#------------------------------------------------------------------------------
#$Date: 2020-03-03 04:43:21 +0200 (Tue, 03 Mar 2020) $
#$Revision: 248636 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/00/7240013.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_7240013
loop_
_publ_author_name
'Yong-Sheng, Shi'
'Liu, Dong'
'Fu, Lianshe'
'Li, Yuehua'
'Dong, Gui-Ying'
_publ_section_title
;
 Five water-stable luminescent CdII-based metal-organic frameworks as
 sensors for highly sensitive and selective detection of acetylacetone,
 Fe3+ and Cr2O72- ions
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00140F
_journal_year                    2020
_chemical_formula_moiety         'C45 H30 Cd2 Cl4 N6 O8'
_chemical_formula_sum            'C45 H37.5 Cd2 Cl4 N6 O11.75'
_chemical_formula_weight         1216.94
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-12-23
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-12 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.811(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.4777(4)
_cell_length_b                   9.4892(2)
_cell_length_c                   26.8332(4)
_cell_measurement_reflns_used    6123
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.33
_cell_measurement_theta_min      2.15
_cell_volume                     4702.55(16)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            70559
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.576
_diffrn_reflns_theta_min         2.205
_exptl_absorpt_coefficient_mu    1.196
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_description       block
_exptl_crystal_F_000             2370
_refine_diff_density_max         1.169
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         13816
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0400P)²+2.4822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0875
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10061
_reflns_number_total             13816
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00140f2.cif
_cod_data_source_block           3
_cod_original_cell_volume        4702.54(16)
_cod_original_formula_sum        'C45 H37.50 Cd2 Cl4 N6 O11.75'
_cod_database_code               7240013
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O5-O6 \\sim O5B-O6B \\sim O7-O8 \\sim O7B-O8B
 with sigma of 0.01
 C42-O6 \\sim C42-O6B
 with sigma of 0.01
 C42-O5 \\sim C42-O5B
 with sigma of 0.01
 C6-O8 \\sim C6-O8B
 with sigma of 0.01
 C6-O7 \\sim C6-O7B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O7 \\sim O8 \\sim O5B \\sim O6B \\sim O7B \\sim O8B: within 3.8A with sigma of
0.02 and sigma for terminal atoms of 0.04
O5 \\sim O6 \\sim O7 \\sim O8 \\sim O5B \\sim O6B: within 3.8A with sigma of
0.02 and sigma for terminal atoms of 0.04
4. Others
 Sof(O5B)=Sof(O6B)=Sof(O7B)=Sof(O8B)=1-FVAR(1)
 Sof(O5)=Sof(O6)=Sof(O7)=Sof(O8)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C36(H36A,H36B)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C8(H8), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17), C22(H22),
 C23(H23), C24(H24), C25(H25), C32(H32), C33(H33), C34(H34), C35(H35), C38(H38),
  C39(H39), C40(H40), C41(H41), C45(H45)
;
_platon_squeeze_void_probe_radius 1.20
_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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.10431(2) 0.93873(2) 0.51591(2) 0.03041(5) Uani 1 1 d . . . . .
Cd2 Cd 0.48178(2) 0.33039(2) 0.32506(2) 0.03233(5) Uani 1 1 d . . . . .
Cl1 Cl 0.06923(5) 0.22701(9) 0.65179(3) 0.0592(2) Uani 1 1 d . . . . .
Cl2 Cl 0.03935(6) 0.86887(9) 0.69518(3) 0.0662(2) Uani 1 1 d . . . . .
Cl3 Cl 0.10910(5) 1.40795(9) 0.42065(4) 0.0683(3) Uani 1 1 d . . . . .
Cl4 Cl 0.35172(5) 0.00255(12) 0.44181(3) 0.0681(2) Uani 1 1 d . . . . .
O1 O 0.05878(13) 0.8560(3) 0.58761(8) 0.0607(6) Uani 1 1 d . . . . .
O2 O 0.12989(12) 0.6934(2) 0.55839(8) 0.0548(6) Uani 1 1 d . . . . .
