#------------------------------------------------------------------------------
#$Date: 2016-11-08 21:34:19 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188102 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/66/7226628.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_7226628
loop_
_publ_author_name
'Wang, Kangcai'
'Liu, Tianlin'
'Liu, Yuji'
'Tian, Xin'
'Sun, Jie'
'Zhang, Qinghua'
_publ_section_title
;
 Fluorescent heterometallic MOFs: tunable framework charges and
 application for explosives detection
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              8301
_journal_paper_doi               10.1039/C6CE01818A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety
'0.25(C192 H96 Cd12 K12 O96), 0.5(C2 H6 O2), 2(C2 H7 N), 2(C H4 O), 2(C4 N O)'
_chemical_formula_sum            'C63 H49 Cd3 K3 N4 O29'
_chemical_formula_weight         1780.56
_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     direct
_audit_creation_date             2016-04-18
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-04-27 deposited with the CCDC.
2016-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.431(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.2145(17)
_cell_length_b                   26.4088(17)
_cell_length_c                   17.7174(12)
_cell_measurement_reflns_used    9072
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.523
_cell_measurement_theta_min      2.292
_cell_volume                     7906.1(10)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41139
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.600
_diffrn_reflns_theta_min         1.502
_exptl_absorpt_coefficient_mu    1.035
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0576 before and 0.0450 after correction.
The Ratio of minimum to maximum transmission is 0.8718.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       needle
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.539
_refine_diff_density_min         -1.471
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         9055
_refine_ls_number_restraints     235
_refine_ls_restrained_S_all      1.212
_refine_ls_R_factor_all          0.0979
_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)+(0.0723P)²+143.9703P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1629
_refine_ls_wR_factor_ref         0.1934
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6871
_reflns_number_total             9055
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce01818a2.cif
_cod_data_source_block           a_sq_d
_cod_depositor_comments
'Adding full bibliography for 7226626--7226630.cif.'
_cod_database_code               7226628
_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 N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O6-C12
 1.21 with sigma of 0.02
 O13-C26
 1.21 with sigma of 0.02
 C26-N3
 1.47 with sigma of 0.02
 C29-N3
 1.47 with sigma of 0.02
 C28-N3
 1.47 with sigma of 0.02
 C31-N2
 1.47 with sigma of 0.02
 O15-C25
 1.43 with sigma of 0.02
 C30-O14
 1.43 with sigma of 0.02
 C27-C26
 1.51 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C27) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C28) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C29) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C26) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O14) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C30) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C31) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C32) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: H25A(0.5) H25B(0.5) H25C(0.5)
6.a Riding coordinates:
 N2(H2A)
6.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C20(H20), C13(H13), C19(H19), C22(H22), C14(H14), C18(H18), C10(H10),
 C5(H5), C11(H11), C3(H3), C2(H2)
6.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C25(H25A,H25B,H25C), C32(H32A,H32B,H32C), C31(H31A,H31B,
 H31C)
6.d Idealised tetrahedral OH refined as rotating group:
 O14(H14A)
;
_shelx_shelxl_version_number     2014/7
_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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd2 Cd 0.89816(2) 0.63320(2) 0.86642(2) 0.02160(13) Uani 1 1 d . U . . .
Cd1 Cd 0.5000 0.36350(3) 0.2500 0.03641(18) Uani 1 2 d S TU P . .
K2 K 0.5000 0.83051(8) 0.2500 0.0329(4) Uani 1 2 d S TU P . .
K1 K 0.69525(10) 0.40755(8) 0.28858(12) 0.0586(5) Uani 1 1 d . U . . .
O6 O 0.9048(2) 0.59087(16) 0.7592(3) 0.0312(9) Uani 1 1 d D U . . .
O12 O 0.7842(3) 0.67092(17) 0.7759(3) 0.0342(9) Uani 1 1 d . U . . .
O7 O 0.8244(3) 0.40123(17) 0.4305(3) 0.0357(10) Uani 1 1 d . U . . .
