#------------------------------------------------------------------------------
#$Date: 2017-09-12 05:38:33 +0300 (Tue, 12 Sep 2017) $
#$Revision: 200510 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/91/7229103.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_7229103
loop_
_publ_author_name
'Li, Ke'
'Blatov, Vladislav A.'
'Fan, Tao'
'Zheng, Tian-Rui'
'Zhang, Ya-Qian'
'Li, Bao-Long'
'Wu, Bing'
_publ_section_title
;
 A series of Cd(II) coordination polymers based on flexible bis(triazole)
 and multicarboxylate ligands: topological diversity, entanglement and
 properties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01176H
_journal_year                    2017
_chemical_formula_moiety         '2(C22 H18 Cd2 N6 O10), C12 H20 Cd N6 O4'
_chemical_formula_sum            'C56 H56 Cd5 N18 O24'
_chemical_formula_weight         1927.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2017-07-24
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2017-08-08 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.597(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.418(7)
_cell_length_b                   15.686(4)
_cell_length_c                   21.471(6)
_cell_measurement_reflns_used    14105
_cell_measurement_temperature    293.1500
_cell_measurement_theta_max      27.5243
_cell_measurement_theta_min      3.0435
_cell_volume                     7478(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
scan:
    Number of images: 360
               Slice: -110.0000 - 70.0000
         Image width: 0.5000
            Exp time: 1.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 35.0615
              2theta: -20.0895
;
_diffrn_measurement_device
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Rigaku Saturn 724'
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0059
_diffrn_orient_matrix_UB_12      0.0254
_diffrn_orient_matrix_UB_13      0.0367
_diffrn_orient_matrix_UB_21      -0.0340
_diffrn_orient_matrix_UB_22      -0.0416
_diffrn_orient_matrix_UB_23      0.0343
_diffrn_orient_matrix_UB_31      0.0417
_diffrn_orient_matrix_UB_32      -0.0115
_diffrn_orient_matrix_UB_33      0.0275
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0780
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14392
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.100
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           40.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    1.482
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_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    1.712
_exptl_crystal_description       block
_exptl_crystal_F_000             3800
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_platon_squeeze_details
'(replace by semicolon in column 1 when used as .sqf)'
_refine_diff_density_max         2.220
_refine_diff_density_min         -1.290
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         6517
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0697
_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)+(0.0758P)²+82.1581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1732
_refine_ls_wR_factor_ref         0.1842
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5472
_reflns_number_total             6517
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce01176h2.cif
_cod_data_source_block           1cdbtrbbtec_sq
_cod_database_code               7229103
_shelx_shelxl_version_number     2017/1
_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   0.589
_shelx_estimated_absorpt_t_min   0.470
_diffrn_number_total             8763
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H7A,H7B} of C7, {H10A,H10B} of O10, {H8A,H8B} of C8,
  {H16A,H16B} of C16
 At 1.5 times of:
  {H9A,H9B} of O9, {H12A,H12B} of O12, {H11A,H11B} of C29
2. Restrained distances
 H9A-O9
 0.9 with sigma of 0.02
 H9B-O9
 0.9 with sigma of 0.02
 H9A-H9B
 1.4 with sigma of 0.02
 H10A-O10
 0.9 with sigma of 0.02
 H10B-O10
 0.9 with sigma of 0.02
 H10A-H10B
 1.4 with sigma of 0.02
 H10A-Cd2
 2.6 with sigma of 0.02
 H10B-Cd2
 2.6 with sigma of 0.02
 H11A-O11
 0.9 with sigma of 0.02
 H11B-O11
 0.9 with sigma of 0.02
 H11A-H11B
 1.4 with sigma of 0.02
 H11A-Cd3
 2.6 with sigma of 0.02
 H11B-Cd3
 2.6 with sigma of 0.02
 H12A-O12
 0.9 with sigma of 0.02
 H12B-O12
 0.9 with sigma of 0.02
 C24-C28
 1.5 with sigma of 0.02
 H9B-H15_$6
 2.2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(C2) = Uanis(C3) = Uanis(C4) = Uanis(C5) = Uanis(C6)
Uanis(C13) = Uanis(C14) = Uanis(C15) = Uanis(C16)
4.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C16(H16A,H16B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C17(H17), C18(H18), C21(H21), C26(H26), C27(H27)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Cd1 Cd 0.83511(3) 0.30802(5) 0.78274(3) 0.0341(2) Uani 1 1 d . . .
