#------------------------------------------------------------------------------
#$Date: 2018-09-24 09:49:13 +0300 (Mon, 24 Sep 2018) $
#$Revision: 211137 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/35/1543562.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_1543562
loop_
_publ_author_name
'Xin Wang'
'Shi-Wei Yan'
'Juan Yang'
'Dong-Rong Xiao'
'Hua-Yi Zhang'
'Jin-Ling Zhang'
'Xiao-Lin Chi'
'En-Bo Wang'
_publ_section_title
;
 Three interdigitated metal-quinolone complexes from self-assembly of
 mixed ligands and cadmium salts
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              208
_journal_page_last               215
_journal_paper_doi               10.1016/j.ica.2013.09.031
_journal_volume                  409B
_journal_year                    2014
_chemical_formula_sum            'C34 H32 Cd2 F N3 O14'
_chemical_formula_weight         950.43
_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
_cell_angle_alpha                106.64(3)
_cell_angle_beta                 91.51(3)
_cell_angle_gamma                95.39(3)
_cell_formula_units_Z            2
_cell_length_a                   10.242(2)
_cell_length_b                   11.495(2)
_cell_length_c                   15.233(3)
_cell_measurement_reflns_used    12516
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.13
_cell_volume                     1708.0(6)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_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      295(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Rigaku RAXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12516
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    1.327
_exptl_absorpt_correction_T_max  0.6394
_exptl_absorpt_correction_T_min  0.6188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8 March, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.986
_refine_diff_density_min         -1.378
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.267
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         5754
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.290
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1591
_refine_ls_wR_factor_ref         0.1644
_reflns_number_gt                5114
_reflns_number_total             5754
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2014-409B-208-215-3.CIF
_cod_data_source_block           compound-3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_journal_paper_doi' value 'doi:10.1016/j.ica.2013.09.031' was
changed to '10.1016/j.ica.2013.09.031'.

Automatic conversion script
Id: cif_fix_values 6433 2018-09-21 13:16:33Z andrius 
;
_cod_original_cell_volume        1708.1(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1543562
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
Cd1 Cd 0.72687(4) 0.81369(4) 0.22962(3) 0.01741(17) Uani 1 1 d . . .
Cd2 Cd 0.00270(4) 0.82861(4) 0.06090(3) 0.02028(18) Uani 1 1 d . . .
F1 F 0.6292(8) 0.6808(4) 0.6490(3) 0.0720(19) Uani 1 1 d U A .
OW1 O -0.0568(5) 0.6298(4) -0.0001(3) 0.0300(11) Uani 1 1 d D . .
O1 O 0.8894(5) 0.4902(4) 0.1162(3) 0.0291(11) Uani 1 1 d . . .
O2 O 0.7346(5) 0.6160(4) 0.1485(3) 0.0219(10) Uani 1 1 d . . .
OW2 O 0.0286(5) 1.0323(4) 0.1325(4) 0.0270(10) Uani 1 1 d D . .
O3 O 0.7118(5) 0.7109(4) 0.3398(3) 0.0285(11) Uani 1 1 d . . .
C11 C 0.8174(10) 0.2261(7) 0.4217(6) 0.061(3) Uani 1 1 d DU . .
O5 O 0.4883(5) 0.8013(4) 0.2204(3) 0.0230(10) Uani 1 1 d . . .
O7 O -0.0077(5) 0.8013(4) 0.2017(3) 0.0237(10) Uani 1 1 d . . .
O9 O 0.7234(6) 0.8592(5) 0.0949(4) 0.0365(12) Uani 1 1 d . . .
O12 O 0.1366(5) 0.8323(4) -0.0701(3) 0.0275(11) Uani 1 1 d . . .
O11 O 0.2270(5) 0.8185(5) 0.0586(4) 0.0345(12) Uani 1 1 d . . .
O8 O -0.0976(5) 0.9307(4) 0.3129(3) 0.0293(11) Uani 1 1 d . . .
O10 O 0.8347(5) 0.8541(4) -0.0263(3) 0.0277(10) Uani 1 1 d . . .
O6 O 0.6017(5) 0.9624(4) 0.3174(4) 0.0301(11) Uani 1 1 d . . .
N1 N 0.6602(6) 0.4139(5) 0.8345(4) 0.0252(12) Uani 1 1 d . . .
H1A H 0.6298 0.3337 0.8107 0.030 Uiso 1 1 calc R . .
N2 N 0.7087(6) 0.4756(5) 0.6680(4) 0.0287(13) Uani 1 1 d . . .
N3 N 0.8443(7) 0.3914(6) 0.3509(5) 0.0443(19) Uani 1 1 d D . .
C1 C 0.8091(7) 0.5476(5) 0.1707(4) 0.0208(13) Uani 1 1 d . A .
C2 C 0.8032(6) 0.5282(6) 0.2647(5) 0.0196(13) Uani 1 1 d . . .