O8 O 0.9424(3) 0.43331(19) 0.4679(3) 0.0406(11) Uani 1 1 d . U . . .
O10 O 0.5316(2) 0.83511(17) 0.4142(3) 0.0326(9) Uani 1 1 d . U . . .
O11 O 0.8637(3) 0.7102(2) 0.7359(3) 0.0426(11) Uani 1 1 d . U . . .
O4 O 0.6267(3) 0.33175(19) 0.3181(3) 0.0395(10) Uani 1 1 d . U . . .
O9 O 0.4613(2) 0.80777(19) 0.4740(3) 0.0385(11) Uani 1 1 d . U . . .
O3 O 0.5491(3) 0.2960(2) 0.3612(4) 0.0547(15) Uani 1 1 d . U . . .
O5 O 0.8022(3) 0.5480(2) 0.7481(4) 0.0590(16) Uani 1 1 d . U . . .
C16 C 0.8544(4) 0.5578(3) 0.7272(4) 0.0342(13) Uani 1 1 d . U . . .
C23 C 0.7968(3) 0.7019(3) 0.7281(4) 0.0318(12) Uani 1 1 d . U . . .
C15 C 0.8805(4) 0.4314(2) 0.4745(4) 0.0316(12) Uani 1 1 d . U . . .
C6 C 0.8253(4) 0.2615(3) 0.5147(4) 0.0370(14) Uani 1 1 d . U . . .
H6 H 0.8761 0.2694 0.5247 0.044 Uiso 1 1 calc R . . . .
C4 C 0.6851(4) 0.2746(2) 0.4349(4) 0.0317(12) Uani 1 1 d . U . . .
C20 C 0.5872(4) 0.7503(3) 0.5946(4) 0.0346(13) Uani 1 1 d . U . . .
H20 H 0.5384 0.7474 0.5932 0.041 Uiso 1 1 calc R . . . .
C13 C 0.9199(4) 0.5334(3) 0.6393(4) 0.0379(14) Uani 1 1 d . U . . .
H13 H 0.9583 0.5581 0.6665 0.045 Uiso 1 1 calc R . . . .
C21 C 0.5949(3) 0.7798(2) 0.5348(4) 0.0299(12) Uani 1 1 d . U . . .
C19 C 0.6529(3) 0.7247(3) 0.6573(4) 0.0320(13) Uani 1 1 d . U . . .
H19 H 0.6478 0.7054 0.6982 0.038 Uiso 1 1 calc R . . . .
C12 C 0.8613(4) 0.5292(3) 0.6632(4) 0.0374(14) Uani 1 1 d D U . . .
C22 C 0.6683(4) 0.7829(3) 0.5356(4) 0.0359(14) Uani 1 1 d . U . . .
H22 H 0.6734 0.8022 0.4945 0.043 Uiso 1 1 calc R . . . .
C14 C 0.9259(4) 0.5037(2) 0.5780(4) 0.0356(14) Uani 1 1 d . U . . .
H14 H 0.9669 0.5091 0.5651 0.043 Uiso 1 1 calc R . . . .
C18 C 0.7329(4) 0.7572(3) 0.5976(4) 0.0364(14) Uani 1 1 d . U . . .
H18 H 0.7815 0.7595 0.5983 0.044 Uiso 1 1 calc R . . . .
C17 C 0.7261(3) 0.7279(2) 0.6591(4) 0.0302(12) Uani 1 1 d . U . . .
C9 C 0.8705(4) 0.4660(2) 0.5360(4) 0.0328(13) Uani 1 1 d . U . . .
C10 C 0.8082(4) 0.4596(3) 0.5539(4) 0.0389(15) Uani 1 1 d . U . . .
H10 H 0.7700 0.4351 0.5247 0.047 Uiso 1 1 calc R . . . .
C24 C 0.5253(3) 0.8094(2) 0.4700(4) 0.0277(11) Uani 1 1 d . U . . .
