#------------------------------------------------------------------------------
#$Date: 2024-08-05 20:25:46 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293693 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/33/7133308.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_7133308
loop_
_publ_author_name
'Jiang, Qiao'
'Suzuki, Hiroaki'
'Wada, Yuki'
'Wang, Xiaohan'
'Murakami, Yoichi'
'Matsumoto, Takaya'
'Usov, Pavel M.'
'Kawano, Masaki'
_publ_section_title
;
 Magnetic and thermodynamic control of coordination network
 crystallization using a hexaazaphenalene-based ligand.
;
_journal_issue                   63
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8236
_journal_page_last               8239
_journal_paper_doi               10.1039/d4cc01951b
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety
'C46.817 H34.451 Cd2 N18 O4, 2(Cl O4), 4.523(O), 4.857(C O), 2(C O0.333)'
_chemical_formula_sum            'C53.67 H34.45 Cd2 Cl2 N18 O22.05'
_chemical_formula_weight         1579.98
_chemical_name_common            Cd-4TPHAP-1
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-03-11
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-03-11 deposited with the CCDC.	2024-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                80.3950(10)
_cell_angle_beta                 84.2250(10)
_cell_angle_gamma                78.4430(10)
_cell_formula_units_Z            1
_cell_length_a                   11.81030(10)
_cell_length_b                   12.5965(2)
_cell_length_c                   13.3862(2)
_cell_measurement_reflns_used    22935
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      75.2640
_cell_measurement_theta_min      3.3440
_cell_volume                     1919.06(5)
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -2.00  26.00   0.50    0.05    --  -48.44  19.00-120.00   56
  2  ω    -27.00  24.00   0.50    0.05    --  -48.44  37.00 -30.00  102
  3  ω     -6.00  19.00   0.50    0.05    --  -48.44  19.00 -30.00   50
  4  ω     -6.00  24.00   0.50    0.05    --  -48.44  19.00   0.00   60
  5  ω     -6.00  20.00   0.50    0.05    --  -48.44  19.00 120.00   52
  6  ω     -6.00  24.00   0.50    0.05    --  -48.44  19.00 -90.00   60
  7  ω     32.00  79.00   0.50    0.10    --  102.75 -61.00 -60.00   94
  8  ω     33.00  64.00   0.50    0.10    --  102.75 -61.00 150.00   62
  9  ω     87.00 113.00   0.50    0.10    --  102.75 -77.00 -90.00   52
 10  ω     32.00  70.00   0.50    0.10    --  102.75 -77.00 -90.00   76
 11  ω     35.00  60.00   0.50    0.10    --  102.75 -61.00-180.00   50
 12  ω     58.00  84.00   0.50    0.10    --  102.75 -83.00-119.00   52
 13  ω     76.00 102.00   0.50    0.10    --  102.75-125.00-120.00   52
 14  ω     36.00  69.00   0.50    0.10    --  102.75-125.00-120.00   66
 15  ω     39.00  91.00   0.50    0.10    --  102.75-125.00-150.00  104
 16  ω     34.00 110.00   0.50    0.10    --  102.75-125.00  60.00  152
 17  ω     72.00  97.00   0.50    0.10    --  102.75-125.00  90.00   50
 18  ω     47.00  73.00   0.50    0.10    --  102.75-125.00 150.00   52
 19  ω     34.00 103.00   0.50    0.10    --  102.75-125.00 120.00  138
 20  ω     40.00 106.00   0.50    0.10    --  102.75 -98.00  99.88  132
 21  ω     31.00 103.00   0.50    0.10    --  102.75 -94.00 120.00  144
 22  ω     58.00 103.00   0.50    0.10    --  102.75 -94.00  60.00   90
 23  ω     61.00  96.00   0.50    0.10    --  102.75 -94.00 150.00   70
 24  ω     37.00  67.00   0.50    0.10    --  102.75 -94.00 -90.00   60
 25  ω     31.00  57.00   0.50    0.10    --  102.75 -94.00-150.00   52
 26  ω     61.00  88.00   0.50    0.10    --  102.75 -94.00-150.00   54
 27  ω    -23.00  58.00   0.50    0.05    --   48.44 -83.00-119.00  162