C3 C 0.7399(7) 0.5721(6) 0.4210(5) 0.0252(14) Uani 1 1 d . . .
C4 C 0.7496(7) 0.6129(5) 0.3401(4) 0.0210(13) Uani 1 1 d . A .
C5 C 0.6821(9) 0.6441(6) 0.4983(5) 0.038(2) Uani 1 1 d . A .
H5A H 0.6473 0.7152 0.4962 0.046 Uiso 1 1 calc R . .
C6 C 0.6780(11) 0.6087(7) 0.5746(5) 0.046(2) Uani 1 1 d . . .
C7 C 0.7208(8) 0.4977(6) 0.5832(5) 0.0299(16) Uani 1 1 d . A .
C8 C 0.7732(7) 0.4240(5) 0.5062(5) 0.0261(15) Uani 1 1 d D . .
C9 C 0.7863(7) 0.4645(6) 0.4264(5) 0.0269(15) Uani 1 1 d . A .
C10 C 0.8492(9) 0.4265(7) 0.2743(6) 0.040(2) Uani 1 1 d . A .
H10A H 0.8870 0.3770 0.2242 0.048 Uiso 1 1 calc R . .
O4 O 0.8080(6) 0.3140(5) 0.5092(4) 0.0416(14) Uani 1 1 d DU A .
C12 C 0.8747(11) 0.2628(9) 0.3409(8) 0.027(3) Uani 0.50 1 d PDU A 1
H12A H 0.8501 0.2047 0.2805 0.032 Uiso 0.50 1 calc PR A 1
C13 C 1.0221(13) 0.2799(15) 0.3693(12) 0.039(4) Uani 0.50 1 d PDU A 1
H13A H 1.0714 0.3032 0.3231 0.059 Uiso 0.50 1 calc PR A 1
H13B H 1.0484 0.2046 0.3756 0.059 Uiso 0.50 1 calc PR A 1
H13C H 1.0384 0.3425 0.4268 0.059 Uiso 0.50 1 calc PR A 1
C12A C 0.9232(11) 0.3071(10) 0.3842(9) 0.027(3) Uani 0.50 1 d PDU A 2
H12B H 0.9877 0.3535 0.4333 0.032 Uiso 0.50 1 calc PR A 2
C13A C 0.9920(16) 0.2317(14) 0.3021(10) 0.037(3) Uani 0.50 1 d PDU A 2
H13D H 1.0552 0.2846 0.2822 0.055 Uiso 0.50 1 calc PR A 2
H13E H 0.9281 0.1923 0.2527 0.055 Uiso 0.50 1 calc PR A 2
H13F H 1.0359 0.1711 0.3199 0.055 Uiso 0.50 1 calc PR A 2
C14 C 0.5749(7) 0.4538(7) 0.6959(5) 0.0299(15) Uani 1 1 d . . .
H14A H 0.5424 0.3685 0.6691 0.036 Uiso 1 1 calc R . .
H14B H 0.5178 0.5026 0.6730 0.036 Uiso 1 1 calc R . .
C15 C 0.5714(7) 0.4854(6) 0.7966(5) 0.0287(15) Uani 1 1 d . . .
H15A H 0.4823 0.4686 0.8131 0.034 Uiso 1 1 calc R . .
H15B H 0.5981 0.5719 0.8231 0.034 Uiso 1 1 calc R . .
C16 C 0.7973(7) 0.4302(7) 0.8019(5) 0.0267(14) Uani 1 1 d . . .
H16A H 0.8346 0.5142 0.8288 0.032 Uiso 1 1 calc R . .
H16B H 0.8524 0.3780 0.8225 0.032 Uiso 1 1 calc R . .
C17 C 0.7965(7) 0.3998(7) 0.6995(5) 0.0321(16) Uani 1 1 d . . .
H17A H 0.8847 0.4149 0.6808 0.038 Uiso 1 1 calc R . .
H17B H 0.7663 0.3141 0.6721 0.038 Uiso 1 1 calc R . .
C18 C 0.6574(9) 0.4429(7) 0.9350(5) 0.0368(18) Uani 1 1 d . . .
H18A H 0.7152 0.3947 0.9567 0.055 Uiso 1 1 calc R . .
H18B H 0.5695 0.4248 0.9514 0.055 Uiso 1 1 calc R . .
H18C H 0.6855 0.5280 0.9625 0.055 Uiso 1 1 calc R . .
C19 C 0.3685(7) 0.9419(5) 0.3283(4) 0.0207(13) Uani 1 1 d . . .
C20 C 0.3755(7) 1.0139(6) 0.4182(5) 0.0265(14) Uani 1 1 d . . .
H20A H 0.4572 1.0440 0.4483 0.032 Uiso 1 1 calc R . .
C21 C 0.2622(7) 1.0419(6) 0.4643(5) 0.0265(14) Uani 1 1 d . . .
