#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:46:36 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223604 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/26/7232628.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_7232628
loop_
_publ_author_name
'Emerson, Adrian J.'
'Knowles, Gregory P.'
'Chaffee, Alan L.'
'Batten, Stuart R.'
'Turner, David R.'
_publ_section_title
;
 p-Xylylenediamine derived ligands as flexible connectors in the design of
 porous coordination polymers
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3074
_journal_paper_doi               10.1039/C9CE00371A
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C40 H36 Cd2 N2 O10'
_chemical_formula_sum            'C40 H36 Cd2 N2 O10'
_chemical_formula_weight         929.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-12-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-12-05 deposited with the CCDC.    2019-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.04(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.276(4)
_cell_length_b                   13.237(3)
_cell_length_c                   19.747(4)
_cell_measurement_reflns_used    11885
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.901
_cell_measurement_theta_min      1.855
_cell_volume                     5019.1(19)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_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      100.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_reflns_av_R_equivalents  0.0839
_diffrn_reflns_av_unetI/netI     0.0653
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            41827
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.901
_diffrn_reflns_theta_min         1.855
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    0.893
_exptl_absorpt_correction_type   none
_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    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1864
_exptl_crystal_recrystallization_method 'From reaction mixture'
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_platon_squeeze_details          (replace
_refine_diff_density_max         4.043
_refine_diff_density_min         -1.784
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         11879
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1559
_refine_ls_R_factor_gt           0.1090
_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)+(0.1653P)²+36.6194P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3039
_refine_ls_wR_factor_ref         0.3355
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7128
_reflns_number_total             11879
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce00371a2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7232624--7232630.cif.'
_cod_original_cell_volume        5019.1(17)
_cod_database_code               7232628
_shelx_shelxl_version_number     2018/3
_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   0.991
_shelx_estimated_absorpt_t_min   0.991
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O9-H9A
 0.84 with sigma of 0.001
 O9-H9B
 0.84 with sigma of 0.001
 Cd1-H9B
 3.1 with sigma of 0.02
 H10A-O10
 0.84 with sigma of 0.001
 O10-H10B
 0.84 with sigma of 0.001
 H10A-Cd2
 3.1 with sigma of 0.02
 H10B-Cd2
 3.1 with sigma of 0.02
 H10B_$1-O9
 2.75 with sigma of 0.02
 H9B_$2-O10_$3
 2.7 with sigma of 0.02
 H9A-H9B
 1.5 with sigma of 0.04
 H9A-Cd1
 3.1 with sigma of 0.04
 H10A-H10B
 1.5 with sigma of 0.04
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C8(H8A,H8B), C9(H9C,H9D), C17(H17A,H17B), C25(H25A,H25B),
 C33(H33A,H33B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C14(H14), C15(H15),
 C19(H19), C20(H20), C22(H22), C23(H23), C27(H27), C28(H28), C30(H30), C31(H31),
  C35(H35), C36(H36), C38(H38), C39(H39)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Cd1 Cd 0.29876(4) 0.14582(5) 0.29658(4) 0.0536(3) Uani 1 1 d D
Cd2 Cd 0.69750(4) 0.13273(5) 0.71066(4) 0.0525(3) Uani 1 1 d D
O1 O 0.2813(4) 0.3433(5) 0.3030(3) 0.0519(18) Uani 1 1 d .
O2 O 0.2771(4) 0.2336(6) 0.3874(4) 0.063(2) Uani 1 1 d .
O3 O -0.1160(4) 0.3405(6) 0.7201(5) 0.068(2) Uani 1 1 d .
O4 O -0.1587(4) 0.4894(5) 0.7351(4) 0.057(2) Uani 1 1 d .
O5 O 0.6131(4) 0.2269(6) 0.7464(5) 0.073(2) Uani 1 1 d .
O6 O 0.6968(3) 0.3368(5) 0.7246(4) 0.0485(16) Uani 1 1 d .
O7 O 0.2726(4) 0.3494(5) 1.1253(4) 0.0586(19) Uani 1 1 d .
O8 O 0.2528(5) 0.5020(5) 1.1616(4) 0.067(2) Uani 1 1 d .