O3 O 0.11087(12) 1.1738(2) 0.49154(11) 0.0649(7) Uani 1 1 d . . . . .
O4 O 0.00848(11) 1.12528(19) 0.52655(7) 0.0400(4) Uani 1 1 d . . . . .
N1 N 0.14983(12) 0.8528(2) 0.44211(8) 0.0354(5) Uani 1 1 d . . . . .
N2 N 0.36902(12) 0.4239(2) 0.31396(8) 0.0350(5) Uani 1 1 d . . . . .
N3 N 0.27031(11) 0.5572(2) 0.30783(8) 0.0347(5) Uani 1 1 d . . . . .
N4 N 0.55452(12) 0.5170(2) 0.33447(9) 0.0386(5) Uani 1 1 d . . . . .
N5 N 0.59057(13) 0.7368(2) 0.34872(10) 0.0452(6) Uani 1 1 d . . . . .
N6 N 0.77937(14) 1.0121(3) 0.44644(10) 0.0484(6) Uani 1 1 d . . . . .
C1 C 0.08871(16) 0.7393(3) 0.59066(11) 0.0452(7) Uani 1 1 d . . . . .
C2 C 0.07192(15) 0.6453(3) 0.63449(10) 0.0389(6) Uani 1 1 d . . . . .
C3 C 0.04653(16) 0.6916(3) 0.67986(11) 0.0403(6) Uani 1 1 d . . . . .
C4 C 0.02702(16) 0.5958(3) 0.71622(11) 0.0430(7) Uani 1 1 d . . . . .
H4 H 0.009986 0.629024 0.746277 0.052 Uiso 1 1 calc R . . . .
C5 C 0.03241(15) 0.4519(3) 0.70863(10) 0.0383(6) Uani 1 1 d . . . . .
C6 C 0.0099(2) 0.3525(3) 0.74895(11) 0.0486(8) Uani 1 1 d D . . . .
C7 C 0.05989(15) 0.4054(3) 0.66405(10) 0.0392(6) Uani 1 1 d . . . . .
C8 C 0.08027(15) 0.5013(3) 0.62797(10) 0.0411(6) Uani 1 1 d . . . . .
H8 H 0.099998 0.468118 0.598748 0.049 Uiso 1 1 calc R . . . .
C9 C 0.05056(15) 1.2094(3) 0.50642(10) 0.0373(6) Uani 1 1 d . . . . .
C10 C 0.02638(13) 1.3608(2) 0.50183(9) 0.0300(5) Uani 1 1 d . . . . .
C11 C 0.05002(14) 1.4553(3) 0.46651(10) 0.0346(6) Uani 1 1 d . . . . .
C12 C -0.02390(15) 1.4083(3) 0.53478(10) 0.0364(6) Uani 1 1 d . . . . .
H12 H -0.040794 1.346432 0.558663 0.044 Uiso 1 1 calc R . . . .
C13 C 0.11630(15) 0.8824(3) 0.39793(10) 0.0373(6) Uani 1 1 d . . . . .
H13 H 0.077185 0.944136 0.397405 0.045 Uiso 1 1 calc R . . . .
C14 C 0.13761(14) 0.8250(3) 0.35361(10) 0.0359(6) Uani 1 1 d . . . . .
H14 H 0.112792 0.847276 0.323959 0.043 Uiso 1 1 calc R . . . .
C15 C 0.19629(13) 0.7338(3) 0.35339(9) 0.0320(5) Uani 1 1 d . . . . .
C16 C 0.22980(14) 0.7011(3) 0.39881(10) 0.0374(6) Uani 1 1 d . . . . .
H16 H 0.268506 0.638486 0.400506 0.045 Uiso 1 1 calc R . . . .
C17 C 0.20488(14) 0.7629(3) 0.44143(10) 0.0372(6) Uani 1 1 d . . . . .
H17 H 0.228078 0.740314 0.471641 0.045 Uiso 1 1 calc R . . . .
C18 C 0.22187(15) 0.6789(3) 0.30379(10) 0.0411(6) Uani 1 1 d . . . . .
