#------------------------------------------------------------------------------
#$Date: 2024-09-06 03:15:56 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294518 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/90/7249010.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_7249010
loop_
_publ_author_name
'Panda, Subhra Jyoti'
'Agrawalla, Suraj Kumar'
'Purohit, Chandra Shekhar'
_publ_section_title
;
 Crystallographic insight into the binding modes of group 12 metal cations
 with N7-alkylated purines
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              4418
_journal_page_last               4430
_journal_paper_doi               10.1039/D4CE00341A
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C16 H14 Cd2 Cl6 N8'
_chemical_formula_sum            'C16 H14 Cd2 Cl6 N8'
_chemical_formula_weight         755.85
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-01-29
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-06-02 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;
_cell_angle_alpha                102.283(4)
_cell_angle_beta                 92.670(4)
_cell_angle_gamma                110.237(6)
_cell_formula_units_Z            2
_cell_length_a                   7.9194(5)
_cell_length_b                   11.2800(7)
_cell_length_c                   14.7285(5)
_cell_measurement_reflns_used    10651
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      78.1320
_cell_measurement_theta_min      4.6890
_cell_volume                     1195.82(13)
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9989
_diffrn_measured_fraction_theta_max 0.9638
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  31.00   0.50    0.50    --  -38.50   5.00-112.00  192
  2  ω   -108.00 -12.00   0.50    0.50    --  -38.50  -5.00  71.00  192
  3  ω    -20.00  76.00   0.50    0.50    --   49.56  -5.00  71.00  192
  4  ω     23.00 119.00   0.50    0.50    --   49.56   5.00-112.00  192
  5  ω     38.00 134.00   0.50    1.20    --  107.46  -5.00  71.00  192
  6  ω     81.00 177.00   0.50    1.20    --  107.46   5.00-112.00  192
  7  ω    -86.00  -6.00   0.50    0.50    --  -38.50 125.00 150.00  160
  8  ω   -101.00 -27.00   0.50    0.50    --  -38.50 -57.00  60.00  148
  9  ω    -17.00  53.00   0.50    0.50    --   49.56 -37.00 -60.00  140
 10  ω     28.00  99.00   0.50    0.50    --   49.56-125.00  30.00  142
 11  ω    103.00 172.00   0.50    1.20    --  107.46  77.00  90.00  138
 12  ω     45.00 121.00   0.50    1.20    --  107.46 -61.00 -60.00  152
 13  ω     39.00 107.00   0.50    1.20    --  107.46 -94.00 150.00  136
 14  ω    103.00 172.00   0.50    1.20    --  107.46  45.00 -90.00  138
 15  ω     45.00 121.00   0.50    1.20    --  107.46 -61.00   0.00  152
 16  ω     45.00 113.00   0.50    1.20    --  107.46-125.00 -60.00  136
 17  ω    104.00 176.00   0.50    1.20    --  107.46  30.00 150.00  144
 18  ω    104.00 176.00   0.50    1.20    --  107.46  30.00  30.00  144
 19  ω     45.00 113.00   0.50    1.20    --  107.46-125.00  90.00  136
 20  ω     39.00 111.00   0.50    1.20    --  107.46 -30.00   0.00  144
 21  ω     43.00 112.00   0.50    1.20    --  107.46 -45.00-150.00  138
 22  ω     45.00 113.00   0.50    1.20    --  107.46-125.00-120.00  136
 23  ω     45.00 121.00   0.50    1.20    --  107.46 -61.00  90.00  152
 24  ω     43.00 112.00   0.50    1.20    --  107.46 -45.00 -60.00  138
 25  ω     97.00 170.00   0.50    1.20    --  107.46 125.00  30.00  146
 26  ω     45.00 121.00   0.50    1.20    --  107.46 -61.00  60.00  152
 27  ω     45.00 121.00   0.50    1.20    --  107.46 -61.00-180.00  152
 28  ω     39.00 107.00   0.50    1.20    --  107.46 -94.00 -90.00  136
 29  ω     39.00 107.00   0.50    1.20    --  107.46 -94.00 -60.00  136
 30  ω     39.00 107.00   0.50    1.20    --  107.46 -94.00 120.00  136
 31  ω    103.00 172.00   0.50    1.20    --  107.46  77.00 -90.00  138
