37 C38 -177.7(11) . .
C34 C37 C38 C39 -6.9(17) . .
C37 C38 C39 N2 4.3(14) . .
C31 C32' N1 C28 13(2) . .
C33 C32' N1 C28 179.1(9) . .
C31 C32' N1 C32 -136(7) . .
C33 C32' N1 C32 30(4) . .
C31 C32' N1 Cd2 -158.1(15) . .
C33 C32' N1 Cd2 7.8(17) . .
C29 C28 N1 C32' -7.2(15) . .
C29 C28 N1 C32 1.7(15) . .
C29 C28 N1 Cd2 164.0(7) . .
C33 C32 N1 C32' -137(6) . .
C31 C32 N1 C32' 29(5) . .
C33 C32 N1 C28 -171.5(11) . .
C31 C32 N1 C28 -6.1(15) . .
C33 C32 N1 Cd2 24.0(16) . .
C31 C32 N1 Cd2 -170.6(8) . .
O8 Cd2 N1 C32' -76.2(11) 2_557 .
O2 Cd2 N1 C32' -178.0(11) 2_567 .
O4 Cd2 N1 C32' 80.3(11) . .
N2 Cd2 N1 C32' -12.3(11) . .
O8 Cd2 N1 C28 113.6(7) 2_557 .
O2 Cd2 N1 C28 11.8(7) 2_567 .
O4 Cd2 N1 C28 -89.9(7) . .
N2 Cd2 N1 C28 177.5(7) . .
O8 Cd2 N1 C32 -81.9(8) 2_557 .
O2 Cd2 N1 C32 176.2(8) 2_567 .
O4 Cd2 N1 C32 74.5(8) . .
N2 Cd2 N1 C32 -18.1(7) . .
C38 C39 N2 C33 0.4(10) . .
C38 C39 N2 Cd2 -170.3(6) . .
C32 C33 N2 C39 -179.1(10) . .
C34 C33 N2 C39 -2.2(10) . .
C32' C33 N2 C39 172.0(9) . .
C32 C33 N2 Cd2 -7.6(11) . .
C34 C33 N2 Cd2 169.3(6) . .
C32' C33 N2 Cd2 -16.6(10) . .
O8 Cd2 N2 C39 -41.8(6) 2_557 .
O2 Cd2 N2 C39 -147.9(7) 2_567 .
O4 Cd2 N2 C39 94.0(6) . .
N1 Cd2 N2 C39 -174.7(6) . .
O8 Cd2 N2 C33 147.3(5) 2_557 .
O2 Cd2 N2 C33 41.1(7) 2_567 .
O4 Cd2 N2 C33 -77.0(5) . .
N1 Cd2 N2 C33 14.4(4) . .
O2 C1 O1 Cd1 69.9(19) . .
C2 C1 O1 Cd1 -107.4(12) . .
O7 Cd1 O1 C1 -176.7(14) 2_567 .
O7 Cd1 O1 C1 3.3(14) 1_565 .
O1 Cd1 O1 C1 -177(100) 2_577 .
O5 Cd1 O1 C1 -88.0(14) 2_567 .
O5 Cd1 O1 C1 92.0(14) 1_565 .
O1 C1 O2 Cd2 -15.9(13) . 2_567
C2 C1 O2 Cd2 161.5(6) . 2_567
C5 C4 O3 C8 168.2(7) . .
C3 C4 O3 C8 -13.7(9) . .
C9 C8 O3 C4 -167.6(5) . .
O5 C19 O4 Cd2 0.1(7) . .
C15 C19 O4 Cd2 -179.4(4) . .
O8 Cd2 O4 C19 -18.3(5) 2_557 .
O2 Cd2 O4 C19 107.9(4) 2_567 .
N2 Cd2 O4 C19 -101.5(4) . .
N1 Cd2 O4 C19 -170.6(4) . .
O4 C19 O5 Cd1 -89.6(7) . 1_545
C15 C19 O5 Cd1 89.8(6) . 1_545
C14 C13 O6 C12 21.9(9) . .
C18 C13 O6 C12 -157.2(6) . .
C11 C12 O6 C13 137.8(6) . .
O8 C27 O7 Cd1 24.0(17) . 1_545
C23 C27 O7 Cd1 174.3(7) . 1_545
C23' C27 O7 Cd1 -133.8(8) . 1_545
O7 C27 O8 Cd2 -4.1(17) . 2_557
C23 C27 O8 Cd2 -156.4(7) . 2_557
C23' C27 O8 Cd2 152.1(7) . 2_557
O9' C20 O9 C21 29.0(17) . .
C10 C20 O9 C21 171.7(8) . .
C22 C21 O9 C20 38.6(17) . .
C26 C21 O9 C20 -140.2(11) . .
O9 C20 O9' C21' -20.1(16) . .
C10 C20 O9' C21' -162.4(8) . .
C22' C21' O9' C20 -62.2(13) . .
C26' C21' O9' C20 113.9(10) . .