H18A H 0.179856 0.653185 0.283187 0.049 Uiso 1 1 calc R . . . .
H18B H 0.246710 0.754407 0.286951 0.049 Uiso 1 1 calc R . . . .
C19 C 0.34407(14) 0.5533(3) 0.30711(9) 0.0339(5) Uani 1 1 d . . . . .
C20 C 0.24666(15) 0.4200(3) 0.31491(9) 0.0377(6) Uani 1 1 d . . . . .
C21 C 0.30872(15) 0.3376(3) 0.31917(9) 0.0360(6) Uani 1 1 d . . . . .
C22 C 0.30393(17) 0.1939(3) 0.32738(11) 0.0468(7) Uani 1 1 d . . . . .
H22 H 0.345055 0.137748 0.330606 0.056 Uiso 1 1 calc R . . . .
C23 C 0.2356(2) 0.1381(4) 0.33054(13) 0.0598(9) Uani 1 1 d . . . . .
H23 H 0.230794 0.041831 0.335991 0.072 Uiso 1 1 calc R . . . .
C24 C 0.17321(19) 0.2205(4) 0.32588(13) 0.0604(9) Uani 1 1 d . . . . .
H24 H 0.128103 0.178181 0.328490 0.072 Uiso 1 1 calc R . . . .
C25 C 0.17722(17) 0.3630(4) 0.31750(11) 0.0518(8) Uani 1 1 d . . . . .
H25 H 0.135927 0.418502 0.313761 0.062 Uiso 1 1 calc R . . . .
C26 C 0.38985(15) 0.6793(3) 0.29866(11) 0.0418(6) Uani 1 1 d . . . . .
H26A H 0.362912 0.744423 0.277288 0.050 Uiso 1 1 calc R . . . .
H26B H 0.432375 0.650145 0.281042 0.050 Uiso 1 1 calc R . . . .
C27 C 0.41441(16) 0.7567(3) 0.34596(12) 0.0481(7) Uani 1 1 d . . . . .
H27A H 0.372280 0.779374 0.365085 0.058 Uiso 1 1 calc R . . . .
H27B H 0.437197 0.844688 0.336819 0.058 Uiso 1 1 calc R . . . .
C28 C 0.46762(16) 0.6714(3) 0.37876(11) 0.0454(7) Uani 1 1 d . . . . .
H28A H 0.478055 0.723322 0.409282 0.055 Uiso 1 1 calc R . . . .
H28B H 0.444860 0.583237 0.387753 0.055 Uiso 1 1 calc R . . . .
C29 C 0.53716(15) 0.6399(3) 0.35418(10) 0.0370(6) Uani 1 1 d . . . . .
C30 C 0.64674(16) 0.6706(3) 0.32482(12) 0.0465(7) Uani 1 1 d . . . . .
C31 C 0.62442(15) 0.5332(3) 0.31633(11) 0.0438(7) Uani 1 1 d . . . . .
C32 C 0.66973(18) 0.4370(4) 0.29455(14) 0.0618(9) Uani 1 1 d . . . . .
H32 H 0.655435 0.344245 0.288905 0.074 Uiso 1 1 calc R . . . .
C33 C 0.7377(2) 0.4849(5) 0.28141(16) 0.0792(12) Uani 1 1 d . . . . .
H33 H 0.769817 0.422573 0.267003 0.095 Uiso 1 1 calc R . . . .
C34 C 0.7585(2) 0.6231(5) 0.28935(16) 0.0739(11) Uani 1 1 d . . . . .
H34 H 0.803884 0.651959 0.279403 0.089 Uiso 1 1 calc R . . . .
C35 C 0.71450(18) 0.7184(4) 0.31128(14) 0.0641(10) Uani 1 1 d . . . . .
H35 H 0.729081 0.811014 0.316918 0.077 Uiso 1 1 calc R . . . .
C36 C 0.58862(18) 0.8853(3) 0.36264(15) 0.0597(9) Uani 1 1 d . . . . .