H21A H 0.2669 1.0865 0.5259 0.032 Uiso 1 1 calc R . .
C22 C 0.1416(7) 1.0017(5) 0.4159(4) 0.0237(14) Uani 1 1 d . . .
H22A H 0.0649 1.0224 0.4452 0.028 Uiso 1 1 calc R . .
C23 C 0.1333(7) 0.9305(5) 0.3238(4) 0.0207(13) Uani 1 1 d . . .
C24 C 0.2476(6) 0.9008(5) 0.2810(4) 0.0177(12) Uani 1 1 d . . .
H24A H 0.2437 0.8529 0.2202 0.021 Uiso 1 1 calc R . .
C25 C 0.4945(6) 0.9006(6) 0.2852(5) 0.0205(13) Uani 1 1 d . . .
C26 C 0.0002(7) 0.8856(6) 0.2761(5) 0.0229(14) Uani 1 1 d . . .
C27 C 0.5016(8) 0.8540(7) -0.1854(5) 0.0334(16) Uani 1 1 d . . .
H27A H 0.5080 0.8593 -0.2449 0.040 Uiso 1 1 calc R . .
C28 C 0.6110(7) 0.8538(6) -0.1330(5) 0.0249(14) Uani 1 1 d . . .
H28A H 0.6927 0.8579 -0.1578 0.030 Uiso 1 1 calc R . .
C29 C 0.6044(6) 0.8477(5) -0.0434(4) 0.0202(13) Uani 1 1 d . . .
C30 C 0.4818(6) 0.8401(5) -0.0065(5) 0.0199(13) Uani 1 1 d . . .
H30A H 0.4759 0.8365 0.0535 0.024 Uiso 1 1 calc R . .
C31 C 0.3702(7) 0.8379(5) -0.0586(4) 0.0230(14) Uani 1 1 d . . .
C32 C 0.3788(8) 0.8459(6) -0.1475(5) 0.0304(16) Uani 1 1 d . . .
H32A H 0.3028 0.8458 -0.1822 0.036 Uiso 1 1 calc R . .
C33 C 0.7290(6) 0.8531(5) 0.0135(5) 0.0218(14) Uani 1 1 d . . .
C34 C 0.2347(7) 0.8306(6) -0.0203(5) 0.0244(14) Uani 1 1 d . . .
HW1A H -0.004(7) 0.589(6) -0.034(5) 0.04(2) Uiso 1 1 d D . .
HW1B H -0.080(11) 0.594(8) 0.039(6) 0.10(4) Uiso 1 1 d D . .
HW2B H 0.089(6) 1.073(8) 0.114(8) 0.07(3) Uiso 1 1 d D . .
HW2A H -0.042(5) 1.063(9) 0.129(8) 0.08(4) 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
O8 Cd1 O9 105.34(19) 1_655 .
O8 Cd1 O2 122.55(17) 1_655 .
O9 Cd1 O2 87.92(18) . .
O8 Cd1 O3 87.92(19) 1_655 .
O9 Cd1 O3 163.35(19) . .
O2 Cd1 O3 76.30(16) . .
O8 Cd1 O6 85.60(17) 1_655 .
O9 Cd1 O6 100.83(19) . .
O2 Cd1 O6 147.43(17) . .
O3 Cd1 O6 90.02(17) . .
O8 Cd1 O5 140.46(15) 1_655 .
O9 Cd1 O5 87.65(19) . .
O2 Cd1 O5 94.56(16) . .
O3 Cd1 O5 88.31(18) . .
O6 Cd1 O5 55.06(16) . .
O8 Cd1 C25 112.71(18) 1_655 .
O9 Cd1 C25 96.3(2) . .
O2 Cd1 C25 121.12(19) . .
O3 Cd1 C25 87.51(18) . .
O6 Cd1 C25 27.36(19) . .
O5 Cd1 C25 27.79(18) . .
OW1 Cd2 O10 85.33(19) . 1_455
OW1 Cd2 O7 88.84(18) . .
O10 Cd2 O7 126.56(17) 1_455 .
OW1 Cd2 OW2 170.21(19) . .
O10 Cd2 OW2 89.91(18) 1_455 .
O7 Cd2 OW2 87.14(17) . .
OW1 Cd2 O11 96.9(2) . .
O10 Cd2 O11 140.36(18) 1_455 .
O7 Cd2 O11 93.07(18) . .
OW2 Cd2 O11 92.27(19) . .
OW1 Cd2 O12 90.80(17) . .
O10 Cd2 O12 85.69(16) 1_455 .
O7 Cd2 O12 147.56(16) . .
OW2 Cd2 O12 97.37(17) . .
O11 Cd2 O12 54.78(17) . .
OW1 Cd2 C34 95.77(19) . .
O10 Cd2 C34 112.93(19) 1_455 .
O7 Cd2 C34 120.51(19) . .
