#------------------------------------------------------------------------------
#$Date: 2020-04-05 13:57:06 +0300 (Sun, 05 Apr 2020) $
#$Revision: 250321 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/14/7701454.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_7701454
loop_
_publ_author_name
'Qin, Dan'
'Zhang, Tian-Jiao'
'Ma, Cheng-Bing'
'Yang, Guo-Yu'
_publ_section_title
;
 Two novel 3D borates: porous-layer and layer-pillar frameworks.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3824
_journal_page_last               3829
_journal_paper_doi               10.1039/c9dt03867a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C36 H84 Cd4.5 Ge8 N13 O59 V12'
_chemical_formula_weight         3340.96
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-06 deposited with the CCDC.    2019-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.15(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.193(3)
_cell_length_b                   23.511(5)
_cell_length_c                   26.373(5)
_cell_measurement_reflns_used    27713
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.465
_cell_measurement_theta_min      3.025
_cell_volume                     10494(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1080
_diffrn_reflns_av_unetI/netI     0.1053
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            45848
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.466
_diffrn_reflns_theta_min         3.025
_exptl_absorpt_coefficient_mu    4.246
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2512
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.115
_exptl_crystal_description       needle
_exptl_crystal_F_000             6444
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         3.304
_refine_diff_density_min         -1.343
_refine_diff_density_rms         0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         11814
_refine_ls_number_restraints     123
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1486
_refine_ls_R_factor_gt           0.0849
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1385P)²+66.7619P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2298
_refine_ls_wR_factor_ref         0.2727
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6597
_reflns_number_total             11814
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt03867a2.cif
_cod_data_source_block           shelx_2
_cod_depositor_comments
'Adding full bibliography for 7701453--7701455.cif.'
_cod_original_cell_volume        10493(4)
_cod_original_formula_sum        'C36 H84 Cd4.50 Ge8 N13 O59 V12'
_cod_database_code               7701454
_shelx_shelxl_version_number     2014/7
_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.
;
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 -0.40542(5) 0.25641(4) 0.60525(3) 0.0443(3) Uani 1 1 d . . .
Cd2 Cd -0.78312(6) 0.18095(5) 0.49715(3) 0.0509(3) Uani 1 1 d . . .
Cd3 Cd -0.5000 -0.0838(4) 0.7500 0.064(2) Uani 0.3 2 d DS TU P
Cd33 Cd -0.5184(9) -0.0797(7) 0.7622(6) 0.068(3) Uani 0.1 1 d . U P
V1 V -0.5000 0.42429(14) 0.7500 0.0528(8) Uani 1 2 d S T P
V2 V -0.65664(15) 0.37704(11) 0.69682(8) 0.0531(6) Uani 1 1 d . . .
V3 V -0.71521(12) 0.25802(10) 0.67124(7) 0.0454(5) Uani 1 1 d . . .
V4 V -0.65285(11) 0.13923(10) 0.69082(7) 0.0413(5) Uani 1 1 d . . .
V5 V -0.66719(12) 0.16986(10) 0.79318(7) 0.0437(5) Uani 1 1 d . . .
V6 V -0.5000 0.09128(14) 0.7500 0.0410(7) Uani 1 2 d S T P
V7 V -0.55659(13) 0.34461(10) 0.62469(7) 0.0443(5) Uani 1 1 d . . .
Ge1 Ge -0.61026(7) 0.21619(6) 0.58559(4) 0.0395(3) Uani 1 1 d . . .
Ge2 Ge -0.73910(8) 0.29997(7) 0.78682(5) 0.0511(4) Uani 1 1 d . . .
Ge3 Ge -0.49391(7) 0.12323(6) 0.62834(4) 0.0419(3) Uani 1 1 d . . .
Ge4 Ge -0.37612(9) 0.39271(7) 0.67054(5) 0.0525(4) Uani 1 1 d . . .
O1 O -0.5000 0.4922(6) 0.7500 0.084(5) Uani 1 2 d S T P
O2 O -0.5871(7) 0.3810(5) 0.5730(3) 0.078(4) Uani 1 1 d . . .
O3 O -0.7192(7) 0.4261(6) 0.6718(4) 0.085(4) Uani 1 1 d . . .
O4 O -0.3743(8) 0.4592(5) 0.6393(4) 0.080(4) Uani 1 1 d . . .
O5 O -0.4630(6) 0.0582(4) 0.6069(4) 0.061(3) Uani 1 1 d . . .
O6 O -0.8402(5) 0.2898(6) 0.7802(4) 0.072(3) Uani 1 1 d . . .
O7 O -0.8019(5) 0.2595(5) 0.6385(3) 0.065(3) Uani 1 1 d . . .
