#------------------------------------------------------------------------------
#$Date: 2019-10-28 05:44:41 +0200 (Mon, 28 Oct 2019) $
#$Revision: 219762 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/45/4514578.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_4514578
loop_
_publ_author_name
'Zhang, Ying'
'Meng, Xiao-Qing'
'Ding, Hao-Jing'
'Wang, Xi'
'Yu, Mei-Hui'
'Zhang, Shu-Ming'
'Chang, Ze'
'Bu, Xian-He'
_publ_section_title
;
 Rational Construction of Breathing Metal-Organic Frameworks through
 Synergy of a Stretchy Ligand and Highly Variable π-π Interaction.
;
_journal_issue                   23
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              20995
_journal_page_last               21003
_journal_paper_doi               10.1021/acsami.9b04759
_journal_volume                  11
_journal_year                    2019
_chemical_formula_moiety         'C64 H40 Cd2 N16 O8'
_chemical_formula_sum            'C64 H40 Cd2 N16 O8'
_chemical_formula_weight         1385.92
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-04-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                101.054(2)
_cell_angle_beta                 111.350(2)
_cell_angle_gamma                90.981(2)
_cell_formula_units_Z            2
_cell_length_a                   14.8086(4)
_cell_length_b                   15.9794(5)
_cell_length_c                   18.2659(3)
_cell_measurement_reflns_used    22793
_cell_measurement_temperature    298.33(10)
_cell_measurement_theta_max      72.9950
_cell_measurement_theta_min      4.2080
_cell_volume                     3933.09(19)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.33(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     50.00  88.00   0.50    0.50    --    0.00  57.00  90.00   76
  2  ω     -4.00  23.00   0.50    0.50    --    0.00 -82.00-120.00   54
  3  ω     57.00  84.00   0.50    0.50    --    0.00  57.00-150.00   54
  4  ω    -88.00 -11.00   0.50    0.50    --    0.00 -82.00-120.00  154
  5  ω    -28.00  34.00   0.50    0.50    --    0.00  57.00  90.00  124
  6  ω     14.00  89.00   0.50    0.50    --    0.00  57.00 -60.00  150
  7  ω    -30.00  19.00   0.50    0.50    --    0.00  38.00 -60.00   98
  8  ω    -21.00   4.00   0.50    0.50    --    0.00  57.00-150.00   50
  9  ω     49.00 108.00   0.50    0.50    --   98.20 -61.00-120.00  118
 10  ω     69.00 123.00   0.50    0.50    --   98.20 -82.00-120.00  108
 11  ω     11.00  37.00   0.50    0.50    --   98.20 -61.00-120.00   52
 12  ω     23.00 113.00   0.50    0.50    --   98.20 -30.00 -90.00  180
 13  ω     18.00 137.00   0.50    0.50    --   98.20 -82.00 150.00  238
 14  ω     10.00  36.00   0.50    0.50    --   98.20 -82.00-120.00   52
 15  ω     89.00 114.00   0.50    0.50    --   98.20 -82.00  60.00   50
 16  ω     74.00 121.00   0.50    0.50    --   98.20 -45.00 -30.00   94
 17  ω     29.00 130.00   0.50    0.50    --   98.20 -61.00   0.00  202
 18  ω     31.00 188.00   0.50    0.50    --   98.20  15.00   0.00  314
 19  ω      9.00 130.00   0.50    0.50    --   98.20 -61.00 150.00  242
 20  ω     80.00 106.00   0.50    0.50    --   98.20 -82.00  90.00   52
 21  ω     15.00  58.00   0.50    0.50    --   98.20 -82.00  90.00   86
 22  ω     18.00  44.00   0.50    0.50    --   98.20 -61.00  30.00   52
 23  ω     80.00 105.00   0.50    0.50    --   98.20 -82.00 -90.00   50
 24  ω     43.00 188.00   0.50    0.50    --   98.20  15.00 -90.00  290
 25  ω     81.00 106.00   0.50    0.50    --   98.20 -82.00 -60.00   50
 26  ω     38.00 137.00   0.50    0.50    --   98.20 -82.00   0.00  198
 27  ω     89.00 127.00   0.50    0.50    --   98.20 -45.00 120.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0939613000
_diffrn_orient_matrix_UB_12      -0.0115093000
_diffrn_orient_matrix_UB_13      -0.0756556000
_diffrn_orient_matrix_UB_21      -0.0610280000
_diffrn_orient_matrix_UB_22      0.0101608000
_diffrn_orient_matrix_UB_23      0.0532426000
_diffrn_orient_matrix_UB_31      0.0060680000
_diffrn_orient_matrix_UB_32      0.0974772000
_diffrn_orient_matrix_UB_33      0.0054611000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42007
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         26.298
_diffrn_reflns_theta_min         1.878
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.886
_refine_diff_density_min         -1.165
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         15325
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1375P)²+1.1374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1884
_refine_ls_wR_factor_ref         0.1947
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12860
_reflns_number_total             15325
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am9b04759_si_002.cif
_cod_data_source_block           1a
_cod_original_cell_volume        3933.10(18)
_cod_database_code               4514578
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHNOCd
_chemical_oxdiff_usercomment     z1007625
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.943
_shelx_estimated_absorpt_t_min   0.880
_reflns_odcompleteness_completeness 99.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C24(H24), C25(H25), C26(H26), C27(H27),
  C29(H29), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36), C37(H37),
 C38(H38), C41(H41), C42(H42), C43(H43), C44(H44), C48(H48), C49(H49), C50(H50),
  C51(H51), C57(H57), C58(H58), C59(H59), C60(H60), C62(H62), C63(H63),
 C64(H64), C65(H65)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.214
_oxdiff_exptl_absorpt_empirical_full_min 0.600
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Cd1 Cd 0.08707(2) 0.43360(2) 0.95402(2) 0.05249(11) Uani 1 1 d .
