#------------------------------------------------------------------------------
#$Date: 2021-05-20 12:56:01 +0300 (Thu, 20 May 2021) $
#$Revision: 265376 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/27/1562736.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_1562736
loop_
_publ_author_name
'He, Jiang-Hong'
'Xiao, Dong-Rong'
'Chen, Hai-Yan'
'Sun, Dian-Zhen'
'Yan, Shi-Wei'
'Wang, Xin'
'Ye, Zhong-Li'
'Luo, Qun-Li'
'Wang, En-Bo'
_publ_section_title
;
 A series of 2D metal--quinolone complexes: Syntheses, structures, and
 physical properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              279
_journal_page_last               288
_journal_paper_doi               10.1016/j.jssc.2012.10.015
_journal_volume                  198
_journal_year                    2013
_chemical_formula_sum            'C31 H28 Cd F N3 O8'
_chemical_formula_weight         701.96
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.44(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.851(3)
_cell_length_b                   19.625(4)
_cell_length_c                   11.026(2)
_cell_measurement_reflns_used    18098
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      1.57
_cell_volume                     2808.4(11)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX 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  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18098
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_T_max  0.7399
_exptl_absorpt_correction_T_min  0.6976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6787
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0285
_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)+(0.0670P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                5813
_reflns_number_total             6787
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-198-270.CIF
_cod_data_source_block           compound-1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        2808.5(10)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1562736
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.279327(11) 0.327206(8) 0.115782(14) 0.02810(7) Uani 1 1 d . . .
F1 F -0.22613(10) 0.35230(10) 0.10504(13) 0.0451(4) Uani 1 1 d . A .
O1 O 0.22463(13) 0.45726(11) -0.21128(19) 0.0547(5) Uani 1 1 d . . .
OW1 O -0.62106(18) 0.35854(12) -0.4512(2) 0.0585(6) Uani 1 1 d D . .
O2 O 0.28282(12) 0.41074(9) -0.01865(18) 0.0455(4) Uani 1 1 d . . .
O3 O 0.12221(11) 0.37000(8) 0.07911(15) 0.0320(3) Uani 1 1 d . . .
O4 O 0.27910(12) 0.24718(9) -0.22558(15) 0.0392(4) Uani 1 1 d . . .
O5 O 0.24251(13) 0.24780(9) -0.04424(15) 0.0404(4) Uani 1 1 d . . .
O6 O -0.58698(12) 0.37749(9) -0.68360(17) 0.0414(4) Uani 1 1 d . . .
O7 O -0.54882(14) 0.31183(12) -0.82390(18) 0.0522(5) Uani 1 1 d . . .
N1 N -0.58507(14) 0.41052(11) -0.2076(2) 0.0402(5) Uani 1 1 d . . .
H1A H -0.6460 0.4171 -0.1971 0.048 Uiso 1 1 calc R . .
H1B H -0.5976 0.3929 -0.2870 0.048 Uiso 1 1 calc R . .
N2 N -0.36434(13) 0.41974(9) -0.10621(18) 0.0303(4) Uani 1 1 d . . .
N3 N -0.06882(13) 0.47929(10) -0.23078(17) 0.0321(4) Uani 1 1 d D . .
C1 C 0.21045(15) 0.43490(12) -0.1143(2) 0.0307(5) Uani 1 1 d . A .
C2 C 0.10221(15) 0.43687(10) -0.11192(19) 0.0258(4) Uani 1 1 d . . .
C3 C 0.06745(14) 0.40412(10) -0.01788(19) 0.0240(4) Uani 1 1 d . A .
C4 C -0.04251(14) 0.41052(10) -0.04138(18) 0.0228(4) Uani 1 1 d . . .
C5 C -0.08602(15) 0.37739(10) 0.0414(2) 0.0270(4) Uani 1 1 d . A .
H5A H -0.0441 0.3521 0.1113 0.032 Uiso 1 1 calc R . .