O8 O -0.5507(6) 0.3937(4) 0.6844(3) 0.051(2) Uani 1 1 d . . .
O9 O -0.4404(5) 0.3454(4) 0.6351(3) 0.051(2) Uani 1 1 d . . .
O10 O -0.7373(5) 0.1301(5) 0.8069(3) 0.061(3) Uani 1 1 d . . .
O11 O -0.5000 0.0222(6) 0.7500 0.059(3) Uani 1 2 d S T P
O12 O -0.6510(5) 0.3172(4) 0.6477(3) 0.046(2) Uani 1 1 d . . .
O13 O -0.3955(6) 0.4027(4) 0.7328(3) 0.056(2) Uani 1 1 d . . .
O14 O -0.7166(6) 0.0926(5) 0.6683(4) 0.064(3) Uani 1 1 d . . .
O15 O -0.6559(5) 0.2011(4) 0.6391(3) 0.050(2) Uani 1 1 d . . .
O16 O -0.7205(6) 0.3635(5) 0.8233(3) 0.059(3) Uani 1 1 d . . .
O17 O -0.7134(6) 0.3150(4) 0.7266(3) 0.056(2) Uani 1 1 d . . .
O18 O -0.7005(5) 0.1994(4) 0.7239(3) 0.047(2) Uani 1 1 d . . .
O19 O -0.5604(5) 0.1519(4) 0.5755(3) 0.0412(19) Uani 1 1 d . . .
O20 O -0.5481(5) 0.1127(4) 0.6778(3) 0.045(2) Uani 1 1 d . . .
O21 O -0.6826(5) 0.2468(4) 0.8202(3) 0.049(2) Uani 1 1 d . . .
O22 O -0.3988(5) 0.1210(4) 0.7403(3) 0.044(2) Uani 1 1 d . . .
O23 O -0.6789(5) 0.2327(4) 0.5328(3) 0.043(2) Uani 1 1 d . . .
O24 O -0.4178(5) 0.1714(4) 0.6464(3) 0.044(2) Uani 1 1 d . . .
O25 O -0.5371(5) 0.2680(4) 0.6010(3) 0.046(2) Uani 1 1 d . . .
O1W O -0.5000 0.254(2) 0.7500 0.31(2) Uani 1 2 d S TU P
O2W O -0.5049(17) 0.4834(14) 0.5601(11) 0.243(12) Uani 1 1 d . U .
O3W O -0.3256(17) 0.0184(13) 0.6617(11) 0.240(12) Uani 1 1 d . U .
O4W O -0.3564(17) 0.5555(14) 0.7054(10) 0.238(12) Uani 1 1 d . U .
O5W O -0.389(4) 0.422(3) 0.311(2) 0.24(2) Uani 0.5 1 d . U P
O6W O -0.536(2) 0.1403(17) 0.4756(14) 0.306(17) Uani 1 1 d . U .
O7W O -0.882(3) 0.193(2) 0.7394(18) 0.187(17) Uani 0.5 1 d . U P
N4 N -0.7574(10) 0.0934(5) 0.5429(5) 0.073(4) Uani 1 1 d . . .
N3 N -0.7214(8) 0.1286(5) 0.4446(4) 0.068(4) Uani 1 1 d . . .
H3B H -0.7495 0.1292 0.4129 0.081 Uiso 1 1 calc R U .
H3C H -0.6742 0.1437 0.4435 0.081 Uiso 1 1 calc R U .
N2 N -0.3936(7) 0.3058(6) 0.5289(4) 0.057(3) Uani 1 1 d . . .
N1 N -0.3508(6) 0.1958(5) 0.5480(4) 0.050(3) Uani 1 1 d . . .
C5 C -0.3470(8) 0.2157(7) 0.5012(5) 0.056(4) Uani 1 1 d . . .
C10 C -0.4142(9) 0.3597(9) 0.5215(5) 0.070(5) Uani 1 1 d . . .
H10A H -0.4298 0.3807 0.5479 0.084 Uiso 1 1 calc R U .
C6 C -0.3703(8) 0.2749(8) 0.4903(4) 0.058(4) Uani 1 1 d . . .
N5 N -0.8896(9) 0.1687(9) 0.5393(7) 0.119(7) Uani 1 1 d . . .
H5A H -0.8975 0.2004 0.5561 0.143 Uiso 1 1 calc R U .
H5B H -0.9331 0.1614 0.5165 0.143 Uiso 1 1 calc R U .
C101 C -0.3390(12) 0.2688(11) 0.4035(6) 0.093(6) Uani 1 1 d . U .
H10B H -0.3360 0.2849 0.3717 0.112 Uiso 1 1 calc R U .
C8 C -0.3875(11) 0.3548(9) 0.4346(6) 0.077(5) Uani 1 1 d . . .