 28  ω     33.00 106.00   0.50    0.10    --  102.75 -94.00 -60.00  146
 29  ω     60.00  89.00   0.50    0.10    --  102.75 -94.00   0.00   58
 30  ω     98.00 173.00   0.50    0.10    --  102.75  30.00 -60.00  150
 31  ω     92.00 171.00   0.50    0.10    --  102.75  45.00 -30.00  158
 32  ω     94.00 159.00   0.50    0.10    --  102.75  45.00  60.00  130
 33  ω    144.00 169.00   0.50    0.10    --  102.75  30.00  30.00   50
 34  ω    136.00 165.00   0.50    0.10    --  102.75  77.00 120.00   58
 35  ω     92.00 174.00   0.50    0.10    --  102.75  45.00 150.00  164
 36  ω     86.00 111.00   0.50    0.10    --  102.75  77.00 120.00   50
 37  ω     40.00 116.00   0.50    0.05    --   48.44  37.00  30.00  152
 38  ω     94.00 119.00   0.50    0.10    --  102.75  30.00  30.00   50
 39  ω     85.00 174.00   0.50    0.10    --  102.75  83.00   2.00  178
 40  ω    -25.00   0.00   0.50    0.05    --   48.44 -19.00 -90.00   50
 41  ω    -25.00   0.00   0.50    0.05    --   48.44 -19.00 120.00   50
 42  ω   -125.00 -99.00   0.50    0.10    -- -102.00 143.00 126.98   52
 43  ω   -125.00 -94.00   0.50    0.10    -- -102.00 143.00 168.35   62
 44  ω    -60.00 -33.00   0.50    0.10    -- -102.00 143.00 168.35   54
 45  ω   -121.00 -89.00   0.50    0.10    -- -102.00 139.00 -13.12   64
 46  ω   -106.00 -80.00   0.50    0.10    -- -102.00 103.00  14.21   52
 47  ω    -59.00 -33.00   0.50    0.10    -- -102.00 103.00  14.21   52
 48  ω    -76.00 -44.00   0.50    0.10    -- -102.00  83.00   2.00   64
 49  ω    -62.00 -36.00   0.50    0.10    -- -102.00 107.00-110.68   52
 50  ω   -122.00 -83.00   0.50    0.10    -- -102.00 140.00-116.19   78
 51  ω   -107.00 -80.00   0.50    0.10    -- -102.00 107.00-110.68   54
 52  ω    -60.00 -31.00   0.50    0.10    -- -102.00  61.00-180.00   58
 53  ω    -73.00 -30.00   0.50    0.10    -- -102.00  61.00-150.00   86
 54  ω   -175.00-125.00   0.50    0.10    -- -102.00 -30.00 -60.00  100
 55  ω   -142.00 -80.00   0.50    0.10    -- -102.00 -83.00-119.00  124
 56  ω   -175.00 -92.00   0.50    0.10    -- -102.00 -30.00  90.00  166
 57  ω    -72.00  24.00   0.50    0.05    --  -48.44  83.00   2.00  192
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0034332000
_diffrn_orient_matrix_UB_12      -0.0999279000
_diffrn_orient_matrix_UB_13      -0.0534926000
_diffrn_orient_matrix_UB_21      0.0657298000
_diffrn_orient_matrix_UB_22      -0.0750005000
_diffrn_orient_matrix_UB_23      0.0870332000
_diffrn_orient_matrix_UB_31      -0.1161059000
_diffrn_orient_matrix_UB_32      -0.0182563000
_diffrn_orient_matrix_UB_33      0.0570447000
_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  0.0534
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            35291
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.121
_diffrn_reflns_theta_min         4.555
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.740
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'yellowish colourless'
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             789
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.075
_refine_diff_density_max         1.622
_refine_diff_density_min         -1.210
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         7898
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0522
_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)+(0.1062P)²+1.5846P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1500
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7231
_reflns_number_total             7898
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc01951b2.cif
_cod_data_source_block           Cd-4TPHAP-1
_cod_depositor_comments
'Adding full bibliography for 7133308--7133309.cif.'