C6 C -0.18841(16) 0.38229(11) 0.0194(2) 0.0281(4) Uani 1 1 d . . .
C7 C -0.25843(15) 0.41771(10) -0.0873(2) 0.0263(4) Uani 1 1 d . A .
C8 C -0.21548(15) 0.45150(11) -0.1672(2) 0.0279(4) Uani 1 1 d . . .
H8A H -0.2577 0.4772 -0.2363 0.033 Uiso 1 1 calc R A .
C9 C -0.10912(14) 0.44754(10) -0.14534(19) 0.0242(4) Uani 1 1 d . A .
C10 C 0.03190(16) 0.47210(12) -0.2115(2) 0.0333(5) Uani 1 1 d . A .
H10A H 0.0562 0.4929 -0.2710 0.040 Uiso 1 1 calc R . .
C11 C -0.1339(3) 0.5288(2) -0.3286(3) 0.0299(9) Uani 0.677(7) 1 d PDU A 1
H11A H -0.1512 0.5710 -0.2930 0.036 Uiso 0.677(7) 1 calc PR A 1
C12 C -0.2158(3) 0.5015(2) -0.4434(4) 0.0491(12) Uani 0.677(7) 1 d PDU A 1
H12A H -0.2801 0.5265 -0.4768 0.059 Uiso 0.677(7) 1 calc PR A 1
H12B H -0.2219 0.4525 -0.4537 0.059 Uiso 0.677(7) 1 calc PR A 1
C11A C -0.1351(6) 0.4943(4) -0.3600(7) 0.039(2) Uani 0.323(7) 1 d PDU A 2
H11B H -0.1883 0.4597 -0.3978 0.047 Uiso 0.323(7) 1 calc PR A 2
C12A C -0.1755(8) 0.5647(5) -0.3688(9) 0.057(3) Uani 0.323(7) 1 d PDU A 2
H12C H -0.1404 0.5965 -0.3001 0.069 Uiso 0.323(7) 1 calc PR A 2
H12D H -0.2491 0.5717 -0.4098 0.069 Uiso 0.323(7) 1 calc PR A 2
C13 C -0.1165(3) 0.5361(2) -0.4498(3) 0.0898(14) Uani 1 1 d DU . .
H13A H -0.0648 0.5073 -0.4645 0.090 Uiso 0.677(7) 1 calc PR A 1
H13B H -0.1230 0.5813 -0.4876 0.090 Uiso 0.677(7) 1 calc PR A 1
H13C H -0.1540 0.5274 -0.5408 0.090 Uiso 0.323(7) 1 d PR A 2
H13D H -0.0467 0.5525 -0.4305 0.090 Uiso 0.323(7) 1 d PR A 2
C14 C -0.41698(17) 0.35351(12) -0.1190(2) 0.0360(5) Uani 1 1 d . . .
H14A H -0.3757 0.3229 -0.0518 0.043 Uiso 1 1 calc R . .
H14B H -0.4242 0.3335 -0.2021 0.043 Uiso 1 1 calc R . .
C15 C -0.52227(18) 0.36158(14) -0.1084(2) 0.0431(6) Uani 1 1 d . . .
H15A H -0.5567 0.3177 -0.1208 0.052 Uiso 1 1 calc R . .
H15B H -0.5150 0.3780 -0.0227 0.052 Uiso 1 1 calc R . .
C16 C -0.53140(17) 0.47702(13) -0.1974(3) 0.0408(6) Uani 1 1 d . . .
H16A H -0.5248 0.4985 -0.1156 0.049 Uiso 1 1 calc R . .
H16B H -0.5719 0.5069 -0.2666 0.049 Uiso 1 1 calc R . .
C17 C -0.42572(16) 0.46726(12) -0.2060(2) 0.0363(5) Uani 1 1 d . . .
H17A H -0.4327 0.4497 -0.2909 0.044 Uiso 1 1 calc R . .
H17B H -0.3907 0.5108 -0.1951 0.044 Uiso 1 1 calc R . .