H36A H 0.545693 0.902990 0.381573 0.072 Uiso 1 1 calc R . . . .
H36B H 0.585325 0.942384 0.332658 0.072 Uiso 1 1 calc R . . . .
C37 C 0.65474(16) 0.9288(3) 0.39332(13) 0.0499(8) Uani 1 1 d . . . . .
C38 C 0.68525(19) 0.8452(3) 0.42980(14) 0.0601(9) Uani 1 1 d . . . . .
H38 H 0.664359 0.759139 0.437551 0.072 Uiso 1 1 calc R . . . .
C39 C 0.74725(19) 0.8899(4) 0.45498(13) 0.0565(9) Uani 1 1 d . . . . .
H39 H 0.767693 0.831027 0.479304 0.068 Uiso 1 1 calc R . . . .
C40 C 0.68602(19) 1.0577(4) 0.38501(15) 0.0652(10) Uani 1 1 d . . . . .
H40 H 0.666100 1.119111 0.361295 0.078 Uiso 1 1 calc R . . . .
C41 C 0.74762(19) 1.0944(4) 0.41255(15) 0.0682(11) Uani 1 1 d . . . . .
H41 H 0.767980 1.182420 0.406910 0.082 Uiso 1 1 calc R . . . .
C42 C 0.4826(2) 0.1901(4) 0.41497(13) 0.0571(9) Uani 1 1 d D . . . .
C43 C 0.48975(18) 0.0940(3) 0.45973(11) 0.0460(7) Uani 1 1 d . . . . .
C44 C 0.43559(17) 0.0014(3) 0.47320(11) 0.0463(7) Uani 1 1 d . . . . .
C45 C 0.44554(19) -0.0910(3) 0.51261(11) 0.0513(8) Uani 1 1 d . . . . .
H45 H 0.408332 -0.151974 0.520721 0.062 Uiso 1 1 calc R . . . .
O5 O 0.4706(3) 0.1383(4) 0.37496(14) 0.0761(14) Uani 0.736(7) 1 d D U P A 1
O6 O 0.4944(5) 0.3157(4) 0.42100(18) 0.122(2) Uani 0.736(7) 1 d D U P A 1
O7 O 0.05984(19) 0.3167(6) 0.78043(17) 0.0689(14) Uani 0.736(7) 1 d D U P A 1
O8 O -0.0502(2) 0.3067(7) 0.75155(19) 0.0898(19) Uani 0.736(7) 1 d D U P A 1
O5B O 0.5213(9) 0.1719(15) 0.3797(5) 0.098(4) Uani 0.264(7) 1 d D U P A 2
O6B O 0.4376(8) 0.2866(15) 0.4134(6) 0.104(4) Uani 0.264(7) 1 d D U P A 2
O7B O 0.0395(7) 0.2449(10) 0.7599(5) 0.069(3) Uani 0.264(7) 1 d D U P A 2
O8B O -0.0525(5) 0.3801(13) 0.7626(6) 0.073(4) Uani 0.264(7) 1 d D U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
O1 Cd1 O2 52.49(8) . . ?
O1 Cd1 O3 126.49(9) . . ?
O1 Cd1 O4 82.31(8) . . ?
O1 Cd1 O4 88.60(8) . 3_576 ?
O1 Cd1 N1 139.18(9) . . ?
O1 Cd1 N6 93.54(9) . 3_676 ?
O1 Cd1 C9 104.97(9) . . ?
O2 Cd1 C9 157.31(8) . . ?
O3 Cd1 O2 163.73(8) . . ?
O3 Cd1 O4 53.38(7) . . ?
O3 Cd1 O4 99.20(8) . 3_576 ?
O3 Cd1 N6 82.96(9) . 3_676 ?
O3 Cd1 C9 26.54(8) . . ?
O4 Cd1 O2 133.53(7) . . ?
O4 Cd1 O2 97.02(6) 3_576 . ?
O4 Cd1 O4 68.47(7) 3_576 . ?
O4 Cd1 C9 26.84(7) . . ?