Cd2 Cd 0.67607(3) 0.21538(4) 0.68872(3) 0.02492(19) Uani 1 1 d D . .
Cd3 Cd 0.500000 0.000000 0.500000 0.0442(3) Uani 1 2 d DS T P
O1 O 0.7521(3) 0.2906(4) 0.6705(3) 0.0325(15) Uani 1 1 d . . .
O2 O 0.8417(3) 0.2421(4) 0.6844(3) 0.0383(16) Uani 1 1 d . . .
O3 O 0.7073(3) 0.1275(4) 0.6207(3) 0.0329(14) Uani 1 1 d . . .
O4 O 0.6480(4) 0.0886(6) 0.5144(4) 0.069(3) Uani 1 1 d . . .
O5 O 0.5972(4) 0.2113(4) 0.7375(4) 0.052(2) Uani 1 1 d . . .
O6 O 0.6175(3) 0.0971(4) 0.6918(3) 0.0337(15) Uani 1 1 d . . .
O7 O 0.6487(3) -0.0527(5) 0.7869(5) 0.060(2) Uani 1 1 d . . .
O8 O 0.5812(4) -0.1169(5) 0.6948(4) 0.054(2) Uani 1 1 d . . .
O9 O 0.8839(4) 0.3164(6) 0.9061(4) 0.065(2) Uani 1 1 d D . .
H9A H 0.9227(19) 0.334(6) 0.918(7) 0.098 Uiso 1 1 d DR . .
H9B H 0.891(4) 0.264(3) 0.926(6) 0.098 Uiso 1 1 d DR . .
O10 O 0.5983(4) 0.2687(6) 0.5924(4) 0.062(2) Uani 1 1 d D . .
H10A H 0.591(3) 0.317(3) 0.611(2) 0.074 Uiso 1 1 d DR . .
H10B H 0.5684(13) 0.235(4) 0.592(3) 0.074 Uiso 1 1 d DR . .
O11 O 0.4025(3) 0.0007(4) 0.4199(3) 0.0377(15) Uani 1 1 d D . .
O12 O 0.4831(4) -0.1029(8) 0.5671(6) 0.083(3) Uani 1 1 d D . .
H12A H 0.446(3) -0.110(11) 0.564(9) 0.125 Uiso 1 1 d DR . .
H12B H 0.509(6) -0.095(12) 0.611(3) 0.125 Uiso 1 1 d DR . .
N1 N 0.7539(4) 0.3753(5) 0.7921(4) 0.0351(18) Uani 1 1 d . . .
N2 N 0.6979(4) 0.3383(5) 0.7607(4) 0.0350(19) Uani 1 1 d . . .
N3 N 0.6863(4) 0.4555(5) 0.8081(4) 0.040(2) Uani 1 1 d . . .
N4 N 0.7475(3) 0.3551(5) 1.2203(4) 0.0288(16) Uani 1 1 d . . .
N5 N 0.6886(3) 0.3255(5) 1.1882(4) 0.0349(18) Uani 1 1 d . . .
N6 N 0.6959(4) 0.4515(5) 1.1473(4) 0.0349(18) Uani 1 1 d . . .
N7 N 0.4679(4) 0.0959(7) 0.5570(5) 0.058(3) Uani 1 1 d . . .
N8 N 0.4876(6) 0.1761(9) 0.5683(7) 0.083(4) Uani 1 1 d . . .
N9 N 0.4065(5) 0.1653(9) 0.5883(5) 0.072(3) Uani 1 1 d . . .
C1 C 0.6644(7) 0.5215(9) 0.9012(7) 0.0706(16) Uani 1 1 d . . .
C2 C 0.7045(7) 0.4735(9) 0.9508(6) 0.0706(16) Uani 1 1 d . . .
H2 H 0.729218 0.436883 0.939997 0.085 Uiso 1 1 calc R . .
C3 C 0.7104(7) 0.4767(9) 1.0182(6) 0.0706(16) Uani 1 1 d . . .
H3 H 0.740192 0.444575 1.051668 0.085 Uiso 1 1 calc R . .