H8A H -0.3846 0.3718 0.4031 0.092 Uiso 1 1 calc R U .
C9 C -0.4123(11) 0.3859(9) 0.4714(7) 0.092(6) Uani 1 1 d . . .
H9A H -0.4279 0.4235 0.4652 0.110 Uiso 1 1 calc R U .
C16 C -0.8727(11) 0.1213(11) 0.5756(7) 0.099(8) Uani 1 1 d . . .
H16A H -0.8383 0.1341 0.6066 0.118 Uiso 1 1 calc R U .
H16B H -0.9215 0.1078 0.5850 0.118 Uiso 1 1 calc R U .
C7 C -0.3671(9) 0.3005(8) 0.4420(5) 0.065(4) Uani 1 1 d . . .
C4 C -0.3190(10) 0.1846(9) 0.4634(5) 0.071(5) Uani 1 1 d . . .
C1 C -0.3275(10) 0.1446(7) 0.5574(6) 0.069(4) Uani 1 1 d . . .
H1A H -0.3293 0.1294 0.5897 0.083 Uiso 1 1 calc R U .
C100 C -0.3168(14) 0.2152(11) 0.4140(6) 0.100(7) Uani 1 1 d . U .
H10C H -0.2983 0.1950 0.3883 0.120 Uiso 1 1 calc R U .
C3 C -0.2964(12) 0.1286(9) 0.4748(7) 0.083(5) Uani 1 1 d . . .
H3A H -0.2800 0.1054 0.4501 0.100 Uiso 1 1 calc R U .
C2 C -0.2987(11) 0.1097(8) 0.5202(6) 0.077(5) Uani 1 1 d . . .
H2A H -0.2814 0.0729 0.5290 0.093 Uiso 1 1 calc R U .
C15 C -0.8346(16) 0.0748(9) 0.5524(7) 0.116(10) Uani 1 1 d . . .
H15A H -0.8674 0.0635 0.5202 0.140 Uiso 1 1 calc R U .
H15B H -0.8283 0.0423 0.5753 0.140 Uiso 1 1 calc R U .
C14 C -0.7180(18) 0.0573(14) 0.5142(9) 0.148(10) Uani 1 1 d D U .
H14A H -0.7432 0.0204 0.5137 0.178 Uiso 1 1 calc R U .
H14B H -0.6646 0.0528 0.5331 0.178 Uiso 1 1 calc R U .
C13 C -0.7116(16) 0.0706(12) 0.4622(9) 0.126(8) Uani 1 1 d D U .
H13A H -0.6600 0.0580 0.4569 0.152 Uiso 1 1 calc R U .
H13B H -0.7504 0.0478 0.4399 0.152 Uiso 1 1 calc R U .
N7 N -0.4997(17) -0.0594(14) 0.8329(5) 0.147(14) Uani 0.5 1 d D U P
C20 C -0.536(3) -0.1561(16) 0.8465(13) 0.144(16) Uani 0.5 1 d D U P
H20A H -0.5849 -0.1745 0.8514 0.173 Uiso 0.5 1 calc R U P
H20B H -0.4928 -0.1755 0.8681 0.173 Uiso 0.5 1 calc R U P
N8 N -0.3725(8) -0.0601(15) 0.7795(9) 0.101(10) Uani 0.5 1 d D U P
C17 C -0.3601(14) -0.0408(18) 0.8320(9) 0.100(11) Uani 0.5 1 d D U P
H17A H -0.3530 0.0001 0.8319 0.120 Uiso 0.5 1 calc R U P
H17B H -0.3109 -0.0572 0.8497 0.120 Uiso 0.5 1 calc R U P
N6 N -0.528(3) -0.1621(10) 0.7934(14) 0.166(15) Uani 0.5 1 d D U P
C19 C -0.538(4) -0.0980(18) 0.8630(19) 0.19(2) Uani 0.5 1 d D U P
H19A H -0.5120 -0.0954 0.8987 0.227 Uiso 0.5 1 calc R U P
H19B H -0.5923 -0.0862 0.8611 0.227 Uiso 0.5 1 calc R U P
C18 C -0.4208(19) -0.053(3) 0.8617(7) 0.158(17) Uani 0.5 1 d D U P
H18A H -0.4067 -0.0885 0.8805 0.190 Uiso 0.5 1 calc R U P
H18B H -0.4211 -0.0234 0.8868 0.190 Uiso 0.5 1 calc R U P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O25 Cd1 O21 124.3(3) . 2_456
O25 Cd1 O24 87.3(3) . .
O21 Cd1 O24 67.0(3) 2_456 .
O25 Cd1 O9 66.2(3) . .
O21 Cd1 O9 88.2(3) 2_456 .