OW2 Cd2 C34 93.95(19) . .
O11 Cd2 C34 27.4(2) . .
O12 Cd2 C34 27.41(19) . .
Cd2 OW1 HW1A 117(6) . .
Cd2 OW1 HW1B 113(8) . .
HW1A OW1 HW1B 108.9(19) . .
C1 O2 Cd1 123.4(4) . .
Cd2 OW2 HW2B 116(7) . .
Cd2 OW2 HW2A 110(8) . .
HW2B OW2 HW2A 108.7(19) . .
C4 O3 Cd1 130.3(4) . .
O4 C11 C12 121.8(7) . .
O4 C11 C12A 96.3(7) . .
C12 C11 C12A 30.7(6) . .
C25 O5 Cd1 89.2(4) . .
C26 O7 Cd2 125.2(4) . .
C33 O9 Cd1 163.3(5) . .
C34 O12 Cd2 87.5(4) . .
C34 O11 Cd2 94.2(4) . .
C26 O8 Cd1 105.5(4) . 1_455
C33 O10 Cd2 111.2(4) . 1_655
C25 O6 Cd1 93.1(4) . .
C18 N1 C15 112.0(6) . .
C18 N1 C16 113.1(6) . .
C15 N1 C16 110.0(5) . .
C18 N1 H1A 107.1 . .
C15 N1 H1A 107.1 . .
C16 N1 H1A 107.1 . .
C7 N2 C14 116.7(6) . .
C7 N2 C17 121.5(6) . .
C14 N2 C17 110.5(5) . .
C10 N3 C9 118.1(6) . .
C10 N3 C12A 131.2(7) . .
C9 N3 C12A 108.0(7) . .
C10 N3 C12 115.7(7) . .
C9 N3 C12 124.7(6) . .
C12A N3 C12 31.9(6) . .
O2 C1 O1 122.6(6) . .
O2 C1 C2 119.8(5) . .
O1 C1 C2 117.6(5) . .
C10 C2 C4 121.2(6) . .
C10 C2 C1 116.7(6) . .
C4 C2 C1 122.1(5) . .
C9 C3 C5 118.3(6) . .
C9 C3 C4 122.5(6) . .
C5 C3 C4 119.2(6) . .
O3 C4 C2 126.1(6) . .
O3 C4 C3 120.2(6) . .
C2 C4 C3 113.7(5) . .
C6 C5 C3 119.1(7) . .
C6 C5 H5A 120.5 . .
C3 C5 H5A 120.5 . .
C5 C6 F1 118.7(7) . .
C5 C6 C7 124.9(7) . .
F1 C6 C7 116.4(6) . .
C8 C7 N2 126.7(6) . .
C8 C7 C6 116.3(6) . .
N2 C7 C6 117.0(6) . .
O4 C8 C7 118.4(6) . .
O4 C8 C9 122.2(6) . .
C7 C8 C9 119.4(6) . .
C3 C9 N3 119.6(6) . .
C3 C9 C8 121.8(6) . .
N3 C9 C8 118.5(6) . .
N3 C10 C2 124.7(7) . .
N3 C10 H10A 117.7 . .
C2 C10 H10A 117.7 . .
C8 O4 C11 115.4(5) . .
N3 C12 C11 107.0(7) . .
N3 C12 C13 102.8(9) . .
C11 C12 C13 100.4(10) . .
N3 C12 H12A 115.0 . .
C11 C12 H12A 115.0 . .
C13 C12 H12A 115.0 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N3 C12A C13A 107.7(9) . .
N3 C12A C11 104.2(7) . .
C13A C12A C11 112.7(10) . .
N3 C12A H12B 110.7 . .
C13A C12A H12B 110.7 . .
C11 C12A H12B 110.7 . .
C12A C13A H13D 109.5 . .
C12A C13A H13E 109.5 . .
H13D C13A H13E 109.5 . .
C12A C13A H13F 109.5 . .
H13D C13A H13F 109.5 . .
H13E C13A H13F 109.5 . .
N2 C14 C15 111.1(6) . .
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 . .
C14 C15 N1 111.0(6) . .
C14 C15 H15A 109.4 . .
N1 C15 H15A 109.4 . .
C14 C15 H15B 109.4 . .
N1 C15 H15B 109.4 . .
H15A C15 H15B 108.0 . .
C17 C16 N1 111.6(6) . .
C17 C16 H16A 109.3 . .
N1 C16 H16A 109.3 . .
C17 C16 H16B 109.3 . .
N1 C16 H16B 109.3 . .
H16A C16 H16B 108.0 . .
N2 C17 C16 109.2(6) . .
N2 C17 H17A 109.8 . .
C16 C17 H17A 109.8 . .
N2 C17 H17B 109.8 . .
C16 C17 H17B 109.8 . .
H17A C17 H17B 108.3 . .
N1 C18 H18A 109.5 . .