C4 C 0.6742(7) 0.5247(9) 1.0354(6) 0.0706(16) Uani 1 1 d . . .
C5 C 0.6393(7) 0.5805(9) 0.9881(6) 0.0706(16) Uani 1 1 d . . .
H5 H 0.618245 0.621587 1.000488 0.085 Uiso 1 1 calc R . .
C6 C 0.6338(7) 0.5784(9) 0.9210(6) 0.0706(16) Uani 1 1 d . . .
H6 H 0.608486 0.617209 0.889264 0.085 Uiso 1 1 calc R . .
C7 C 0.6587(6) 0.5280(7) 0.8286(6) 0.051(3) Uani 1 1 d . . .
H7A H 0.616319 0.531130 0.797704 0.062 Uiso 1 1 calc R . .
H7B H 0.677601 0.580484 0.823830 0.062 Uiso 1 1 calc R . .
C8 C 0.6786(6) 0.5322(6) 1.1080(5) 0.051(3) Uani 1 1 d . . .
H8A H 0.708038 0.575621 1.132235 0.061 Uiso 1 1 calc R . .
H8B H 0.639961 0.550679 1.105972 0.061 Uiso 1 1 calc R . .
C9 C 0.7458(5) 0.4467(6) 0.8200(5) 0.043(3) Uani 1 1 d . . .
H9 H 0.776072 0.485314 0.844264 0.051 Uiso 1 1 calc R . .
C10 C 0.6587(5) 0.3879(6) 0.7709(5) 0.041(2) Uani 1 1 d . . .
H10 H 0.617576 0.377059 0.754419 0.049 Uiso 1 1 calc R . .
C11 C 0.6571(5) 0.3850(7) 1.1436(5) 0.045(3) Uani 1 1 d . . .
H11 H 0.616219 0.382473 1.114861 0.054 Uiso 1 1 calc R . .
C12 C 0.7501(4) 0.4291(6) 1.1948(5) 0.035(2) Uani 1 1 d . . .
H12 H 0.784735 0.461994 1.207606 0.041 Uiso 1 1 calc R . .
C13 C 0.3037(6) 0.2235(10) 0.5503(6) 0.075(2) Uani 1 1 d . . .
C14 C 0.2566(6) 0.2464(10) 0.5659(7) 0.075(2) Uani 1 1 d . . .
H14 H 0.261048 0.243588 0.611017 0.090 Uiso 1 1 calc R . .
C15 C 0.2944(6) 0.2280(10) 0.4820(6) 0.075(2) Uani 1 1 d . . .
H15 H 0.325517 0.212324 0.470017 0.090 Uiso 1 1 calc DR . .
C16 C 0.3589(6) 0.1855(11) 0.6085(6) 0.075(2) Uani 1 1 d . . .
H16A H 0.373811 0.225757 0.646151 0.090 Uiso 1 1 calc R . .
H16B H 0.347094 0.134047 0.624769 0.090 Uiso 1 1 calc R . .
C17 C 0.4206(7) 0.0888(13) 0.5687(7) 0.089(5) Uani 1 1 d . . .
H17 H 0.399031 0.038586 0.564503 0.107 Uiso 1 1 calc R . .
C18 C 0.4493(8) 0.2159(10) 0.5875(8) 0.084(5) Uani 1 1 d . . .
H18 H 0.452251 0.273353 0.599131 0.101 Uiso 1 1 calc R . .
C19 C 0.7663(4) 0.2510(5) 0.5705(4) 0.0267(19) Uani 1 1 d . . .
C20 C 0.7208(4) 0.1959(6) 0.5290(5) 0.032(2) Uani 1 1 d . . .
C21 C 0.7051(4) 0.1964(6) 0.4590(4) 0.029(2) Uani 1 1 d . . .
H21 H 0.674483 0.160450 0.430940 0.035 Uiso 1 1 calc R . .
C22 C 0.7875(4) 0.2602(6) 0.6470(5) 0.0285(19) Uani 1 1 d . . .
C23 C 0.6906(4) 0.1340(6) 0.5575(5) 0.034(2) Uani 1 1 d . . .
C24 C 0.5446(3) 0.0840(5) 0.7386(4) 0.0243(18) Uani 1 1 d D . .