O24 Cd1 O9 124.4(3) . .
O25 Cd1 N2 97.7(4) . .
O21 Cd1 N2 130.0(4) 2_456 .
O24 Cd1 N2 148.9(4) . .
O9 Cd1 N2 85.1(4) . .
O25 Cd1 N1 122.8(3) . .
O21 Cd1 N1 102.2(3) 2_456 .
O24 Cd1 N1 81.9(3) . .
O9 Cd1 N1 153.6(3) . .
N2 Cd1 N1 69.6(4) . .
O23 Cd2 O23 79.4(3) . 7_356
O23 Cd2 N3 97.3(4) . .
O23 Cd2 N3 114.8(4) 7_356 .
O23 Cd2 N5 120.5(6) . .
O23 Cd2 N5 94.3(5) 7_356 .
N3 Cd2 N5 136.3(7) . .
O23 Cd2 N4 101.1(4) . .
O23 Cd2 N4 168.2(4) 7_356 .
N3 Cd2 N4 77.0(4) . .
N5 Cd2 N4 75.1(6) . .
O23 Cd2 Cd2 39.7(2) . 7_356
O23 Cd2 Cd2 39.7(2) 7_356 7_356
N3 Cd2 Cd2 110.8(4) . 7_356
N5 Cd2 Cd2 112.3(6) . 7_356
N4 Cd2 Cd2 139.6(4) . 7_356
Cd33 Cd3 N7 133(2) 2_456 .
Cd33 Cd3 N7 38.8(18) 2_456 2_456
N7 Cd3 N7 150.6(18) . 2_456
Cd33 Cd3 N8 114.7(19) 2_456 2_456
N7 Cd3 N8 96.2(9) . 2_456
N7 Cd3 N8 76.6(7) 2_456 2_456
Cd33 Cd3 N8 59.2(17) 2_456 .
N7 Cd3 N8 76.6(7) . .
N7 Cd3 N8 96.2(9) 2_456 .
N8 Cd3 N8 151.5(19) 2_456 .
Cd33 Cd3 N6 67(3) 2_456 2_456
N7 Cd3 N6 137.0(15) . 2_456
N7 Cd3 N6 71.4(11) 2_456 2_456
N8 Cd3 N6 107.6(16) 2_456 2_456
N8 Cd3 N6 95.6(16) . 2_456
Cd33 Cd3 N6 134(3) 2_456 .
N7 Cd3 N6 71.4(11) . .
N7 Cd3 N6 137.0(15) 2_456 .
N8 Cd3 N6 95.6(16) 2_456 .
N8 Cd3 N6 107.6(16) . .
N6 Cd3 N6 71.1(19) 2_456 .
Cd33 Cd3 O11 79(3) 2_456 .
N7 Cd3 O11 75.3(9) . .
N7 Cd3 O11 75.3(9) 2_456 .
N8 Cd3 O11 75.8(9) 2_456 .
N8 Cd3 O11 75.8(9) . .
N6 Cd3 O11 144.5(9) 2_456 .
N6 Cd3 O11 144.5(9) . .
Cd33 Cd33 N7 129(2) 2_456 .
Cd33 Cd33 N8 106.5(18) 2_456 2_456
N7 Cd33 N8 116.8(13) . 2_456
Cd33 Cd33 N6 110.9(13) 2_456 .
N7 Cd33 N6 81.9(14) . .
N8 Cd33 N6 106.8(19) 2_456 .
Cd33 Cd33 O11 78.5(4) 2_456 .
N7 Cd33 O11 83.1(12) . .
N8 Cd33 O11 80.6(11) 2_456 .
N6 Cd33 O11 165.0(13) . .
Cd33 Cd33 N8 51.6(15) 2_456 .
N7 Cd33 N8 77.5(10) . .
N8 Cd33 N8 147.7(16) 2_456 .
N6 Cd33 N8 103.7(18) . .
O11 Cd33 N8 72.3(9) . .
Cd33 Cd33 N7 34.2(14) 2_456 2_456
N7 Cd33 N7 150.0(18) . 2_456
N8 Cd33 N7 72.4(8) 2_456 2_456
N6 Cd33 N7 124.5(16) . 2_456
O11 Cd33 N7 69.9(9) . 2_456
N8 Cd33 N7 81.8(8) . 2_456
Cd33 Cd33 N6 48.8(10) 2_456 2_456
N7 Cd33 N6 135.8(17) . 2_456
N8 Cd33 N6 101.7(16) 2_456 2_456
N6 Cd33 N6 66.1(18) . 2_456
O11 Cd33 N6 126.1(11) . 2_456
N8 Cd33 N6 81.2(14) . 2_456
N7 Cd33 N6 60.2(10) 2_456 2_456
O1 V1 O8 111.8(3) . 2_456
O1 V1 O8 111.8(3) . .