Cd2 Cd 0.07475(2) -0.06813(2) 1.44164(2) 0.04883(11) Uani 1 1 d .
O1 O 0.0673(2) 0.57466(19) 1.0057(2) 0.0724(8) Uani 1 1 d .
O2 O 0.0249(2) 0.6819(2) 1.0748(2) 0.0719(8) Uani 1 1 d .
O3 O 0.2362(3) 0.4743(2) 0.9438(2) 0.0859(10) Uani 1 1 d .
O4 O 0.1682(3) 0.3465(2) 0.8815(3) 0.0857(11) Uani 1 1 d .
O5 O 0.9062(2) 1.0091(2) 1.42800(17) 0.0705(8) Uani 1 1 d .
O6 O 0.9378(2) 0.9326(2) 1.33049(19) 0.0717(8) Uani 1 1 d .
O7 O 0.8698(2) 0.1571(3) 0.6457(2) 0.0848(10) Uani 1 1 d .
O8 O 0.7708(2) 0.1319(2) 0.5196(2) 0.0786(9) Uani 1 1 d .
N1 N 0.5218(3) 0.3544(3) 0.7611(3) 0.0711(10) Uani 1 1 d .
N2 N 0.4966(3) 0.3081(3) 0.6927(2) 0.0698(9) Uani 1 1 d .
N3 N 0.0023(3) 0.4610(2) 0.8266(2) 0.0647(8) Uani 1 1 d .
N4 N -0.1455(3) 0.4279(2) 0.5241(2) 0.0617(8) Uani 1 1 d .
N5 N -0.1449(3) 0.5153(2) 0.4338(2) 0.0629(8) Uani 1 1 d .
N6 N -0.0705(3) 0.5694(2) 0.5734(2) 0.0602(8) Uani 1 1 d .
N7 N 0.0018(3) 0.8113(2) 0.4605(2) 0.0587(8) Uani 1 1 d .
N8 N -0.3256(6) 0.2427(5) 0.2527(5) 0.149(3) Uani 1 1 d .
N9 N 0.4521(3) 0.8290(3) 1.1285(3) 0.0846(12) Uani 1 1 d .
N10 N 0.4728(3) 0.8921(3) 1.1838(3) 0.0864(12) Uani 1 1 d .
N11 N 0.1669(3) 0.4160(2) 1.0845(2) 0.0633(8) Uani 1 1 d .
N12 N 0.3078(3) 0.4461(2) 1.3867(2) 0.0606(8) Uani 1 1 d .
N13 N 0.2314(3) 0.3054(2) 1.3347(2) 0.0622(8) Uani 1 1 d .
N14 N 0.3042(3) 0.3551(2) 1.4747(2) 0.0597(8) Uani 1 1 d .
N15 N 0.5000(4) 0.6221(3) 1.6622(3) 0.0926(13) Uani 1 1 d .
N16 N 0.1444(3) 0.0608(2) 1.4373(2) 0.0610(8) Uani 1 1 d .
C1 C 0.2325(3) 0.4063(3) 0.8988(3) 0.0681(11) Uani 1 1 d .
C2 C 0.3067(3) 0.3952(3) 0.8587(3) 0.0658(10) Uani 1 1 d .
C3 C 0.3908(4) 0.4493(4) 0.8882(3) 0.0874(16) Uani 1 1 d .
H3 H 0.401488 0.495099 0.931286 0.105 Uiso 1 1 calc R
C4 C 0.2907(4) 0.3290(4) 0.7943(3) 0.0818(14) Uani 1 1 d .
H4 H 0.233444 0.292658 0.774125 0.098 Uiso 1 1 calc R
C5 C 0.4599(4) 0.4351(4) 0.8533(4) 0.0893(16) Uani 1 1 d .
H5 H 0.517600 0.470875 0.873873 0.107 Uiso 1 1 calc R
C6 C 0.3594(4) 0.3156(4) 0.7588(3) 0.0866(15) Uani 1 1 d .
H6 H 0.348031 0.270702 0.714837 0.104 Uiso 1 1 calc R
C7 C 0.4437(3) 0.3690(3) 0.7889(3) 0.0679(11) Uani 1 1 d .
C8 C 0.5758(3) 0.2843(3) 0.6701(3) 0.0643(10) Uani 1 1 d .
C9 C 0.5529(3) 0.2503(3) 0.5877(3) 0.0766(13) Uani 1 1 d .
H9 H 0.490244 0.251092 0.550750 0.092 Uiso 1 1 calc R
C10 C 0.6692(3) 0.2834(3) 0.7239(3) 0.0707(11) Uani 1 1 d .
H10 H 0.685459 0.307636 0.778137 0.085 Uiso 1 1 calc R
C11 C 0.7392(3) 0.2466(3) 0.6978(3) 0.0693(11) Uani 1 1 d .
H11 H 0.801675 0.245021 0.734740 0.083 Uiso 1 1 calc R
C12 C 0.6239(3) 0.2157(3) 0.5618(3) 0.0727(12) Uani 1 1 d .