O4 Cd1 C9 83.59(7) 3_576 . ?
N1 Cd1 O2 89.64(7) . . ?
N1 Cd1 O3 94.20(8) . . ?
N1 Cd1 O4 80.81(7) . 3_576 ?
N1 Cd1 O4 128.04(7) . . ?
N1 Cd1 N6 94.81(9) . 3_676 ?
N1 Cd1 C9 112.74(8) . . ?
N6 Cd1 O2 80.96(8) 3_676 . ?
N6 Cd1 O4 116.05(8) 3_676 . ?
N6 Cd1 O4 175.22(8) 3_676 3_576 ?
N6 Cd1 C9 99.97(9) 3_676 . ?
N2 Cd2 C6 110.09(9) . 4_665 ?
N2 Cd2 O5 106.83(16) . . ?
N2 Cd2 O6 101.8(2) . . ?
N2 Cd2 O7 137.37(11) . 4_665 ?
N2 Cd2 O8 84.49(10) . 4_665 ?
N2 Cd2 O6B 82.4(3) . . ?
N2 Cd2 O8B 90.7(3) . 4_665 ?
N4 Cd2 N2 104.55(8) . . ?
N4 Cd2 C6 117.30(10) . 4_665 ?
N4 Cd2 O5 129.38(13) . . ?
N4 Cd2 O6 83.96(13) . . ?
N4 Cd2 O7 98.68(12) . 4_665 ?
N4 Cd2 O8 130.47(18) . 4_665 ?
N4 Cd2 O5B 106.2(6) . . ?
N4 Cd2 O6B 103.4(5) . . ?
N4 Cd2 O8B 142.5(2) . 4_665 ?
O5 Cd2 C6 87.36(12) . 4_665 ?
O5 Cd2 O6 51.45(12) . . ?
O5 Cd2 O7 83.87(17) . 4_665 ?
O5 Cd2 O8 91.41(19) . 4_665 ?
O5 Cd2 O8B 75.3(4) . 4_665 ?
O6 Cd2 C6 134.04(15) . 4_665 ?
O6 Cd2 O8B 126.7(4) . 4_665 ?
O7 Cd2 C6 27.71(11) 4_665 4_665 ?
O7 Cd2 O6 115.9(2) 4_665 . ?
O7 Cd2 O8 53.56(11) 4_665 4_665 ?
O7 Cd2 O8B 51.4(2) 4_665 4_665 ?
O8 Cd2 C6 25.85(10) 4_665 4_665 ?
O8 Cd2 O6 142.7(2) 4_665 . ?
O8 Cd2 O8B 16.2(3) 4_665 4_665 ?
O5B Cd2 N2 129.4(3) . . ?
O5B Cd2 O6B 52.0(2) . . ?
O5B Cd2 O8B 88.5(5) . 4_665 ?
O6B Cd2 O8B 112.5(6) . 4_665 ?
O7B Cd2 N2 119.2(4) 4_665 . ?
O7B Cd2 N4 92.41(19) 4_665 . ?
O7B Cd2 O5B 98.5(5) 4_665 . ?
O7B Cd2 O6B 149.3(4) 4_665 . ?
O7B Cd2 O8B 50.8(2) 4_665 4_665 ?
C1 O1 Cd1 100.9(2) . . ?
C1 O2 Cd1 83.48(18) . . ?
C9 O3 Cd1 96.61(18) . . ?
Cd1 O4 Cd1 111.53(7) 3_576 . ?
C9 O4 Cd1 119.69(17) . 3_576 ?
C9 O4 Cd1 87.17(16) . . ?
C13 N1 Cd1 120.46(17) . . ?
C17 N1 Cd1 122.35(17) . . ?
C17 N1 C13 116.9(2) . . ?
C19 N2 Cd2 133.92(18) . . ?
C19 N2 C21 106.4(2) . . ?
C21 N2 Cd2 119.34(17) . . ?
C19 N3 C18 129.0(2) . . ?
C19 N3 C20 107.2(2) . . ?