O9 O 0.4021(7) 0.1067(14) 0.3735(6) 0.157(7) Uani 1 1 d D
H9A H 0.404(3) 0.122(8) 0.4149(13) 0.236 Uiso 1 1 d DR
H9B H 0.4415(7) 0.0846(19) 0.3655(17) 0.236 Uiso 1 1 d DR
O10 O 0.6078(6) 0.1028(13) 0.6143(6) 0.134(5) Uani 1 1 d D
H10A H 0.5646(10) 0.110(14) 0.615(3) 0.201 Uiso 1 1 d DR
H10B H 0.6154(16) 0.084(2) 0.5750(7) 0.201 Uiso 1 1 d DR
N1 N 0.1489(4) 0.6233(6) 0.5855(4) 0.0440(17) Uani 1 1 d .
N2 N 0.4070(4) 0.6214(6) 0.8572(4) 0.0462(18) Uani 1 1 d .
C1 C 0.1393(5) 0.7018(7) 0.6367(5) 0.046(2) Uani 1 1 d .
H1A H 0.094356 0.690370 0.656326 0.055 Uiso 1 1 calc R
H1B H 0.137046 0.768757 0.614338 0.055 Uiso 1 1 calc R
C2 C 0.1965(5) 0.7022(7) 0.6926(5) 0.044(2) Uani 1 1 d .
C3 C 0.2180(6) 0.6151(8) 0.7261(6) 0.056(3) Uani 1 1 d .
H3 H 0.196542 0.553066 0.711896 0.067 Uiso 1 1 calc R
C4 C 0.2685(6) 0.6136(8) 0.7789(5) 0.055(3) Uani 1 1 d .
H4 H 0.280802 0.550730 0.799792 0.066 Uiso 1 1 calc R
C5 C 0.3024(5) 0.6992(8) 0.8030(5) 0.048(2) Uani 1 1 d .
C6 C 0.2812(7) 0.7902(7) 0.7685(7) 0.074(4) Uani 1 1 d .
H6 H 0.302971 0.852265 0.782009 0.089 Uiso 1 1 calc R
C7 C 0.2284(7) 0.7886(7) 0.7148(6) 0.069(4) Uani 1 1 d .
H7 H 0.214578 0.850455 0.693258 0.083 Uiso 1 1 calc R
C8 C 0.3561(5) 0.6993(8) 0.8612(5) 0.051(2) Uani 1 1 d .
H8A H 0.379864 0.765686 0.863373 0.061 Uiso 1 1 calc R
H8B H 0.333114 0.690742 0.903740 0.061 Uiso 1 1 calc R
C9 C 0.2069(5) 0.6469(7) 0.5464(5) 0.043(2) Uani 1 1 d .
H9C H 0.248344 0.662316 0.577898 0.051 Uiso 1 1 calc R
H9D H 0.195513 0.708038 0.518706 0.051 Uiso 1 1 calc R
C10 C 0.2245(5) 0.5603(7) 0.4992(5) 0.043(2) Uani 1 1 d .
C11 C 0.2452(5) 0.5826(8) 0.4353(5) 0.051(2) Uani 1 1 d .
H11 H 0.248444 0.651007 0.421440 0.061 Uiso 1 1 calc R
C12 C 0.2612(6) 0.5061(7) 0.3918(5) 0.048(2) Uani 1 1 d .
H12 H 0.274848 0.522420 0.348064 0.058 Uiso 1 1 calc R
C13 C 0.2576(5) 0.4072(8) 0.4110(5) 0.045(2) Uani 1 1 d .
C14 C 0.2389(5) 0.3824(8) 0.4762(5) 0.049(2) Uani 1 1 d .
H14 H 0.236375 0.313765 0.489924 0.059 Uiso 1 1 calc R
C15 C 0.2241(5) 0.4602(8) 0.5207(4) 0.044(2) Uani 1 1 d .
H15 H 0.213835 0.444669 0.565679 0.053 Uiso 1 1 calc R
C16 C 0.2719(6) 0.3230(8) 0.3642(5) 0.053(2) Uani 1 1 d .
C17 C 0.0829(5) 0.6086(8) 0.5398(4) 0.045(2) Uani 1 1 d .
H17A H 0.066394 0.674457 0.520869 0.054 Uiso 1 1 calc R
H17B H 0.091974 0.563632 0.501485 0.054 Uiso 1 1 calc R
C18 C 0.0287(4) 0.5629(7) 0.5798(4) 0.0413(19) Uani 1 1 d .
C19 C 0.0332(6) 0.4624(8) 0.6012(6) 0.059(3) Uani 1 1 d .
H19 H 0.070252 0.421678 0.587821 0.070 Uiso 1 1 calc R
C20 C -0.0140(6) 0.4211(8) 0.6407(6) 0.058(3) Uani 1 1 d .