 32  ω     39.00 107.00   0.50    1.20    --  107.46 -94.00 -30.00  136
 33  ω   -101.00 -42.00   0.50    0.50    --  -38.50 -68.00-133.11  118
 34  ω   -101.00 -20.00   0.50    0.50    --  -38.50 -69.00 -53.41  162
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1487861000
_diffrn_orient_matrix_UB_12      0.1339157000
_diffrn_orient_matrix_UB_13      0.0068223000
_diffrn_orient_matrix_UB_21      -0.1461173000
_diffrn_orient_matrix_UB_22      0.0610224000
_diffrn_orient_matrix_UB_23      -0.0026304000
_diffrn_orient_matrix_UB_31      0.0142558000
_diffrn_orient_matrix_UB_32      0.0295653000
_diffrn_orient_matrix_UB_33      0.1077338000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18182
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.736
_diffrn_reflns_theta_min         4.308
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    20.617
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.099
_exptl_crystal_description       needle
_exptl_crystal_F_000             728
_exptl_crystal_preparation       'As per the reaction scheme'
_exptl_crystal_recrystallization_method 'Slow evaporation'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.441
_refine_diff_density_min         -2.084
_refine_diff_density_rms         0.283
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4909
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0659
_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)+(0.1100P)²+6.9585P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1701
_refine_ls_wR_factor_ref         0.1809
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4052
_reflns_number_total             4909
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00341a2.cif
_cod_data_source_block           CdACP
_cod_depositor_comments
'Adding full bibliography for 7249004--7249012.cif.'
_cod_original_cell_volume        1195.82(12)
_cod_database_code               7249010
_shelx_shelxl_version_number     2019/2
_chemical_oxdiff_formula         'C H N Cl Cd'
_chemical_oxdiff_usercomment     'COLOURLESS NEEDLES'
_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   0.137
_shelx_estimated_absorpt_t_min   0.093
_diffrn_oxdiff_digest_frames
;
01694699db74250f73b001cbc59e08b88b00029d344
;
_diffrn_oxdiff_digest_hkl
;
0139b43a66a72b979625b06b0b1b05b5181b67
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C10(H10C,H10D), C10'(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C2'(H2'), C8(H8), C8'(H8'), C11(H11), C11'(H11')
2.c X=CH2 refined with riding coordinates:
 C12(H12A,H12B), C12'(H12C,H12D)
;
_olex2_exptl_crystal_mounting_method 'Mounted on the nylon loop'
_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 2.288
_oxdiff_exptl_absorpt_empirical_full_min 0.603
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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.000000 0.500000 0.500000 0.0203(2) Uani 1 2 d S . P . .
Cd2 Cd 0.09530(7) 0.51210(5) 0.75450(4) 0.01941(18) Uani 1 1 d . . . . .
Cd3 Cd 0.000000 0.500000 1.000000 0.0200(2) Uani 1 2 d S . P . .
Cl1 Cl 0.8740(3) 0.8993(2) 0.55501(14) 0.0279(4) Uani 1 1 d . . . . .
Cl1' Cl 0.3745(4) 0.0328(2) 0.92235(16) 0.0373(5) Uani 1 1 d . . . . .
Cl2 Cl 0.0133(3) 0.66865(18) 0.40337(13) 0.0240(4) Uani 1 1 d . . . . .
Cl3 Cl -0.0280(3) 0.64448(18) 0.66110(13) 0.0238(4) Uani 1 1 d . . . . .
Cl4 Cl -0.1914(2) 0.41154(18) 0.83349(13) 0.0242(4) Uani 1 1 d . . . . .
Cl5 Cl 0.2207(3) 0.67132(18) 0.92141(13) 0.0235(4) Uani 1 1 d . . . . .
N1 N 0.5722(10) 0.7185(7) 0.4663(5) 0.0267(15) Uani 1 1 d . . . . .
N1' N 0.2545(10) 0.2043(8) 1.0171(5) 0.0277(15) Uani 1 1 d . . . . .
N3 N 0.3245(9) 0.5902(7) 0.5337(5) 0.0233(14) Uani 1 1 d . . . . .
N3' N 0.1714(9) 0.3629(7) 0.9611(4) 0.0209(13) Uani 1 1 d . . . . .
N7 N 0.6551(9) 0.7814(6) 0.7248(5) 0.0203(13) Uani 1 1 d . . . . .
N7' N 0.3499(9) 0.2168(7) 0.7746(5) 0.0215(14) Uani 1 1 d . . . . .
