#------------------------------------------------------------------------------
#$Date: 2023-07-10 11:41:43 +0300 (Mon, 10 Jul 2023) $
#$Revision: 285112 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/74/8107446.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_8107446
loop_
_publ_author_name
'Gao, Peng-Fu'
'Li, Ting'
'Fu, Hong-Ru'
_publ_section_title
;
 Crystal structure of bis(\m2-1-pyrenecarboxylato-\k3
 O,O′:O′)-bis(1-pyrenecarboxylato-κ2
 O,O′)-(benzimidazole-κ1 N)dicadmium(II), C82H48Cd2N4O8
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              377
_journal_page_last               379
_journal_paper_doi               10.1515/ncrs-2022-0557
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'C82 H48 Cd2 N4 O8'
_chemical_formula_sum            'C82 H48 Cd2 N4 O8'
_chemical_formula_weight         1442.04
_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
_cell_angle_alpha                98.967(3)
_cell_angle_beta                 99.207(3)
_cell_angle_gamma                95.921(3)
_cell_formula_units_Z            1
_cell_length_a                   7.6031(3)
_cell_length_b                   10.6963(3)
_cell_length_c                   19.0717(7)
_cell_measurement_reflns_used    5385
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2620
_cell_measurement_theta_min      3.7310
_cell_volume                     1499.21(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.800
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -39.00 -11.00   1.00    8.00    --  -12.53  77.00   0.00   28
  2  ω     -4.00  23.00   1.00    8.00    --  -12.53 -99.00 120.00   27
  3  ω     18.00  53.00   1.00    8.00    --  -12.53  77.00   0.00   35
  4  ω    -80.00  14.00   1.00    8.00    --  -12.53 -77.00-120.00   94
  5  ω    -54.00  25.00   1.00    8.00    --   13.55 -57.00 120.00   79
  6  ω     -3.00  25.00   1.00    8.00    --   13.55  57.00 150.00   28
  7  ω     35.00  86.00   1.00    8.00    --   13.55 178.00 120.00   51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0030935000
_diffrn_orient_matrix_UB_12      0.0141229000
_diffrn_orient_matrix_UB_13      -0.0352669000
_diffrn_orient_matrix_UB_21      -0.0845078000
_diffrn_orient_matrix_UB_22      0.0219888000
_diffrn_orient_matrix_UB_23      0.0012671000
_diffrn_orient_matrix_UB_31      0.0440183000
_diffrn_orient_matrix_UB_32      0.0624743000
_diffrn_orient_matrix_UB_33      0.0148090000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.800
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10761
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.800
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.045
_diffrn_reflns_theta_min         3.280
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5819
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0396
_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)+(0.0348P)²+0.1544P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0802
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4859
_reflns_number_total             7270
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0557_suppl.cif
_cod_data_source_block           1
_cod_database_code               8107446
_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   0.873
_shelx_estimated_absorpt_t_min   0.873
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.66
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C21(H21), C11(H11), C20(H20), C10(H10), C31(H31), C27(H27), C41(H41),
 C13(H13), C1(H1), C30(H30), C6(H6), C28(H28), C35(H35), C33(H33), C14(H14),
 C37(H37), C18(H18), C16(H16), C34(H34), C17(H17), C5(H5), C3(H3), C4(H4)
;
_olex2_date_sample_data_collection 2018-10-21
_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 1.672
_oxdiff_exptl_absorpt_empirical_full_min 0.704
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
C1 C 0.9806(5) 0.2620(3) 0.4537(2) 0.0450(9) Uani 1 1 d . . . . .
H1 H 0.9549 0.2091 0.4088 0.054 Uiso 1 1 calc R U . . .
C2 C 1.1271(5) 0.4003(3) 0.5457(2) 0.0441(9) Uani 1 1 d . . . . .
C3 C 1.2468(6) 0.4885(3) 0.5955(3) 0.0624(12) Uani 1 1 d . . . . .
H3 H 1.3602 0.5158 0.5868 0.075 Uiso 1 1 calc R U . . .
C4 C 1.1923(6) 0.5343(3) 0.6580(3) 0.0676(13) Uani 1 1 d . . . . .
H4 H 1.2710 0.5939 0.6927 0.081 Uiso 1 1 calc R U . . .
C5 C 1.0219(7) 0.4950(3) 0.6720(2) 0.0620(12) Uani 1 1 d . . . . .