H20 H -0.009559 0.352363 0.654213 0.069 Uiso 1 1 calc R
C21 C -0.0683(5) 0.4785(7) 0.6612(5) 0.042(2) Uani 1 1 d .
C22 C -0.0766(5) 0.5756(8) 0.6381(5) 0.052(2) Uani 1 1 d .
H22 H -0.115068 0.614754 0.649818 0.062 Uiso 1 1 calc R
C23 C -0.0290(5) 0.6163(7) 0.5980(5) 0.048(2) Uani 1 1 d .
H23 H -0.035807 0.683580 0.581975 0.058 Uiso 1 1 calc R
C24 C -0.1181(5) 0.4324(8) 0.7085(5) 0.045(2) Uani 1 1 d .
C25 C 0.4493(5) 0.6420(8) 0.8002(5) 0.049(2) Uani 1 1 d .
H25A H 0.477866 0.703119 0.810712 0.059 Uiso 1 1 calc R
H25B H 0.417932 0.656256 0.758895 0.059 Uiso 1 1 calc R
C26 C 0.4975(5) 0.5542(8) 0.7855(5) 0.051(2) Uani 1 1 d .
C27 C 0.4756(5) 0.4536(7) 0.7912(5) 0.047(2) Uani 1 1 d .
H27 H 0.430318 0.438590 0.804011 0.057 Uiso 1 1 calc R
C28 C 0.5211(5) 0.3769(8) 0.7780(5) 0.050(2) Uani 1 1 d .
H28 H 0.507935 0.308292 0.782982 0.060 Uiso 1 1 calc R
C29 C 0.5867(5) 0.4006(8) 0.7571(5) 0.049(2) Uani 1 1 d .
C30 C 0.6074(6) 0.4972(7) 0.7496(6) 0.053(3) Uani 1 1 d .
H30 H 0.652046 0.511574 0.735138 0.064 Uiso 1 1 calc R
C31 C 0.5613(6) 0.5771(7) 0.7637(5) 0.050(2) Uani 1 1 d .
H31 H 0.574577 0.645458 0.758066 0.060 Uiso 1 1 calc R
C32 C 0.6358(6) 0.3150(8) 0.7429(5) 0.055(3) Uani 1 1 d .
C33 C 0.4521(5) 0.6147(8) 0.9209(5) 0.049(2) Uani 1 1 d .
H33A H 0.468841 0.682911 0.934874 0.059 Uiso 1 1 calc R
H33B H 0.493207 0.572214 0.913962 0.059 Uiso 1 1 calc R
C34 C 0.4112(5) 0.5680(8) 0.9772(5) 0.045(2) Uani 1 1 d .
C35 C 0.3982(5) 0.4643(8) 0.9784(5) 0.049(2) Uani 1 1 d .
H35 H 0.417502 0.420734 0.946755 0.059 Uiso 1 1 calc R
C36 C 0.3576(5) 0.4259(8) 1.0257(5) 0.052(2) Uani 1 1 d .
H36 H 0.348879 0.355273 1.025475 0.062 Uiso 1 1 calc R
C37 C 0.3290(5) 0.4835(7) 1.0731(4) 0.042(2) Uani 1 1 d .
C38 C 0.3444(6) 0.5886(8) 1.0734(5) 0.056(3) Uani 1 1 d .
H38 H 0.327031 0.631816 1.106358 0.068 Uiso 1 1 calc R
C39 C 0.3847(5) 0.6268(8) 1.0256(5) 0.051(2) Uani 1 1 d .
H39 H 0.394664 0.697057 1.026226 0.061 Uiso 1 1 calc R
C40 C 0.2832(6) 0.4413(7) 1.1223(5) 0.049(2) Uani 1 1 d .
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 -0.7940 1.1970 '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 C24 120.0(3) . 4_665
O2 Cd1 O1 53.6(2) . .
O2 Cd1 O3 132.7(3) . 4_665
O2 Cd1 O4 156.9(3) . 4_665
O2 Cd1 O6 103.5(3) . 4_565
O2 Cd1 O8 91.5(3) . 2_546
O2 Cd1 O9 79.0(4) . .
O2 Cd1 C24 154.0(3) . 4_665
O3 Cd1 O1 93.1(2) 4_665 .
O3 Cd1 O4 55.1(2) 4_665 4_665
O3 Cd1 O6 101.7(3) 4_665 4_565
O3 Cd1 O9 80.6(4) 4_665 .