C25 C 0.5465(3) -0.0039(5) 0.7416(4) 0.0246(18) Uani 1 1 d . . .
C26 C 0.500000 0.1265(8) 0.750000 0.025(3) Uani 1 2 d S T P
H26 H 0.499999 0.185787 0.749999 0.030 Uiso 1 2 calc RS T P
C27 C 0.500000 -0.0478(8) 0.750000 0.032(3) Uani 1 2 d S T P
H27 H 0.500000 -0.107128 0.749999 0.038 Uiso 1 2 calc RS T P
C28 C 0.5900(4) 0.1343(6) 0.7218(4) 0.0276(19) Uani 1 1 d D . .
C29 C 0.5964(4) -0.0608(6) 0.7404(5) 0.032(2) Uani 1 1 d . . .
H11A H 0.3848(11) -0.031(4) 0.442(2) 0.049 Uiso 1 1 d DR . .
H11B H 0.4057(13) -0.039(4) 0.390(2) 0.049 Uiso 1 1 d DR . .
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'
Cd Cd -0.8075 1.2024 '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'
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 C22 27.3(2) . .
O2 Cd1 O1 54.4(2) . .
O2 Cd1 C22 27.2(2) . .
O8 Cd1 O1 125.7(2) 4_656 .
O8 Cd1 O2 91.5(2) 4_656 .
O8 Cd1 O9 75.2(3) 4_656 .
O8 Cd1 N1 118.6(3) 4_656 .
O8 Cd1 N5 136.5(3) 4_656 7_657
O8 Cd1 C22 108.5(3) 4_656 .
O9 Cd1 O1 156.9(2) . .
O9 Cd1 O2 143.2(3) . .
O9 Cd1 C22 166.9(3) . .
N1 Cd1 O1 75.4(2) . .
N1 Cd1 O2 129.7(2) . .
N1 Cd1 O9 86.0(3) . .
N1 Cd1 C22 102.5(3) . .
N5 Cd1 O1 88.1(2) 7_657 .
N5 Cd1 O2 87.9(3) 7_657 .
N5 Cd1 O9 79.5(3) 7_657 .
N5 Cd1 N1 93.9(3) 7_657 .
N5 Cd1 C22 89.8(3) 7_657 .
O1 Cd2 O5 149.3(2) . .
O1 Cd2 N2 74.0(2) . .
O3 Cd2 O1 73.1(2) . .
O3 Cd2 O5 137.4(2) . .
O3 Cd2 O6 85.0(2) . .
O3 Cd2 N2 146.2(2) . .
O6 Cd2 O1 157.3(2) . .
O6 Cd2 O5 53.0(2) . .
O6 Cd2 N2 126.3(2) . .
O10 Cd2 O1 94.6(3) . .
O10 Cd2 O3 90.8(3) . .
O10 Cd2 O5 84.0(3) . .
O10 Cd2 O6 91.6(3) . .
O10 Cd2 N2 99.5(3) . .
O10 Cd2 N4 172.9(3) . 7_657
N2 Cd2 O5 76.0(2) . .
N4 Cd2 O1 88.0(2) 7_657 .
N4 Cd2 O3 83.7(2) 7_657 .
N4 Cd2 O5 97.0(3) 7_657 .
N4 Cd2 O6 83.5(2) 7_657 .
N4 Cd2 N2 87.5(3) 7_657 .
O11 Cd3 O11 180.0 . 5_656
O11 Cd3 O12 85.8(3) . 5_656
O11 Cd3 O12 94.2(3) 5_656 5_656
O11 Cd3 O12 94.2(3) . .
O11 Cd3 O12 85.8(3) 5_656 .
O12 Cd3 O12 180.0 . 5_656
N7 Cd3 O11 94.7(3) . 5_656
N7 Cd3 O11 94.7(3) 5_656 .
N7 Cd3 O11 85.3(3) . .
N7 Cd3 O11 85.3(3) 5_656 5_656
N7 Cd3 O12 93.7(4) 5_656 .
N7 Cd3 O12 93.7(4) . 5_656
N7 Cd3 O12 86.3(4) 5_656 5_656
N7 Cd3 O12 86.3(4) . .
N7 Cd3 N7 180.0 5_656 .
Cd2 O1 Cd1 106.2(2) . .
C22 O1 Cd1 90.6(5) . .