H12 H 0.609653 0.194569 0.507267 0.087 Uiso 1 1 calc R
C13 C 0.7166(3) 0.2126(3) 0.6176(3) 0.0587(9) Uani 1 1 d .
C15 C 0.0163(4) 0.5361(3) 0.8088(3) 0.0728(11) Uani 1 1 d .
H15 H 0.048217 0.582162 0.850936 0.087 Uiso 1 1 calc R
C16 C -0.0446(4) 0.3962(3) 0.7648(3) 0.0748(12) Uani 1 1 d .
H16 H -0.054330 0.342951 0.775707 0.090 Uiso 1 1 calc R
C17 C -0.0793(4) 0.4042(3) 0.6859(3) 0.0719(11) Uani 1 1 d .
H17 H -0.112880 0.357590 0.644934 0.086 Uiso 1 1 calc R
C18 C -0.0138(4) 0.5492(3) 0.7312(3) 0.0695(11) Uani 1 1 d .
H18 H -0.000588 0.602297 0.721637 0.083 Uiso 1 1 calc R
C19 C -0.0638(3) 0.4821(3) 0.6682(3) 0.0584(9) Uani 1 1 d .
C20 C -0.0956(3) 0.4932(3) 0.5838(2) 0.0575(9) Uani 1 1 d .
C21 C -0.1687(3) 0.4421(3) 0.4502(3) 0.0620(9) Uani 1 1 d .
C22 C -0.0964(3) 0.5768(2) 0.4970(2) 0.0550(8) Uani 1 1 d .
C23 C -0.2242(4) 0.3722(3) 0.3808(3) 0.0744(12) Uani 1 1 d .
C24 C -0.2551(4) 0.2945(3) 0.3940(4) 0.0881(15) Uani 1 1 d .
H24 H -0.242417 0.285623 0.445532 0.106 Uiso 1 1 calc R
C25 C -0.3045(6) 0.2335(4) 0.3274(5) 0.123(3) Uani 1 1 d .
H25 H -0.325037 0.181528 0.334759 0.148 Uiso 1 1 calc R
C26 C -0.2438(6) 0.3802(4) 0.3046(4) 0.110(2) Uani 1 1 d .
H26 H -0.223822 0.430456 0.293980 0.132 Uiso 1 1 calc R
C27 C -0.2934(8) 0.3133(5) 0.2436(5) 0.157(4) Uani 1 1 d .
H27 H -0.304777 0.319265 0.191421 0.189 Uiso 1 1 calc R
C28 C -0.0648(3) 0.6589(2) 0.4836(2) 0.0567(9) Uani 1 1 d .
C29 C -0.0898(4) 0.6745(3) 0.4069(3) 0.0672(10) Uani 1 1 d .
H29 H -0.129311 0.634066 0.362041 0.081 Uiso 1 1 calc R
C30 C -0.0076(3) 0.7217(3) 0.5486(3) 0.0644(10) Uani 1 1 d .
H30 H 0.009332 0.713847 0.600937 0.077 Uiso 1 1 calc R
C31 C 0.0237(3) 0.7964(3) 0.5338(3) 0.0655(10) Uani 1 1 d .
H31 H 0.062243 0.838532 0.577547 0.079 Uiso 1 1 calc R
C32 C -0.0548(4) 0.7516(3) 0.3984(3) 0.0664(10) Uani 1 1 d .
H32 H -0.071553 0.762017 0.346915 0.080 Uiso 1 1 calc R
C33 C 0.0831(3) 0.6484(3) 1.0443(2) 0.0571(9) Uani 1 1 d .
C34 C 0.1740(3) 0.7023(3) 1.0579(2) 0.0584(9) Uani 1 1 d .
C35 C 0.2462(3) 0.6647(3) 1.0351(3) 0.0655(10) Uani 1 1 d .
H35 H 0.235170 0.608511 1.005987 0.079 Uiso 1 1 calc R
C36 C 0.1902(3) 0.7863(3) 1.0980(3) 0.0718(11) Uani 1 1 d .
H36 H 0.140888 0.812449 1.111108 0.086 Uiso 1 1 calc R
C37 C 0.3346(3) 0.7115(3) 1.0561(3) 0.0756(12) Uani 1 1 d .
H37 H 0.382503 0.686613 1.039869 0.091 Uiso 1 1 calc R
C38 C 0.2787(3) 0.8324(3) 1.1191(3) 0.0812(13) Uani 1 1 d .
H38 H 0.289062 0.889449 1.146044 0.097 Uiso 1 1 calc R
C39 C 0.3528(3) 0.7928(3) 1.0997(3) 0.0714(11) Uani 1 1 d .
C40 C 0.5764(3) 0.9191(3) 1.2175(3) 0.0738(12) Uani 1 1 d .
C41 C 0.6429(4) 0.8836(4) 1.1879(3) 0.0920(17) Uani 1 1 d .
H41 H 0.621427 0.845446 1.138337 0.110 Uiso 1 1 calc R
C42 C 0.6066(3) 0.9784(3) 1.2885(3) 0.0816(14) Uani 1 1 d .
H42 H 0.561176 1.005648 1.306354 0.098 Uiso 1 1 calc R
C43 C 0.7414(4) 0.9040(4) 1.2310(3) 0.0837(14) Uani 1 1 d .