_cod_database_code               7133308
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CdCHNO
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O6S-C5S \\sim O4S-C3S
 with sigma of 0.02
 Cl38-O42 \\sim Cl38-O43
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C9S \\sim O10S: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Uanis(O35) = Uanis(O33)
4. Others
 1*[Sof(O4W)]+1*[Sof(O6W)]+1*[Sof(O7W)]+1*[Sof(O5W)]=1 with esd of 0.01
 Sof(O1W)=1-FVAR(1)
 Sof(O2S)=Sof(C1S)=FVAR(1)
 Sof(O3W)=1-FVAR(2)
 Sof(O12S)=Sof(C11S)=FVAR(2)
 Sof(O4S)=Sof(C3S)=1-FVAR(3)
 Sof(O6S)=Sof(C5S)=FVAR(3)
 Sof(O33)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=1-FVAR(8)
 Sof(O35)=FVAR(8)
 Fixed Sof: O42(0.5) O8S(0.333333) C7S(0.333333) O2W(0.333333) O10S(0.333333)
 O43(0.5)
5.a Me refined with riding coordinates:
 C34(H34A,H34B,H34C)
5.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C28(H28), C18(H18), C7(H7), C17(H17), C14(H14), C24(H24), C4(H4),
 C27(H27), C3(H3), C15(H15), C25(H25)
5.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C)
;
_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 1.497
_oxdiff_exptl_absorpt_empirical_full_min 0.739
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 -0.24436(2) 0.75249(2) 1.02973(2) 0.02786(11) Uani 1 1 d . . . . .
Cl38 Cl 0.24032(10) 0.74735(9) 0.97417(10) 0.0549(3) Uani 1 1 d D . . . .
O36 O -0.3732(2) 0.6482(2) 1.0090(2) 0.0344(6) Uani 1 1 d . . . . .
H36 H -0.404(5) 0.623(5) 1.059(5) 0.052 Uiso 1 1 d . U . . .
N29 N 0.3522(3) 0.2171(2) 0.8075(2) 0.0296(6) Uani 1 1 d . . . . .
N31 N 0.2027(3) 0.3664(3) 0.8083(2) 0.0301(6) Uani 1 1 d . . . . .
N9 N 0.1788(3) 0.5077(3) 0.6611(2) 0.0322(6) Uani 1 1 d . . . . .
N11 N 0.3050(3) 0.4892(3) 0.5147(2) 0.0323(6) Uani 1 1 d . . . . .
O41 O 0.3101(3) 0.7990(3) 1.0233(3) 0.0616(9) Uani 1 1 d . . . . .
N19 N 0.4618(3) 0.3318(3) 0.5145(2) 0.0329(6) Uani 1 1 d . . . . .
N21 N 0.4871(3) 0.1995(3) 0.6602(2) 0.0322(6) Uani 1 1 d . . . . .
N26 N 0.6505(3) -0.1093(3) 0.9243(2) 0.0327(6) Uani 1 1 d . . . . .
N2 N -0.1156(3) 0.6554(3) 0.9235(2) 0.0302(6) Uani 1 1 d . . . . .
N16 N 0.5211(3) 0.5593(3) 0.1764(3) 0.0379(7) Uani 1 1 d . . . . .
O35 O -0.111(2) 0.8462(12) 1.055(2) 0.044(2) Uani 0.591(19) 1 d . . P A 1
C10 C 0.2690(3) 0.4497(3) 0.6097(3) 0.0292(7) Uani 1 1 d . . . . .
C8 C 0.1516(3) 0.4635(3) 0.7551(3) 0.0294(7) Uani 1 1 d . . . . .
C5 C 0.0561(3) 0.5295(3) 0.8121(3) 0.0303(7) Uani 1 1 d . . . . .
C30 C 0.2930(3) 0.3100(3) 0.7570(3) 0.0282(7) Uani 1 1 d . . . . .
C20 C 0.4262(3) 0.2920(3) 0.6092(3) 0.0302(7) Uani 1 1 d . . . . .
C6 C -0.0291(3) 0.4818(3) 0.8715(3) 0.0320(7) Uani 1 1 d . . . . .
H6 H -0.029356 0.405867 0.875577 0.038 Uiso 1 1 calc R U . . .
C32 C 0.3273(3) 0.3490(3) 0.6577(3) 0.0293(7) Uani 1 1 d . . . . .