N9 N 0.3766(9) 0.6273(7) 0.7046(4) 0.0201(13) Uani 1 1 d . . . . .
N9' N 0.2284(9) 0.3722(7) 0.8005(5) 0.0217(13) Uani 1 1 d . . . . .
C2 C 0.4066(11) 0.6291(9) 0.4640(6) 0.0246(17) Uani 1 1 d . . . . .
H2 H 0.339359 0.588363 0.403392 0.030 Uiso 1 1 calc R U . . .
C2' C 0.1919(12) 0.3006(8) 1.0257(6) 0.0248(17) Uani 1 1 d . . . . .
H2' H 0.157661 0.328541 1.085085 0.030 Uiso 1 1 calc R U . . .
C4 C 0.4239(11) 0.6477(8) 0.6183(5) 0.0220(16) Uani 1 1 d . . . . .
C4' C 0.2325(11) 0.3259(8) 0.8807(5) 0.0210(15) Uani 1 1 d . . . . .
C5 C 0.5980(11) 0.7439(8) 0.6300(6) 0.0238(16) Uani 1 1 d . . . . .
C5' C 0.3059(11) 0.2279(8) 0.8652(5) 0.0216(16) Uani 1 1 d . . . . .
C6 C 0.6676(10) 0.7770(8) 0.5504(6) 0.0233(16) Uani 1 1 d . . . . .
C6' C 0.3110(12) 0.1654(8) 0.9358(6) 0.0262(17) Uani 1 1 d . . . . .
C8 C 0.5212(11) 0.7115(8) 0.7647(5) 0.0209(15) Uani 1 1 d . . . . .
H8 H 0.527574 0.720524 0.830534 0.025 Uiso 1 1 calc R U . . .
C8' C 0.3003(10) 0.3029(8) 0.7421(6) 0.0225(16) Uani 1 1 d . . . . .
H8' H 0.315805 0.313818 0.680482 0.027 Uiso 1 1 calc R U . . .
C10 C 0.8256(11) 0.8841(8) 0.7756(5) 0.0221(16) Uani 1 1 d . . . . .
H10C H 0.927501 0.878250 0.740680 0.026 Uiso 1 1 calc R U . . .
H10D H 0.848400 0.868853 0.837990 0.026 Uiso 1 1 calc R U . . .
C10' C 0.4497(11) 0.1383(8) 0.7266(6) 0.0233(16) Uani 1 1 d . . . . .
H10A H 0.546479 0.139659 0.772274 0.028 Uiso 1 1 calc R U . . .
H10B H 0.508537 0.178348 0.677056 0.028 Uiso 1 1 calc R U . . .
C11 C 0.8211(12) 1.0175(8) 0.7879(6) 0.0269(17) Uani 1 1 d . . . . .
H11 H 0.816381 1.050366 0.733887 0.032 Uiso 1 1 calc R U . . .
C11' C 0.3291(12) -0.0010(9) 0.6831(7) 0.0305(19) Uani 1 1 d . . . . .
H11' H 0.253441 -0.050145 0.720588 0.037 Uiso 1 1 calc R U . . .
C12 C 0.8234(13) 1.0931(9) 0.8717(7) 0.036(2) Uani 1 1 d . . . . .
H12A H 0.828035 1.062156 0.926619 0.043 Uiso 1 1 calc R U . . .
H12B H 0.820276 1.177574 0.876371 0.043 Uiso 1 1 calc R U . . .
C12' C 0.3257(15) -0.0565(10) 0.5947(8) 0.045(3) Uani 1 1 d . . . . .
H12C H 0.400595 -0.008526 0.556342 0.054 Uiso 1 1 calc R U . . .
H12D H 0.248256 -0.144545 0.569066 0.054 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
_geom_angle_publ_flag
Cl2 Cd1 Cl2 180.00(9) . 2_566 ?
Cl2 Cd1 Cl3 84.06(6) 2_566 . ?
Cl2 Cd1 Cl3 95.94(6) 2_566 2_566 ?
Cl2 Cd1 Cl3 95.94(6) . . ?
Cl2 Cd1 Cl3 84.06(6) . 2_566 ?
Cl3 Cd1 Cl3 180.0 . 2_566 ?
N3 Cd1 Cl2 89.58(16) . . ?
N3 Cd1 Cl2 90.42(16) . 2_566 ?
N3 Cd1 Cl2 89.58(16) 2_566 2_566 ?
N3 Cd1 Cl2 90.42(16) 2_566 . ?