H5 H 0.9901 0.5290 0.7154 0.074 Uiso 1 1 calc R U . . .
C6 C 0.9004(5) 0.4064(3) 0.62235(19) 0.0464(9) Uani 1 1 d . . . . .
H6 H 0.7870 0.3794 0.6312 0.056 Uiso 1 1 calc R U . . .
C7 C 0.9559(5) 0.3599(3) 0.55873(18) 0.0359(8) Uani 1 1 d . . . . .
C8 C 0.3641(4) 0.1385(3) 0.57365(16) 0.0321(7) Uani 1 1 d . . . . .
C9 C 0.2368(4) 0.1419(2) 0.62628(15) 0.0273(7) Uani 1 1 d . . . . .
C10 C 0.0764(4) 0.0624(3) 0.60444(17) 0.0349(8) Uani 1 1 d . . . . .
H10 H 0.0566 0.0079 0.5601 0.042 Uiso 1 1 calc R U . . .
C11 C -0.0560(5) 0.0610(3) 0.64624(18) 0.0382(8) Uani 1 1 d . . . . .
H11 H -0.1616 0.0046 0.6304 0.046 Uiso 1 1 calc R U . . .
C12 C -0.0320(4) 0.1433(3) 0.71162(17) 0.0342(8) Uani 1 1 d . . . . .
C13 C -0.1710(5) 0.1514(3) 0.7550(2) 0.0465(9) Uani 1 1 d . . . . .
H13 H -0.2765 0.0944 0.7411 0.056 Uiso 1 1 calc R U . . .
C14 C -0.1512(5) 0.2387(4) 0.8146(2) 0.0513(10) Uani 1 1 d . . . . .
H14 H -0.2450 0.2425 0.8404 0.062 Uiso 1 1 calc R U . . .
C15 C 0.0075(5) 0.3260(3) 0.83992(18) 0.0413(9) Uani 1 1 d . . . . .
C16 C 0.0278(6) 0.4232(4) 0.90005(19) 0.0562(11) Uani 1 1 d . . . . .
H16 H -0.0666 0.4316 0.9253 0.067 Uiso 1 1 calc R U . . .
C17 C 0.1816(7) 0.5054(4) 0.9224(2) 0.0620(12) Uani 1 1 d . . . . .
H17 H 0.1899 0.5700 0.9620 0.074 Uiso 1 1 calc R U . . .
C18 C 0.3265(6) 0.4951(3) 0.88734(19) 0.0544(11) Uani 1 1 d . . . . .
H18 H 0.4329 0.5501 0.9045 0.065 Uiso 1 1 calc R U . . .
C19 C 0.3123(5) 0.4012(3) 0.82584(17) 0.0384(8) Uani 1 1 d . . . . .
C20 C 0.4553(5) 0.3907(3) 0.78562(18) 0.0446(9) Uani 1 1 d . . . . .
H20 H 0.5646 0.4423 0.8028 0.053 Uiso 1 1 calc R U . . .
C21 C 0.4341(4) 0.3074(3) 0.72325(17) 0.0378(8) Uani 1 1 d . . . . .
H21 H 0.5294 0.3042 0.6982 0.045 Uiso 1 1 calc R U . . .
C22 C 0.2713(4) 0.2241(2) 0.69412(15) 0.0277(7) Uani 1 1 d . . . . .
C23 C 0.1310(4) 0.2261(3) 0.73583(16) 0.0285(7) Uani 1 1 d . . . . .
C24 C 0.1531(4) 0.3169(3) 0.80110(16) 0.0332(8) Uani 1 1 d . . . . .
C25 C 0.4580(4) 0.1882(3) 0.34533(17) 0.0343(8) Uani 1 1 d . . . . .
C26 C 0.4049(4) 0.2039(3) 0.26815(17) 0.0350(8) Uani 1 1 d . . . . .
C27 C 0.2521(5) 0.2600(3) 0.25092(19) 0.0427(9) Uani 1 1 d . . . . .
H27 H 0.1881 0.2855 0.2871 0.051 Uiso 1 1 calc R U . . .
C28 C 0.1907(5) 0.2796(3) 0.18211(18) 0.0453(9) Uani 1 1 d . . . . .
H28 H 0.0845 0.3147 0.1723 0.054 Uiso 1 1 calc R U . . .