C22 O1 Cd2 126.4(5) . .
C22 O2 Cd1 91.5(5) . .
C23 O3 Cd2 125.7(6) . .
C28 O5 Cd2 87.7(5) . .
C28 O6 Cd2 96.2(5) . .
C29 O8 Cd1 104.8(6) . 4_646
Cd1 O9 H9A 108(9) . .
Cd1 O9 H9B 112(8) . .
H9A O9 H9B 100(3) . .
Cd2 O10 H10A 98.6(17) . .
Cd2 O10 H10B 98.8(17) . .
H10A O10 H10B 101(3) . .
Cd3 O11 H11A 100.3(17) . .
Cd3 O11 H11B 99.0(17) . .
H11A O11 H11B 100(3) . .
Cd3 O12 H12A 119(10) . .
Cd3 O12 H12B 109(10) . .
H12A O12 H12B 110(10) . .
N2 N1 Cd1 118.3(5) . .
C9 N1 Cd1 135.7(7) . .
C9 N1 N2 105.9(8) . .
N1 N2 Cd2 124.5(6) . .
C10 N2 Cd2 126.9(6) . .
C10 N2 N1 108.1(7) . .
C9 N3 C7 126.9(9) . .
C10 N3 C7 127.6(9) . .
C10 N3 C9 105.4(8) . .
N5 N4 Cd2 123.8(5) . 7_657
C12 N4 Cd2 127.9(6) . 7_657
C12 N4 N5 108.1(8) . .
N4 N5 Cd1 119.3(6) . 7_657
C11 N5 Cd1 133.6(7) . 7_657
C11 N5 N4 107.1(8) . .
C11 N6 C8 125.6(9) . .
C12 N6 C8 128.0(9) . .
C12 N6 C11 106.4(8) . .
N8 N7 Cd3 123.0(9) . .
C17 N7 Cd3 126.0(11) . .
C17 N7 N8 109.3(13) . .
C18 N8 N7 104.7(13) . .
C17 N9 C16 128.9(15) . .
C18 N9 C16 128.2(15) . .
C18 N9 C17 102.9(13) . .
C2 C1 C6 116.2(12) . .
C2 C1 C7 125.6(11) . .
C6 C1 C7 117.3(11) . .
C1 C2 H2 119.0 . .
C1 C2 C3 122.1(12) . .
C3 C2 H2 119.0 . .
C2 C3 H3 119.4 . .
C4 C3 C2 121.1(12) . .
C4 C3 H3 119.4 . .
C3 C4 C5 116.5(12) . .
C3 C4 C8 123.9(12) . .
C5 C4 C8 118.5(11) . .
C4 C5 H5 119.1 . .
C4 C5 C6 121.8(12) . .
C6 C5 H5 119.1 . .
C1 C6 C5 121.2(12) . .
C1 C6 H6 119.4 . .
C5 C6 H6 119.4 . .
N3 C7 C1 113.5(10) . .
N3 C7 H7A 108.9 . .
N3 C7 H7B 108.9 . .
C1 C7 H7A 108.9 . .
C1 C7 H7B 108.9 . .
H7A C7 H7B 107.7 . .
N6 C8 C4 113.6(9) . .
N6 C8 H8A 108.9 . .
N6 C8 H8B 108.9 . .
C4 C8 H8A 108.9 . .
C4 C8 H8B 108.9 . .
H8A C8 H8B 107.7 . .
N1 C9 N3 110.3(9) . .
N1 C9 H9 124.9 . .
N3 C9 H9 124.9 . .
N2 C10 N3 110.3(9) . .
N2 C10 H10 124.8 . .
N3 C10 H10 124.8 . .
N5 C11 N6 107.9(9) . .
N5 C11 H11 126.0 . .
N6 C11 H11 126.0 . .
N4 C12 N6 110.5(8) . .
N4 C12 H12 124.7 . .
N6 C12 H12 124.7 . .
C14 C13 C15 117.4(12) . .
C14 C13 C16 116.5(12) . .
C15 C13 C16 125.7(12) . .
C13 C14 H14 119.7 . .
C15 C14 C13 120.7(13) 7_556 .
C15 C14 H14 119.7 7_556 .
C13 C15 H15 119.0 . .