N1 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
N1 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20 C19 C24 120.4(6) . .
C20 C19 C25 118.6(6) . .
C24 C19 C25 120.9(6) . .
C19 C20 C21 120.8(7) . .
C19 C20 H20A 119.6 . .
C21 C20 H20A 119.6 . .
C20 C21 C22 118.3(6) . .
C20 C21 H21A 120.8 . .
C22 C21 H21A 120.8 . .
C21 C22 C23 121.2(6) . .
C21 C22 H22A 119.4 . .
C23 C22 H22A 119.4 . .
C24 C23 C22 118.9(6) . .
C24 C23 C26 122.1(6) . .
C22 C23 C26 118.9(6) . .
C23 C24 C19 120.2(6) . .
C23 C24 H24A 119.9 . .
C19 C24 H24A 119.9 . .
O6 C25 O5 122.2(6) . .
O6 C25 C19 119.0(6) . .
O5 C25 C19 118.7(6) . .
O6 C25 Cd1 59.5(3) . .
O5 C25 Cd1 63.0(3) . .
C19 C25 Cd1 171.5(4) . .
O8 C26 O7 122.9(7) . .
O8 C26 C23 118.8(6) . .
O7 C26 C23 118.3(6) . .
C28 C27 C32 118.4(6) . .
C28 C27 H27A 120.8 . .
C32 C27 H27A 120.8 . .
C27 C28 C29 122.0(6) . .
C27 C28 H28A 119.0 . .
C29 C28 H28A 119.0 . .
C28 C29 C30 119.0(6) . .
C28 C29 C33 120.0(6) . .
C30 C29 C33 120.9(6) . .
C31 C30 C29 120.1(6) . .
C31 C30 H30A 120.0 . .
C29 C30 H30A 120.0 . .
C30 C31 C32 120.1(6) . .
C30 C31 C34 121.5(6) . .
C32 C31 C34 118.4(6) . .
C31 C32 C27 120.4(7) . .
C31 C32 H32A 119.8 . .
C27 C32 H32A 119.8 . .
O9 C33 O10 123.5(6) . .
O9 C33 C29 119.7(6) . .
O10 C33 C29 116.7(6) . .
O12 C34 O11 123.2(6) . .
O12 C34 C31 118.6(6) . .
O11 C34 C31 118.2(6) . .
O12 C34 Cd2 65.1(4) . .
O11 C34 Cd2 58.3(4) . .
C31 C34 Cd2 175.4(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O8 2.258(5) 1_655
Cd1 O9 2.258(5) .
Cd1 O2 2.265(4) .
Cd1 O3 2.313(4) .
Cd1 O6 2.355(5) .
Cd1 O5 2.432(5) .
Cd1 C25 2.730(6) .
Cd2 OW1 2.225(5) .
Cd2 O10 2.238(5) 1_455
Cd2 O7 2.259(4) .
Cd2 OW2 2.268(5) .
Cd2 O11 2.311(5) .
Cd2 O12 2.459(5) .
Cd2 C34 2.709(7) .
F1 C6 1.339(10) .
OW1 HW1A 0.841(11) .
OW1 HW1B 0.841(11) .
O1 C1 1.275(8) .
O2 C1 1.252(8) .
OW2 HW2B 0.842(11) .
OW2 HW2A 0.843(11) .
O3 C4 1.227(7) .
C11 O4 1.436(8) .
C11 C12 1.525(9) .
C11 C12A 1.586(9) .
O5 C25 1.273(8) .
O7 C26 1.258(8) .
O9 C33 1.225(9) .
O12 C34 1.248(9) .
O11 C34 1.252(9) .
O8 C26 1.243(8) .
O8 Cd1 2.258(5) 1_455
O10 C33 1.255(8) .
O10 Cd2 2.238(5) 1_655
O6 C25 1.256(8) .
N1 C18 1.473(9) .
N1 C15 1.490(8) .
N1 C16 1.514(8) .
N1 H1A 0.9100 .
N2 C7 1.393(9) .
N2 C14 1.466(9) .
N2 C17 1.470(8) .
N3 C10 1.342(10) .
N3 C9 1.399(10) .
N3 C12A 1.502(8) .
N3 C12 1.504(9) .
C1 C2 1.512(8) .
C2 C10 1.344(9) .
C2 C4 1.436(9) .
C3 C9 1.389(9) .
C3 C5 1.412(10) .
C3 C4 1.441(9) .
C5 C6 1.336(10) .
C5 H5A 0.9300 .
C6 C7 1.427(10) .
C7 C8 1.390(10) .
C8 O4 1.357(6) .
C8 C9 1.426(9) .
C10 H10A 0.9300 .
C12 C13 1.538(10) .
C12 H12A 0.9800 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C12A C13A 1.534(9) .
C12A H12B 0.9800 .
C13A H13D 0.9600 .
C13A H13E 0.9600 .