H43 H 0.786282 0.881560 1.209661 0.100 Uiso 1 1 calc R
C44 C 0.7060(3) 0.9977(3) 1.3341(3) 0.0705(11) Uani 1 1 d .
H44 H 0.727197 1.036859 1.383043 0.085 Uiso 1 1 calc R
C45 C 0.7727(3) 0.9579(3) 1.3057(2) 0.0588(9) Uani 1 1 d .
C46 C 0.8792(3) 0.9694(2) 1.3585(2) 0.0541(8) Uani 1 1 d .
C47 C 0.7910(3) 0.1643(3) 0.5915(3) 0.0602(10) Uani 1 1 d .
C48 C 0.2241(3) 0.4776(3) 1.1460(3) 0.0728(12) Uani 1 1 d .
H48 H 0.242447 0.528045 1.134682 0.087 Uiso 1 1 calc R
C49 C 0.1443(4) 0.3443(3) 1.1026(3) 0.0744(12) Uani 1 1 d .
H49 H 0.104885 0.300839 1.060775 0.089 Uiso 1 1 calc R
C50 C 0.1755(4) 0.3300(3) 1.1795(3) 0.0737(12) Uani 1 1 d .
H50 H 0.158845 0.277676 1.188706 0.088 Uiso 1 1 calc R
C51 C 0.2574(3) 0.4697(3) 1.2257(3) 0.0699(11) Uani 1 1 d .
H51 H 0.296053 0.514275 1.266710 0.084 Uiso 1 1 calc R
C52 C 0.2317(3) 0.3943(3) 1.2428(3) 0.0608(9) Uani 1 1 d .
C53 C 0.2594(3) 0.3820(2) 1.3262(2) 0.0564(9) Uani 1 1 d .
C54 C 0.3306(3) 0.4297(3) 1.4601(2) 0.0568(9) Uani 1 1 d .
C55 C 0.2539(3) 0.2968(3) 1.4097(2) 0.0571(9) Uani 1 1 d .
C56 C 0.2182(3) 0.2140(3) 1.4201(3) 0.0583(9) Uani 1 1 d .
C57 C 0.1538(4) 0.1568(3) 1.3546(3) 0.0777(13) Uani 1 1 d .
H57 H 0.134418 0.168354 1.303355 0.093 Uiso 1 1 calc R
C58 C 0.2468(3) 0.1932(3) 1.4949(3) 0.0625(10) Uani 1 1 d .
H58 H 0.290898 0.229907 1.540342 0.075 Uiso 1 1 calc R
C59 C 0.1185(4) 0.0815(3) 1.3663(3) 0.0774(13) Uani 1 1 d .
H59 H 0.074241 0.043596 1.321899 0.093 Uiso 1 1 calc R
C60 C 0.2082(3) 0.1166(3) 1.5002(3) 0.0657(10) Uani 1 1 d .
H60 H 0.227633 0.102656 1.550479 0.079 Uiso 1 1 calc R
C61 C 0.3874(3) 0.4969(3) 1.5303(3) 0.0614(9) Uani 1 1 d .
C62 C 0.4177(4) 0.4820(3) 1.6078(3) 0.0777(12) Uani 1 1 d .
H62 H 0.401086 0.429742 1.617066 0.093 Uiso 1 1 calc R
C63 C 0.4153(3) 0.5774(3) 1.5218(3) 0.0692(11) Uani 1 1 d .
H63 H 0.396701 0.590893 1.471387 0.083 Uiso 1 1 calc R
C64 C 0.4709(4) 0.6359(3) 1.5898(4) 0.0874(15) Uani 1 1 d .
H64 H 0.488992 0.689381 1.583622 0.105 Uiso 1 1 calc R
C65 C 0.4730(5) 0.5473(4) 1.6704(3) 0.0962(17) Uani 1 1 d .
H65 H 0.492622 0.537423 1.722204 0.115 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
O1 Cd1 O3 92.63(11) . .
O1 Cd1 O4 144.54(12) . .
O1 Cd1 C1 118.23(13) . .
O2 Cd1 O1 124.33(11) 2_567 .
O2 Cd1 O3 142.90(11) 2_567 .
O2 Cd1 O4 89.00(12) 2_567 .
O2 Cd1 N3 89.50(12) 2_567 .
O2 Cd1 N11 92.02(13) 2_567 .
O2 Cd1 C1 116.47(13) 2_567 .
O3 Cd1 O4 54.24(12) . .
O3 Cd1 C1 26.80(13) . .
O4 Cd1 C1 27.49(13) . .
N3 Cd1 O1 86.68(13) . .
N3 Cd1 O3 89.59(14) . .
N3 Cd1 O4 81.42(15) . .
N3 Cd1 C1 83.80(14) . .
N11 Cd1 O1 89.01(13) . .
N11 Cd1 O3 91.71(14) . .
N11 Cd1 O4 102.78(15) . .
N11 Cd1 N3 175.55(13) . .
N11 Cd1 C1 99.24(14) . .
O5 Cd2 O7 148.24(13) 2_668 2_657
O5 Cd2 O8 93.88(12) 2_668 2_657
O5 Cd2 N7 85.25(12) 2_668 1_546
O5 Cd2 N16 87.73(12) 2_668 .