C14 C15 C13 122.0(13) 7_556 .
C14 C15 H15 119.0 7_556 .
N9 C16 C13 112.9(11) . .
N9 C16 H16A 109.0 . .
N9 C16 H16B 109.0 . .
C13 C16 H16A 109.0 . .
C13 C16 H16B 109.0 . .
H16A C16 H16B 107.8 . .
N7 C17 N9 110.3(17) . .
N7 C17 H17 124.8 . .
N9 C17 H17 124.8 . .
N8 C18 H18 123.6 . .
N9 C18 N8 112.8(14) . .
N9 C18 H18 123.6 . .
C20 C19 C22 125.1(7) . .
C21 C19 C20 119.5(8) 7_656 .
C21 C19 C22 115.4(8) 7_656 .
C19 C20 C23 122.4(8) . .
C21 C20 C19 118.4(8) . .
C21 C20 C23 119.1(8) . .
C19 C21 H21 119.0 7_656 .
C20 C21 C19 122.1(8) . 7_656
C20 C21 H21 119.0 . .
O1 C22 Cd1 62.1(5) . .
O1 C22 O2 122.8(8) . .
O1 C22 C19 119.2(8) . .
O2 C22 Cd1 61.2(5) . .
O2 C22 C19 117.8(8) . .
C19 C22 Cd1 168.4(6) . .
O3 C23 O4 122.7(8) . .
O3 C23 C20 120.3(8) . .
O4 C23 C20 117.0(8) . .
C25 C24 C26 119.1(8) . .
C25 C24 C28 121.1(7) . .
C26 C24 C28 119.8(8) . .
C24 C25 C27 118.9(8) . .
C24 C25 C29 126.7(7) . .
C27 C25 C29 114.3(8) . .
C24 C26 C24 122.4(11) 2_656 .
C24 C26 H26 118.8 2_656 .
C24 C26 H26 118.8 . .
C25 C27 C25 121.1(11) . 2_656
C25 C27 H27 119.4 . .
C25 C27 H27 119.4 2_656 .
O5 C28 O6 123.0(8) . .
O5 C28 C24 118.3(8) . .
O6 C28 C24 118.7(8) . .
O7 C29 C25 118.9(9) . .
O8 C29 O7 124.3(8) . .
O8 C29 C25 116.6(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.434(6) .
Cd1 O2 2.415(6) .
Cd1 O8 2.230(7) 4_656
Cd1 O9 2.414(8) .
Cd1 N1 2.329(8) .
Cd1 N5 2.328(8) 7_657
Cd1 C22 2.754(9) .
Cd2 O1 2.366(6) .
Cd2 O3 2.354(6) .
Cd2 O5 2.546(7) .
Cd2 O6 2.360(6) .
Cd2 O10 2.306(8) .
Cd2 N2 2.388(7) .
Cd2 N4 2.342(8) 7_657
Cd3 O11 2.284(7) 5_656
Cd3 O11 2.284(7) .
Cd3 O12 2.312(10) 5_656
Cd3 O12 2.312(10) .
Cd3 N7 2.274(10) 5_656
Cd3 N7 2.274(10) .
O1 C22 1.262(10) .
O2 C22 1.261(11) .
O3 C23 1.247(11) .
O4 C23 1.282(11) .
O5 C28 1.247(11) .
O6 C28 1.253(10) .
O7 C29 1.258(12) .
O8 C29 1.252(12) .
O9 H9A 0.91(2) .
O9 H9B 0.91(2) .
O10 H10A 0.91(2) .
O10 H10B 0.90(2) .
O11 H11A 0.91(2) .
O11 H11B 0.92(2) .
O12 H12A 0.89(2) .
O12 H12B 0.91(2) .
N1 N2 1.376(10) .
N1 C9 1.322(12) .
N2 C10 1.321(12) .
N3 C7 1.481(13) .
N3 C9 1.372(14) .
N3 C10 1.331(12) .
N4 N5 1.390(10) .
N4 C12 1.296(12) .
N5 C11 1.329(13) .
N6 C8 1.482(12) .
N6 C11 1.389(13) .
N6 C12 1.338(12) .
N7 N8 1.333(16) .
N7 C17 1.287(18) .
N8 C18 1.325(19) .
N9 C16 1.433(15) .