O8 V1 O8 136.3(6) 2_456 .
O1 V1 O13 104.7(3) . 2_456
O8 V1 O13 89.1(4) 2_456 2_456
O8 V1 O13 80.0(4) . 2_456
O1 V1 O13 104.7(3) . .
O8 V1 O13 80.0(4) 2_456 .
O8 V1 O13 89.1(4) . .
O13 V1 O13 150.5(6) 2_456 .
O1 V1 V2 111.58(7) . 2_456
O8 V1 V2 39.1(3) 2_456 2_456
O8 V1 V2 120.2(3) . 2_456
O13 V1 V2 124.5(3) 2_456 2_456
O13 V1 V2 41.1(2) . 2_456
O1 V1 V2 111.58(7) . .
O8 V1 V2 120.2(3) 2_456 .
O8 V1 V2 39.1(3) . .
O13 V1 V2 41.1(2) 2_456 .
O13 V1 V2 124.5(3) . .
V2 V1 V2 136.85(15) 2_456 .
O3 V2 O12 110.6(5) . .
O3 V2 O8 111.0(6) . .
O12 V2 O8 82.8(4) . .
O3 V2 O17 110.1(6) . .
O12 V2 O17 79.4(4) . .
O8 V2 O17 138.7(4) . .
O3 V2 O13 108.4(5) . 2_456
O12 V2 O13 140.8(4) . 2_456
O8 V2 O13 79.4(4) . 2_456
O17 V2 O13 91.5(4) . 2_456
O3 V2 V7 110.3(4) . .
O12 V2 V7 42.0(3) . .
O8 V2 V7 42.0(2) . .
O17 V2 V7 117.2(3) . .
O13 V2 V7 117.9(3) 2_456 .
O3 V2 V3 113.3(5) . .
O12 V2 V3 39.2(3) . .
O8 V2 V3 115.8(3) . .
O17 V2 V3 40.5(3) . .
O13 V2 V3 124.3(3) 2_456 .
V7 V2 V3 79.69(8) . .
O3 V2 V1 113.4(5) . .
O12 V2 V1 115.8(3) . .
O8 V2 V1 38.7(2) . .
O17 V2 V1 123.0(3) . .
O13 V2 V1 40.8(3) 2_456 .
V7 V2 V1 79.45(8) . .
V3 V2 V1 132.97(11) . .
O7 V3 O18 113.3(5) . .
O7 V3 O12 110.0(5) . .
O18 V3 O12 136.6(4) . .
O7 V3 O15 106.8(5) . .
O18 V3 O15 79.2(3) . .
O12 V3 O15 89.1(4) . .
O7 V3 O17 106.2(5) . .
O18 V3 O17 88.3(4) . .
O12 V3 O17 79.3(4) . .
O15 V3 O17 147.0(4) . .
O7 V3 V4 112.7(4) . .
O18 V3 V4 38.7(2) . .
O12 V3 V4 121.0(3) . .
O15 V3 V4 40.8(2) . .
O17 V3 V4 123.0(3) . .
O7 V3 V2 110.3(4) . .
O18 V3 V2 120.2(3) . .
O12 V3 V2 38.7(2) . .
O15 V3 V2 123.5(3) . .
O17 V3 V2 40.9(3) . .
V4 V3 V2 136.95(9) . .
O14 V4 O18 110.9(5) . .
O14 V4 O22 111.9(5) . 2_456
O18 V4 O22 84.1(3) . 2_456
O14 V4 O15 108.4(5) . .
O18 V4 O15 79.1(4) . .
O22 V4 O15 139.6(4) 2_456 .
O14 V4 O20 107.7(5) . .
O18 V4 O20 141.3(4) . .
O22 V4 O20 79.2(3) 2_456 .
O15 V4 O20 91.5(4) . .
O14 V4 V5 111.1(4) . .
O18 V4 V5 42.9(2) . .
O22 V4 V5 42.6(3) 2_456 .
O15 V4 V5 118.0(3) . .
O20 V4 V5 118.4(2) . .
O14 V4 V3 112.0(4) . .
O18 V4 V3 39.2(2) . .
O22 V4 V3 117.4(3) 2_456 .
O15 V4 V3 40.2(2) . .
O20 V4 V3 124.6(3) . .
V5 V4 V3 80.79(8) . .
O14 V4 V6 114.5(4) . .
O18 V4 V6 116.2(2) . .
O22 V4 V6 38.4(2) 2_456 .
O15 V4 V6 122.8(3) . .
O20 V4 V6 40.9(2) . .
V5 V4 V6 79.49(7) . .
V3 V4 V6 133.31(10) . .