O5 Cd2 C47 121.08(13) 2_668 2_657
O6 Cd2 O5 125.21(11) 1_445 2_668
O6 Cd2 O7 85.81(12) 1_445 2_657
O6 Cd2 O8 140.47(11) 1_445 2_657
O6 Cd2 N7 88.86(12) 1_445 1_546
O6 Cd2 N16 93.55(13) 1_445 .
O6 Cd2 C47 113.29(13) 1_445 2_657
O7 Cd2 O8 54.70(12) 2_657 2_657
O7 Cd2 N7 89.21(14) 2_657 1_546
O7 Cd2 N16 97.83(14) 2_657 .
O7 Cd2 C47 27.48(13) 2_657 2_657
O8 Cd2 C47 27.25(12) 2_657 2_657
N7 Cd2 O8 88.86(12) 1_546 2_657
N7 Cd2 C47 89.75(12) 1_546 2_657
N16 Cd2 O8 93.63(13) . 2_657
N16 Cd2 N7 172.70(12) . 1_546
N16 Cd2 C47 95.61(13) . 2_657
C33 O1 Cd1 162.7(3) . .
C33 O2 Cd1 101.1(3) . 2_567
C1 O3 Cd1 91.7(3) . .
C1 O4 Cd1 90.9(3) . .
C46 O5 Cd2 166.9(3) . 2_668
C46 O6 Cd2 104.3(3) . 1_665
C47 O7 Cd2 93.8(3) . 2_657
C47 O8 Cd2 88.3(3) . 2_657
N2 N1 C7 113.8(4) . .
N1 N2 C8 113.5(4) . .
C15 N3 Cd1 121.7(3) . .
C15 N3 C16 116.8(4) . .
C16 N3 Cd1 119.9(3) . .
C20 N4 C21 115.6(4) . .
C22 N5 C21 115.6(4) . .
C20 N6 C22 115.4(4) . .
C31 N7 Cd2 120.5(3) . 1_564
C32 N7 Cd2 121.2(3) . 1_564
C32 N7 C31 118.0(4) . .
C27 N8 C25 116.9(7) . .
N10 N9 C39 114.2(4) . .
N9 N10 C40 111.8(4) . .
C48 N11 Cd1 124.9(3) . .
C49 N11 Cd1 117.7(3) . .
C49 N11 C48 116.7(4) . .
C53 N12 C54 115.4(3) . .
C55 N13 C53 115.4(4) . .
C55 N14 C54 114.7(3) . .
C64 N15 C65 117.2(5) . .
C59 N16 Cd2 117.0(3) . .
C59 N16 C60 117.0(4) . .
C60 N16 Cd2 126.1(3) . .
O3 C1 Cd1 61.5(2) . .
O3 C1 O4 122.9(4) . .
O3 C1 C2 118.6(4) . .
O4 C1 Cd1 61.6(2) . .
O4 C1 C2 118.4(4) . .
C2 C1 Cd1 172.8(3) . .
C3 C2 C1 120.6(4) . .
C4 C2 C1 119.5(4) . .
C4 C2 C3 119.8(4) . .
C2 C3 C5 119.6(5) . .
C2 C4 C6 120.5(5) . .
C7 C5 C3 120.5(5) . .
C7 C6 C4 119.6(4) . .
C5 C7 N1 116.8(4) . .
C5 C7 C6 120.0(4) . .
C6 C7 N1 122.9(4) . .
C9 C8 N2 116.2(4) . .
C10 C8 N2 124.0(4) . .
C10 C8 C9 119.4(4) . .
C12 C9 C8 119.9(4) . .
C8 C10 C11 120.4(4) . .
C13 C11 C10 120.2(4) . .
C9 C12 C13 119.6(4) . .
C11 C13 C12 120.4(4) . .
C11 C13 C47 119.3(4) . .
C12 C13 C47 120.1(4) . .
N3 C15 C18 123.7(4) . .
N3 C16 C17 123.3(4) . .
C16 C17 C19 119.3(4) . .
C19 C18 C15 118.8(4) . .
C17 C19 C20 121.5(4) . .
C18 C19 C17 118.1(4) . .
C18 C19 C20 120.4(4) . .
N4 C20 N6 124.3(4) . .
N4 C20 C19 119.2(4) . .
N6 C20 C19 116.5(4) . .
N4 C21 N5 124.4(4) . .
N4 C21 C23 118.5(4) . .
N5 C21 C23 117.1(4) . .
N5 C22 N6 124.6(4) . .
N5 C22 C28 118.8(4) . .
N6 C22 C28 116.6(4) . .
C24 C23 C21 119.9(5) . .
C26 C23 C21 121.4(5) . .
C26 C23 C24 118.7(5) . .
C25 C24 C23 116.2(6) . .
N8 C25 C24 124.7(7) . .
C23 C26 C27 118.7(7) . .
N8 C27 C26 124.8(8) . .
C29 C28 C22 121.5(4) . .
C30 C28 C22 119.8(4) . .
C30 C28 C29 118.7(4) . .
C32 C29 C28 118.5(4) . .
C31 C30 C28 118.3(4) . .
N7 C31 C30 123.5(4) . .
N7 C32 C29 122.9(4) . .
O1 C33 O2 121.7(4) . .
O1 C33 C34 120.7(4) . .
O2 C33 C34 117.6(4) . .
C35 C34 C33 119.4(4) . .
C36 C34 C33 121.0(4) . .
C36 C34 C35 119.4(4) . .
C37 C35 C34 119.5(4) . .
C34 C36 C38 120.8(4) . .
