#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:29:33 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179633 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/97/4509775.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509775
loop_
_publ_author_name
'Ma, Lu-Fang'
'Wang, Li-Ya'
'Hu, Jiang-Liang'
'Wang, Yao-Yu'
'Yang, Guo-Ping'
_publ_section_title
;
 Syntheses, Structures, and Photoluminescence of a Series of
 d10Coordination Polymers with R-Isophthalate (R = −OH,
 −CH3, and −C(CH3)3)
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5334
_journal_paper_doi               10.1021/cg900825y
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C17 H20 Cd N O6'
_chemical_formula_weight         446.74
_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                98.413(3)
_cell_angle_beta                 102.766(3)
_cell_angle_gamma                118.571(2)
_cell_formula_units_Z            2
_cell_length_a                   9.850(2)
_cell_length_b                   10.050(3)
_cell_length_c                   11.128(5)
_cell_measurement_reflns_used    5005
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.38
_cell_volume                     901.8(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0127
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6740
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    1.243
_exptl_absorpt_correction_T_max  0.8551
_exptl_absorpt_correction_T_min  0.7769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             450
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3329
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.079
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0262P)²+0.8032P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0564
_reflns_number_gt                3142
_reflns_number_total             3329
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900825ysup1.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        901.7(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4509775
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C10 C 0.9120(10) 0.2943(7) 1.0427(6) 0.105(3) Uani 0.673(5) 1 d PDU A 1
H10A H 0.9884 0.2915 1.1113 0.157 Uiso 0.673(5) 1 calc PR A 1
H10B H 0.8332 0.3048 1.0738 0.157 Uiso 0.673(5) 1 calc PR A 1
H10C H 0.9701 0.3830 1.0123 0.157 Uiso 0.673(5) 1 calc PR A 1
C11 C 0.9597(8) 0.1270(9) 0.8964(7) 0.0871(18) Uani 0.673(5) 1 d PDU A 1
H11A H 1.0232 0.2163 0.8686 0.131 Uiso 0.673(5) 1 calc PR A 1
H11B H 0.9107 0.0310 0.8279 0.131 Uiso 0.673(5) 1 calc PR A 1
H11C H 1.0298 0.1248 0.9703 0.131 Uiso 0.673(5) 1 calc PR A 1
C12 C 0.7316(8) 0.0023(8) 0.9796(7) 0.096(2) Uani 0.673(5) 1 d PDU A 1
H12A H 0.8020 0.0117 1.0596 0.144 Uiso 0.673(5) 1 calc PR A 1
H12B H 0.6964 -0.0942 0.9168 0.144 Uiso 0.673(5) 1 calc PR A 1
H12C H 0.6376 0.0005 0.9925 0.144 Uiso 0.673(5) 1 calc PR A 1
C10' C 0.9990(11) 0.2754(13) 0.9937(13) 0.105(3) Uani 0.327(5) 1 d PDU A 2
H10D H 1.0028 0.3722 1.0232 0.157 Uiso 0.327(5) 1 calc PR A 2
H10E H 1.0545 0.2852 0.9316 0.157 Uiso 0.327(5) 1 calc PR A 2
H10F H 1.0520 0.2548 1.0655 0.157 Uiso 0.327(5) 1 calc PR A 2
C11' C 0.8214(16) -0.0105(12) 0.8792(12) 0.0871(18) Uani 0.327(5) 1 d PDU A 2
H11D H 0.8878 0.0087 0.8247 0.131 Uiso 0.327(5) 1 calc PR A 2
H11E H 0.7107 -0.0945 0.8302 0.131 Uiso 0.327(5) 1 calc PR A 2
H11F H 0.8641 -0.0402 0.9496 0.131 Uiso 0.327(5) 1 calc PR A 2
C12' C 0.7409(15) 0.1112(17) 1.0347(11) 0.096(2) Uani 0.327(5) 1 d PDU A 2
H12D H 0.8002 0.0891 1.1014 0.144 Uiso 0.327(5) 1 calc PR A 2
H12E H 0.6302 0.0221 0.9958 0.144 Uiso 0.327(5) 1 calc PR A 2
H12F H 0.7400 0.2033 1.0712 0.144 Uiso 0.327(5) 1 calc PR A 2
Cd1 Cd 0.96097(2) 0.67456(2) 0.508497(17) 0.02700(7) Uani 1 1 d . . .