O10 V5 O22 106.2(5) . 2_456
O10 V5 O18 108.0(4) . .
O22 V5 O18 83.3(3) 2_456 .
O10 V5 O24 107.8(4) . 2_456
O22 V5 O24 88.2(3) 2_456 2_456
O18 V5 O24 144.1(4) . 2_456
O10 V5 O21 107.2(5) . .
O22 V5 O21 146.5(4) 2_456 .
O18 V5 O21 88.6(4) . .
O24 V5 O21 79.6(4) 2_456 .
O10 V5 V4 105.0(4) . .
O22 V5 V4 42.4(2) 2_456 .
O18 V5 V4 42.2(3) . .
O24 V5 V4 126.7(3) 2_456 .
O21 V5 V4 127.7(3) . .
O11 V6 O22 111.2(3) . .
O11 V6 O22 111.2(3) . 2_456
O22 V6 O22 137.6(6) . 2_456
O11 V6 O20 104.6(3) . 2_456
O22 V6 O20 78.7(3) . 2_456
O22 V6 O20 90.8(3) 2_456 2_456
O11 V6 O20 104.6(3) . .
O22 V6 O20 90.8(3) . .
O22 V6 O20 78.7(3) 2_456 .
O20 V6 O20 150.9(5) 2_456 .
O11 V6 V4 111.86(7) . .
O22 V6 V4 121.1(3) . .
O22 V6 V4 38.2(2) 2_456 .
O20 V6 V4 124.9(3) 2_456 .
O20 V6 V4 40.6(2) . .
O11 V6 V4 111.86(7) . 2_456
O22 V6 V4 38.2(2) . 2_456
O22 V6 V4 121.1(3) 2_456 2_456
O20 V6 V4 40.6(2) 2_456 2_456
O20 V6 V4 124.9(3) . 2_456
V4 V6 V4 136.28(14) . 2_456
O2 V7 O8 109.4(5) . .
O2 V7 O12 105.9(5) . .
O8 V7 O12 82.6(4) . .
O2 V7 O25 105.5(5) . .
O8 V7 O25 145.1(4) . .
O12 V7 O25 89.7(4) . .
O2 V7 O9 106.4(5) . .
O8 V7 O9 88.5(4) . .
O12 V7 O9 147.6(4) . .
O25 V7 O9 80.0(4) . .
O2 V7 V2 105.9(4) . .
O8 V7 V2 42.2(3) . .
O12 V7 V2 41.6(3) . .
O25 V7 V2 127.6(3) . .
O9 V7 V2 127.9(3) . .
O23 Ge1 O25 113.5(4) . .
O23 Ge1 O15 110.9(4) . .
O25 Ge1 O15 110.9(4) . .
O23 Ge1 O19 110.7(4) . .
O25 Ge1 O19 106.3(4) . .
O15 Ge1 O19 103.9(4) . .
O21 Ge2 O6 114.5(5) . .
O21 Ge2 O17 113.4(4) . .
O6 Ge2 O17 110.1(4) . .
O21 Ge2 O16 107.6(4) . .
O6 Ge2 O16 104.7(5) . .
O17 Ge2 O16 105.7(5) . .
O24 Ge3 O5 113.8(4) . .
O24 Ge3 O20 111.4(4) . .
O5 Ge3 O20 110.5(5) . .
O24 Ge3 O19 108.6(4) . .
O5 Ge3 O19 105.6(4) . .
O20 Ge3 O19 106.6(4) . .
O9 Ge4 O13 112.7(4) . .
O9 Ge4 O4 112.3(5) . .
O13 Ge4 O4 109.9(5) . .
O9 Ge4 O16 107.5(4) . 2_456
O13 Ge4 O16 107.2(4) . 2_456
O4 Ge4 O16 106.9(5) . 2_456
V1 O8 V7 153.9(5) . .
V1 O8 V2 102.2(4) . .
V7 O8 V2 95.8(4) . .
Ge4 O9 V7 128.3(5) . .
Ge4 O9 Cd1 125.4(5) . .
V7 O9 Cd1 105.0(4) . .
V6 O11 Cd33 168.5(4) . .
V6 O11 Cd33 168.5(4) . 2_456
Cd33 O11 Cd33 23.1(8) . 2_456
V6 O11 Cd3 180.0 . .
Cd33 O11 Cd3 11.5(4) . .
Cd33 O11 Cd3 11.5(4) 2_456 .
V2 O12 V7 96.4(4) . .
V2 O12 V3 102.1(4) . .
V7 O12 V3 152.9(5) . .
Ge4 O13 V1 125.2(5) . .
Ge4 O13 V2 134.5(6) . 2_456
V1 O13 V2 98.0(3) . 2_456
Ge1 O15 V3 123.0(5) . .