C18 C -0.01721(19) 0.32255(11) -0.4332(2) 0.0344(5) Uani 1 1 d . . .
H18A H -0.0326 0.3439 -0.5131 0.041 Uiso 1 1 calc R . .
C19 C 0.08420(17) 0.30618(12) -0.3627(2) 0.0335(5) Uani 1 1 d . . .
H19A H 0.1358 0.3151 -0.3965 0.040 Uiso 1 1 calc R . .
C20 C 0.10862(16) 0.27644(10) -0.24127(19) 0.0273(4) Uani 1 1 d . . .
C21 C 0.03140(17) 0.26540(12) -0.1915(2) 0.0338(5) Uani 1 1 d . . .
H21A H 0.0478 0.2480 -0.1082 0.041 Uiso 1 1 calc R . .
C22 C -0.07056(17) 0.27996(12) -0.2641(2) 0.0336(5) Uani 1 1 d . . .
H22A H -0.1218 0.2710 -0.2298 0.040 Uiso 1 1 calc R . .
C23 C -0.09717(16) 0.30774(11) -0.3871(2) 0.0285(4) Uani 1 1 d . . .
C24 C -0.20694(17) 0.31901(10) -0.4695(2) 0.0290(4) Uani 1 1 d . . .
C25 C -0.28477(19) 0.32109(12) -0.4182(2) 0.0377(5) Uani 1 1 d . . .
H25A H -0.2684 0.3156 -0.3295 0.045 Uiso 1 1 calc R . .
C26 C -0.38713(19) 0.33116(12) -0.4962(2) 0.0392(6) Uani 1 1 d . . .
H26A H -0.4377 0.3342 -0.4590 0.047 Uiso 1 1 calc R . .
C27 C -0.41394(17) 0.33663(11) -0.6296(2) 0.0323(5) Uani 1 1 d . . .
C28 C -0.3369(2) 0.33369(15) -0.6816(3) 0.0460(7) Uani 1 1 d . . .
H28A H -0.3539 0.3370 -0.7708 0.055 Uiso 1 1 calc R . .
C29 C -0.2349(2) 0.32591(13) -0.6036(3) 0.0434(6) Uani 1 1 d . . .
H29A H -0.1842 0.3253 -0.6409 0.052 Uiso 1 1 calc R . .
C30 C 0.21817(17) 0.25600(11) -0.1660(2) 0.0299(4) Uani 1 1 d . . .
C31 C -0.52397(17) 0.34299(13) -0.7177(2) 0.0352(5) Uani 1 1 d . . .
HW1A H -0.652(3) 0.3217(12) -0.478(3) 0.104(16) Uiso 1 1 d D . .
HW1B H -0.606(3) 0.3769(13) -0.510(2) 0.067(11) Uiso 1 1 d 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'
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'
F F 0.0171 0.0103 '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
O2 Cd1 O3 81.29(6) . .
O2 Cd1 O7 91.65(7) . 1_656
O3 Cd1 O7 164.61(7) . 1_656
O2 Cd1 O5 92.25(7) . .
O3 Cd1 O5 100.19(6) . .
O7 Cd1 O5 93.71(7) 1_656 .
O2 Cd1 O4 172.20(7) . 4_566
O3 Cd1 O4 96.74(6) . 4_566
O7 Cd1 O4 88.40(7) 1_656 4_566
O5 Cd1 O4 95.53(7) . 4_566
O2 Cd1 O6 96.63(7) . 1_656
O3 Cd1 O6 112.33(6) . 1_656
O7 Cd1 O6 54.65(7) 1_656 1_656
O5 Cd1 O6 147.21(6) . 1_656
O4 Cd1 O6 77.06(6) 4_566 1_656
O2 Cd1 C31 96.68(7) . 1_656
O3 Cd1 C31 139.67(7) . 1_656
O7 Cd1 C31 27.32(7) 1_656 1_656
O5 Cd1 C31 120.15(7) . 1_656
O4 Cd1 C31 79.88(6) 4_566 1_656
O6 Cd1 C31 27.48(7) 1_656 1_656
HW1A OW1 HW1B 109.7(17) . .