C29 C 0.2872(5) 0.2471(3) 0.12691(17) 0.0378(8) Uani 1 1 d . . . . .
C30 C 0.2300(5) 0.2679(3) 0.05472(18) 0.0436(8) Uani 1 1 d . . . . .
H30 H 0.1237 0.3024 0.0439 0.052 Uiso 1 1 calc R U . . .
C31 C 0.3249(5) 0.2392(3) 0.00278(19) 0.0462(9) Uani 1 1 d . . . . .
H31 H 0.2823 0.2525 -0.0436 0.055 Uiso 1 1 calc R U . . .
C32 C 0.4914(5) 0.1882(3) 0.01710(18) 0.0403(8) Uani 1 1 d . . . . .
C33 C 0.5965(5) 0.1614(3) -0.03568(19) 0.0496(10) Uani 1 1 d . . . . .
H33 H 0.5576 0.1760 -0.0821 0.059 Uiso 1 1 calc R U . . .
C34 C 0.7555(6) 0.1139(3) -0.0202(2) 0.0526(10) Uani 1 1 d . . . . .
H34 H 0.8248 0.0986 -0.0559 0.063 Uiso 1 1 calc R U . . .
C35 C 0.8144(5) 0.0886(3) 0.0478(2) 0.0496(10) Uani 1 1 d . . . . .
H35 H 0.9222 0.0553 0.0574 0.060 Uiso 1 1 calc R U . . .
C36 C 0.7134(5) 0.1126(3) 0.10236(18) 0.0391(8) Uani 1 1 d . . . . .
C37 C 0.7668(5) 0.0855(3) 0.17300(19) 0.0474(9) Uani 1 1 d . . . . .
H37 H 0.8720 0.0492 0.1830 0.057 Uiso 1 1 calc R U . . .
C38 C 0.5080(4) 0.1674(3) 0.21395(17) 0.0324(7) Uani 1 1 d . . . . .
C39 C 0.4486(4) 0.1930(3) 0.14342(17) 0.0328(7) Uani 1 1 d . . . . .
C40 C 0.5517(4) 0.1645(3) 0.08778(17) 0.0343(8) Uani 1 1 d . . . . .
C41 C 0.6707(5) 0.1103(3) 0.22573(19) 0.0439(9) Uani 1 1 d . . . . .
H41 H 0.7105 0.0902 0.2708 0.053 Uiso 1 1 calc R U . . .
Cd1 Cd 0.59809(3) 0.15430(2) 0.47960(2) 0.03199(9) Uani 1 1 d . . . . .
N1 N 0.8662(4) 0.2712(2) 0.49913(14) 0.0349(6) Uani 1 1 d . . . . .
N2 N 1.1348(4) 0.3355(3) 0.47880(17) 0.0497(8) Uani 1 1 d . . . . .
H2 H 1.2248 0.3417 0.4568 0.060 Uiso 1 1 calc R U . . .
O1 O 0.4933(3) 0.2245(2) 0.58049(12) 0.0468(6) Uani 1 1 d . . . . .
O2 O 0.3326(3) 0.05030(17) 0.51858(11) 0.0361(5) Uani 1 1 d . . . . .
O3 O 0.4099(3) 0.2606(2) 0.39474(12) 0.0445(6) Uani 1 1 d . . . . .
O4 O 0.5489(4) 0.1011(2) 0.35931(13) 0.0526(6) Uani 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
O2 Cd1 O2 77.78(8) 2_656 .
O2 Cd1 O3 135.82(8) 2_656 .
O2 Cd1 C25 112.18(8) 2_656 .
O2 Cd1 C25 101.97(8) . .
O2 Cd1 C8 27.69(8) . .
O2 Cd1 C8 93.88(8) 2_656 .
O4 Cd1 O2 86.31(8) . 2_656
O4 Cd1 O2 105.79(8) . .
O4 Cd1 O3 54.67(8) . .
O4 Cd1 O1 148.70(10) . .
O4 Cd1 C25 27.30(8) . .
O4 Cd1 C8 129.81(10) . .
O3 Cd1 O2 92.54(7) . .
O3 Cd1 C25 27.47(7) . .
O3 Cd1 C8 96.58(8) . .
O1 Cd1 O2 109.36(8) . 2_656
O1 Cd1 O2 54.59(7) . .
O1 Cd1 O3 98.62(8) . .
O1 Cd1 C25 125.13(9) . .
O1 Cd1 C8 26.90(8) . .