O2 O 0.4542(4) 0.4089(3) 0.3268(4) 0.0738(18) Uani 1 1 d . U . . .
C8 C 0.6157(4) 0.3022(3) 0.3672(4) 0.0346(13) Uani 1 1 d . U . . .
C5 C 0.7608(4) 0.2859(3) 0.4496(4) 0.0367(14) Uani 1 1 d . U . . .
H5 H 0.7684 0.3098 0.4157 0.044 Uiso 1 1 calc R . . . .
C11 C 0.8022(4) 0.4894(3) 0.6146(5) 0.0408(15) Uani 1 1 d . U . . .
H11 H 0.7599 0.4843 0.6255 0.049 Uiso 1 1 calc R . . . .
C3 C 0.5606(6) 0.5309(4) 0.5526(6) 0.065(2) Uani 1 1 d . U . . .
H3 H 0.6028 0.5516 0.5880 0.078 Uiso 1 1 calc R . . . .
O15 O 1.0000 0.3558(4) 0.7500 0.107(5) Uani 1 2 d DS TU P . .
C1 C 0.5052(6) 0.4688(3) 0.4394(5) 0.059(2) Uani 1 1 d . U . . .
C7 C 0.5152(7) 0.4346(3) 0.3744(6) 0.068(2) Uani 1 1 d . U . . .
C2 C 0.5673(6) 0.4999(4) 0.4917(6) 0.067(2) Uani 1 1 d . U . . .
H2 H 0.6134 0.5004 0.4867 0.081 Uiso 1 1 calc R . . . .
N2 N 0.3680(7) 0.6522(4) 0.3674(7) 0.102(3) Uani 1 1 d D U . . .
H2A H 0.3536 0.6636 0.3167 0.123 Uiso 1 1 d R . . . .
O14 O 0.8051(9) 0.4389(5) 0.7864(7) 0.154(5) Uani 1 1 d D U . . .
H14A H 0.8174 0.4614 0.7631 0.231 Uiso 1 1 calc GR . . . .
C30 C 0.8700(12) 0.4290(9) 0.8698(10) 0.164(7) Uani 1 1 d D U . . .
H30A H 0.9102 0.4104 0.8642 0.246 Uiso 1 1 calc GR . . . .
H30B H 0.8517 0.4096 0.9027 0.246 Uiso 1 1 calc GR . . . .
H30C H 0.8915 0.4605 0.8985 0.246 Uiso 1 1 calc GR . . . .
C27 C 0.568(3) 0.6115(17) 0.371(3) 0.311(12) Uani 1 1 d D U . . .
O13 O 0.638(2) 0.5322(13) 0.328(2) 0.334(12) Uani 1 1 d D U . . .
C28 C 0.683(3) 0.6339(15) 0.496(3) 0.283(12) Uani 1 1 d D U . . .
C29 C 0.745(3) 0.5880(18) 0.454(3) 0.312(14) Uani 1 1 d D U . . .
N3 N 0.662(2) 0.6049(17) 0.417(3) 0.318(12) Uani 1 1 d D U . . .
C25 C 1.0000 0.4104(5) 0.7500 0.112(8) Uani 1 2 d DS TU P . .
H25A H 0.9540 0.4225 0.7001 0.168 Uiso 0.5 1 calc GR . . A -1
H25B H 1.0468 0.4225 0.7492 0.168 Uiso 0.5 1 calc GR . . A -1
H25C H 0.9992 0.4225 0.8007 0.168 Uiso 0.5 1 calc GR . . A -1
C26 C 0.610(3) 0.5680(16) 0.350(3) 0.304(13) Uani 1 1 d D U . . .
C32 C 0.4318(11) 0.6833(7) 0.4337(13) 0.143(6) Uani 1 1 d . U . . .
H32A H 0.4371 0.7142 0.4083 0.215 Uiso 1 1 calc GR . . . .