O3 Cd1 C24 27.6(3) 4_665 4_665
O4 Cd1 O1 146.1(2) 4_665 .
O4 Cd1 O9 81.8(4) 4_665 .
O4 Cd1 C24 27.5(3) 4_665 4_665
O6 Cd1 O1 80.0(3) 4_565 .
O6 Cd1 O4 94.3(3) 4_565 4_665
O6 Cd1 O9 173.3(5) 4_565 .
O6 Cd1 C24 99.4(3) 4_565 4_665
O8 Cd1 O1 137.0(2) 2_546 .
O8 Cd1 O3 129.7(3) 2_546 4_665
O8 Cd1 O4 74.9(2) 2_546 4_665
O8 Cd1 O6 86.2(3) 2_546 4_565
O8 Cd1 O9 87.6(5) 2_546 .
O8 Cd1 C24 102.3(3) 2_546 4_665
O9 Cd1 O1 106.2(5) . .
O9 Cd1 C24 79.6(3) . 4_665
O1 Cd2 O10 178.4(4) 4_666 .
O1 Cd2 C40 97.7(3) 4_666 4_665
O4 Cd2 O1 88.9(3) 2_546 4_666
O4 Cd2 O10 89.6(5) 2_546 .
O4 Cd2 C40 104.0(3) 2_546 4_665
O5 Cd2 O1 98.7(3) . 4_666
O5 Cd2 O4 92.2(3) . 2_546
O5 Cd2 O7 134.0(3) . 4_665
O5 Cd2 O8 159.9(3) . 4_665
O5 Cd2 O10 81.5(4) . .
O5 Cd2 C40 157.2(3) . 4_665
O7 Cd2 O1 96.9(3) 4_665 4_666
O7 Cd2 O4 131.3(2) 4_665 2_546
O7 Cd2 O8 56.0(2) 4_665 4_665
O7 Cd2 O10 84.0(4) 4_665 .
O7 Cd2 C40 27.3(3) 4_665 4_665
O8 Cd2 O1 96.7(3) 4_665 4_666
O8 Cd2 O4 75.3(2) 4_665 2_546
O8 Cd2 O10 82.7(4) 4_665 .
O8 Cd2 C40 28.7(3) 4_665 4_665
O10 Cd2 C40 82.6(4) . 4_665
Cd2 O1 Cd1 100.3(3) 4_565 .
C16 O1 Cd1 82.2(6) . .
C16 O1 Cd2 128.5(7) . 4_565
C16 O2 Cd1 102.2(6) . .
C24 O3 Cd1 91.8(6) . 4_566
Cd2 O4 Cd1 104.0(3) 2_556 4_566
C24 O4 Cd1 91.0(6) . 4_566
C24 O4 Cd2 158.6(7) . 2_556
C32 O5 Cd2 103.7(6) . .
C32 O6 Cd1 126.1(7) . 4_666
C40 O7 Cd2 92.9(6) . 4_566
Cd2 O8 Cd1 104.6(3) 4_566 2_556
C40 O8 Cd1 161.7(7) . 2_556
C40 O8 Cd2 91.3(5) . 4_566
Cd1 O9 H9A 121(3) . .
Cd1 O9 H9B 131(2) . .
H9A O9 H9B 108(4) . .
Cd2 O10 H10A 127(2) . .
Cd2 O10 H10B 126(2) . .
H10A O10 H10B 107(3) . .
C1 N1 C17 110.6(7) . .
C9 N1 C1 111.3(8) . .
C9 N1 C17 111.0(7) . .
C8 N2 C25 109.8(8) . .
C8 N2 C33 110.8(8) . .
C33 N2 C25 109.9(7) . .
N1 C1 H1A 109.1 . .
N1 C1 H1B 109.1 . .
N1 C1 C2 112.4(8) . .
H1A C1 H1B 107.9 . .
C2 C1 H1A 109.1 . .
C2 C1 H1B 109.1 . .
C3 C2 C1 121.7(9) . .
C7 C2 C1 121.9(9) . .
C7 C2 C3 116.3(9) . .
C2 C3 H3 118.5 . .
C4 C3 C2 123.0(10) . .
C4 C3 H3 118.5 . .
C3 C4 H4 118.7 . .
C3 C4 C5 122.7(10) . .
C5 C4 H4 118.7 . .
C4 C5 C6 115.1(10) . .
C4 C5 C8 123.4(10) . .
C6 C5 C8 121.4(10) . .
C5 C6 H6 119.8 . .