C13A H13F 0.9600 .
C14 C15 1.474(10) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.497(9) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 C20 1.377(10) .
C19 C24 1.387(9) .
C19 C25 1.517(9) .
C20 C21 1.388(10) .
C20 H20A 0.9300 .
C21 C22 1.390(10) .
C21 H21A 0.9300 .
C22 C23 1.403(9) .
C22 H22A 0.9300 .
C23 C24 1.379(9) .
C23 C26 1.502(10) .
C24 H24A 0.9300 .
C27 C28 1.358(10) .
C27 C32 1.404(11) .
C27 H27A 0.9300 .
C28 C29 1.390(9) .
C28 H28A 0.9300 .
C29 C30 1.394(9) .
C29 C33 1.510(9) .
C30 C31 1.368(10) .
C30 H30A 0.9300 .
C31 C32 1.389(9) .
C31 C34 1.523(10) .
C32 H32A 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
C15 H15A O2 0.97 2.49 3.448(9) 168.7 2_666
C18 H18A O11 0.96 2.52 3.358(9) 145.3 2_666
N1 H1A O5 0.91 1.81 2.679(7) 157.8 2_666
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
O8 Cd1 O2 C1 29.3(5) 1_655 . . .
O9 Cd1 O2 C1 136.2(5) . . . .
O3 Cd1 O2 C1 -49.2(5) . . . .
O6 Cd1 O2 C1 -116.8(5) . . . .
O5 Cd1 O2 C1 -136.3(5) . . . .
C25 Cd1 O2 C1 -127.7(5) . . . .
O8 Cd1 O3 C4 -99.3(6) 1_655 . . .
O9 Cd1 O3 C4 44.0(11) . . . .
O2 Cd1 O3 C4 24.9(6) . . . .
O6 Cd1 O3 C4 175.1(6) . . . .
O5 Cd1 O3 C4 120.0(6) . . . .
C25 Cd1 O3 C4 147.8(6) . . . .
O8 Cd1 O5 C25 3.2(5) 1_655 . . .
O9 Cd1 O5 C25 -108.3(4) . . . .
O2 Cd1 O5 C25 164.0(4) . . . .
O3 Cd1 O5 C25 87.9(4) . . . .
O6 Cd1 O5 C25 -3.3(3) . . . .
OW1 Cd2 O7 C26 -170.6(5) . . . .
O10 Cd2 O7 C26 -87.3(5) 1_455 . . .
OW2 Cd2 O7 C26 0.5(5) . . . .
O11 Cd2 O7 C26 92.6(5) . . . .
O12 Cd2 O7 C26 99.7(6) . . . .
C34 Cd2 O7 C26 93.4(5) . . . .
O8 Cd1 O9 C33 112.9(17) 1_655 . . .
O2 Cd1 O9 C33 -10.4(17) . . . .
O3 Cd1 O9 C33 -29(2) . . . .
O6 Cd1 O9 C33 -158.8(17) . . . .
O5 Cd1 O9 C33 -105.0(17) . . . .
C25 Cd1 O9 C33 -131.5(17) . . . .
OW1 Cd2 O12 C34 -101.0(4) . . . .
O10 Cd2 O12 C34 173.7(4) 1_455 . . .
O7 Cd2 O12 C34 -11.9(5) . . . .
OW2 Cd2 O12 C34 84.4(4) . . . .
O11 Cd2 O12 C34 -3.2(4) . . . .
OW1 Cd2 O11 C34 89.3(4) . . . .
O10 Cd2 O11 C34 -1.6(6) 1_455 . . .
O7 Cd2 O11 C34 178.5(4) . . . .
OW2 Cd2 O11 C34 -94.2(4) . . . .
O12 Cd2 O11 C34 3.2(4) . . . .
O8 Cd1 O6 C25 -172.4(4) 1_655 . . .
O9 Cd1 O6 C25 82.8(4) . . . .
O2 Cd1 O6 C25 -20.6(6) . . . .
O3 Cd1 O6 C25 -84.5(4) . . . .
O5 Cd1 O6 C25 3.4(3) . . . .
Cd1 O2 C1 O1 -125.2(6) . . . .
Cd1 O2 C1 C2 56.5(8) . . . .
O2 C1 C2 C10 158.0(7) . . . .
O1 C1 C2 C10 -20.4(10) . . . .
O2 C1 C2 C4 -21.2(10) . . . .
O1 C1 C2 C4 160.4(6) . . . .
Cd1 O3 C4 C2 -7.0(11) . . . .
Cd1 O3 C4 C3 174.2(5) . . . .
C10 C2 C4 O3 175.8(8) . . . .
C1 C2 C4 O3 -5.0(11) . . . .
C10 C2 C4 C3 -5.3(10) . . . .
C1 C2 C4 C3 173.8(6) . . . .
C9 C3 C4 O3 -177.2(7) . . . .