H32B H 0.4808 0.6649 0.4572 0.215 Uiso 1 1 calc GR . . . .
H32C H 0.4190 0.6911 0.4786 0.215 Uiso 1 1 calc GR . . . .
C31 C 0.3831(12) 0.6003(5) 0.3721(15) 0.169(8) Uani 1 1 d D U . . .
H31A H 0.3568 0.5860 0.3154 0.253 Uiso 1 1 calc GR . . . .
H31B H 0.3640 0.5845 0.4073 0.253 Uiso 1 1 calc GR . . . .
H31C H 0.4391 0.5948 0.3966 0.253 Uiso 1 1 calc GR . . . .
O1 O 0.5761(6) 0.4314(4) 0.3741(6) 0.100(3) 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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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
K2 Cd2 K1 130.05(3) 7_666 6_566
O6 Cd2 K2 51.93(12) . 7_666
O6 Cd2 K1 90.83(11) . 6_566
O6 Cd2 O7 119.82(16) . 6_566
O6 Cd2 O8 97.37(17) . 6_566
O6 Cd2 O10 89.44(15) . 8_566
O6 Cd2 O9 144.07(16) . 8_566
O6 Cd2 C15 111.07(18) . 6_566
O6 Cd2 C24 116.86(17) . 8_566
O12 Cd2 K2 94.82(12) . 7_666
O12 Cd2 K1 49.61(13) . 6_566
O12 Cd2 O6 92.59(16) . .
O12 Cd2 O7 84.87(16) . 6_566
O12 Cd2 O8 138.65(17) . 6_566
O12 Cd2 O10 127.21(16) . 8_566
O12 Cd2 O9 103.96(17) . 8_566
O12 Cd2 C15 112.26(18) . 6_566
O12 Cd2 C24 119.60(18) . 8_566
O7 Cd2 K2 171.75(12) 6_566 7_666
O7 Cd2 K1 44.82(12) 6_566 6_566
O7 Cd2 O10 137.23(15) 6_566 8_566
O7 Cd2 C15 27.94(17) 6_566 6_566
O7 Cd2 C24 116.11(17) 6_566 8_566
O8 Cd2 K2 122.64(11) 6_566 7_666
O8 Cd2 K1 90.07(13) 6_566 6_566
O8 Cd2 O7 55.46(15) 6_566 6_566
O8 Cd2 O10 93.04(16) 6_566 8_566
O8 Cd2 C15 27.52(17) 6_566 6_566
O8 Cd2 C24 91.08(18) 6_566 8_566
O10 Cd2 K2 48.29(10) 8_566 7_666
O10 Cd2 K1 176.81(12) 8_566 6_566
O10 Cd2 C15 115.93(17) 8_566 6_566
O10 Cd2 C24 27.49(16) 8_566 8_566
O9 Cd2 K2 94.47(12) 8_566 7_666
O9 Cd2 K1 124.18(11) 8_566 6_566
O9 Cd2 O7 93.60(17) 8_566 6_566
O9 Cd2 O8 90.94(19) 8_566 6_566
O9 Cd2 O10 55.14(14) 8_566 8_566
O9 Cd2 C15 92.04(19) 8_566 6_566
O9 Cd2 C24 27.70(16) 8_566 8_566
C15 Cd2 K2 149.67(14) 6_566 7_666
C15 Cd2 K1 66.88(14) 6_566 6_566
C15 Cd2 C24 104.47(18) 6_566 8_566
C24 Cd2 K2 71.18(12) 8_566 7_666
C24 Cd2 K1 151.87(13) 8_566 6_566
K1 Cd1 K1 143.02(7) 2_655 .
O4 Cd1 K1 161.20(12) 2_655 .
O4 Cd1 K1 44.33(12) . .
O4 Cd1 K1 44.33(12) 2_655 2_655
O4 Cd1 K1 161.20(12) . 2_655
O4 Cd1 O4 137.2(3) . 2_655
O4 Cd1 O3 93.55(18) 2_655 .