O1 O 0.2202(2) -0.1820(2) 0.6386(2) 0.0421(5) Uani 1 1 d . . .
O2 O 0.1818(2) -0.0478(2) 0.50850(19) 0.0379(4) Uani 1 1 d . . .
O3 O 0.9360(2) 0.4747(2) 0.61073(18) 0.0327(4) Uani 1 1 d . . .
O4 O 0.7058(2) 0.4651(3) 0.5298(2) 0.0459(5) Uani 1 1 d . . .
O5 O 0.8721(3) 0.8313(3) 0.5999(2) 0.0481(5) Uani 1 1 d . . .
H1W H 0.8775 0.9066 0.5728 0.072 Uiso 1 1 d R . .
H2W H 0.7815 0.7782 0.6096 0.072 Uiso 1 1 d R . .
O6 O 0.5983(3) 0.6438(4) 0.6653(3) 0.0722(8) Uani 1 1 d . . .
H3W H 0.5157 0.6205 0.6058 0.108 Uiso 1 1 d R . .
H4W H 0.6180 0.5719 0.6569 0.108 Uiso 1 1 d R . .
N1 N 0.7950(3) 0.6156(3) 0.3061(2) 0.0317(5) Uani 1 1 d . . .
C1 C 0.7843(3) 0.4153(3) 0.5928(2) 0.0289(5) Uani 1 1 d . . .
C2 C 0.6990(3) 0.2862(3) 0.6512(2) 0.0263(5) Uani 1 1 d . . .
C3 C 0.7916(3) 0.2719(3) 0.7574(2) 0.0296(5) Uani 1 1 d . . .
H3 H 0.9047 0.3421 0.7897 0.036 Uiso 1 1 calc R . .
C4 C 0.7191(3) 0.1550(3) 0.8165(2) 0.0293(5) Uani 1 1 d . A .
C5 C 0.5496(3) 0.0492(3) 0.7617(3) 0.0304(6) Uani 1 1 d . . .
H5 H 0.4983 -0.0316 0.7975 0.037 Uiso 1 1 calc R . .
C6 C 0.4547(3) 0.0605(3) 0.6549(2) 0.0274(5) Uani 1 1 d . . .
C7 C 0.5294(3) 0.1816(3) 0.6005(2) 0.0274(5) Uani 1 1 d . . .
H7 H 0.4669 0.1925 0.5311 0.033 Uiso 1 1 calc R . .
C8 C 0.2734(3) -0.0624(3) 0.5965(3) 0.0302(6) Uani 1 1 d . . .
C9 C 0.8239(3) 0.1414(3) 0.9325(3) 0.0374(6) Uani 1 1 d D . .
C13 C 0.7296(4) 0.4759(3) 0.2207(3) 0.0454(8) Uani 1 1 d . . .
H13 H 0.7621 0.4072 0.2427 0.055 Uiso 1 1 calc R . .
C14 C 0.6154(4) 0.4276(4) 0.1004(3) 0.0473(8) Uani 1 1 d . . .
H14 H 0.5745 0.3291 0.0436 0.057 Uiso 1 1 calc R . .
C15 C 0.5620(3) 0.5245(3) 0.0643(2) 0.0320(6) Uani 1 1 d . . .
C16 C 0.6307(5) 0.6694(4) 0.1538(3) 0.0634(11) Uani 1 1 d . . .
H16 H 0.5997 0.7400 0.1346 0.076 Uiso 1 1 calc R . .
C17 C 0.7452(5) 0.7101(4) 0.2716(3) 0.0586(10) Uani 1 1 d . . .
H17 H 0.7897 0.8087 0.3297 0.070 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
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
C9 C10' H10D 109.5 . .
C9 C10' H10E 109.5 . .
H10D C10' H10E 109.5 . .
C9 C10' H10F 109.5 . .
H10D C10' H10F 109.5 . .
H10E C10' H10F 109.5 . .
C9 C11' H11D 109.5 . .
C9 C11' H11E 109.5 . .
H11D C11' H11E 109.5 . .
C9 C11' H11F 109.5 . .
H11D C11' H11F 109.5 . .
H11E C11' H11F 109.5 . .
C9 C12' H12D 109.5 . .
C9 C12' H12E 109.5 . .
H12D C12' H12E 109.5 . .
C9 C12' H12F 109.5 . .