C22 C 0.4472(3) 0.1683(3) 0.7549(3) 0.0297(7) Uani 1 1 d . . . . .
C23 C 0.5161(3) 0.0690(3) 0.8118(3) 0.0314(7) Uani 1 1 d . . . . .
C12 C 0.3981(3) 0.4270(3) 0.4735(3) 0.0309(7) Uani 1 1 d . . . . .
C28 C 0.4645(3) -0.0109(3) 0.8719(3) 0.0318(7) Uani 1 1 d . . . . .
H28 H 0.382868 -0.005654 0.876185 0.038 Uiso 1 1 calc R U . . .
C18 C 0.5384(3) 0.4177(3) 0.3206(3) 0.0360(8) Uani 1 1 d . . . . .
H18 H 0.579731 0.349854 0.352423 0.043 Uiso 1 1 calc R U . . .
C13 C 0.4393(3) 0.4714(3) 0.3691(3) 0.0325(7) Uani 1 1 d . . . . .
C7 C -0.1146(3) 0.5487(3) 0.9253(3) 0.0324(7) Uani 1 1 d . . . . .
H7 H -0.174320 0.516928 0.964628 0.039 Uiso 1 1 calc R U . . .
C17 C 0.5764(4) 0.4644(4) 0.2249(3) 0.0383(8) Uani 1 1 d . . . . .
H17 H 0.644602 0.427355 0.192453 0.046 Uiso 1 1 calc R U . . .
O39 O 0.2837(4) 0.6330(3) 0.9831(4) 0.0780(13) Uani 1 1 d . . . . .
C14 C 0.3812(4) 0.5697(3) 0.3179(3) 0.0363(8) Uani 1 1 d . . . . .
H14 H 0.312743 0.608634 0.348344 0.044 Uiso 1 1 calc R U . . .
C24 C 0.6365(3) 0.0570(3) 0.8063(4) 0.0427(10) Uani 1 1 d . . . . .
H24 H 0.674540 0.108923 0.763229 0.051 Uiso 1 1 calc R U . . .
C4 C 0.0528(3) 0.6408(3) 0.8076(3) 0.0364(8) Uani 1 1 d . . . . .
H4 H 0.108492 0.675706 0.765497 0.044 Uiso 1 1 calc R U . . .
C27 C 0.5353(3) -0.0996(3) 0.9263(3) 0.0323(7) Uani 1 1 d . . . . .
H27 H 0.500182 -0.155568 0.966319 0.039 Uiso 1 1 calc R U . . .
C37 C -0.4087(4) 0.6264(4) 0.9171(3) 0.0424(9) Uani 1 1 d . . . . .
H37A H -0.370661 0.667344 0.859062 0.064 Uiso 1 1 calc R U . . .
H37B H -0.492966 0.649237 0.915300 0.064 Uiso 1 1 calc R U . . .
H37C H -0.387070 0.547788 0.913678 0.064 Uiso 1 1 calc R U . . .
C3 C -0.0330(3) 0.7004(3) 0.8653(3) 0.0358(8) Uani 1 1 d . . . . .
H3 H -0.033406 0.776216 0.863616 0.043 Uiso 1 1 calc R U . . .
C15 C 0.4249(4) 0.6102(3) 0.2214(3) 0.0392(8) Uani 1 1 d . . . . .
H15 H 0.384385 0.676729 0.186571 0.047 Uiso 1 1 calc R U . . .
C25 C 0.6993(3) -0.0320(4) 0.8646(4) 0.0433(10) Uani 1 1 d . . . . .
H25 H 0.781031 -0.038656 0.862291 0.052 Uiso 1 1 calc R U . . .