C5 C3 C4 O3 2.4(11) . . . .
C9 C3 C4 C2 3.9(10) . . . .
C5 C3 C4 C2 -176.6(7) . . . .
C9 C3 C5 C6 2.3(13) . . . .
C4 C3 C5 C6 -177.3(8) . . . .
C3 C5 C6 F1 176.6(8) . . . .
C3 C5 C6 C7 -4.1(15) . . . .
C14 N2 C7 C8 -114.3(9) . . . .
C17 N2 C7 C8 25.9(11) . . . .
C14 N2 C7 C6 67.3(9) . . . .
C17 N2 C7 C6 -152.6(8) . . . .
C5 C6 C7 C8 1.6(14) . . . .
F1 C6 C7 C8 -179.1(8) . . . .
C5 C6 C7 N2 -179.8(9) . . . .
F1 C6 C7 N2 -0.5(12) . . . .
N2 C7 C8 O4 5.4(12) . . . .
C6 C7 C8 O4 -176.1(8) . . . .
N2 C7 C8 C9 -175.8(7) . . . .
C6 C7 C8 C9 2.7(11) . . . .
C5 C3 C9 N3 -179.9(8) . . . .
C4 C3 C9 N3 -0.3(11) . . . .
C5 C3 C9 C8 1.9(11) . . . .
C4 C3 C9 C8 -178.5(7) . . . .
C10 N3 C9 C3 -2.2(12) . . . .
C12A N3 C9 C3 161.6(8) . . . .
C12 N3 C9 C3 -167.7(8) . . . .
C10 N3 C9 C8 176.1(8) . . . .
C12A N3 C9 C8 -20.1(10) . . . .
C12 N3 C9 C8 10.6(12) . . . .
O4 C8 C9 C3 174.3(7) . . . .
C7 C8 C9 C3 -4.4(11) . . . .
O4 C8 C9 N3 -4.0(11) . . . .
C7 C8 C9 N3 177.3(7) . . . .
C9 N3 C10 C2 0.7(14) . . . .
C12A N3 C10 C2 -158.6(10) . . . .
C12 N3 C10 C2 167.5(9) . . . .
C4 C2 C10 N3 3.3(14) . . . .
C1 C2 C10 N3 -175.9(8) . . . .
C7 C8 O4 C11 159.2(7) . . . .
C9 C8 O4 C11 -19.5(11) . . . .
C12 C11 O4 C8 39.1(12) . . . .
C12A C11 O4 C8 57.6(8) . . . .
C10 N3 C12 C11 -159.9(9) . . . .
C9 N3 C12 C11 5.9(13) . . . .
C12A N3 C12 C11 72.4(10) . . . .
C10 N3 C12 C13 94.8(11) . . . .
C9 N3 C12 C13 -99.4(11) . . . .
C12A N3 C12 C13 -32.9(11) . . . .
O4 C11 C12 N3 -31.0(13) . . . .
C12A C11 C12 N3 -69.0(9) . . . .
O4 C11 C12 C13 76.0(12) . . . .
C12A C11 C12 C13 37.9(10) . . . .
C10 N3 C12A C13A -16.3(16) . . . .
C9 N3 C12A C13A -177.2(10) . . . .
C12 N3 C12A C13A 55.2(12) . . . .
C10 N3 C12A C11 -136.2(10) . . . .
C9 N3 C12A C11 62.9(10) . . . .
C12 N3 C12A C11 -64.7(9) . . . .
O4 C11 C12A N3 -80.9(9) . . . .
C12 C11 C12A N3 67.3(9) . . . .
O4 C11 C12A C13A 162.6(9) . . . .
C12 C11 C12A C13A -49.2(12) . . . .
C7 N2 C14 C15 -154.9(6) . . . .
C17 N2 C14 C15 60.8(8) . . . .
N2 C14 C15 N1 -57.9(7) . . . .
C18 N1 C15 C14 -179.4(6) . . . .
C16 N1 C15 C14 53.9(7) . . . .
C18 N1 C16 C17 179.9(6) . . . .
C15 N1 C16 C17 -54.1(7) . . . .
C7 N2 C17 C16 158.2(6) . . . .
C14 N2 C17 C16 -59.4(8) . . . .
N1 C16 C17 N2 56.7(7) . . . .
C24 C19 C20 C21 3.0(9) . . . .
C25 C19 C20 C21 -172.2(6) . . . .
C19 C20 C21 C22 -3.8(9) . . . .
C20 C21 C22 C23 2.4(9) . . . .
C21 C22 C23 C24 -0.2(9) . . . .
C21 C22 C23 C26 177.7(5) . . . .
C22 C23 C24 C19 -0.7(9) . . . .
C26 C23 C24 C19 -178.5(5) . . . .
C20 C19 C24 C23 -0.7(9) . . . .
C25 C19 C24 C23 174.4(5) . . . .