C1 O2 Cd1 129.54(14) . .
C3 O3 Cd1 127.63(13) . .
C30 O4 Cd1 132.40(14) . 4_565
C30 O5 Cd1 129.45(14) . .
C31 O6 Cd1 84.37(14) . 1_454
C31 O7 Cd1 97.28(15) . 1_454
C15 N1 C16 111.28(18) . .
C15 N1 H1A 109.4 . .
C16 N1 H1A 109.4 . .
C15 N1 H1B 109.4 . .
C16 N1 H1B 109.4 . .
H1A N1 H1B 108.0 . .
C7 N2 C17 115.45(17) . .
C7 N2 C14 116.39(17) . .
C17 N2 C14 110.57(17) . .
C10 N3 C9 118.92(18) . .
C10 N3 C11A 116.7(3) . .
C9 N3 C11A 119.6(3) . .
C10 N3 C11 120.9(2) . .
C9 N3 C11 119.5(2) . .
C11A N3 C11 29.9(3) . .
O1 C1 O2 122.4(2) . .
O1 C1 C2 117.78(19) . .
O2 C1 C2 119.81(19) . .
C10 C2 C3 118.62(18) . .
C10 C2 C1 115.49(18) . .
C3 C2 C1 125.87(18) . .
O3 C3 C2 126.37(18) . .
O3 C3 C4 118.45(17) . .
C2 C3 C4 115.16(17) . .
C9 C4 C5 117.38(17) . .
C9 C4 C3 122.66(17) . .
C5 C4 C3 119.95(18) . .
C6 C5 C4 120.40(18) . .
C6 C5 H5A 119.8 . .
C4 C5 H5A 119.8 . .
C5 C6 F1 118.39(18) . .
C5 C6 C7 123.54(18) . .
F1 C6 C7 118.06(17) . .
C8 C7 N2 123.14(19) . .
C8 C7 C6 116.06(18) . .
N2 C7 C6 120.77(18) . .
C7 C8 C9 121.20(19) . .
C7 C8 H8A 119.4 . .
C9 C8 H8A 119.4 . .
N3 C9 C4 118.66(17) . .
N3 C9 C8 119.98(18) . .
C4 C9 C8 121.33(18) . .
N3 C10 C2 125.93(19) . .
N3 C10 H10A 117.0 . .
C2 C10 H10A 117.0 . .
C13 C11 C12 64.5(3) . .
C13 C11 N3 118.5(3) . .
C12 C11 N3 118.2(3) . .
C13 C11 H11A 115.4 . .
C12 C11 H11A 115.4 . .
N3 C11 H11A 115.4 . .
C11 C12 C13 56.9(2) . .
C11 C12 H12A 118.1 . .
C13 C12 H12A 118.1 . .
C11 C12 H12B 118.1 . .
C13 C12 H12B 118.1 . .
H12A C12 H12B 115.3 . .
C13 C11A N3 128.4(6) . .
C13 C11A C12A 63.7(4) . .
N3 C11A C12A 110.7(7) . .
C13 C11A H11B 114.0 . .
N3 C11A H11B 114.0 . .
C12A C11A H11B 114.0 . .
C11A C12A C13 54.8(4) . .
C11A C12A H12C 118.3 . .
C13 C12A H12C 118.3 . .
C11A C12A H12D 118.3 . .
C13 C12A H12D 118.3 . .
H12C C12A H12D 115.5 . .
C11A C13 C11 31.1(3) . .
C11A C13 C12A 61.4(4) . .
C11 C13 C12A 36.1(3) . .
C11A C13 C12 47.0(3) . .
C11 C13 C12 58.7(2) . .
C12A C13 C12 57.9(4) . .
C11A C13 H13A 96.1 . .