O40 O 0.1262(4) 0.7567(5) 1.0246(6) 0.114(2) Uani 1 1 d . . . B 1
O42 O 0.2089(15) 0.8045(13) 0.8765(11) 0.094(5) Uani 0.5 1 d D . P B 1
O3W O 0.052(2) 0.2877(16) 0.624(2) 0.225(14) Uani 0.558(13) 1 d . . P C 2
O4W O -0.1673(12) 0.9913(9) 1.1850(9) 0.044(4) Uani 0.252(14) 1 d . . P D 1
O6W O -0.2249(17) 0.8741(17) 1.3605(12) 0.066(7) Uani 0.229(16) 1 d . . P E 2
O7W O -0.2249(18) 0.9653(18) 1.319(2) 0.168(15) Uani 0.40(2) 1 d . . P F 3
O5W O -0.132(2) 0.912(2) 1.2414(19) 0.051(9) Uani 0.148(14) 1 d . . P G 4
O2S O 0.9529(9) -0.0275(10) 0.7514(9) 0.123(4) Uani 0.653(13) 1 d . . P H 1
C1S C 0.9558(11) -0.0521(11) 0.6487(9) 0.092(4) Uani 0.653(13) 1 d . . P H 1
O8S O 0.322(2) 0.109(2) 0.4482(16) 0.133(8) Uani 0.3333 1 d . . P I 1
C7S C 0.426(3) 0.121(2) 0.384(2) 0.103(9) Uani 0.3333 1 d . . P I 1
O6S O 0.7058(9) 0.1289(8) 0.5615(8) 0.210(8) Uani 0.809(10) 1 d D . P J 1
C5S C 0.7645(9) 0.2099(8) 0.4884(8) 0.093(3) Uani 0.809(10) 1 d D . P J 1
O12S O 0.0068(10) 0.2360(9) 0.7690(10) 0.086(4) Uani 0.442(13) 1 d . . P C 1
C11S C -0.0944(18) 0.235(3) 0.743(2) 0.20(2) Uani 0.442(13) 1 d . . P C 1
O2W O 0.282(3) 0.2116(19) 0.310(2) 0.183(16) Uani 0.3333 1 d . . P K 1
O33 O -0.123(3) 0.8727(18) 1.052(4) 0.044(2) Uani 0.409(19) 1 d . . P A 2
C34 C -0.0906(13) 0.9530(10) 1.0341(13) 0.064(5) Uani 0.409(19) 1 d . . P A 2
H34A H -0.027612 0.950745 1.077257 0.096 Uiso 0.409(19) 1 calc R U P A 2
H34B H -0.062075 0.964564 0.962570 0.096 Uiso 0.409(19) 1 calc R U P A 2
H34C H -0.154193 1.013327 1.047211 0.096 Uiso 0.409(19) 1 calc R U P A 2
O4S O 1.004(3) 0.344(2) 0.453(2) 0.16(2) Uani 0.191(10) 1 d D . P J 3
C3S C 0.904(3) 0.283(2) 0.453(2) 0.077(12) Uani 0.191(10) 1 d D . P J 3
C9S C 0.1939(11) 0.2843(11) 0.4629(10) 0.128(4) Uani 1 1 d . U . L 2
O10S O 0.169(3) 0.338(3) 0.369(2) 0.234(18) Uani 0.3333 1 d . U P L 2
O1W O 0.8540(16) -0.0490(11) 0.6610(15) 0.100(7) Uani 0.347(13) 1 d . . P H 2
O43 O 0.2684(16) 0.7781(13) 0.8658(9) 0.101(6) Uani 0.5 1 d D . P B 2
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'
O O 0.0492 0.0322 '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
O36 Cd1 N29 87.38(10) . 2_567 ?
O36 Cd1 N31 88.01(10) . 2_567 ?
O36 Cd1 N26 87.02(11) . 1_465 ?
O36 Cd1 N2 87.75(11) . . ?
O36 Cd1 O33 175.4(7) . . ?
N31 Cd1 N29 56.08(10) 2_567 2_567 ?
N26 Cd1 N29 99.35(11) 1_465 2_567 ?
N26 Cd1 N31 155.14(11) 1_465 2_567 ?
N26 Cd1 O33 89.5(8) 1_465 . ?
N2 Cd1 N29 155.02(11) . 2_567 ?
N2 Cd1 N31 99.27(10) . 2_567 ?
N2 Cd1 N26 104.85(11) . 1_465 ?
N2 Cd1 O33 96.0(10) . . ?
O35 Cd1 O36 176.6(5) . . ?
O35 Cd1 N29 92.5(8) . 2_567 ?
O35 Cd1 N31 89.1(7) . 2_567 ?
O35 Cd1 N26 96.4(5) . 1_465 ?
O35 Cd1 N2 90.9(7) . . ?