C39 C37 C35 121.2(4) . .
C36 C38 C39 119.5(4) . .
C37 C39 N9 115.3(4) . .
C37 C39 C38 119.5(4) . .
C38 C39 N9 124.9(4) . .
C41 C40 N10 124.8(4) . .
C42 C40 N10 114.5(4) . .
C42 C40 C41 120.4(4) . .
C40 C41 C43 120.5(5) . .
C40 C42 C44 119.7(5) . .
C45 C43 C41 119.4(5) . .
C45 C44 C42 119.3(4) . .
C43 C45 C44 120.2(4) . .
C43 C45 C46 119.7(4) . .
C44 C45 C46 120.0(4) . .
O5 C46 O6 121.5(4) . .
O5 C46 C45 120.1(4) . .
O6 C46 C45 118.2(4) . .
O7 C47 Cd2 58.8(2) . 2_657
O7 C47 C13 117.0(4) . .
O8 C47 Cd2 64.4(2) . 2_657
O8 C47 O7 123.1(4) . .
O8 C47 C13 119.9(4) . .
C13 C47 Cd2 173.4(3) . 2_657
N11 C48 C51 123.4(4) . .
N11 C49 C50 124.0(5) . .
C49 C50 C52 119.1(4) . .
C52 C51 C48 118.5(4) . .
C50 C52 C51 118.2(4) . .
C50 C52 C53 119.5(4) . .
C51 C52 C53 122.3(4) . .
N12 C53 N13 124.5(4) . .
N12 C53 C52 119.0(3) . .
N13 C53 C52 116.5(4) . .
N12 C54 N14 124.3(4) . .
N12 C54 C61 118.6(4) . .
N14 C54 C61 117.1(4) . .
N13 C55 C56 116.2(4) . .
N14 C55 N13 125.6(4) . .
N14 C55 C56 118.3(4) . .
C57 C56 C55 119.9(4) . .
C57 C56 C58 118.6(4) . .
C58 C56 C55 121.5(4) . .
C56 C57 C59 118.8(4) . .
C60 C58 C56 118.1(4) . .
N16 C59 C57 123.4(5) . .
N16 C60 C58 124.1(4) . .
C62 C61 C54 121.1(4) . .
C62 C61 C63 117.3(4) . .
C63 C61 C54 121.5(4) . .
C65 C62 C61 117.8(5) . .
C64 C63 C61 118.3(5) . .
N15 C64 C63 124.6(5) . .
N15 C65 C62 124.8(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.338(3) .
Cd1 O2 2.306(3) 2_567
Cd1 O3 2.373(3) .
Cd1 O4 2.376(3) .
Cd1 N3 2.338(3) .
Cd1 N11 2.318(3) .
Cd1 C1 2.700(4) .
Cd2 O5 2.298(3) 2_668
Cd2 O6 2.290(3) 1_445
Cd2 O7 2.316(3) 2_657
Cd2 O8 2.438(3) 2_657
Cd2 N7 2.335(3) 1_546
Cd2 N16 2.316(3) .
Cd2 C47 2.703(4) 2_657
O1 C33 1.222(5) .
O2 C33 1.261(5) .
O3 C1 1.218(5) .
O4 C1 1.246(6) .
O5 C46 1.219(5) .
O6 C46 1.259(5) .
O7 C47 1.250(6) .
O8 C47 1.238(5) .
N1 N2 1.244(5) .
N1 C7 1.429(5) .
N2 C8 1.414(5) .
N3 C15 1.333(6) .
N3 C16 1.336(6) .
N4 C20 1.332(5) .
N4 C21 1.332(5) .
N5 C21 1.335(5) .
N5 C22 1.323(5) .
N6 C20 1.335(5) .
N6 C22 1.336(5) .
N7 C31 1.327(5) .
N7 C32 1.328(5) .
N8 C25 1.322(10) .
N8 C27 1.281(10) .
N9 N10 1.227(6) .
N9 C39 1.438(5) .
N10 C40 1.452(6) .
N11 C48 1.342(6) .
N11 C49 1.322(6) .
N12 C53 1.322(5) .
N12 C54 1.338(5) .
N13 C53 1.340(5) .
N13 C55 1.322(5) .
N14 C54 1.352(5) .
N14 C55 1.319(5) .
N15 C64 1.297(7) .
N15 C65 1.305(7) .
N16 C59 1.321(6) .
N16 C60 1.339(6) .
C1 C2 1.523(6) .
C2 C3 1.372(7) .
C2 C4 1.367(6) .
C3 C5 1.391(6) .
C4 C6 1.392(6) .
C5 C7 1.365(7) .
C6 C7 1.369(7) .
C8 C9 1.408(6) .
C8 C10 1.378(6) .
C9 C12 1.385(6) .
C10 C11 1.385(6) .
C11 C13 1.373(6) .
C12 C13 1.389(6) .
C13 C47 1.519(5) .
C15 C18 1.381(6) .
C16 C17 1.374(6) .
C17 C19 1.381(6) .
C18 C19 1.378(6) .
C19 C20 1.486(6) .
C21 C23 1.482(6) .
C22 C28 1.479(5) .
C23 C24 1.408(7) .
C23 C26 1.346(8) .
C24 C25 1.356(8) .
C26 C27 1.357(8) .
C28 C29 1.386(6) .
C28 C30 1.384(6) .
C29 C32 1.386(6) .
C30 C31 1.381(6) .