C11 C13 H13A 117.9 . .
C12A C13 H13A 153.8 . .
C12 C13 H13A 117.9 . .
C11A C13 H13B 147.2 . .
C11 C13 H13B 117.9 . .
C12A C13 H13B 85.8 . .
C12 C13 H13B 117.9 . .
H13A C13 H13B 115.1 . .
C11A C13 H13C 118.1 . .
C11 C13 H13C 137.4 . .
C12A C13 H13C 118.1 . .
C12 C13 H13C 78.9 . .
H13A C13 H13C 83.3 . .
H13B C13 H13C 77.4 . .
C11A C13 H13D 117.5 . .
C11 C13 H13D 107.8 . .
C12A C13 H13D 116.8 . .
C12 C13 H13D 164.5 . .
H13A C13 H13D 59.4 . .
H13B C13 H13D 74.2 . .
H13C C13 H13D 114.7 . .
N2 C14 C15 111.03(19) . .
N2 C14 H14A 109.4 . .
C15 C14 H14A 109.4 . .
N2 C14 H14B 109.4 . .
C15 C14 H14B 109.4 . .
H14A C14 H14B 108.0 . .
N1 C15 C14 110.03(19) . .
N1 C15 H15A 109.7 . .
C14 C15 H15A 109.7 . .
N1 C15 H15B 109.7 . .
C14 C15 H15B 109.7 . .
H15A C15 H15B 108.2 . .
N1 C16 C17 110.71(19) . .
N1 C16 H16A 109.5 . .
C17 C16 H16A 109.5 . .
N1 C16 H16B 109.5 . .
C17 C16 H16B 109.5 . .
H16A C16 H16B 108.1 . .
N2 C17 C16 110.71(19) . .
N2 C17 H17A 109.5 . .
C16 C17 H17A 109.5 . .
N2 C17 H17B 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 108.1 . .
C19 C18 C23 121.6(2) . .
C19 C18 H18A 119.2 . .
C23 C18 H18A 119.2 . .
C18 C19 C20 119.7(2) . .
C18 C19 H19A 120.1 . .
C20 C19 H19A 120.1 . .
C21 C20 C19 119.21(19) . .
C21 C20 C30 120.70(19) . .
C19 C20 C30 120.1(2) . .
C20 C21 C22 120.8(2) . .
C20 C21 H21A 119.6 . .
C22 C21 H21A 119.6 . .
C23 C22 C21 121.0(2) . .
C23 C22 H22A 119.5 . .
C21 C22 H22A 119.5 . .
C22 C23 C18 117.6(2) . .
C22 C23 C24 121.3(2) . .
C18 C23 C24 121.1(2) . .
C25 C24 C29 117.5(2) . .
C25 C24 C23 122.1(2) . .
C29 C24 C23 120.4(2) . .
C24 C25 C26 121.5(2) . .
C24 C25 H25A 119.2 . .
C26 C25 H25A 119.2 . .
C27 C26 C25 120.2(2) . .
C27 C26 H26A 119.9 . .
C25 C26 H26A 119.9 . .
C28 C27 C26 118.5(2) . .
C28 C27 C31 119.6(2) . .
C26 C27 C31 121.9(2) . .
C29 C28 C27 121.2(2) . .
C29 C28 H28A 119.4 . .
C27 C28 H28A 119.4 . .
C28 C29 C24 120.9(2) . .
C28 C29 H29A 119.5 . .
C24 C29 H29A 119.5 . .
O4 C30 O5 123.9(2) . .
O4 C30 C20 118.86(19) . .
O5 C30 C20 117.3(2) . .
O6 C31 O7 123.1(2) . .
O6 C31 C27 120.3(2) . .
O7 C31 C27 116.6(2) . .
O6 C31 Cd1 68.16(13) . 1_454
O7 C31 Cd1 55.40(12) . 1_454
C27 C31 Cd1 168.51(18) . 1_454
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.2221(17) .