C7 C6 C5 120.4(9) . .
C7 C6 H6 119.8 . .
C2 C7 C6 122.4(9) . .
C2 C7 H7 118.8 . .
C6 C7 H7 118.8 . .
N2 C8 C5 113.2(8) . .
N2 C8 H8A 108.9 . .
N2 C8 H8B 108.9 . .
C5 C8 H8A 108.9 . .
C5 C8 H8B 108.9 . .
H8A C8 H8B 107.8 . .
N1 C9 H9C 109.1 . .
N1 C9 H9D 109.1 . .
N1 C9 C10 112.6(8) . .
H9C C9 H9D 107.8 . .
C10 C9 H9C 109.1 . .
C10 C9 H9D 109.1 . .
C11 C10 C9 119.3(9) . .
C11 C10 C15 119.2(8) . .
C15 C10 C9 121.4(8) . .
C10 C11 H11 119.7 . .
C12 C11 C10 120.5(9) . .
C12 C11 H11 119.7 . .
C11 C12 H12 119.6 . .
C13 C12 C11 120.7(8) . .
C13 C12 H12 119.6 . .
C12 C13 C14 120.1(9) . .
C12 C13 C16 121.9(8) . .
C14 C13 C16 118.0(9) . .
C13 C14 H14 120.5 . .
C15 C14 C13 119.0(9) . .
C15 C14 H14 120.5 . .
C10 C15 C14 120.3(8) . .
C10 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
O1 C16 O2 122.0(9) . .
O1 C16 C13 118.9(9) . .
O2 C16 C13 119.1(9) . .
N1 C17 H17A 109.8 . .
N1 C17 H17B 109.8 . .
H17A C17 H17B 108.3 . .
C18 C17 N1 109.2(7) . .
C18 C17 H17A 109.8 . .
C18 C17 H17B 109.8 . .
C19 C18 C17 121.2(8) . .
C23 C18 C17 122.9(9) . .
C23 C18 C19 116.0(8) . .
C18 C19 H19 119.1 . .
C20 C19 C18 121.8(9) . .
C20 C19 H19 119.1 . .
C19 C20 H20 119.7 . .
C19 C20 C21 120.5(10) . .
C21 C20 H20 119.7 . .
C20 C21 C24 119.5(8) . .
C22 C21 C20 119.2(9) . .
C22 C21 C24 121.3(8) . .
C21 C22 H22 120.1 . .
C21 C22 C23 119.8(9) . .
C23 C22 H22 120.1 . .
C18 C23 H23 118.7 . .
C22 C23 C18 122.6(9) . .
C22 C23 H23 118.7 . .
O3 C24 Cd1 60.7(5) . 4_566
O3 C24 C21 119.7(8) . .
O4 C24 Cd1 61.4(5) . 4_566
O4 C24 O3 122.1(9) . .
O4 C24 C21 118.1(8) . .
C21 C24 Cd1 177.2(7) . 4_566
N2 C25 H25A 109.0 . .
N2 C25 H25B 109.0 . .
N2 C25 C26 113.0(8) . .
H25A C25 H25B 107.8 . .
C26 C25 H25A 109.0 . .
C26 C25 H25B 109.0 . .
C27 C26 C25 120.8(8) . .
C31 C26 C25 117.9(9) . .
C31 C26 C27 121.2(9) . .
C26 C27 H27 120.6 . .
C28 C27 C26 118.7(9) . .
C28 C27 H27 120.6 . .
C27 C28 H28 120.1 . .
C27 C28 C29 119.7(10) . .
C29 C28 H28 120.1 . .
C28 C29 C32 118.7(9) . .
C30 C29 C28 121.8(9) . .
C30 C29 C32 119.4(9) . .
C29 C30 H30 120.5 . .
C29 C30 C31 119.1(9) . .
C31 C30 H30 120.5 . .
C26 C31 C30 119.3(9) . .
C26 C31 H31 120.3 . .
C30 C31 H31 120.3 . .
O5 C32 O6 123.7(9) . .
O5 C32 C29 117.3(9) . .
O6 C32 C29 118.8(9) . .
N2 C33 H33A 109.7 . .
N2 C33 H33B 109.7 . .
N2 C33 C34 109.8(8) . .
H33A C33 H33B 108.2 . .
C34 C33 H33A 109.7 . .
C34 C33 H33B 109.7 . .
C35 C34 C33 120.5(8) . .
C39 C34 C33 121.4(9) . .
C39 C34 C35 118.0(8) . .