C33 C34 1.499(5) .
C34 C35 1.388(6) .
C34 C36 1.371(6) .
C35 C37 1.383(6) .
C36 C38 1.379(6) .
C37 C39 1.353(6) .
C38 C39 1.396(7) .
C40 C41 1.368(7) .
C40 C42 1.368(7) .
C41 C43 1.380(7) .
C42 C44 1.395(6) .
C43 C45 1.376(6) .
C44 C45 1.385(6) .
C45 C46 1.506(5) .
C48 C51 1.388(6) .
C49 C50 1.376(6) .
C50 C52 1.378(6) .
C51 C52 1.381(6) .
C52 C53 1.481(5) .
C54 C61 1.469(6) .
C55 C56 1.487(5) .
C56 C57 1.378(6) .
C56 C58 1.383(6) .
C57 C59 1.388(6) .
C58 C60 1.378(6) .
C61 C62 1.389(6) .
C61 C63 1.398(6) .
C62 C65 1.378(7) .
C63 C64 1.370(7) .
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
Cd1 O1 C33 O2 -138.2(8) .
Cd1 O1 C33 C34 41.0(12) .
Cd1 O2 C33 O1 5.2(5) 2_567
Cd1 O2 C33 C34 -174.0(3) 2_567
Cd1 O3 C1 O4 -5.0(6) .
Cd1 O3 C1 C2 171.9(4) .
Cd1 O4 C1 O3 5.0(6) .
Cd1 O4 C1 C2 -171.9(4) .
Cd1 N3 C15 C18 164.6(4) .
Cd1 N3 C16 C17 -166.6(4) .
Cd1 N11 C48 C51 168.6(4) .
Cd1 N11 C49 C50 -170.8(4) .
Cd2 O5 C46 O6 -136.4(12) 2_668
Cd2 O5 C46 C45 38.9(16) 2_668
Cd2 O6 C46 O5 13.6(4) 1_665
Cd2 O6 C46 C45 -161.9(3) 1_665
Cd2 O7 C47 O8 -3.5(5) 2_657
Cd2 O7 C47 C13 174.2(3) 2_657
Cd2 O8 C47 O7 3.3(5) 2_657
Cd2 O8 C47 C13 -174.4(4) 2_657
Cd2 N7 C31 C30 -172.1(3) 1_564
Cd2 N7 C32 C29 172.0(4) 1_564
Cd2 N16 C59 C57 179.7(4) .
Cd2 N16 C60 C58 -179.1(3) .
O1 C33 C34 C35 -8.1(6) .
O1 C33 C34 C36 177.0(4) .
O2 C33 C34 C35 171.2(4) .
O2 C33 C34 C36 -3.7(6) .
O3 C1 C2 C3 17.9(8) .
O3 C1 C2 C4 -164.3(5) .
O4 C1 C2 C3 -165.1(5) .
O4 C1 C2 C4 12.7(7) .
N1 N2 C8 C9 -164.9(4) .
N1 N2 C8 C10 22.7(6) .
N2 N1 C7 C5 -164.0(5) .
N2 N1 C7 C6 22.0(7) .
N2 C8 C9 C12 -172.1(5) .
N2 C8 C10 C11 169.8(5) .
N3 C15 C18 C19 2.0(8) .
N3 C16 C17 C19 1.4(8) .
N4 C21 C23 C24 3.0(7) .
N4 C21 C23 C26 -175.2(5) .
N5 C21 C23 C24 -177.3(4) .
N5 C21 C23 C26 4.5(8) .
N5 C22 C28 C29 3.9(6) .
N5 C22 C28 C30 -175.1(4) .
N6 C22 C28 C29 -178.2(4) .
N6 C22 C28 C30 2.8(6) .
N9 N10 C40 C41 5.1(8) .
N9 N10 C40 C42 -168.1(5) .
N10 N9 C39 C37 -162.1(5) .
N10 N9 C39 C38 12.3(8) .
N10 C40 C41 C43 -169.8(6) .
N10 C40 C42 C44 168.4(5) .
N11 C48 C51 C52 1.1(8) .
N11 C49 C50 C52 1.8(8) .
N12 C54 C61 C62 -176.6(4) .
N12 C54 C61 C63 1.8(6) .
N13 C55 C56 C57 -9.2(6) .
N13 C55 C56 C58 172.0(4) .
N14 C54 C61 C62 3.9(6) .
N14 C54 C61 C63 -177.7(4) .
N14 C55 C56 C57 170.6(4) .
N14 C55 C56 C58 -8.3(6) .
C1 C2 C3 C5 176.5(5) .
C1 C2 C4 C6 -177.4(5) .
C2 C3 C5 C7 1.4(10) .
C2 C4 C6 C7 0.3(9) .
C3 C2 C4 C6 0.5(9) .
C3 C5 C7 N1 -174.7(5) .
C3 C5 C7 C6 -0.6(9) .
C4 C2 C3 C5 -1.3(9) .
C4 C6 C7 N1 173.5(5) .
C4 C6 C7 C5 -0.3(9) .
C7 N1 N2 C8 -171.8(4) .
C8 C9 C12 C13 1.8(8) .
C8 C10 C11 C13 1.6(7) .
C9 C8 C10 C11 -2.4(7) .
C9 C12 C13 C11 -2.6(7) .
C9 C12 C13 C47 171.8(4) .
C10 C8 C9 C12 0.7(7) .