C20 N3 C18 123.8(2) . . ?
C29 N4 Cd2 126.25(19) . . ?
C29 N4 C31 106.2(2) . . ?
C31 N4 Cd2 127.24(18) . . ?
C29 N5 C30 107.4(2) . . ?
C29 N5 C36 127.0(3) . . ?
C30 N5 C36 125.5(3) . . ?
C39 N6 Cd1 119.9(2) . 3_676 ?
C39 N6 C41 116.4(3) . . ?
C41 N6 Cd1 123.2(2) . 3_676 ?
O1 C1 C2 118.4(3) . . ?
O2 C1 O1 123.1(3) . . ?
O2 C1 C2 118.5(3) . . ?
C3 C2 C1 125.2(3) . . ?
C8 C2 C1 117.1(3) . . ?
C8 C2 C3 117.6(2) . . ?
C2 C3 Cl2 122.9(2) . . ?
C2 C3 C4 120.7(3) . . ?
C4 C3 Cl2 116.3(2) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.4(3) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 119.3(3) . . ?
C7 C5 C4 118.1(2) . . ?
C7 C5 C6 122.6(3) . . ?
C5 C6 Cd2 174.8(2) . 4_566 ?
O7 C6 Cd2 59.3(2) . 4_566 ?
O7 C6 C5 115.6(3) . . ?
O8 C6 Cd2 61.9(3) . 4_566 ?
O8 C6 C5 123.2(4) . . ?
O8 C6 O7 121.1(4) . . ?
O7B C6 C5 125.4(6) . . ?
O8B C6 C5 111.0(6) . . ?
O8B C6 O7B 122.0(7) . . ?
C5 C7 Cl1 121.0(2) . . ?
C5 C7 C8 120.5(3) . . ?
C8 C7 Cl1 118.4(2) . . ?
C2 C8 C7 121.6(3) . . ?
C2 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
O3 C9 Cd1 56.85(15) . . ?
O3 C9 O4 122.8(3) . . ?
O3 C9 C10 119.9(3) . . ?
O4 C9 Cd1 65.99(14) . . ?
O4 C9 C10 117.2(2) . . ?
C10 C9 Cd1 176.11(19) . . ?
C11 C10 C9 125.0(2) . . ?
C11 C10 C12 117.4(2) . . ?
C12 C10 C9 117.6(2) . . ?
C10 C11 Cl3 122.54(19) . . ?
C12 C11 Cl3 117.0(2) 3_586 . ?
C12 C11 C10 120.4(2) 3_586 . ?
C10 C12 H12 118.9 . . ?
C11 C12 C10 122.2(2) 3_586 . ?
C11 C12 H12 118.9 3_586 . ?
N1 C13 H13 118.6 . . ?
N1 C13 C14 122.7(2) . . ?
C14 C13 H13 118.6 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.7(2) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C18 118.9(2) . . ?
C16 C15 C14 117.6(2) . . ?
C16 C15 C18 123.5(2) . . ?
C15 C16 H16 120.5 . . ?
C15 C16 C17 118.9(2) . . ?
C17 C16 H16 120.5 . . ?
N1 C17 C16 124.1(2) . . ?
N1 C17 H17 117.9 . . ?
C16 C17 H17 117.9 . . ?
N3 C18 C15 114.4(2) . . ?
N3 C18 H18A 108.7 . . ?
N3 C18 H18B 108.7 . . ?
C15 C18 H18A 108.7 . . ?
C15 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
N2 C19 N3 111.5(2) . . ?
N2 C19 C26 124.8(2) . . ?
N3 C19 C26 123.7(2) . . ?
N3 C20 C21 106.0(2) . . ?
N3 C20 C25 131.6(3) . . ?
C25 C20 C21 122.4(3) . . ?
N2 C21 C20 108.8(2) . . ?
N2 C21 C22 130.5(3) . . ?
C22 C21 C20 120.7(3) . . ?
C21 C22 H22 121.5 . . ?
C23 C22 C21 116.9(3) . . ?
C23 C22 H22 121.5 . . ?