Ge1 O15 V4 137.2(5) . .
V3 O15 V4 99.0(3) . .
Ge2 O16 Ge4 116.8(5) . 2_456
Ge2 O17 V3 123.9(6) . .
Ge2 O17 V2 136.2(6) . .
V3 O17 V2 98.7(4) . .
V4 O18 V3 102.1(3) . .
V4 O18 V5 94.9(4) . .
V3 O18 V5 154.9(5) . .
Ge3 O19 Ge1 117.8(4) . .
Ge3 O20 V4 134.5(5) . .
Ge3 O20 V6 124.0(4) . .
V4 O20 V6 98.6(3) . .
Ge2 O21 V5 125.3(4) . .
Ge2 O21 Cd1 126.8(5) . 2_456
V5 O21 Cd1 106.9(4) . 2_456
V4 O22 V6 103.4(3) 2_456 .
V4 O22 V5 95.1(4) 2_456 2_456
V6 O22 V5 152.8(5) . 2_456
Ge1 O23 Cd2 127.6(4) . .
Ge1 O23 Cd2 127.8(4) . 7_356
Cd2 O23 Cd2 100.6(3) . 7_356
Ge3 O24 V5 129.0(5) . 2_456
Ge3 O24 Cd1 124.5(4) . .
V5 O24 Cd1 106.3(4) 2_456 .
Ge1 O25 V7 124.1(4) . .
Ge1 O25 Cd1 126.9(5) . .
V7 O25 Cd1 108.7(4) . .
C14 N4 C15 117.1(19) . .
C14 N4 Cd2 108.4(13) . .
C15 N4 Cd2 104.5(12) . .
C13 N3 Cd2 111.1(12) . .
C10 N2 C6 120.4(12) . .
C10 N2 Cd1 122.3(9) . .
C6 N2 Cd1 117.1(10) . .
C1 N1 C5 116.3(13) . .
C1 N1 Cd1 125.8(9) . .
C5 N1 Cd1 117.8(10) . .
N1 C5 C4 124.1(16) . .
N1 C5 C6 117.4(12) . .
C4 C5 C6 118.4(13) . .
N2 C10 C9 119.2(16) . .
N2 C6 C7 120.5(16) . .
N2 C6 C5 117.6(11) . .
C7 C6 C5 121.8(13) . .
C16 N5 Cd2 108.9(12) . .
C100 C101 C7 118.1(16) . .
C7 C8 C9 121.7(14) . .
C8 C9 C10 119.0(18) . .
C15 C16 N5 110.3(16) . .
C8 C7 C101 121.1(16) . .
C8 C7 C6 119.2(15) . .
C101 C7 C6 119.7(17) . .
C5 C4 C3 117.6(15) . .
C5 C4 C100 116.0(18) . .
C3 C4 C100 126.4(15) . .
N1 C1 C2 122.8(15) . .
C101 C100 C4 126.0(16) . .
C2 C3 C4 118.4(16) . .
C3 C2 C1 120.7(18) . .
C16 C15 N4 109.6(15) . .
N4 C14 C13 121(2) . .
N3 C13 C14 119(2) . .
C19 N7 C18 104(3) . .
C19 N7 Cd33 112(2) . .
C18 N7 Cd33 121.6(11) . .
C19 N7 Cd3 117(2) . .
C18 N7 Cd3 112.2(9) . .
Cd33 N7 Cd3 9.5(5) . .
C19 N7 Cd33 123.8(19) . 2_456
C18 N7 Cd33 105.3(9) . 2_456
Cd33 N7 Cd33 16.8(8) . 2_456
Cd3 N7 Cd33 8.0(4) . 2_456
C19 C20 N6 113.4(11) . .
C17 N8 Cd33 123.7(11) . 2_456
C17 N8 Cd3 112.4(9) . .
Cd33 N8 Cd3 12.0(4) 2_456 .
C17 N8 Cd33 102.0(9) . .
Cd33 N8 Cd33 21.9(8) 2_456 .
Cd3 N8 Cd33 10.4(4) . .
N8 C17 C18 117.3(13) . .
C20 N6 Cd33 108.4(16) . .
C20 N6 Cd3 118.6(16) . .
Cd33 N6 Cd3 12.5(5) . .
C20 N6 Cd33 124.2(17) . 2_456
Cd33 N6 Cd33 20.3(7) . 2_456
Cd3 N6 Cd33 7.8(5) . 2_456
C20 C19 N7 113.5(11) . .
N7 C18 C17 116.0(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O25 2.264(8) .
Cd1 O21 2.271(8) 2_456
Cd1 O24 2.303(9) .
Cd1 O9 2.350(10) .
Cd1 N2 2.364(11) .
Cd1 N1 2.385(11) .