O4 Cd1 O3 54.20(16) . .
O4 Cd1 O3 54.20(16) 2_655 2_655
O4 Cd1 O3 93.55(18) . 2_655
O4 Cd1 C8 27.22(17) . .
O4 Cd1 C8 117.23(19) 2_655 .
O4 Cd1 C8 27.22(17) 2_655 2_655
O4 Cd1 C8 117.23(19) . 2_655
O3 Cd1 K1 96.39(12) . .
O3 Cd1 K1 110.10(13) 2_655 .
O3 Cd1 K1 110.09(13) . 2_655
O3 Cd1 K1 96.39(12) 2_655 2_655
O3 Cd1 O3 88.4(3) 2_655 .
O3 Cd1 C8 92.4(2) 2_655 .
O3 Cd1 C8 92.4(2) . 2_655
O3 Cd1 C8 27.04(17) 2_655 2_655
O3 Cd1 C8 27.04(17) . .
O2 Cd1 K1 111.89(19) . .
O2 Cd1 K1 45.05(18) 2_655 .
O2 Cd1 K1 45.05(18) . 2_655
O2 Cd1 K1 111.89(19) 2_655 2_655
O2 Cd1 O4 83.8(2) . 2_655
O2 Cd1 O4 119.4(2) . .
O2 Cd1 O4 83.8(2) 2_655 .
O2 Cd1 O4 119.4(2) 2_655 2_655
O2 Cd1 O3 137.8(2) . 2_655
O2 Cd1 O3 90.8(2) . .
O2 Cd1 O3 137.8(2) 2_655 .
O2 Cd1 O3 90.8(2) 2_655 2_655
O2 Cd1 O2 116.5(4) 2_655 .
O2 Cd1 C8 105.3(2) 2_655 2_655
O2 Cd1 C8 105.3(2) . .
O2 Cd1 C8 111.0(2) 2_655 .
O2 Cd1 C8 111.0(2) . 2_655
C8 Cd1 K1 69.91(14) 2_655 2_655
C8 Cd1 K1 135.97(14) . 2_655
C8 Cd1 K1 69.91(14) . .
C8 Cd1 K1 135.97(14) 2_655 .
C8 Cd1 C8 107.4(3) . 2_655
Cd2 K2 Cd2 148.98(6) 8_465 7_666
O6 K2 Cd2 39.08(8) 7_666 7_666
O6 K2 Cd2 112.51(10) 8_465 7_666
O6 K2 Cd2 112.51(10) 7_666 8_465
O6 K2 Cd2 39.08(8) 8_465 8_465
O6 K2 O6 85.27(18) 7_666 8_465
O10 K2 Cd2 42.77(9) 2_655 7_666
O10 K2 Cd2 135.22(10) 2_655 8_465
O10 K2 Cd2 42.77(9) . 8_465
O10 K2 Cd2 135.22(10) . 7_666
O10 K2 O6 73.85(12) . 8_465
O10 K2 O6 102.20(13) 2_655 8_465
O10 K2 O6 73.84(12) 2_655 7_666
O10 K2 O6 102.20(13) . 7_666
O10 K2 O10 174.8(2) . 2_655
O10 K2 O11 101.94(14) . 7_666
O10 K2 O11 80.15(14) . 8_465
O10 K2 O11 80.15(14) 2_655 7_666
O10 K2 O11 101.94(14) 2_655 8_465
O11 K2 Cd2 52.80(10) 7_666 7_666
O11 K2 Cd2 52.80(10) 8_465 8_465
O11 K2 Cd2 144.62(11) 8_465 7_666
O11 K2 Cd2 144.62(11) 7_666 8_465
O11 K2 O6 71.07(14) 7_666 7_666
O11 K2 O6 71.07(14) 8_465 8_465
O11 K2 O6 154.71(15) 7_666 8_465
O11 K2 O6 154.71(15) 8_465 7_666
O11 K2 O11 133.6(2) 8_465 7_666
Cd2 K1 Cd1 142.77(6) 6_565 .