N3 Cd1 Cl3 89.39(17) . 2_566 ?
N3 Cd1 Cl3 89.38(17) 2_566 . ?
N3 Cd1 Cl3 90.62(17) . . ?
N3 Cd1 Cl3 90.62(17) 2_566 2_566 ?
N3 Cd1 N3 180.0 . 2_566 ?
Cl2 Cd2 Cl5 172.16(6) 2_566 . ?
Cl3 Cd2 Cl2 83.89(6) . 2_566 ?
Cl3 Cd2 Cl5 103.94(6) . . ?
Cl4 Cd2 Cl2 95.31(6) . 2_566 ?
Cl4 Cd2 Cl3 99.11(6) . . ?
Cl4 Cd2 Cl5 83.96(6) . . ?
N9 Cd2 Cl2 93.30(16) . 2_566 ?
N9 Cd2 Cl3 82.78(16) . . ?
N9 Cd2 Cl4 171.34(16) . . ?
N9 Cd2 Cl5 87.38(16) . . ?
N9' Cd2 Cl2 83.87(17) . 2_566 ?
N9' Cd2 Cl3 164.97(17) . . ?
N9' Cd2 Cl4 90.67(17) . . ?
N9' Cd2 Cl5 88.33(17) . . ?
N9' Cd2 N9 89.3(2) . . ?
Cl4 Cd3 Cl4 180.0 . 2_567 ?
Cl4 Cd3 Cl5 83.70(6) 2_567 2_567 ?
Cl4 Cd3 Cl5 96.30(6) 2_567 . ?
Cl4 Cd3 Cl5 83.70(6) . . ?
Cl4 Cd3 Cl5 96.30(6) . 2_567 ?
Cl5 Cd3 Cl5 180.0 2_567 . ?
N3' Cd3 Cl4 87.56(16) 2_567 . ?
N3' Cd3 Cl4 92.44(16) 2_567 2_567 ?
N3' Cd3 Cl4 87.56(16) . 2_567 ?
N3' Cd3 Cl4 92.44(16) . . ?
N3' Cd3 Cl5 89.56(17) . . ?
N3' Cd3 Cl5 89.56(17) 2_567 2_567 ?
N3' Cd3 Cl5 90.44(17) . 2_567 ?
N3' Cd3 Cl5 90.44(17) 2_567 . ?
N3' Cd3 N3' 180.0 2_567 . ?
Cd1 Cl2 Cd2 92.18(6) . 2_566 ?
Cd2 Cl3 Cd1 91.10(6) . . ?
Cd2 Cl4 Cd3 91.50(6) . . ?
Cd2 Cl5 Cd3 90.86(6) . . ?
C6 N1 C2 116.3(7) . . ?
C2' N1' C6' 118.1(7) . . ?
C2 N3 Cd1 113.8(5) . . ?
C2 N3 C4 114.2(7) . . ?
C4 N3 Cd1 127.2(6) . . ?
C2' N3' Cd3 115.1(5) . . ?
C2' N3' C4' 113.8(7) . . ?
C4' N3' Cd3 130.6(5) . . ?
C5 N7 C10 128.1(7) . . ?
C8 N7 C5 106.7(7) . . ?
C8 N7 C10 125.2(7) . . ?
C5' N7' C10' 128.1(7) . . ?
C8' N7' C5' 105.5(7) . . ?
C8' N7' C10' 126.1(7) . . ?
C4 N9 Cd2 132.8(5) . . ?
C8 N9 Cd2 122.8(5) . . ?
C8 N9 C4 103.3(7) . . ?
C4' N9' Cd2 133.8(5) . . ?
C8' N9' Cd2 122.9(5) . . ?
C8' N9' C4' 102.7(7) . . ?
N1 C2 H2 115.5 . . ?
N3 C2 N1 129.1(8) . . ?
N3 C2 H2 115.5 . . ?
N1' C2' N3' 127.9(8) . . ?
N1' C2' H2' 116.1 . . ?
N3' C2' H2' 116.1 . . ?
N3 C4 N9 128.0(7) . . ?
N3 C4 C5 122.1(7) . . ?
N9 C4 C5 109.8(7) . . ?
N3' C4' N9' 127.1(7) . . ?
N3' C4' C5' 122.9(7) . . ?
N9' C4' C5' 109.9(7) . . ?
N7 C5 C4 105.7(7) . . ?
N7 C5 C6 136.6(8) . . ?