N9 C17 1.36(2) .
N9 C18 1.318(19) .
C1 C2 1.340(17) .
C1 C6 1.341(16) .
C1 C7 1.508(15) .
C2 H2 0.9300 .
C2 C3 1.394(16) .
C3 H3 0.9300 .
C3 C4 1.325(16) .
C4 C5 1.343(16) .
C4 C8 1.522(15) .
C5 H5 0.9300 .
C5 C6 1.391(16) .
C6 H6 0.9300 .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.373(17) .
C13 C15 1.390(17) .
C13 C16 1.527(17) .
C14 H14 0.9300 .
C14 C15 1.305(17) 7_556
C15 H15 0.9300 .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.397(12) .
C19 C21 1.392(12) 7_656
C19 C22 1.510(12) .
C20 C21 1.387(12) .
C20 C23 1.496(12) .
C21 H21 0.9300 .
C24 C25 1.380(11) .
C24 C26 1.384(10) .
C24 C28 1.521(10) .
C25 C27 1.403(10) .
C25 C29 1.519(11) .
C26 H26 0.9300 .
C27 H27 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O9 H9A O11 0.91(2) 2.64(11) 2.901(11) 97(7) 8_556 yes
O9 H9A O12 0.91(2) 2.40(3) 3.305(13) 169(10) 4_656 yes
O10 H10B N8 0.90(2) 2.04(2) 2.918(16) 165(3) . yes
O12 H12A O4 0.89(2) 2.23(12) 2.950(13) 137(15) 5_656 yes
O12 H12B O8 0.91(2) 1.95(8) 2.799(13) 156(17) . yes
C7 H7B O2 0.97 2.57 3.370(13) 139.6 4_656 yes
C7 H7B O3 0.97 2.66 3.371(14) 130.5 4_656 yes
C8 H8A O1 0.97 2.35 3.279(13) 161.1 6_566 yes
C9 H9 O3 0.93 2.34 3.125(12) 142.6 4_656 yes
C10 H10 O5 0.93 2.64 3.088(12) 110.1 . yes
C12 H12 O6 0.93 2.63 3.161(11) 116.8 7_657 yes
C12 H12 O7 0.93 2.13 3.036(12) 165.6 7_657 yes
C16 H16A O5 0.97 2.31 3.051(15) 132.8 2_656 yes
C17 H17 O4 0.93 2.56 3.35(2) 143.6 5_656 yes
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_4
Cd1 O1 C22 O2 8.1(9) . .
Cd1 O1 C22 C19 -166.9(7) . .
Cd1 O2 C22 O1 -8.2(9) . .
Cd1 O2 C22 C19 166.9(7) . .
Cd1 O8 C29 O7 0.3(11) 4_646 .
Cd1 O8 C29 C25 -174.9(6) 4_646 .
Cd1 N1 N2 Cd2 -5.4(9) . .
Cd1 N1 N2 C10 -178.3(6) . .
Cd1 N1 C9 N3 178.4(6) . .
Cd1 N5 C11 N6 -178.4(6) 7_657 .
Cd2 O1 C22 Cd1 -110.8(6) . .
Cd2 O1 C22 O2 -102.7(9) . .
Cd2 O1 C22 C19 82.3(9) . .
Cd2 O3 C23 O4 -97.0(11) . .
Cd2 O3 C23 C20 83.6(10) . .
Cd2 O5 C28 O6 -2.1(9) . .
Cd2 O5 C28 C24 179.1(7) . .
Cd2 O6 C28 O5 2.3(10) . .
Cd2 O6 C28 C24 -178.9(7) . .
Cd2 N2 C10 N3 -173.2(6) . .
Cd2 N4 N5 Cd1 -6.5(9) 7_657 7_657
Cd2 N4 N5 C11 174.6(6) 7_657 .
Cd2 N4 C12 N6 -174.4(6) 7_657 .
Cd3 N7 N8 C18 165.8(9) . .
Cd3 N7 C17 N9 -164.8(8) . .
N1 N2 C10 N3 -0.5(11) . .
N2 N1 C9 N3 0.9(10) . .
N4 N5 C11 N6 0.2(11) . .
N5 N4 C12 N6 0.5(11) . .
N7 N8 C18 N9 -0.4(17) . .
N8 N7 C17 N9 0.4(15) . .