O12 K1 Cd2 38.12(9) 6_565 6_565
O12 K1 Cd1 111.38(11) 6_565 .
O12 K1 O1 139.5(2) 6_565 .
O7 K1 Cd2 40.84(10) . 6_565
O7 K1 Cd1 126.10(12) . .
O7 K1 O12 71.53(14) . 6_565
O7 K1 O4 95.74(15) . .
O7 K1 O5 77.76(17) . 6_565
O7 K1 O2 163.4(2) . 2_655
O7 K1 O1 96.9(2) . .
O4 K1 Cd2 104.65(12) . 6_565
O4 K1 Cd1 38.45(10) . .
O4 K1 O12 80.24(16) . 6_565
O4 K1 O5 154.54(19) . 6_565
O4 K1 O2 72.12(17) . 2_655
O4 K1 O1 62.0(2) . .
O5 K1 Cd2 54.72(11) 6_565 6_565
O5 K1 Cd1 156.13(14) 6_565 .
O5 K1 O12 74.35(16) 6_565 6_565
O5 K1 O1 142.7(2) 6_565 .
O2 K1 Cd2 152.09(19) 2_655 6_565
O2 K1 Cd1 38.14(15) 2_655 .
O2 K1 O12 116.0(2) 2_655 6_565
O2 K1 O5 118.1(2) 2_655 6_565
O2 K1 O1 67.6(2) 2_655 .
O1 K1 Cd2 136.56(18) . 6_565
O1 K1 Cd1 44.43(15) . .
Cd2 O6 K2 88.99(14) . 7_666
C16 O6 Cd2 113.2(4) . .
C16 O6 K2 152.8(4) . 7_666
Cd2 O12 K1 92.27(15) . 6_566
C23 O12 Cd2 109.3(4) . .
C23 O12 K1 148.4(4) . 6_566
Cd2 O7 K1 94.33(15) 6_565 .
C15 O7 Cd2 90.5(4) . 6_565
C15 O7 K1 134.9(4) . .
C15 O8 Cd2 91.6(4) . 6_565
Cd2 O10 K2 88.94(13) 8_465 .
C24 O10 Cd2 88.8(3) . 8_465
C24 O10 K2 140.9(4) . .
C23 O11 K2 146.6(5) . 7_666
Cd1 O4 K1 97.21(17) . .
C8 O4 Cd1 96.1(4) . .
C8 O4 K1 152.8(4) . .
C24 O9 Cd2 94.2(3) . 8_465
C8 O3 Cd1 87.7(4) . .
C16 O5 K1 142.7(5) . 6_566
O6 C16 O5 125.4(6) . .
O6 C16 C12 113.3(6) . .
O5 C16 C12 121.3(6) . .
O12 C23 C17 116.8(5) . .
O11 C23 O12 123.3(5) . .
O11 C23 C17 119.9(6) . .
O7 C15 Cd2 61.6(3) . 6_565
O7 C15 C9 117.6(6) . .
O8 C15 Cd2 60.9(3) . 6_565
O8 C15 O7 122.5(5) . .
O8 C15 C9 120.0(5) . .
C9 C15 Cd2 178.2(4) . 6_565
C4 C6 H6 119.6 7_656 .
C4 C6 C5 120.7(6) 7_656 .
C5 C6 H6 119.6 . .
C6 C4 C8 120.4(6) 7_656 .
C5 C4 C6 119.3(6) . 7_656
C5 C4 C8 120.2(6) . .
C21 C20 H20 120.0 . .
C21 C20 C19 119.9(5) . .
C19 C20 H20 120.0 . .
C12 C13 H13 117.4 . .
C12 C13 C14 125.3(6) . .
C14 C13 H13 117.4 . .
C20 C21 C22 120.0(5) . .
C20 C21 C24 120.1(5) . .
C22 C21 C24 120.0(5) . .