N1 Cd1 O2 153.66(8) . .
N1 Cd1 O2 103.29(8) . 2_656
N1 Cd1 O4 100.54(9) . .
N1 Cd1 O3 103.57(8) . .
N1 Cd1 O1 101.79(9) . .
N1 Cd1 C25 101.84(9) . .
N1 Cd1 C8 127.80(10) . .
C25 Cd1 C8 116.55(10) . .
Cd1 O2 Cd1 102.22(7) 2_656 .
C8 O2 Cd1 87.36(17) . .
C8 O2 Cd1 123.93(19) . 2_656
C25 O4 Cd1 97.69(19) . .
C25 O3 Cd1 86.56(19) . .
C8 O1 Cd1 98.57(17) . .
C7 N1 Cd1 130.8(2) . .
C1 N1 Cd1 124.0(2) . .
C1 N1 C7 105.1(3) . .
C1 N2 H2 125.9 . .
C1 N2 C2 108.3(3) . .
C2 N2 H2 125.9 . .
O4 C25 Cd1 55.01(17) . .
O4 C25 C26 119.2(3) . .
O3 C25 Cd1 65.97(18) . .
O3 C25 O4 120.6(3) . .
O3 C25 C26 120.1(3) . .
C26 C25 Cd1 172.1(2) . .
O2 C8 Cd1 64.95(14) . .
O2 C8 C9 118.8(3) . .
O1 C8 Cd1 54.54(13) . .
O1 C8 O2 119.5(2) . .
O1 C8 C9 121.5(3) . .
C9 C8 Cd1 175.20(19) . .
C38 C39 C40 120.2(3) . .
C29 C39 C38 121.1(3) . .
C29 C39 C40 118.7(3) . .
C39 C38 C41 117.5(3) . .
C26 C38 C39 117.7(3) . .
C26 C38 C41 124.7(3) . .
C23 C12 C13 118.4(3) . .
C11 C12 C23 119.3(3) . .
C11 C12 C13 122.2(3) . .
C21 C22 C23 117.4(2) . .
C9 C22 C23 117.6(3) . .
C9 C22 C21 124.9(2) . .
C12 C23 C22 120.7(3) . .
C12 C23 C24 119.8(2) . .
C22 C23 C24 119.4(3) . .
C38 C26 C25 122.9(3) . .
C27 C26 C25 117.3(3) . .
C27 C26 C38 119.7(3) . .
C22 C21 H21 118.7 . .
C20 C21 C22 122.6(3) . .
C20 C21 H21 118.7 . .
C36 C40 C39 120.4(3) . .
C36 C40 C32 119.3(3) . .
C32 C40 C39 120.3(3) . .
C22 C9 C8 123.6(3) . .
C10 C9 C8 116.4(3) . .
C10 C9 C22 120.0(2) . .
N1 C7 C2 108.2(3) . .
C6 C7 N1 130.2(3) . .
C6 C7 C2 121.6(3) . .
C23 C24 C15 119.5(3) . .
C19 C24 C23 121.0(2) . .
C19 C24 C15 119.4(3) . .
C39 C29 C30 119.1(3) . .
C28 C29 C39 118.5(3) . .
C28 C29 C30 122.3(3) . .
C12 C11 H11 119.9 . .
C10 C11 C12 120.1(3) . .
C10 C11 H11 119.9 . .
C21 C20 H20 119.5 . .
C21 C20 C19 121.1(3) . .
C19 C20 H20 119.5 . .
C24 C19 C20 118.2(3) . .
C24 C19 C18 120.0(3) . .
C18 C19 C20 121.8(3) . .
C40 C36 C37 118.0(3) . .
C35 C36 C40 119.4(3) . .
C35 C36 C37 122.6(3) . .
C9 C10 C11 122.1(3) . .
C9 C10 H10 118.9 . .
C11 C10 H10 118.9 . .
C32 C31 H31 119.4 . .
C30 C31 H31 119.4 . .
C30 C31 C32 121.2(3) . .
C26 C27 H27 118.8 . .
C28 C27 C26 122.4(3) . .
C28 C27 H27 118.8 . .
C40 C32 C31 118.7(3) . .
C33 C32 C40 118.9(3) . .
C33 C32 C31 122.4(3) . .
C38 C41 H41 119.3 . .
C37 C41 C38 121.4(3) . .