Cd1 O3 2.2339(15) .
Cd1 O7 2.2569(19) 1_656
Cd1 O5 2.2746(16) .
Cd1 O4 2.2792(16) 4_566
Cd1 O6 2.5367(19) 1_656
Cd1 C31 2.720(2) 1_656
F1 C6 1.362(2) .
O1 C1 1.233(3) .
OW1 HW1A 0.836(10) .
OW1 HW1B 0.833(10) .
O2 C1 1.266(3) .
O3 C3 1.265(2) .
O4 C30 1.249(3) .
O4 Cd1 2.2792(16) 4_565
O5 C30 1.276(3) .
O6 C31 1.261(3) .
O6 Cd1 2.5367(19) 1_454
O7 C31 1.258(3) .
O7 Cd1 2.2569(19) 1_454
N1 C15 1.487(3) .
N1 C16 1.487(3) .
N1 H1A 0.9000 .
N1 H1B 0.9000 .
N2 C7 1.408(2) .
N2 C17 1.466(3) .
N2 C14 1.473(3) .
N3 C10 1.343(3) .
N3 C9 1.398(2) .
N3 C11A 1.430(6) .
N3 C11 1.498(4) .
C1 C2 1.509(3) .
C2 C10 1.373(3) .
C2 C3 1.438(3) .
C3 C4 1.458(3) .
C4 C9 1.398(3) .
C4 C5 1.415(3) .
C5 C6 1.356(3) .
C5 H5A 0.9300 .
C6 C7 1.418(3) .
C7 C8 1.391(3) .
C8 C9 1.409(3) .
C8 H8A 0.9300 .
C10 H10A 0.9300 .
C11 C13 1.445(4) .
C11 C12 1.474(5) .
C11 H11A 0.9800 .
C12 C13 1.557(5) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C11A C13 1.379(6) .
C11A C12A 1.482(8) .
C11A H11B 0.9800 .
C12A C13 1.513(7) .
C12A H12C 0.9700 .
C12A H12D 0.9700 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C13 H13C 0.9701 .
C13 H13D 0.9700 .
C14 C15 1.512(3) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.512(3) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C19 1.385(3) .
C18 C23 1.401(3) .
C18 H18A 0.9300 .
C19 C20 1.390(3) .
C19 H19A 0.9300 .
C20 C21 1.379(3) .
C20 C30 1.507(3) .
C21 C22 1.388(3) .
C21 H21A 0.9300 .
C22 C23 1.387(3) .
C22 H22A 0.9300 .
C23 C24 1.490(3) .
C24 C25 1.382(3) .
C24 C29 1.399(3) .
C25 C26 1.392(3) .
C25 H25A 0.9300 .
C26 C27 1.389(3) .
C26 H26A 0.9300 .
C27 C28 1.378(3) .
C27 C31 1.499(3) .
C28 C29 1.382(4) .
C28 H28A 0.9300 .
C29 H29A 0.9300 .
C31 Cd1 2.720(2) 1_454
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O3 Cd1 O2 C1 -33.9(2) . . . .
O7 Cd1 O2 C1 159.9(2) 1_656 . . .
O5 Cd1 O2 C1 66.1(2) . . . .
O4 Cd1 O2 C1 -109.8(4) 4_566 . . .
O6 Cd1 O2 C1 -145.5(2) 1_656 . . .
C31 Cd1 O2 C1 -173.2(2) 1_656 . . .
O2 Cd1 O3 C3 23.92(17) . . . .
O7 Cd1 O3 C3 87.4(3) 1_656 . . .
O5 Cd1 O3 C3 -66.82(17) . . . .
O4 Cd1 O3 C3 -163.70(17) 4_566 . . .
O6 Cd1 O3 C3 117.55(16) 1_656 . . .
C31 Cd1 O3 C3 114.01(17) 1_656 . . .
O2 Cd1 O5 C30 -9.4(2) . . . .
O3 Cd1 O5 C30 72.1(2) . . . .