C20 C19 H19 119.7 . .
C17 C19 C20 120.6(5) . .
C17 C19 H19 119.7 . .
C16 C12 C11 120.2(6) . .
C13 C12 C16 126.9(6) . .
C13 C12 C11 112.8(6) . .
C21 C22 H22 120.2 . .
C18 C22 C21 119.6(6) . .
C18 C22 H22 120.2 . .
C13 C14 H14 120.1 . .
C13 C14 C9 119.8(6) . .
C9 C14 H14 120.1 . .
C22 C18 H18 119.6 . .
C22 C18 C17 120.9(6) . .
C17 C18 H18 119.6 . .
C19 C17 C23 120.3(5) . .
C18 C17 C23 120.6(5) . .
C18 C17 C19 119.0(5) . .
C14 C9 C15 119.6(6) . .
C10 C9 C15 121.0(6) . .
C10 C9 C14 119.3(6) . .
C9 C10 H10 119.7 . .
C11 C10 C9 120.6(6) . .
C11 C10 H10 119.7 . .
O10 C24 Cd2 63.7(3) . 8_465
O10 C24 O9 121.6(5) . .
O10 C24 C21 120.0(5) . .
O9 C24 Cd2 58.1(3) . 8_465
O9 C24 C21 118.3(5) . .
C21 C24 Cd2 174.2(4) . 8_465
Cd1 O2 K1 96.8(2) . 2_655
C7 O2 Cd1 100.4(7) . .
C7 O2 K1 148.5(6) . 2_655
O4 C8 Cd1 56.7(3) . .
O4 C8 C4 118.6(6) . .
O3 C8 Cd1 65.3(4) . .
O3 C8 O4 121.8(6) . .
O3 C8 C4 119.6(6) . .
C4 C8 Cd1 172.8(5) . .
C6 C5 H5 120.0 . .
C4 C5 C6 120.0(6) . .
C4 C5 H5 120.0 . .
C12 C11 H11 119.0 . .
C10 C11 C12 122.1(6) . .
C10 C11 H11 119.0 . .
C1 C3 H3 119.3 5_666 .
C1 C3 C2 121.4(9) 5_666 .
C2 C3 H3 119.3 . .
C3 C1 C7 122.8(9) 5_666 .
C3 C1 C2 118.9(9) 5_666 .
C2 C1 C7 118.3(10) . .
O2 C7 C1 113.9(10) . .
O1 C7 O2 124.6(10) . .
O1 C7 C1 121.4(9) . .
C3 C2 H2 120.2 . .
C1 C2 C3 119.6(10) . .
C1 C2 H2 120.2 . .
C32 N2 H2A 111.5 . .
C31 N2 H2A 111.3 . .
C31 N2 C32 115.4(14) . .
C30 O14 H14A 109.5 . .
O14 C30 H30A 109.5 . .
O14 C30 H30B 109.5 . .
O14 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C26 C27 N3 56.9(14) . .
C28 N3 C27 99(4) . .
C28 N3 C29 89(3) . .
C28 N3 C26 150(4) . .
C29 N3 C27 169(4) . .
C26 N3 C27 60.1(15) . .
C26 N3 C29 109(4) . .
O15 C25 H25A 109.5 . .
O15 C25 H25B 109.5 . .
O15 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O13 C26 C27 176(5) . .
O13 C26 N3 121(5) . .
N3 C26 C27 63(2) . .
N2 C32 H32A 109.5 . .
N2 C32 H32B 109.5 . .
N2 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N2 C31 H31A 109.5 . .
N2 C31 H31B 109.5 . .
N2 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C7 O1 K1 155.6(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd2 K2 3.5841(7) 7_666
Cd2 K1 3.6250(19) 6_566
Cd2 O6 2.260(4) .
Cd2 O12 2.240(4) .