C37 C41 H41 119.3 . .
C12 C13 H13 119.4 . .
C14 C13 C12 121.3(3) . .
C14 C13 H13 119.4 . .
N1 C1 H1 123.5 . .
N2 C1 N1 113.0(3) . .
N2 C1 H1 123.5 . .
C29 C30 H30 119.0 . .
C31 C30 C29 121.9(3) . .
C31 C30 H30 119.0 . .
C7 C6 H6 121.7 . .
C5 C6 C7 116.6(4) . .
C5 C6 H6 121.7 . .
N2 C2 C7 105.5(3) . .
N2 C2 C3 133.2(3) . .
C3 C2 C7 121.3(4) . .
C29 C28 H28 119.8 . .
C27 C28 C29 120.4(3) . .
C27 C28 H28 119.8 . .
C36 C35 H35 119.7 . .
C34 C35 C36 120.5(4) . .
C34 C35 H35 119.7 . .
C14 C15 C24 118.5(3) . .
C16 C15 C24 118.1(3) . .
C16 C15 C14 123.4(3) . .
C32 C33 H33 119.5 . .
C34 C33 C32 121.0(4) . .
C34 C33 H33 119.5 . .
C13 C14 C15 122.3(3) . .
C13 C14 H14 118.9 . .
C15 C14 H14 118.9 . .
C36 C37 H37 118.8 . .
C41 C37 C36 122.5(3) . .
C41 C37 H37 118.8 . .
C19 C18 H18 120.2 . .
C17 C18 C19 119.7(4) . .
C17 C18 H18 120.2 . .
C15 C16 H16 119.2 . .
C17 C16 C15 121.6(3) . .
C17 C16 H16 119.2 . .
C35 C34 H34 119.7 . .
C33 C34 C35 120.7(3) . .
C33 C34 H34 119.7 . .
C18 C17 H17 119.4 . .
C16 C17 C18 121.1(3) . .
C16 C17 H17 119.4 . .
C6 C5 H5 119.5 . .
C6 C5 C4 121.0(4) . .
C4 C5 H5 119.5 . .
C2 C3 H3 121.4 . .
C4 C3 C2 117.1(4) . .
C4 C3 H3 121.4 . .
C5 C4 H4 118.8 . .
C3 C4 C5 122.4(4) . .
C3 C4 H4 118.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.478(2) .
Cd1 O2 2.3074(19) 2_656
Cd1 O4 2.236(2) .
Cd1 O3 2.475(2) .
Cd1 O1 2.2502(19) .
Cd1 N1 2.223(3) .
Cd1 C25 2.705(3) .
Cd1 C8 2.732(3) .
O2 Cd1 2.3074(19) 2_656
O2 C8 1.271(3) .
O4 C25 1.252(4) .
O3 C25 1.250(3) .
O1 C8 1.250(4) .
N1 C7 1.393(4) .
N1 C1 1.322(4) .
N2 H2 0.8600 .
N2 C1 1.317(4) .
N2 C2 1.366(4) .
C25 C26 1.503(4) .
C8 C9 1.501(4) .
C39 C38 1.426(4) .
C39 C40 1.431(4) .
C39 C29 1.421(5) .
C38 C26 1.425(4) .
C38 C41 1.437(4) .
C12 C23 1.413(4) .
C12 C11 1.384(4) .
C12 C13 1.445(4) .
C22 C23 1.429(4) .
C22 C21 1.426(4) .
C22 C9 1.416(4) .
C23 C24 1.430(4) .
C26 C27 1.379(5) .
C21 H21 0.9300 .
C21 C20 1.347(4) .
C40 C36 1.406(5) .
C40 C32 1.423(5) .
C9 C10 1.377(4) .
C7 C6 1.385(4) .
C7 C2 1.401(4) .
C24 C19 1.400(4) .
C24 C15 1.431(4) .
C29 C30 1.435(4) .
C29 C28 1.397(4) .
C11 H11 0.9300 .
C11 C10 1.381(4) .
C20 H20 0.9300 .
C20 C19 1.431(4) .
C19 C18 1.402(4) .
C36 C35 1.397(4) .
C36 C37 1.427(5) .
C10 H10 0.9300 .
C31 H31 0.9300 .
C31 C32 1.433(5) .
C31 C30 1.332(4) .
C27 H27 0.9300 .
C27 C28 1.376(5) .
C32 C33 1.396(4) .