O7 Cd1 O5 C30 -101.2(2) 1_656 . . .
O4 Cd1 O5 C30 170.0(2) 4_566 . . .
O6 Cd1 O5 C30 -115.32(19) 1_656 . . .
C31 Cd1 O5 C30 -108.5(2) 1_656 . . .
Cd1 O2 C1 O1 -147.1(2) . . . .
Cd1 O2 C1 C2 32.8(3) . . . .
O1 C1 C2 C10 -8.5(3) . . . .
O2 C1 C2 C10 171.6(2) . . . .
O1 C1 C2 C3 169.8(2) . . . .
O2 C1 C2 C3 -10.1(3) . . . .
Cd1 O3 C3 C2 -15.7(3) . . . .
Cd1 O3 C3 C4 162.64(13) . . . .
C10 C2 C3 O3 -179.9(2) . . . .
C1 C2 C3 O3 1.8(3) . . . .
C10 C2 C3 C4 1.7(3) . . . .
C1 C2 C3 C4 -176.59(18) . . . .
O3 C3 C4 C9 179.52(18) . . . .
C2 C3 C4 C9 -1.9(3) . . . .
O3 C3 C4 C5 -1.7(3) . . . .
C2 C3 C4 C5 176.84(18) . . . .
C9 C4 C5 C6 -0.3(3) . . . .
C3 C4 C5 C6 -179.13(19) . . . .
C4 C5 C6 F1 -176.92(19) . . . .
C4 C5 C6 C7 2.3(3) . . . .
C17 N2 C7 C8 -7.7(3) . . . .
C14 N2 C7 C8 124.4(2) . . . .
C17 N2 C7 C6 169.9(2) . . . .
C14 N2 C7 C6 -58.0(3) . . . .
C5 C6 C7 C8 -3.5(3) . . . .
F1 C6 C7 C8 175.69(19) . . . .
C5 C6 C7 N2 178.7(2) . . . .
F1 C6 C7 N2 -2.1(3) . . . .
N2 C7 C8 C9 -179.42(19) . . . .
C6 C7 C8 C9 2.9(3) . . . .
C10 N3 C9 C4 1.2(3) . . . .
C11A N3 C9 C4 156.0(5) . . . .
C11 N3 C9 C4 -169.5(2) . . . .
C10 N3 C9 C8 -176.8(2) . . . .
C11A N3 C9 C8 -22.1(5) . . . .
C11 N3 C9 C8 12.5(3) . . . .
C5 C4 C9 N3 -178.30(18) . . . .
C3 C4 C9 N3 0.5(3) . . . .
C5 C4 C9 C8 -0.3(3) . . . .
C3 C4 C9 C8 178.52(19) . . . .
C7 C8 C9 N3 176.9(2) . . . .
C7 C8 C9 C4 -1.1(3) . . . .
C9 N3 C10 C2 -1.5(4) . . . .
C11A N3 C10 C2 -157.0(5) . . . .
C11 N3 C10 C2 169.1(3) . . . .
C3 C2 C10 N3 -0.1(4) . . . .
C1 C2 C10 N3 178.4(2) . . . .
C10 N3 C11 C13 38.8(5) . . . .
C9 N3 C11 C13 -150.7(3) . . . .
C11A N3 C11 C13 -51.9(7) . . . .
C10 N3 C11 C12 113.4(3) . . . .
C9 N3 C11 C12 -76.1(4) . . . .
C11A N3 C11 C12 22.7(6) . . . .
N3 C11 C12 C13 -110.2(3) . . . .
C10 N3 C11A C13 -38.5(10) . . . .
C9 N3 C11A C13 166.2(6) . . . .
C11 N3 C11A C13 67.6(8) . . . .
C10 N3 C11A C12A -110.8(6) . . . .
C9 N3 C11A C12A 93.9(6) . . . .
C11 N3 C11A C12A -4.7(5) . . . .
N3 C11A C12A C13 123.7(6) . . . .