Cd2 O7 2.377(4) 6_566
Cd2 O8 2.364(4) 6_566
Cd2 O10 2.434(4) 8_566
Cd2 O9 2.309(4) 8_566
Cd2 C15 2.703(6) 6_566
Cd2 C24 2.714(6) 8_566
Cd1 K1 3.6679(17) .
Cd1 K1 3.6678(17) 2_655
Cd1 O4 2.299(4) .
Cd1 O4 2.299(4) 2_655
Cd1 O3 2.487(5) 2_655
Cd1 O3 2.487(5) .
Cd1 O2 2.281(7) .
Cd1 O2 2.281(7) 2_655
Cd1 C8 2.735(6) .
Cd1 C8 2.735(6) 2_655
K2 Cd2 3.5840(7) 8_465
K2 Cd2 3.5840(7) 7_666
K2 O6 2.822(5) 7_666
K2 O6 2.822(5) 8_465
K2 O10 2.676(4) 2_655
K2 O10 2.676(4) .
K2 O11 2.731(5) 8_465
K2 O11 2.731(5) 7_666
K1 Cd2 3.6251(19) 6_565
K1 O12 2.763(5) 6_565
K1 O7 2.563(5) .
K1 O4 2.584(5) .
K1 O5 2.742(5) 6_565
K1 O2 2.614(7) 2_655
K1 O1 3.353(9) .
O6 K2 2.822(5) 7_666
O6 C16 1.225(8) .
O12 K1 2.763(5) 6_566
O12 C23 1.280(8) .
O7 Cd2 2.378(4) 6_565
O7 C15 1.267(7) .
O8 Cd2 2.364(4) 6_565
O8 C15 1.250(8) .
O10 Cd2 2.434(4) 8_465
O10 C24 1.253(7) .
O11 K2 2.731(5) 7_666
O11 C23 1.245(8) .
O4 C8 1.258(8) .
O9 Cd2 2.309(4) 8_465
O9 C24 1.265(7) .
O3 C8 1.244(8) .
O5 K1 2.742(5) 6_566
O5 C16 1.251(8) .
C16 C12 1.419(9) .
C23 C17 1.493(8) .
C15 Cd2 2.704(6) 6_565
C15 C9 1.503(8) .
C6 H6 0.9300 .
C6 C4 1.384(9) 7_656
C6 C5 1.387(9) .
C4 C6 1.384(9) 7_656
C4 C8 1.491(8) .
C4 C5 1.382(9) .
C20 H20 0.9300 .
C20 C21 1.377(8) .
C20 C19 1.395(8) .
C13 H13 0.9300 .
C13 C12 1.383(9) .
C13 C14 1.388(8) .
C21 C22 1.408(8) .
C21 C24 1.502(8) .
C19 H19 0.9300 .
C19 C17 1.394(8) .
C12 C11 1.485(9) .
C22 H22 0.9300 .
C22 C18 1.382(9) .
C14 H14 0.9300 .
C14 C9 1.388(9) .
C18 H18 0.9300 .
C18 C17 1.392(8) .
C9 C10 1.387(9) .
C10 H10 0.9300 .
C10 C11 1.381(9) .
C24 Cd2 2.714(6) 8_465
O2 K1 2.614(7) 2_655
O2 C7 1.265(12) .
C5 H5 0.9300 .
C11 H11 0.9300 .
C3 H3 0.9300 .
C3 C1 1.338(14) 5_666
C3 C2 1.409(13) .
O15 C25 1.442(14) .
C1 C3 1.338(14) 5_666
C1 C7 1.546(13) .
C1 C2 1.380(13) .
C7 O1 1.175(14) .
C2 H2 0.9300 .
N2 H2A 0.8600 .
N2 C32 1.480(18) .
N2 C31 1.394(14) .
O14 H14A 0.8200 .
O14 C30 1.433(14) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C27 N3 1.59(5) .
C27 C26 1.541(19) .
O13 C26 1.241(19) .
C28 N3 1.484(19) .
C29 N3 1.490(19) .
N3 C26 1.489(19) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