C41 H41 0.9300 .
C41 C37 1.344(4) .
C13 H13 0.9300 .
C13 C14 1.330(5) .
C1 H1 0.9300 .
C30 H30 0.9300 .
C6 H6 0.9300 .
C6 C5 1.382(5) .
C2 C3 1.374(5) .
C28 H28 0.9300 .
C35 H35 0.9300 .
C35 C34 1.380(5) .
C15 C14 1.415(5) .
C15 C16 1.400(5) .
C33 H33 0.9300 .
C33 C34 1.366(5) .
C14 H14 0.9300 .
C37 H37 0.9300 .
C18 H18 0.9300 .
C18 C17 1.382(5) .
C16 H16 0.9300 .
C16 C17 1.354(5) .
C34 H34 0.9300 .
C17 H17 0.9300 .
C5 H5 0.9300 .
C5 C4 1.400(6) .
C3 H3 0.9300 .
C3 C4 1.362(6) .
C4 H4 0.9300 .
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
Cd1 O2 C8 Cd1 102.96(17) 2_656 . . .
Cd1 O2 C8 O1 103.9(3) 2_656 . . .
Cd1 O2 C8 O1 1.0(3) . . . .
Cd1 O2 C8 C9 -80.3(3) 2_656 . . .
Cd1 O2 C8 C9 176.7(2) . . . .
Cd1 O4 C25 O3 -7.2(3) . . . .
Cd1 O4 C25 C26 173.6(2) . . . .
Cd1 O3 C25 O4 6.4(3) . . . .
Cd1 O3 C25 C26 -174.4(3) . . . .
Cd1 O1 C8 O2 -1.1(3) . . . .
Cd1 O1 C8 C9 -176.7(2) . . . .
Cd1 N1 C7 C6 -3.7(5) . . . .
Cd1 N1 C7 C2 175.9(2) . . . .
Cd1 N1 C1 N2 -176.3(2) . . . .
O2 C8 C9 C22 170.8(3) . . . .
O2 C8 C9 C10 -11.5(4) . . . .
O4 C25 C26 C38 -28.0(4) . . . .
O4 C25 C26 C27 154.1(3) . . . .
O3 C25 C26 C38 152.8(3) . . . .
O3 C25 C26 C27 -25.1(4) . . . .
O1 C8 C9 C22 -13.6(5) . . . .
O1 C8 C9 C10 164.1(3) . . . .
N1 C7 C6 C5 179.9(3) . . . .
N1 C7 C2 N2 0.3(3) . . . .
N1 C7 C2 C3 179.9(3) . . . .
N2 C2 C3 C4 179.9(3) . . . .
C25 C26 C27 C28 179.8(3) . . . .
C8 C9 C10 C11 -176.7(3) . . . .
C39 C38 C26 C25 -176.9(3) . . . .
C39 C38 C26 C27 1.0(4) . . . .
C39 C38 C41 C37 2.0(5) . . . .
C39 C40 C36 C35 -178.3(3) . . . .
C39 C40 C36 C37 2.2(5) . . . .
C39 C40 C32 C31 -0.9(4) . . . .
C39 C40 C32 C33 178.9(3) . . . .
C39 C29 C30 C31 -0.7(5) . . . .
C39 C29 C28 C27 0.3(5) . . . .
C38 C39 C40 C36 -0.8(4) . . . .
C38 C39 C40 C32 179.1(3) . . . .
C38 C39 C29 C30 -178.3(3) . . . .
C38 C39 C29 C28 2.5(5) . . . .
C38 C26 C27 C28 1.8(5) . . . .
C38 C41 C37 C36 -0.6(5) . . . .
C12 C23 C24 C19 -179.2(3) . . . .
C12 C23 C24 C15 -2.2(4) . . . .
C12 C11 C10 C9 1.6(5) . . . .
C12 C13 C14 C15 -1.7(5) . . . .
C22 C23 C24 C19 -1.9(4) . . . .
C22 C23 C24 C15 175.1(3) . . . .
C22 C21 C20 C19 -0.9(5) . . . .
C22 C9 C10 C11 1.1(5) . . . .
C23 C12 C11 C10 -1.6(5) . . . .
C23 C12 C13 C14 3.4(5) . . . .
C23 C22 C21 C20 -3.5(5) . . . .
C23 C22 C9 C8 174.0(3) . . . .