C10 C11 C13 C12 0.9(7) .
C10 C11 C13 C47 -173.5(4) .
C11 C13 C47 O7 0.9(6) .
C11 C13 C47 O8 178.7(4) .
C12 C13 C47 O7 -173.5(5) .
C12 C13 C47 O8 4.3(6) .
C15 N3 C16 C17 -1.0(7) .
C15 C18 C19 C17 -1.5(7) .
C15 C18 C19 C20 -178.6(4) .
C16 N3 C15 C18 -0.7(7) .
C16 C17 C19 C18 -0.1(7) .
C16 C17 C19 C20 177.0(4) .
C17 C19 C20 N4 4.3(6) .
C17 C19 C20 N6 -175.1(4) .
C18 C19 C20 N4 -178.7(4) .
C18 C19 C20 N6 1.9(6) .
C20 N4 C21 N5 0.3(6) .
C20 N4 C21 C23 180.0(4) .
C20 N6 C22 N5 1.0(6) .
C20 N6 C22 C28 -176.7(3) .
C21 N4 C20 N6 1.3(6) .
C21 N4 C20 C19 -178.0(4) .
C21 N5 C22 N6 0.4(6) .
C21 N5 C22 C28 178.1(4) .
C21 C23 C24 C25 -179.3(6) .
C21 C23 C26 C27 178.8(7) .
C22 N5 C21 N4 -1.0(6) .
C22 N5 C21 C23 179.2(4) .
C22 N6 C20 N4 -2.0(6) .
C22 N6 C20 C19 177.5(3) .
C22 C28 C29 C32 -177.6(4) .
C22 C28 C30 C31 177.6(4) .
C23 C24 C25 N8 -0.7(12) .
C23 C26 C27 N8 1.7(16) .
C24 C23 C26 C27 0.6(11) .
C25 N8 C27 C26 -3.3(16) .
C26 C23 C24 C25 -1.0(9) .
C27 N8 C25 C24 2.8(15) .
C28 C29 C32 N7 0.0(7) .
C28 C30 C31 N7 0.1(7) .
C29 C28 C30 C31 -1.4(6) .
C30 C28 C29 C32 1.4(6) .
C31 N7 C32 C29 -1.2(7) .
C32 N7 C31 C30 1.2(7) .
C33 C34 C35 C37 -172.4(4) .
C33 C34 C36 C38 171.9(4) .
C34 C35 C37 C39 1.2(8) .
C34 C36 C38 C39 -0.3(8) .
C35 C34 C36 C38 -3.0(7) .
C35 C37 C39 N9 170.2(5) .
C35 C37 C39 C38 -4.6(8) .
C36 C34 C35 C37 2.6(7) .
C36 C38 C39 N9 -170.1(5) .
C36 C38 C39 C37 4.2(8) .
C39 N9 N10 C40 172.3(4) .
C40 C41 C43 C45 2.6(9) .
C40 C42 C44 C45 1.5(8) .
C41 C40 C42 C44 -5.1(8) .
C41 C43 C45 C44 -6.1(8) .
C41 C43 C45 C46 170.3(5) .
C42 C40 C41 C43 3.1(9) .
C42 C44 C45 C43 4.1(7) .
C42 C44 C45 C46 -172.3(4) .
C43 C45 C46 O5 -171.6(4) .
C43 C45 C46 O6 3.9(6) .
C44 C45 C46 O5 4.8(6) .
C44 C45 C46 O6 -179.7(4) .
C48 N11 C49 C50 0.2(8) .
C48 C51 C52 C50 1.0(7) .
C48 C51 C52 C53 -176.6(4) .
C49 N11 C48 C51 -1.7(7) .
C49 C50 C52 C51 -2.3(7) .
C49 C50 C52 C53 175.4(4) .
C50 C52 C53 N12 -175.5(4) .
C50 C52 C53 N13 3.5(6) .
C51 C52 C53 N12 2.0(6) .
C51 C52 C53 N13 -178.9(4) .
C53 N12 C54 N14 -2.7(6) .
C53 N12 C54 C61 177.9(4) .
C53 N13 C55 N14 -3.3(6) .
C53 N13 C55 C56 176.4(4) .
C54 N12 C53 N13 1.5(6) .
C54 N12 C53 C52 -179.6(4) .
C54 N14 C55 N13 2.2(6) .
C54 N14 C55 C56 -177.5(3) .
C54 C61 C62 C65 178.2(5) .
C54 C61 C63 C64 -178.0(4) .
C55 N13 C53 N12 1.3(6) .
C55 N13 C53 C52 -177.7(4) .
C55 N14 C54 N12 1.0(6) .
C55 N14 C54 C61 -179.6(3) .
C55 C56 C57 C59 -177.4(4) .
C55 C56 C58 C60 177.9(4) .
C56 C57 C59 N16 -1.0(8) .
C56 C58 C60 N16 -0.1(7) .
C57 C56 C58 C60 -1.0(7) .
C58 C56 C57 C59 1.5(7) .
C59 N16 C60 C58 0.7(7) .
C60 N16 C59 C57 -0.1(8) .
C61 C62 C65 N15 -0.6(10) .
C61 C63 C64 N15 0.1(8) .
C62 C61 C63 C64 0.5(7) .
C63 C61 C62 C65 -0.2(7) .
C64 N15 C65 C62 1.2(10) .
C65 N15 C64 C63 -1.0(9) .