H12D C12' H12F 109.5 . .
H12E C12' H12F 109.5 . .
O1 Cd1 N1 143.37(8) 1_665 .
O1 Cd1 O5 97.20(8) 1_665 .
N1 Cd1 O5 92.89(8) . .
O1 Cd1 O3 86.02(7) 1_665 .
N1 Cd1 O3 122.14(7) . .
O5 Cd1 O3 112.37(7) . .
O1 Cd1 O4 132.79(7) 1_665 .
N1 Cd1 O4 83.61(8) . .
O5 Cd1 O4 80.07(8) . .
O3 Cd1 O4 53.59(6) . .
O1 Cd1 O3 83.29(7) 1_665 2_766
N1 Cd1 O3 82.57(7) . 2_766
O5 Cd1 O3 172.71(6) . 2_766
O3 Cd1 O3 74.92(7) . 2_766
O4 Cd1 O3 104.98(7) . 2_766
O1 Cd1 O2 53.97(7) 1_665 1_665
N1 Cd1 O2 93.99(7) . 1_665
O5 Cd1 O2 79.41(7) . 1_665
O3 Cd1 O2 139.87(6) . 1_665
O4 Cd1 O2 159.19(7) . 1_665
O3 Cd1 O2 95.15(6) 2_766 1_665
O1 Cd1 C8 27.00(8) 1_665 1_665
N1 Cd1 C8 119.01(8) . 1_665
O5 Cd1 C8 88.81(8) . 1_665
O3 Cd1 C8 112.92(7) . 1_665
O4 Cd1 C8 155.46(8) . 1_665
O3 Cd1 C8 88.42(7) 2_766 1_665
O2 Cd1 C8 26.99(7) 1_665 1_665
C8 O1 Cd1 100.34(16) . 1_445
C8 O2 Cd1 83.46(15) . 1_445
C1 O3 Cd1 94.50(15) . .
C1 O3 Cd1 121.52(16) . 2_766
Cd1 O3 Cd1 105.08(7) . 2_766
C1 O4 Cd1 90.67(16) . .
Cd1 O5 H1W 120.6 . .
Cd1 O5 H2W 113.2 . .
H1W O5 H2W 110.4 . .
H3W O6 H4W 111.0 . .
C17 N1 C13 116.8(2) . .
C17 N1 Cd1 122.20(19) . .
C13 N1 Cd1 120.64(18) . .
O4 C1 O3 121.1(2) . .
O4 C1 C2 119.7(2) . .
O3 C1 C2 119.2(2) . .
C7 C2 C3 120.1(2) . .
C7 C2 C1 120.7(2) . .
C3 C2 C1 119.2(2) . .
C2 C3 C4 121.8(2) . .
C2 C3 H3 119.1 . .
C4 C3 H3 119.1 . .
C3 C4 C5 116.9(2) . .
C3 C4 C9 120.7(2) . .
C5 C4 C9 122.3(2) . .
C6 C5 C4 122.2(2) . .
C6 C5 H5 118.9 . .
C4 C5 H5 118.9 . .
C7 C6 C5 119.7(2) . .
C7 C6 C8 120.8(2) . .
C5 C6 C8 119.5(2) . .
C2 C7 C6 119.2(2) . .
C2 C7 H7 120.4 . .
C6 C7 H7 120.4 . .
O2 C8 O1 122.1(2) . .
O2 C8 C6 121.1(2) . .
O1 C8 C6 116.7(2) . .
O2 C8 Cd1 69.55(14) . 1_445
O1 C8 Cd1 52.66(13) . 1_445
C6 C8 Cd1 168.58(19) . 1_445
C10' C9 C12 127.8(6) . .
C10' C9 C10 46.1(6) . .
C12 C9 C10 109.6(4) . .
C10' C9 C12' 109.8(6) . .
C12 C9 C12' 43.6(5) . .
C10 C9 C12' 71.3(6) . .
C10' C9 C4 116.8(6) . .
C12 C9 C4 115.0(3) . .
C10 C9 C4 109.3(3) . .
C12' C9 C4 110.4(5) . .
C10' C9 C11' 108.4(6) . .
C12 C9 C11' 63.2(5) . .
C10 C9 C11' 144.7(6) . .
C12' C9 C11' 106.4(5) . .
C4 C9 C11' 104.4(5) . .
C10' C9 C11 60.4(6) . .