C6 C5 C4 117.7(7) . . ?
N7' C5' C4' 105.7(7) . . ?
C6' C5' N7' 136.4(8) . . ?
C6' C5' C4' 117.9(7) . . ?
N1 C6 Cl1 116.7(6) . . ?
N1 C6 C5 120.6(8) . . ?
C5 C6 Cl1 122.6(6) . . ?
N1' C6' Cl1' 117.6(7) . . ?
N1' C6' C5' 119.3(8) . . ?
C5' C6' Cl1' 123.0(7) . . ?
N7 C8 N9 114.5(7) . . ?
N7 C8 H8 122.7 . . ?
N9 C8 H8 122.7 . . ?
N7' C8' H8' 121.9 . . ?
N9' C8' N7' 116.2(7) . . ?
N9' C8' H8' 121.9 . . ?
N7 C10 H10C 109.1 . . ?
N7 C10 H10D 109.1 . . ?
N7 C10 C11 112.6(7) . . ?
H10C C10 H10D 107.8 . . ?
C11 C10 H10C 109.1 . . ?
C11 C10 H10D 109.1 . . ?
N7' C10' H10A 109.0 . . ?
N7' C10' H10B 109.0 . . ?
N7' C10' C11' 112.8(7) . . ?
H10A C10' H10B 107.8 . . ?
C11' C10' H10A 109.0 . . ?
C11' C10' H10B 109.0 . . ?
C10 C11 H11 118.6 . . ?
C12 C11 C10 122.8(8) . . ?
C12 C11 H11 118.6 . . ?
C10' C11' H11' 119.1 . . ?
C12' C11' C10' 121.8(10) . . ?
C12' C11' H11' 119.1 . . ?
C11 C12 H12A 120.0 . . ?
C11 C12 H12B 120.0 . . ?
H12A C12 H12B 120.0 . . ?
C11' C12' H12C 120.0 . . ?
C11' C12' H12D 120.0 . . ?
H12C C12' H12D 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 Cl2 2.5852(19) . ?
Cd1 Cl2 2.5852(19) 2_566 ?
Cd1 Cl3 2.6436(19) 2_566 ?
Cd1 Cl3 2.6436(19) . ?
Cd1 N3 2.397(7) 2_566 ?
Cd1 N3 2.397(7) . ?
Cd2 Cl2 2.6242(19) 2_566 ?
Cd2 Cl3 2.6140(19) . ?
Cd2 Cl4 2.612(2) . ?
Cd2 Cl5 2.6298(18) . ?
Cd2 N9 2.398(7) . ?
Cd2 N9' 2.366(7) . ?
Cd3 Cl4 2.6219(18) . ?
Cd3 Cl4 2.6219(18) 2_567 ?
Cd3 Cl5 2.6331(19) 2_567 ?
Cd3 Cl5 2.6331(19) . ?
Cd3 N3' 2.390(7) 2_567 ?
Cd3 N3' 2.390(7) . ?
Cl1 C6 1.724(8) . ?
Cl1' C6' 1.713(9) . ?
N1 C2 1.343(11) . ?
N1 C6 1.327(11) . ?
N1' C2' 1.328(12) . ?
N1' C6' 1.336(12) . ?
N3 C2 1.315(11) . ?
N3 C4 1.342(10) . ?
N3' C2' 1.331(10) . ?
N3' C4' 1.340(11) . ?
N7 C5 1.375(10) . ?
N7 C8 1.331(11) . ?
N7 C10 1.476(10) . ?
N7' C5' 1.385(11) . ?
N7' C8' 1.330(11) . ?
N7' C10' 1.476(10) . ?
N9 C4 1.385(10) . ?
N9 C8 1.339(10) . ?
N9' C4' 1.392(10) . ?
N9' C8' 1.321(11) . ?
C2 H2 0.9500 . ?
C2' H2' 0.9500 . ?
C4 C5 1.404(12) . ?
C4' C5' 1.400(11) . ?
C5 C6 1.386(12) . ?
C5' C6' 1.382(11) . ?
C8 H8 0.9500 . ?
C8' H8' 0.9500 . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C10 C11 1.491(12) . ?
C10' H10A 0.9900 . ?
C10' H10B 0.9900 . ?
C10' C11' 1.506(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.339(13) . ?
C11' H11' 0.9500 . ?
C11' C12' 1.314(15) . ?
C12 H12A 0.9500 . ?