C23 C22 C9 C10 -3.6(4) . . . .
C23 C24 C19 C20 -2.5(5) . . . .
C23 C24 C19 C18 175.7(3) . . . .
C23 C24 C15 C14 3.8(5) . . . .
C23 C24 C15 C16 -174.5(3) . . . .
C26 C38 C41 C37 -175.9(3) . . . .
C26 C27 C28 C29 -2.5(5) . . . .
C21 C22 C23 C12 -177.9(3) . . . .
C21 C22 C23 C24 4.8(4) . . . .
C21 C22 C9 C8 -4.3(5) . . . .
C21 C22 C9 C10 178.0(3) . . . .
C21 C20 C19 C24 4.0(5) . . . .
C21 C20 C19 C18 -174.2(3) . . . .
C40 C39 C38 C26 176.8(3) . . . .
C40 C39 C38 C41 -1.3(4) . . . .
C40 C39 C29 C30 1.8(4) . . . .
C40 C39 C29 C28 -177.4(3) . . . .
C40 C36 C35 C34 -0.8(5) . . . .
C40 C36 C37 C41 -1.5(5) . . . .
C40 C32 C33 C34 -0.4(5) . . . .
C9 C22 C23 C12 3.6(4) . . . .
C9 C22 C23 C24 -173.6(3) . . . .
C9 C22 C21 C20 174.9(3) . . . .
C7 N1 C1 N2 0.4(4) . . . .
C7 C6 C5 C4 -0.2(5) . . . .
C7 C2 C3 C4 0.4(5) . . . .
C24 C19 C18 C17 -1.3(5) . . . .
C24 C15 C14 C13 -1.9(5) . . . .
C24 C15 C16 C17 -1.4(5) . . . .
C29 C39 C38 C26 -3.1(4) . . . .
C29 C39 C38 C41 178.8(3) . . . .
C29 C39 C40 C36 179.1(3) . . . .
C29 C39 C40 C32 -1.0(4) . . . .
C11 C12 C23 C22 -1.0(4) . . . .
C11 C12 C23 C24 176.2(3) . . . .
C11 C12 C13 C14 -174.1(3) . . . .
C20 C19 C18 C17 176.9(3) . . . .
C19 C24 C15 C14 -179.1(3) . . . .
C19 C24 C15 C16 2.6(5) . . . .
C19 C18 C17 C16 2.5(6) . . . .
C36 C40 C32 C31 179.0(3) . . . .
C36 C40 C32 C33 -1.2(4) . . . .
C36 C35 C34 C33 -0.8(5) . . . .
C31 C32 C33 C34 179.3(3) . . . .
C32 C40 C36 C35 1.8(5) . . . .
C32 C40 C36 C37 -177.7(3) . . . .
C32 C31 C30 C29 -1.2(5) . . . .
C32 C33 C34 C35 1.5(5) . . . .
C41 C38 C26 C25 1.1(5) . . . .
C41 C38 C26 C27 178.9(3) . . . .
C13 C12 C23 C22 -178.6(3) . . . .
C13 C12 C23 C24 -1.4(4) . . . .
C13 C12 C11 C10 175.9(3) . . . .
C1 N1 C7 C6 179.9(3) . . . .
C1 N1 C7 C2 -0.4(3) . . . .
C1 N2 C2 C7 -0.1(3) . . . .
C1 N2 C2 C3 -179.6(4) . . . .
C30 C29 C28 C27 -178.9(3) . . . .
C30 C31 C32 C40 2.0(5) . . . .
C30 C31 C32 C33 -177.8(3) . . . .
C6 C7 C2 N2 180.0(3) . . . .
C6 C7 C2 C3 -0.4(5) . . . .
C6 C5 C4 C3 0.2(6) . . . .
C2 N2 C1 N1 -0.2(4) . . . .
C2 C7 C6 C5 0.3(5) . . . .
C2 C3 C4 C5 -0.3(6) . . . .
C28 C29 C30 C31 178.5(3) . . . .
C35 C36 C37 C41 179.0(3) . . . .
C15 C24 C19 C20 -179.5(3) . . . .
C15 C24 C19 C18 -1.3(5) . . . .
C15 C16 C17 C18 -1.2(6) . . . .
C14 C15 C16 C17 -179.6(4) . . . .
C37 C36 C35 C34 178.6(3) . . . .
C16 C15 C14 C13 176.3(3) . . . .