C12 C9 C11 107.5(4) . .
C10 C9 C11 106.0(4) . .
C12' C9 C11 138.9(6) . .
C4 C9 C11 109.0(3) . .
C11' C9 C11 51.7(5) . .
N1 C13 C14 123.1(3) . .
N1 C13 H13 118.4 . .
C14 C13 H13 118.4 . .
C15 C14 C13 120.5(3) . .
C15 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
C14 C15 C16 116.0(3) . .
C14 C15 C15 121.8(3) . 2_665
C16 C15 C15 122.2(3) . 2_665
C15 C16 C17 120.3(3) . .
C15 C16 H16 119.8 . .
C17 C16 H16 119.8 . .
N1 C17 C16 123.3(3) . .
N1 C17 H17 118.3 . .
C16 C17 H17 118.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C10 C9 1.523(6) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C9 1.542(5) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 C9 1.505(5) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C10' C9 1.498(8) .
C10' H10D 0.9600 .
C10' H10E 0.9600 .
C10' H10F 0.9600 .
C11' C9 1.541(8) .
C11' H11D 0.9600 .
C11' H11E 0.9600 .
C11' H11F 0.9600 .
C12' C9 1.526(8) .
C12' H12D 0.9600 .
C12' H12E 0.9600 .
C12' H12F 0.9600 .
Cd1 O1 2.220(2) 1_665
Cd1 N1 2.270(2) .
Cd1 O5 2.350(2) .
Cd1 O3 2.3896(19) .
Cd1 O4 2.480(2) .
Cd1 O3 2.5508(19) 2_766
Cd1 O2 2.5908(19) 1_665
Cd1 C8 2.747(3) 1_665
O1 C8 1.268(3) .
O1 Cd1 2.2200(19) 1_445
O2 C8 1.255(3) .
O2 Cd1 2.5908(19) 1_445
O3 C1 1.269(3) .
O3 Cd1 2.5509(19) 2_766
O4 C1 1.254(3) .
O5 H1W 0.8371 .
O5 H2W 0.8352 .
O6 H3W 0.8301 .
O6 H4W 0.8313 .
N1 C17 1.326(4) .
N1 C13 1.328(4) .
C1 C2 1.503(3) .
C2 C7 1.394(3) .
C2 C3 1.395(4) .
C3 C4 1.397(3) .
C3 H3 0.9300 .
C4 C5 1.397(4) .
C4 C9 1.533(4) .
C5 C6 1.396(4) .
C5 H5 0.9300 .
C6 C7 1.395(3) .
C6 C8 1.510(3) .
C7 H7 0.9300 .
C8 Cd1 2.747(3) 1_445
C13 C14 1.383(4) .
C13 H13 0.9300 .
C14 C15 1.378(4) .
C14 H14 0.9300 .
C15 C16 1.380(4) .
C15 C15 1.492(5) 2_665
C16 C17 1.381(4) .
C16 H16 0.9300 .
C17 H17 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H1W O2 0.84 2.03 2.839(3) 163.2 2_666
O5 H2W O6 0.84 1.97 2.786(3) 166.3 .
O6 H3W O4 0.83 2.04 2.860(4) 171.1 2_666
O6 H4W O4 0.83 2.21 2.890(4) 139.1 .
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 Cd1 O3 C1 151.53(16) 1_665 .
N1 Cd1 O3 C1 -53.47(18) . .
O5 Cd1 O3 C1 55.37(17) . .
O4 Cd1 O3 C1 -2.27(15) . .
O3 Cd1 O3 C1 -124.36(18) 2_766 .
O2 Cd1 O3 C1 155.73(15) 1_665 .
C8 Cd1 O3 C1 153.98(15) 1_665 .
O1 Cd1 O3 Cd1 -84.11(8) 1_665 2_766
N1 Cd1 O3 Cd1 70.89(10) . 2_766
O5 Cd1 O3 Cd1 179.73(7) . 2_766
O4 Cd1 O3 Cd1 122.09(11) . 2_766
O3 Cd1 O3 Cd1 0.0 2_766 2_766
O2 Cd1 O3 Cd1 -79.91(11) 1_665 2_766
C8 Cd1 O3 Cd1 -81.66(9) 1_665 2_766
O1 Cd1 O4 C1 -34.6(2) 1_665 .
N1 Cd1 O4 C1 140.69(18) . .