Cd1 O6 C25 O5 -6.3(6) . . . .
Cd1 O6 C25 C19 170.3(5) . . . .
Cd1 O5 C25 O6 6.1(6) . . . .
Cd1 O5 C25 C19 -170.5(5) . . . .
C20 C19 C25 O6 -24.1(9) . . . .
C24 C19 C25 O6 160.8(6) . . . .
C20 C19 C25 O5 152.7(6) . . . .
C24 C19 C25 O5 -22.5(9) . . . .
C20 C19 C25 Cd1 53(3) . . . .
C24 C19 C25 Cd1 -122(3) . . . .
O8 Cd1 C25 O6 8.2(4) 1_655 . . .
O9 Cd1 C25 O6 -101.4(4) . . . .
O2 Cd1 C25 O6 167.2(3) . . . .
O3 Cd1 C25 O6 94.9(4) . . . .
O5 Cd1 C25 O6 -174.0(6) . . . .
O8 Cd1 C25 O5 -177.8(3) 1_655 . . .
O9 Cd1 C25 O5 72.6(4) . . . .
O2 Cd1 C25 O5 -18.8(4) . . . .
O3 Cd1 C25 O5 -91.1(4) . . . .
O6 Cd1 C25 O5 174.0(6) . . . .
O8 Cd1 C25 C19 -74(3) 1_655 . . .
O9 Cd1 C25 C19 176(3) . . . .
O2 Cd1 C25 C19 85(3) . . . .
O3 Cd1 C25 C19 13(3) . . . .
O6 Cd1 C25 C19 -82(3) . . . .
O5 Cd1 C25 C19 104(3) . . . .
Cd1 O8 C26 O7 7.3(7) 1_455 . . .
Cd1 O8 C26 C23 -170.6(4) 1_455 . . .
Cd2 O7 C26 O8 91.0(7) . . . .
Cd2 O7 C26 C23 -91.0(6) . . . .
C24 C23 C26 O8 -168.8(6) . . . .
C22 C23 C26 O8 13.4(9) . . . .
C24 C23 C26 O7 13.2(9) . . . .
C22 C23 C26 O7 -164.6(5) . . . .
C32 C27 C28 C29 -0.9(11) . . . .
C27 C28 C29 C30 0.7(10) . . . .
C27 C28 C29 C33 -177.4(6) . . . .
C28 C29 C30 C31 0.4(9) . . . .
C33 C29 C30 C31 178.6(5) . . . .
C29 C30 C31 C32 -1.4(9) . . . .
C29 C30 C31 C34 -179.5(5) . . . .
C30 C31 C32 C27 1.2(10) . . . .
C34 C31 C32 C27 179.4(6) . . . .
C28 C27 C32 C31 0.0(11) . . . .
Cd1 O9 C33 O10 -74.3(19) . . . .
Cd1 O9 C33 C29 107.6(16) . . . .
Cd2 O10 C33 O9 11.9(8) 1_655 . . .
Cd2 O10 C33 C29 -169.9(4) 1_655 . . .
C28 C29 C33 O9 173.2(6) . . . .
C30 C29 C33 O9 -5.0(9) . . . .
C28 C29 C33 O10 -5.1(8) . . . .
C30 C29 C33 O10 176.8(5) . . . .
Cd2 O12 C34 O11 5.8(6) . . . .
Cd2 O12 C34 C31 -177.0(5) . . . .
Cd2 O11 C34 O12 -6.2(7) . . . .
Cd2 O11 C34 C31 176.6(5) . . . .
C30 C31 C34 O12 178.1(6) . . . .
C32 C31 C34 O12 -0.2(9) . . . .
C30 C31 C34 O11 -4.6(9) . . . .
C32 C31 C34 O11 177.2(6) . . . .
C30 C31 C34 Cd2 34(6) . . . .
C32 C31 C34 Cd2 -144(5) . . . .
OW1 Cd2 C34 O12 80.5(4) . . . .
O10 Cd2 C34 O12 -6.8(4) 1_455 . . .
O7 Cd2 C34 O12 172.6(3) . . . .
OW2 Cd2 C34 O12 -98.4(4) . . . .
O11 Cd2 C34 O12 174.3(6) . . . .
OW1 Cd2 C34 O11 -93.8(4) . . . .
O10 Cd2 C34 O11 178.9(4) 1_455 . . .
O7 Cd2 C34 O11 -1.7(5) . . . .
OW2 Cd2 C34 O11 87.3(4) . . . .
O12 Cd2 C34 O11 -174.3(6) . . . .
OW1 Cd2 C34 C31 -135(6) . . . .
O10 Cd2 C34 C31 138(6) 1_455 . . .
O7 Cd2 C34 C31 -42(6) . . . .
OW2 Cd2 C34 C31 47(6) . . . .
O11 Cd2 C34 C31 -41(5) . . . .
O12 Cd2 C34 C31 145(6) . . . .