C22 C23 H23 118.8 . . ?
C22 C23 C24 122.4(3) . . ?
C24 C23 H23 118.8 . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.2(3) . . ?
C25 C24 H24 119.4 . . ?
C20 C25 H25 121.8 . . ?
C24 C25 C20 116.4(3) . . ?
C24 C25 H25 121.8 . . ?
C19 C26 H26A 108.6 . . ?
C19 C26 H26B 108.6 . . ?
C19 C26 C27 114.6(2) . . ?
H26A C26 H26B 107.6 . . ?
C27 C26 H26A 108.6 . . ?
C27 C26 H26B 108.6 . . ?
C26 C27 H27A 109.0 . . ?
C26 C27 H27B 109.0 . . ?
C26 C27 C28 113.1(2) . . ?
H27A C27 H27B 107.8 . . ?
C28 C27 H27A 109.0 . . ?
C28 C27 H27B 109.0 . . ?
C27 C28 H28A 108.9 . . ?
C27 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C29 C28 C27 113.4(3) . . ?
C29 C28 H28A 108.9 . . ?
C29 C28 H28B 108.9 . . ?
N4 C29 N5 111.5(3) . . ?
N4 C29 C28 125.1(2) . . ?
N5 C29 C28 123.4(2) . . ?
N5 C30 C35 131.7(3) . . ?
C31 C30 N5 106.2(3) . . ?
C31 C30 C35 122.0(3) . . ?
N4 C31 C32 130.7(3) . . ?
C30 C31 N4 108.6(3) . . ?
C30 C31 C32 120.7(3) . . ?
C31 C32 H32 121.4 . . ?
C31 C32 C33 117.1(3) . . ?
C33 C32 H32 121.4 . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.3(4) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 H34 119.0 . . ?
C33 C34 C35 122.1(4) . . ?
C35 C34 H34 119.0 . . ?
C30 C35 H35 121.6 . . ?
C34 C35 C30 116.8(4) . . ?
C34 C35 H35 121.6 . . ?
N5 C36 H36A 109.2 . . ?
N5 C36 H36B 109.2 . . ?
N5 C36 C37 112.2(3) . . ?
H36A C36 H36B 107.9 . . ?
C37 C36 H36A 109.2 . . ?
C37 C36 H36B 109.2 . . ?
C38 C37 C36 122.7(3) . . ?
C38 C37 C40 117.8(3) . . ?
C40 C37 C36 119.5(3) . . ?
C37 C38 H38 120.3 . . ?
C37 C38 C39 119.4(3) . . ?
C39 C38 H38 120.3 . . ?
N6 C39 C38 123.6(3) . . ?
N6 C39 H39 118.2 . . ?
C38 C39 H39 118.2 . . ?
C37 C40 H40 120.6 . . ?
C37 C40 C41 118.8(3) . . ?
C41 C40 H40 120.6 . . ?
N6 C41 C40 124.0(3) . . ?
N6 C41 H41 118.0 . . ?
C40 C41 H41 118.0 . . ?
O5 C42 C43 118.4(4) . . ?
O5 C42 O6 123.2(4) . . ?
O6 C42 C43 118.2(4) . . ?
O5B C42 C43 119.6(6) . . ?
O5B C42 O6B 119.3(7) . . ?
O6B C42 C43 121.0(6) . . ?
C44 C43 C42 122.9(3) . . ?
C44 C43 C45 117.6(3) . 3_656 ?
C45 C43 C42 119.4(3) 3_656 . ?
C43 C44 Cl4 120.5(2) . . ?
C45 C44 Cl4 118.0(2) . . ?
C45 C44 C43 121.4(3) . . ?
C43 C45 H45 119.5 3_656 . ?
C44 C45 C43 121.0(3) . 3_656 ?
C44 C45 H45 119.5 . . ?
C42 O5 Cd2 100.5(3) . . ?
C42 O6 Cd2 84.9(3) . . ?
C6 O7 Cd2 93.0(2) . 4_566 ?