O41 Cl38 O39 110.7(3) . . ?
O41 Cl38 O40 109.9(3) . . ?
O41 Cl38 O42 114.0(8) . . ?
O41 Cl38 O43 105.0(8) . . ?
O39 Cl38 O40 104.8(3) . . ?
O39 Cl38 O42 117.8(8) . . ?
O39 Cl38 O43 99.2(6) . . ?
O42 Cl38 O40 98.2(8) . . ?
Cd1 O36 H36 116(4) . . ?
C37 O36 Cd1 128.7(3) . . ?
C37 O36 H36 116(4) . . ?
C30 N29 Cd1 92.9(2) . 2_567 ?
C30 N29 C22 115.0(3) . . ?
C22 N29 Cd1 150.0(2) . 2_567 ?
C8 N31 Cd1 150.5(2) . 2_567 ?
C30 N31 Cd1 93.1(2) . 2_567 ?
C30 N31 C8 114.5(3) . . ?
C8 N9 C10 116.6(3) . . ?
C12 N11 C10 115.5(3) . . ?
C20 N19 C12 115.6(3) . . ?
C22 N21 C20 116.5(3) . . ?
C27 N26 Cd1 119.9(2) . 1_645 ?
C25 N26 Cd1 122.0(3) . 1_645 ?
C25 N26 C27 117.9(3) . . ?
C7 N2 Cd1 120.0(2) . . ?
C7 N2 C3 118.3(3) . . ?
C3 N2 Cd1 121.4(3) . . ?
C15 N16 C17 118.5(3) . . ?
N9 C10 C32 119.3(3) . . ?
N11 C10 N9 121.0(3) . . ?
N11 C10 C32 119.7(3) . . ?
N31 C8 C5 115.3(3) . . ?
N9 C8 N31 128.4(3) . . ?
N9 C8 C5 116.2(3) . . ?
C6 C5 C8 121.5(3) . . ?
C4 C5 C8 119.5(3) . . ?
C4 C5 C6 119.0(3) . . ?
N29 C30 N31 117.5(3) . . ?
N29 C30 C32 121.1(3) . . ?
N31 C30 C32 121.3(3) . . ?
N19 C20 N21 120.8(3) . . ?
N19 C20 C32 119.7(3) . . ?
N21 C20 C32 119.5(3) . . ?
C5 C6 H6 120.9 . . ?
C5 C6 C7 118.3(3) . . ?
C7 C6 H6 120.9 . . ?
C10 C32 C20 120.3(3) . . ?
C30 C32 C10 119.8(3) . . ?
C30 C32 C20 119.7(3) . . ?
N29 C22 C23 115.3(3) . . ?
N21 C22 N29 128.2(3) . . ?
N21 C22 C23 116.5(3) . . ?
C28 C23 C22 122.0(3) . . ?
C28 C23 C24 118.8(3) . . ?
C24 C23 C22 119.2(3) . . ?
N11 C12 N19 129.1(3) . . ?
N11 C12 C13 115.6(3) . . ?
N19 C12 C13 115.2(3) . . ?
C23 C28 H28 120.8 . . ?
C23 C28 C27 118.4(3) . . ?
C27 C28 H28 120.8 . . ?
C13 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C13 119.1(4) . . ?
C18 C13 C12 121.0(3) . . ?
C18 C13 C14 117.9(3) . . ?
C14 C13 C12 121.1(3) . . ?
N2 C7 C6 122.7(3) . . ?
N2 C7 H7 118.7 . . ?
C6 C7 H7 118.7 . . ?
N16 C17 C18 122.9(4) . . ?
N16 C17 H17 118.5 . . ?
C18 C17 H17 118.5 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.2(4) . . ?
C15 C14 H14 120.4 . . ?
C23 C24 H24 120.6 . . ?
C25 C24 C23 118.7(4) . . ?
C25 C24 H24 120.6 . . ?
C5 C4 H4 120.5 . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 H4 120.5 . . ?
N26 C27 C28 122.9(3) . . ?
N26 C27 H27 118.6 . . ?
C28 C27 H27 118.6 . . ?
O36 C37 H37A 109.5 . . ?
O36 C37 H37B 109.5 . . ?