O5 Cd1 O4 C1 -125.23(18) . .
O3 Cd1 O4 C1 2.29(15) . .
O3 Cd1 O4 C1 60.17(18) 2_766 .
O2 Cd1 O4 C1 -134.91(19) 1_665 .
C8 Cd1 O4 C1 -61.0(3) 1_665 .
O1 Cd1 N1 C17 -80.2(3) 1_665 .
O5 Cd1 N1 C17 25.9(3) . .
O3 Cd1 N1 C17 144.7(3) . .
O4 Cd1 N1 C17 105.6(3) . .
O3 Cd1 N1 C17 -148.3(3) 2_766 .
O2 Cd1 N1 C17 -53.6(3) 1_665 .
C8 Cd1 N1 C17 -64.3(3) 1_665 .
O1 Cd1 N1 C13 106.9(2) 1_665 .
O5 Cd1 N1 C13 -147.0(2) . .
O3 Cd1 N1 C13 -28.2(3) . .
O4 Cd1 N1 C13 -67.3(2) . .
O3 Cd1 N1 C13 38.8(2) 2_766 .
O2 Cd1 N1 C13 133.5(2) 1_665 .
C8 Cd1 N1 C13 122.8(2) 1_665 .
Cd1 O4 C1 O3 -4.1(3) . .
Cd1 O4 C1 C2 174.3(2) . .
Cd1 O3 C1 O4 4.2(3) . .
Cd1 O3 C1 O4 -106.5(3) 2_766 .
Cd1 O3 C1 C2 -174.2(2) . .
Cd1 O3 C1 C2 75.1(3) 2_766 .
O4 C1 C2 C7 24.0(4) . .
O3 C1 C2 C7 -157.6(2) . .
O4 C1 C2 C3 -156.0(3) . .
O3 C1 C2 C3 22.4(4) . .
C7 C2 C3 C4 -0.5(4) . .
C1 C2 C3 C4 179.5(2) . .
C2 C3 C4 C5 2.1(4) . .
C2 C3 C4 C9 179.6(2) . .
C3 C4 C5 C6 -1.7(4) . .
C9 C4 C5 C6 -179.1(2) . .
C4 C5 C6 C7 -0.4(4) . .
C4 C5 C6 C8 177.1(2) . .
C3 C2 C7 C6 -1.7(4) . .
C1 C2 C7 C6 178.4(2) . .
C5 C6 C7 C2 2.1(4) . .
C8 C6 C7 C2 -175.3(2) . .
Cd1 O2 C8 O1 -2.7(3) 1_445 .
Cd1 O2 C8 C6 175.5(2) 1_445 .
Cd1 O1 C8 O2 3.2(3) 1_445 .
Cd1 O1 C8 C6 -175.07(18) 1_445 .
C7 C6 C8 O2 -9.3(4) . .
C5 C6 C8 O2 173.3(2) . .
C7 C6 C8 O1 169.0(2) . .
C5 C6 C8 O1 -8.5(4) . .
C7 C6 C8 Cd1 148.8(8) . 1_445
C5 C6 C8 Cd1 -28.7(10) . 1_445
C3 C4 C9 C10' 11.3(7) . .
C5 C4 C9 C10' -171.3(7) . .
C3 C4 C9 C12 -175.2(4) . .
C5 C4 C9 C12 2.1(5) . .
C3 C4 C9 C10 61.0(5) . .
C5 C4 C9 C10 -121.6(4) . .
C3 C4 C9 C12' 137.6(6) . .
C5 C4 C9 C12' -45.1(7) . .
C3 C4 C9 C11' -108.4(6) . .
C5 C4 C9 C11' 69.0(6) . .
C3 C4 C9 C11 -54.4(4) . .
C5 C4 C9 C11 123.0(4) . .
C17 N1 C13 C14 0.3(5) . .
Cd1 N1 C13 C14 173.6(3) . .
N1 C13 C14 C15 -0.9(6) . .
C13 C14 C15 C16 0.8(5) . .
C13 C14 C15 C15 -179.5(3) . 2_665
C14 C15 C16 C17 -0.3(6) . .
C15 C15 C16 C17 -179.9(4) 2_665 .
C13 N1 C17 C16 0.3(6) . .
Cd1 N1 C17 C16 -172.9(3) . .
C15 C16 C17 N1 -0.3(7) . .