C6 O8 Cd2 92.3(3) . 4_566 ?
C42 O5B Cd2 103.3(6) . . ?
C42 O6B Cd2 85.3(5) . . ?
C6 O7B Cd2 104.1(6) . 4_566 ?
C6 O8B Cd2 79.9(5) . 4_566 ?
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 O1 2.265(2) . ?
Cd1 O2 2.629(2) . ?
Cd1 O3 2.328(2) . ?
Cd1 O4 2.5263(19) . ?
Cd1 O4 2.4207(19) 3_576 ?
Cd1 N1 2.324(2) . ?
Cd1 N6 2.392(2) 3_676 ?
Cd1 C9 2.762(3) . ?
Cd2 N2 2.275(2) . ?
Cd2 N4 2.233(2) . ?
Cd2 C6 2.742(3) 4_665 ?
Cd2 O5 2.275(4) . ?
Cd2 O6 2.581(5) . ?
Cd2 O7 2.361(4) 4_665 ?
Cd2 O8 2.420(5) 4_665 ?
Cd2 O5B 2.208(11) . ?
Cd2 O6B 2.566(11) . ?
Cd2 O7B 2.197(10) 4_665 ?
Cd2 O8B 2.671(12) 4_665 ?
Cl1 C7 1.734(3) . ?
Cl2 C3 1.738(3) . ?
Cl3 C11 1.730(3) . ?
Cl4 C44 1.740(3) . ?
O1 C1 1.240(4) . ?
O2 C1 1.249(4) . ?
O3 C9 1.243(3) . ?
O4 C9 1.249(3) . ?
N1 C13 1.350(3) . ?
N1 C17 1.328(3) . ?
N2 C19 1.323(3) . ?
N2 C21 1.393(3) . ?
N3 C18 1.463(3) . ?
N3 C19 1.364(3) . ?
N3 C20 1.388(3) . ?
N4 C29 1.325(3) . ?
N4 C31 1.403(4) . ?
N5 C29 1.360(3) . ?
N5 C30 1.388(4) . ?
N5 C36 1.459(4) . ?
N6 C39 1.326(4) . ?
N6 C41 1.322(4) . ?
C1 C2 1.516(4) . ?
C2 C3 1.390(4) . ?
C2 C8 1.387(4) . ?
C3 C4 1.389(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(4) . ?
C5 C6 1.504(4) . ?
C5 C7 1.386(4) . ?
C6 O7 1.277(5) . ?
C6 O8 1.197(4) . ?
C6 O7B 1.191(7) . ?
C6 O8B 1.248(7) . ?
C7 C8 1.389(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.508(3) . ?
C10 C11 1.386(3) . ?
C10 C12 1.378(3) . ?
C11 C12 1.382(3) 3_586 ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.377(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.388(4) . ?
C15 C16 1.385(4) . ?
C15 C18 1.518(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.378(4) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C26 1.486(4) . ?
C20 C21 1.390(4) . ?
C20 C25 1.396(4) . ?
C21 C22 1.385(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.374(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.396(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.373(5) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.523(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.530(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.493(4) . ?
C30 C31 1.385(4) . ?
C30 C35 1.391(4) . ?
C31 C32 1.381(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.392(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.381(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.362(5) . ?
C35 H35 0.9300 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.509(4) . ?
C37 C38 1.367(4) . ?
C37 C40 1.374(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.378(4) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.382(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.510(4) . ?
C42 O5 1.195(5) . ?
C42 O6 1.222(5) . ?
C42 O5B 1.217(8) . ?
C42 O6B 1.236(8) . ?
C43 C44 1.388(4) . ?
C43 C45 1.388(4) 3_656 ?
C44 C45 1.381(4) . ?
C45 H45 0.9300 . ?
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 0.000 261 74 ' '
2 0.802 0.200 0.313 9 1 ' '
3 0.500 0.500 0.500 260 74 ' '
4 0.302 0.299 0.813 9 1 ' '
5 0.698 0.700 0.186 9 1 ' '
6 0.198 0.799 0.686 9 0 ' '