C12 H12B 0.9500 . ?
C12' H12C 0.9500 . ?
C12' H12D 0.9500 . ?
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
_geom_torsion_publ_flag
Cd1 N3 C2 N1 156.0(8) . . . . ?
Cd1 N3 C4 N9 27.0(12) . . . . ?
Cd1 N3 C4 C5 -151.6(6) . . . . ?
Cd2 N9 C4 N3 -10.7(13) . . . . ?
Cd2 N9 C4 C5 168.0(6) . . . . ?
Cd2 N9 C8 N7 -169.9(5) . . . . ?
Cd2 N9' C4' N3' -7.7(12) . . . . ?
Cd2 N9' C4' C5' 170.2(5) . . . . ?
Cd2 N9' C8' N7' -172.0(5) . . . . ?
Cd3 N3' C2' N1' 168.5(7) . . . . ?
Cd3 N3' C4' N9' 8.3(12) . . . . ?
Cd3 N3' C4' C5' -169.3(6) . . . . ?
N3 C4 C5 N7 178.8(7) . . . . ?
N3 C4 C5 C6 -1.2(12) . . . . ?
N3' C4' C5' N7' 179.0(7) . . . . ?
N3' C4' C5' C6' 1.5(12) . . . . ?
N7 C5 C6 Cl1 -3.6(15) . . . . ?
N7 C5 C6 N1 179.7(9) . . . . ?
N7 C10 C11 C12 113.0(9) . . . . ?
N7' C5' C6' Cl1' -3.6(14) . . . . ?
N7' C5' C6' N1' -179.7(9) . . . . ?
N7' C10' C11' C12' 127.6(9) . . . . ?
N9 C4 C5 N7 0.0(9) . . . . ?
N9 C4 C5 C6 180.0(7) . . . . ?
N9' C4' C5' N7' 1.1(9) . . . . ?
N9' C4' C5' C6' -176.4(7) . . . . ?
C2 N1 C6 Cl1 -175.9(6) . . . . ?
C2 N1 C6 C5 1.1(12) . . . . ?
C2 N3 C4 N9 -179.6(8) . . . . ?
C2 N3 C4 C5 1.9(11) . . . . ?
C2' N1' C6' Cl1' -175.0(6) . . . . ?
C2' N1' C6' C5' 1.4(12) . . . . ?
C2' N3' C4' N9' 179.5(8) . . . . ?
C2' N3' C4' C5' 1.9(11) . . . . ?
C4 N3 C2 N1 -1.1(13) . . . . ?
C4 N9 C8 N7 -0.8(9) . . . . ?
C4 C5 C6 Cl1 176.4(6) . . . . ?
C4 C5 C6 N1 -0.4(12) . . . . ?
C4' N3' C2' N1' -4.1(13) . . . . ?
C4' N9' C8' N7' 0.3(9) . . . . ?
C4' C5' C6' Cl1' 172.9(6) . . . . ?
C4' C5' C6' N1' -3.2(12) . . . . ?
C5 N7 C8 N9 0.8(10) . . . . ?
C5 N7 C10 C11 78.0(10) . . . . ?
C5' N7' C8' N9' 0.4(9) . . . . ?
C5' N7' C10' C11' 84.5(10) . . . . ?
C6 N1 C2 N3 -0.3(14) . . . . ?
C6' N1' C2' N3' 2.6(14) . . . . ?
C8 N7 C5 C4 -0.4(9) . . . . ?
C8 N7 C5 C6 179.5(10) . . . . ?
C8 N7 C10 C11 -98.0(9) . . . . ?
C8 N9 C4 N3 -178.2(8) . . . . ?
C8 N9 C4 C5 0.5(9) . . . . ?
C8' N7' C5' C4' -0.9(8) . . . . ?
C8' N7' C5' C6' 175.9(9) . . . . ?
C8' N7' C10' C11' -103.2(9) . . . . ?
C8' N9' C4' N3' -178.7(8) . . . . ?
C8' N9' C4' C5' -0.8(8) . . . . ?
C10 N7 C5 C4 -177.0(7) . . . . ?
C10 N7 C5 C6 3.0(16) . . . . ?
C10 N7 C8 N9 177.5(7) . . . . ?
C10' N7' C5' C4' 172.7(7) . . . . ?
C10' N7' C5' C6' -10.5(15) . . . . ?
C10' N7' C8' N9' -173.3(7) . . . . ?