C1 C2 C3 C4 3(3) . .
C2 C1 C6 C5 -7(2) . .
C2 C1 C7 N3 20(2) . .
C2 C3 C4 C5 -11(3) . .
C2 C3 C4 C8 -179.1(14) . .
C3 C4 C5 C6 10(3) . .
C3 C4 C8 N6 -36(2) . .
C4 C5 C6 C1 -2(3) . .
C5 C4 C8 N6 156.3(14) . .
C6 C1 C2 C3 6(3) . .
C6 C1 C7 N3 -171.5(13) . .
C7 N3 C9 N1 -177.6(9) . .
C7 N3 C10 N2 177.4(9) . .
C7 C1 C2 C3 174.2(15) . .
C7 C1 C6 C5 -176.0(14) . .
C8 N6 C11 N5 -177.6(9) . .
C8 N6 C12 N4 177.2(8) . .
C8 C4 C5 C6 179.0(14) . .
C9 N1 N2 Cd2 172.6(6) . .
C9 N1 N2 C10 -0.3(10) . .
C9 N3 C7 C1 -84.2(14) . .
C9 N3 C10 N2 1.0(11) . .
C10 N3 C7 C1 100.2(14) . .
C10 N3 C9 N1 -1.2(11) . .
C11 N6 C8 C4 -81.8(14) . .
C11 N6 C12 N4 -0.3(11) . .
C12 N4 N5 Cd1 178.4(6) . 7_657
C12 N4 N5 C11 -0.4(10) . .
C12 N6 C8 C4 101.1(13) . .
C12 N6 C11 N5 0.0(11) . .
C14 C13 C15 C14 1(3) . 7_556
C14 C13 C16 N9 -178.5(15) . .
C15 C13 C14 C15 -1(3) . 7_556
C15 C13 C16 N9 9(2) . .
C16 N9 C17 N7 -177.6(11) . .
C16 N9 C18 N8 177.7(12) . .
C16 C13 C14 C15 -173.7(16) . 7_556
C16 C13 C15 C14 173.0(16) . 7_556
C17 N7 N8 C18 0.0(16) . .
C17 N9 C16 C13 -97.8(18) . .
C17 N9 C18 N8 0.6(17) . .
C18 N9 C16 C13 86.0(18) . .
C18 N9 C17 N7 -0.6(15) . .
C19 C20 C21 C19 0.9(16) . 7_656
C19 C20 C23 O3 -3.0(15) . .
C19 C20 C23 O4 177.6(10) . .
C20 C19 C22 Cd1 -160(3) . .
C20 C19 C22 O1 -66.4(13) . .
C20 C19 C22 O2 118.4(10) . .
C21 C19 C20 C21 -0.9(15) 7_656 .
C21 C19 C20 C23 176.4(9) 7_656 .
C21 C19 C22 Cd1 19(4) 7_656 .
C21 C19 C22 O1 112.8(9) 7_656 .
C21 C19 C22 O2 -62.5(11) 7_656 .
C21 C20 C23 O3 174.3(9) . .
C21 C20 C23 O4 -5.2(14) . .
C22 C19 C20 C21 178.2(9) . .
C22 C19 C20 C23 -4.5(15) . .
C23 C20 C21 C19 -176.4(9) . 7_656
C24 C25 C27 C25 -2.9(6) . 2_656
C24 C25 C29 O7 60.3(13) . .
C24 C25 C29 O8 -124.3(10) . .
C25 C24 C26 C24 -2.9(6) . 2_656
C25 C24 C28 O5 -160.8(9) . .
C25 C24 C28 O6 20.3(12) . .
C26 C24 C25 C27 5.8(11) . .
C26 C24 C25 C29 -171.0(8) . .
C26 C24 C28 O5 20.3(12) . .
C26 C24 C28 O6 -158.6(7) . .
C27 C25 C29 O7 -116.6(9) . .
C27 C25 C29 O8 58.9(10) . .
C28 C24 C25 C27 -173.2(7) . .
C28 C24 C25 C29 10.1(14) . .
C28 C24 C26 C24 176.0(8) . 2_656
C29 C25 C27 C25 174.2(8) . 2_656
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.002 693 94 ' '
2 0.500 0.500 0.174 694 94 ' '