Cd2 O23 2.232(8) .
Cd2 O23 2.234(8) 7_356
Cd2 N3 2.254(12) .
Cd2 N5 2.320(14) .
Cd2 N4 2.387(12) .
Cd2 Cd2 3.435(2) 7_356
Cd3 Cd33 0.498(16) 2_456
Cd3 N7 2.258(10) .
Cd3 N7 2.258(10) 2_456
Cd3 N8 2.262(10) 2_456
Cd3 N8 2.262(10) .
Cd3 N6 2.261(10) 2_456
Cd3 N6 2.261(10) .
Cd3 O11 2.493(16) .
Cd33 Cd33 0.98(3) 2_456
Cd33 N7 1.895(18) .
Cd33 N8 2.052(18) 2_456
Cd33 N6 2.12(3) .
Cd33 O11 2.45(2) .
Cd33 N8 2.511(19) .
Cd33 N7 2.62(2) 2_456
Cd33 N6 2.63(2) 2_456
V1 O1 1.598(16) .
V1 O8 1.934(8) 2_456
V1 O8 1.934(8) .
V1 O13 1.994(10) 2_456
V1 O13 1.995(10) .
V1 V2 3.020(3) 2_456
V1 V2 3.020(3) .
V2 O3 1.633(12) .
V2 O12 1.925(8) .
V2 O8 1.947(9) .
V2 O17 1.992(10) .
V2 O13 2.006(8) 2_456
V2 V7 2.883(3) .
V2 V3 3.010(4) .
V3 O7 1.586(9) .
V3 O18 1.941(9) .
V3 O12 1.944(9) .
V3 O15 1.964(9) .
V3 O17 1.977(10) .
V3 V4 3.003(3) .
V4 O14 1.589(10) .
V4 O18 1.920(9) .
V4 O22 1.925(7) 2_456
V4 O15 1.987(9) .
V4 O20 1.992(9) .
V4 V5 2.846(3) .
V4 V6 3.028(2) .
V5 O10 1.617(9) .
V5 O22 1.934(9) 2_456
V5 O18 1.944(8) .
V5 O24 1.964(8) 2_456
V5 O21 1.979(10) .
V6 O11 1.623(14) .
V6 O22 1.933(8) .
V6 O22 1.933(8) 2_456
V6 O20 2.003(8) 2_456
V6 O20 2.003(8) .
V6 V4 3.028(2) 2_456
V7 O2 1.616(9) .
V7 O8 1.940(8) .
V7 O12 1.941(9) .
V7 O25 1.955(9) .
V7 O9 1.968(9) .
Ge1 O23 1.703(7) .
Ge1 O25 1.746(8) .
Ge1 O15 1.768(8) .
Ge1 O19 1.781(8) .
Ge2 O21 1.726(9) .
Ge2 O6 1.732(9) .
Ge2 O17 1.758(8) .
Ge2 O16 1.775(10) .
Ge3 O24 1.731(9) .
Ge3 O5 1.745(10) .
Ge3 O20 1.749(8) .
Ge3 O19 1.772(7) .
Ge4 O9 1.723(9) .
Ge4 O13 1.748(8) .
Ge4 O4 1.769(11) .
Ge4 O16 1.777(11) 2_456
O11 Cd33 2.45(2) 2_456
O13 V2 2.006(8) 2_456
O16 Ge4 1.777(11) 2_456
O21 Cd1 2.271(8) 2_456
O22 V4 1.925(7) 2_456
O22 V5 1.934(9) 2_456
O23 Cd2 2.234(8) 7_356
O24 V5 1.965(8) 2_456
N4 C14 1.39(3) .
N4 C15 1.46(3) .
N3 C13 1.44(3) .
N2 C10 1.32(2) .
N2 C6 1.367(18) .
N1 C1 1.280(19) .
N1 C5 1.332(16) .
C5 C4 1.387(19) .
C5 C6 1.46(2) .
C10 C9 1.46(2) .
C6 C7 1.417(18) .
N5 C16 1.47(2) .
C101 C100 1.33(3) .
C101 C7 1.41(2) .
C8 C7 1.33(2) .
C8 C9 1.34(3) .
C16 C15 1.46(3) .
C4 C3 1.39(3) .
C4 C100 1.49(2) .
C1 C2 1.43(2) .
C3 C2 1.28(2) .
C14 C13 1.429(10) .
N7 C19 1.436(10) .
N7 C18 1.440(10) .
N7 Cd33 2.62(2) 2_456
C20 C19 1.435(10) .
C20 N6 1.441(10) .
N8 C17 1.436(10) .
N8 Cd33 2.052(18) 2_456
C17 C18 1.442(10) .
N6 Cd33 2.63(2) 2_456