N3 C11A C13 C11 -67.9(9) . . . .
C12A C11A C13 C11 28.5(7) . . . .
N3 C11A C13 C12A -96.4(10) . . . .
N3 C11A C13 C12 -167.7(12) . . . .
C12A C11A C13 C12 -71.3(6) . . . .
C12 C11 C13 C11A -57.5(7) . . . .
N3 C11 C13 C11A 52.1(6) . . . .
C12 C11 C13 C12A 77.2(8) . . . .
N3 C11 C13 C12A -173.3(8) . . . .
N3 C11 C13 C12 109.6(4) . . . .
C11A C12A C13 C11 -24.7(6) . . . .
C11A C12A C13 C12 54.9(4) . . . .
C11 C12 C13 C11A 36.5(5) . . . .
C11 C12 C13 C12A -42.8(4) . . . .
C7 N2 C14 C15 167.16(19) . . . .
C17 N2 C14 C15 -58.5(3) . . . .
C16 N1 C15 C14 -55.4(3) . . . .
N2 C14 C15 N1 56.8(3) . . . .
C15 N1 C16 C17 55.5(3) . . . .
C7 N2 C17 C16 -167.23(19) . . . .
C14 N2 C17 C16 58.0(2) . . . .
N1 C16 C17 N2 -56.5(3) . . . .
C23 C18 C19 C20 -2.2(4) . . . .
C18 C19 C20 C21 -1.7(3) . . . .
C18 C19 C20 C30 177.7(2) . . . .
C19 C20 C21 C22 3.7(3) . . . .
C30 C20 C21 C22 -175.6(2) . . . .
C20 C21 C22 C23 -1.8(4) . . . .
C21 C22 C23 C18 -2.1(3) . . . .
C21 C22 C23 C24 175.6(2) . . . .
C19 C18 C23 C22 4.1(3) . . . .
C19 C18 C23 C24 -173.6(2) . . . .
C22 C23 C24 C25 18.6(3) . . . .
C18 C23 C24 C25 -163.8(2) . . . .
C22 C23 C24 C29 -159.5(2) . . . .
C18 C23 C24 C29 18.1(3) . . . .
C29 C24 C25 C26 -1.4(3) . . . .
C23 C24 C25 C26 -179.5(2) . . . .
C24 C25 C26 C27 2.6(4) . . . .
C25 C26 C27 C28 -1.7(4) . . . .
C25 C26 C27 C31 176.0(2) . . . .
C26 C27 C28 C29 -0.4(4) . . . .
C31 C27 C28 C29 -178.2(2) . . . .
C27 C28 C29 C24 1.7(4) . . . .
C25 C24 C29 C28 -0.8(4) . . . .
C23 C24 C29 C28 177.4(2) . . . .
Cd1 O4 C30 O5 117.2(2) 4_565 . . .
Cd1 O4 C30 C20 -61.7(3) 4_565 . . .
Cd1 O5 C30 O4 102.5(2) . . . .
Cd1 O5 C30 C20 -78.5(2) . . . .
C21 C20 C30 O4 158.6(2) . . . .
C19 C20 C30 O4 -20.8(3) . . . .
C21 C20 C30 O5 -20.4(3) . . . .
C19 C20 C30 O5 160.2(2) . . . .
Cd1 O6 C31 O7 7.8(2) 1_454 . . .
Cd1 O6 C31 C27 -171.3(2) 1_454 . . .
Cd1 O7 C31 O6 -8.8(3) 1_454 . . .
Cd1 O7 C31 C27 170.34(17) 1_454 . . .
C28 C27 C31 O6 -144.9(2) . . . .
C26 C27 C31 O6 37.4(3) . . . .
C28 C27 C31 O7 35.9(3) . . . .
C26 C27 C31 O7 -141.8(2) . . . .
C28 C27 C31 Cd1 79.8(9) . . . 1_454
C26 C27 C31 Cd1 -97.9(8) . . . 1_454