O36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N2 C3 C4 122.6(4) . . ?
N2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
N16 C15 C14 122.5(4) . . ?
N16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
N26 C25 C24 123.1(4) . . ?
N26 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?
C34 O33 Cd1 153(3) . . ?
O33 C34 H34A 109.5 . . ?
O33 C34 H34B 109.5 . . ?
O33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
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 O36 2.265(3) . ?
Cd1 N29 2.458(3) 2_567 ?
Cd1 N31 2.454(3) 2_567 ?
Cd1 N26 2.287(3) 1_465 ?
Cd1 N2 2.286(3) . ?
Cd1 O35 2.23(3) . ?
Cd1 O33 2.35(4) . ?
Cl38 O41 1.415(4) . ?
Cl38 O39 1.419(4) . ?
Cl38 O40 1.437(6) . ?
Cl38 O42 1.429(11) . ?
Cl38 O43 1.461(12) . ?
O36 H36 0.78(6) . ?
O36 C37 1.423(5) . ?
N29 C30 1.349(5) . ?
N29 C22 1.357(5) . ?
N31 C8 1.366(5) . ?
N31 C30 1.352(5) . ?
N9 C10 1.360(5) . ?
N9 C8 1.324(5) . ?
N11 C10 1.344(5) . ?
N11 C12 1.343(5) . ?
N19 C20 1.341(5) . ?
N19 C12 1.345(5) . ?
N21 C20 1.356(5) . ?
N21 C22 1.331(5) . ?
N26 C27 1.339(5) . ?
N26 C25 1.338(5) . ?
N2 C7 1.339(5) . ?
N2 C3 1.342(5) . ?
N16 C17 1.338(6) . ?
N16 C15 1.328(6) . ?
C10 C32 1.402(5) . ?
C8 C5 1.486(5) . ?
C5 C6 1.388(5) . ?
C5 C4 1.386(5) . ?
C30 C32 1.388(5) . ?
C20 C32 1.402(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.401(5) . ?
C22 C23 1.485(5) . ?
C23 C28 1.382(5) . ?
C23 C24 1.395(5) . ?
C12 C13 1.488(5) . ?
C28 H28 0.9500 . ?
C28 C27 1.398(5) . ?
C18 H18 0.9500 . ?
C18 C13 1.388(6) . ?
C18 C17 1.387(6) . ?
C13 C14 1.394(6) . ?
C7 H7 0.9500 . ?
C17 H17 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.395(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.385(5) . ?
C27 H27 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C3 H3 0.9500 . ?
C15 H15 0.9500 . ?
C25 H25 0.9500 . ?
O2S C1S 1.454(18) . ?
O8S C7S 1.45(3) . ?
O6S C5S 1.515(13) . ?
O12S C11S 1.28(2) . ?
O33 C34 1.13(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
O4S C3S 1.54(2) . ?
C9S O10S 1.35(2) . ?
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 N29 C30 N31 -6.4(3) 2_567 . . . ?
Cd1 N29 C30 C32 170.3(3) 2_567 . . . ?
Cd1 N29 C22 N21 -158.4(3) 2_567 . . . ?
Cd1 N29 C22 C23 20.1(7) 2_567 . . . ?
Cd1 N31 C8 N9 158.1(4) 2_567 . . . ?
Cd1 N31 C8 C5 -19.3(7) 2_567 . . . ?
Cd1 N31 C30 N29 6.4(3) 2_567 . . . ?
Cd1 N31 C30 C32 -170.3(3) 2_567 . . . ?
Cd1 N26 C27 C28 173.1(3) 1_645 . . . ?
Cd1 N26 C25 C24 -174.8(4) 1_645 . . . ?
Cd1 N2 C7 C6 -172.0(3) . . . . ?
Cd1 N2 C3 C4 173.8(3) . . . . ?
N29 C30 C32 C10 -175.5(3) . . . . ?
N29 C30 C32 C20 -0.9(5) . . . . ?
N29 C22 C23 C28 43.8(5) . . . . ?
N29 C22 C23 C24 -134.9(4) . . . . ?
N31 C8 C5 C6 -45.0(5) . . . . ?
N31 C8 C5 C4 133.8(4) . . . . ?