C34 C35 H35 120.3 . .
C36 C35 C34 119.4(9) . .
C36 C35 H35 120.3 . .
C35 C36 H36 118.2 . .
C37 C36 C35 123.5(10) . .
C37 C36 H36 118.2 . .
C36 C37 C38 116.9(9) . .
C36 C37 C40 122.8(9) . .
C38 C37 C40 120.2(8) . .
C37 C38 H38 120.4 . .
C39 C38 C37 119.3(9) . .
C39 C38 H38 120.4 . .
C34 C39 C38 122.8(10) . .
C34 C39 H39 118.6 . .
C38 C39 H39 118.6 . .
O7 C40 Cd2 59.8(5) . 4_566
O7 C40 O8 119.8(9) . .
O7 C40 C37 121.0(8) . .
O8 C40 Cd2 60.0(5) . 4_566
O8 C40 C37 119.3(8) . .
C37 C40 Cd2 178.7(8) . 4_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.640(7) .
Cd1 O2 2.208(7) .
Cd1 O3 2.334(7) 4_665
Cd1 O4 2.350(6) 4_665
Cd1 O6 2.334(7) 4_565
Cd1 O8 2.332(7) 2_546
Cd1 O9 2.452(12) .
Cd1 C24 2.675(9) 4_665
Cd2 O1 2.348(7) 4_666
Cd2 O4 2.334(7) 2_546
Cd2 O5 2.214(7) .
Cd2 O7 2.328(7) 4_665
Cd2 O8 2.332(7) 4_665
Cd2 O10 2.488(11) .
Cd2 C40 2.691(9) 4_665
O1 C16 1.267(11) .
O2 C16 1.269(12) .
O3 C24 1.238(12) .
O4 C24 1.237(11) .
O5 C32 1.249(13) .
O6 C32 1.291(12) .
O7 C40 1.236(11) .
O8 C40 1.293(11) .
O9 H9A 0.8401(11) .
O9 H9B 0.8401(11) .
O10 H10A 0.8401(10) .
O10 H10B 0.8402(10) .
N1 C1 1.474(12) .
N1 C9 1.449(11) .
N1 C17 1.506(12) .
N2 C8 1.431(13) .
N2 C25 1.473(12) .
N2 C33 1.467(13) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C1 C2 1.489(14) .
C2 C3 1.376(14) .
C2 C7 1.354(14) .
C3 H3 0.9500 .
C3 C4 1.362(14) .
C4 H4 0.9500 .
C4 C5 1.372(15) .
C5 C6 1.425(15) .
C5 C8 1.478(14) .
C6 H6 0.9500 .
C6 C7 1.405(16) .
C7 H7 0.9500 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9C 0.9900 .
C9 H9D 0.9900 .
C9 C10 1.533(12) .
C10 C11 1.389(12) .
C10 C15 1.390(14) .
C11 H11 0.9500 .
C11 C12 1.379(13) .
C12 H12 0.9500 .
C12 C13 1.367(13) .
C13 C14 1.406(13) .
C13 C16 1.490(14) .
C14 H14 0.9500 .
C14 C15 1.399(13) .
C15 H15 0.9500 .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C17 C18 1.494(12) .
C18 C19 1.395(14) .
C18 C23 1.391(12) .
C19 H19 0.9500 .
C19 C20 1.365(14) .
C20 H20 0.9500 .
C20 C21 1.382(13) .
C21 C22 1.369(13) .
C21 C24 1.524(12) .
C22 H22 0.9500 .
C22 C23 1.373(13) .
C23 H23 0.9500 .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C25 C26 1.531(14) .
C26 C27 1.405(14) .
C26 C31 1.371(13) .
C27 H27 0.9500 .
C27 C28 1.383(14) .
C28 H28 0.9500 .
C28 C29 1.400(13) .
C29 C30 1.351(14) .
C29 C32 1.518(14) .
C30 H30 0.9500 .
C30 C31 1.425(13) .
C31 H31 0.9500 .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C33 C34 1.548(12) .
C34 C35 1.396(14) .
C34 C39 1.366(13) .
C35 H35 0.9500 .
C35 C36 1.369(13) .
C36 H36 0.9500 .
C36 C37 1.360(13) .
C37 C38 1.423(13) .
C37 C40 1.478(13) .
C38 H38 0.9500 .
C38 C39 1.370(14) .
C39 H39 0.9500 .
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 -0.017 0.000 824 127 ' '
2 0.500 -0.010 0.500 824 127 ' '