N31 C30 C32 C10 1.1(5) . . . . ?
N31 C30 C32 C20 175.7(3) . . . . ?
N9 C10 C32 C30 -0.4(5) . . . . ?
N9 C10 C32 C20 -174.9(3) . . . . ?
N9 C8 C5 C6 137.3(4) . . . . ?
N9 C8 C5 C4 -44.0(5) . . . . ?
N11 C10 C32 C30 177.7(3) . . . . ?
N11 C10 C32 C20 3.2(5) . . . . ?
N11 C12 C13 C18 176.5(4) . . . . ?
N11 C12 C13 C14 -1.9(5) . . . . ?
N19 C20 C32 C10 -3.1(5) . . . . ?
N19 C20 C32 C30 -177.6(3) . . . . ?
N19 C12 C13 C18 -1.5(5) . . . . ?
N19 C12 C13 C14 -179.9(4) . . . . ?
N21 C20 C32 C10 174.4(3) . . . . ?
N21 C20 C32 C30 -0.2(5) . . . . ?
N21 C22 C23 C28 -137.5(4) . . . . ?
N21 C22 C23 C24 43.8(5) . . . . ?
C10 N9 C8 N31 0.2(6) . . . . ?
C10 N9 C8 C5 177.7(3) . . . . ?
C10 N11 C12 N19 -1.3(6) . . . . ?
C10 N11 C12 C13 -179.0(3) . . . . ?
C8 N31 C30 N29 175.6(3) . . . . ?
C8 N31 C30 C32 -1.1(5) . . . . ?
C8 N9 C10 N11 -178.3(3) . . . . ?
C8 N9 C10 C32 -0.3(5) . . . . ?
C8 C5 C6 C7 178.2(3) . . . . ?
C8 C5 C4 C3 -176.5(4) . . . . ?
C5 C6 C7 N2 -1.7(6) . . . . ?
C5 C4 C3 N2 -2.0(6) . . . . ?
C30 N29 C22 N21 -1.4(6) . . . . ?
C30 N29 C22 C23 177.1(3) . . . . ?
C30 N31 C8 N9 0.5(6) . . . . ?
C30 N31 C8 C5 -177.0(3) . . . . ?
C20 N19 C12 N11 1.4(6) . . . . ?
C20 N19 C12 C13 179.1(3) . . . . ?
C20 N21 C22 N29 0.4(6) . . . . ?
C20 N21 C22 C23 -178.1(3) . . . . ?
C6 C5 C4 C3 2.3(6) . . . . ?
C22 N29 C30 N31 -175.1(3) . . . . ?
C22 N29 C30 C32 1.6(5) . . . . ?
C22 N21 C20 N19 177.9(3) . . . . ?
C22 N21 C20 C32 0.4(5) . . . . ?
C22 C23 C28 C27 -177.4(4) . . . . ?
C22 C23 C24 C25 175.8(4) . . . . ?
C23 C28 C27 N26 1.5(6) . . . . ?
C23 C24 C25 N26 2.0(8) . . . . ?
C12 N11 C10 N9 177.0(3) . . . . ?
C12 N11 C10 C32 -1.1(5) . . . . ?
C12 N19 C20 N21 -176.5(3) . . . . ?
C12 N19 C20 C32 0.9(5) . . . . ?
C12 C13 C14 C15 177.9(4) . . . . ?
C28 C23 C24 C25 -2.8(7) . . . . ?
C18 C13 C14 C15 -0.5(6) . . . . ?
C13 C18 C17 N16 -0.5(6) . . . . ?
C13 C14 C15 N16 -0.8(6) . . . . ?
C7 N2 C3 C4 -0.2(6) . . . . ?
C17 N16 C15 C14 1.4(6) . . . . ?
C17 C18 C13 C12 -177.3(4) . . . . ?
C17 C18 C13 C14 1.1(6) . . . . ?
C24 C23 C28 C27 1.2(6) . . . . ?
C4 C5 C6 C7 -0.5(6) . . . . ?
C27 N26 C25 C24 0.7(7) . . . . ?
C3 N2 C7 C6 2.0(6) . . . . ?
C15 N16 C17 C18 -0.8(6) . . . . ?
C25 N26 C27 C28 -2.4(6) . . . . ?
