#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:14:48 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179368 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/65/4326525.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_4326525
loop_
_publ_author_name
'Shiliang Huang'
'Kirsten Christensen'
'Maxim V. Peskov'
'Sihai Yang'
'Kuo Li'
'Xiaodong Zou'
'Junliang Sun'
_publ_section_title
;
 Two Open-Framework Germanates with Nickel Complexes Incorporated into the
 Framework
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9921
_journal_page_last               9923
_journal_paper_doi               10.1021/ic2013478
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety
'C4 H21.87 Ge22 N4 Ni O51, 2(C2 H10 N2), 2(C2 H9 N2), 9.04(H2 O)'
_chemical_formula_sum            'C12 H77.95 Ge22 N12 Ni O60.04'
_chemical_formula_weight         3007.14
_chemical_name_common            SUT-1b
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.228(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8907(2)
_cell_length_b                   30.9833(5)
_cell_length_c                   20.7890(5)
_cell_measurement_reflns_used    19254
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.6
_cell_measurement_theta_min      1.2
_cell_volume                     6942.6(2)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
        (compiled Dec  8 2009,17:31:18)
;
_computing_data_collection
;
        CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
        (compiled Dec  8 2009,17:31:18)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Diamond Light Source Beamline I19'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0652
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            64269
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    8.754
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            lilac
_exptl_crystal_density_diffrn    2.877
_exptl_crystal_description       'Plate Crystal'
_exptl_crystal_F_000             5785
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.555
_refine_diff_density_min         -1.495
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1000
_refine_ls_number_reflns         13967
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0467P)²+28.5173P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1209
_reflns_number_gt                11735
_reflns_number_total             13967
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2013478_si_004_2.cif
_cod_data_source_block           sut-2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4326525
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.40771(5) 0.209308(15) 0.14895(3) 0.00501(12) Uani 1 1 d . . .
Ge2 Ge 0.40743(5) 0.210982(15) 0.64978(3) 0.00510(12) Uani 1 1 d . . .
Ge3 Ge 0.57980(5) 0.172080(15) 0.25839(3) 0.00538(12) Uani 1 1 d . . .
Ge4 Ge 0.58357(5) 0.174722(16) 0.75774(3) 0.00581(12) Uani 1 1 d . . .
Ge5 Ge 0.39096(5) 0.158185(16) 0.01833(3) 0.00710(12) Uani 1 1 d . . .
Ge6 Ge 0.37983(5) 0.159293(16) 0.51926(3) 0.00675(12) Uani 1 1 d . . .
Ge7 Ge 0.68615(5) 0.082262(16) 0.24330(3) 0.00719(13) Uani 1 1 d . . .
Ge8 Ge 0.69326(5) 0.084608(16) 0.74181(3) 0.00762(13) Uani 1 1 d . . .
Ge9 Ge 0.46262(5) 0.114583(16) 0.15287(3) 0.00624(12) Uani 1 1 d . . .
Ge10 Ge 0.46692(5) 0.117120(16) 0.65363(3) 0.00636(12) Uani 1 1 d . . .
Ge11 Ge 0.15316(5) 0.237386(16) 0.19670(3) 0.00608(12) Uani 1 1 d . . .
Ge12 Ge 0.65491(5) 0.260618(16) 0.19810(3) 0.00578(12) Uani 1 1 d . . .
Ge13 Ge 0.30373(5) 0.154039(15) 0.24359(3) 0.00522(12) Uani 1 1 d . . .
Ge14 Ge 0.30935(5) 0.156839(16) 0.74511(3) 0.00582(12) Uani 1 1 d . . .
Ge15 Ge 0.28411(5) 0.056203(16) 0.21593(3) 0.00773(13) Uani 1 1 d . . .
Ge16 Ge 0.28931(5) 0.058823(16) 0.71806(3) 0.00797(13) Uani 1 1 d . . .
Ge17 Ge 0.49723(5) 0.048094(16) 0.33906(3) 0.00757(13) Uani 1 1 d . . .
Ge18 Ge 0.50621(5) 0.049549(16) 0.83835(3) 0.00818(13) Uani 1 1 d . . .
Ge19 Ge 0.45807(5) 0.146769(16) 0.37768(3) 0.00671(12) Uani 1 1 d . . .
Ge20 Ge 0.47110(5) 0.148566(16) 0.87797(3) 0.00700(12) Uani 1 1 d . . .
Ge21 Ge 0.89861(5) 0.023948(19) 0.30735(3) 0.01147(16) Uani 0.9357(10) 1 d P .
1
Ge22 Ge 0.08734(5) -0.015621(18) 0.22778(3) 0.01160(16) Uani 0.9357(10) 1 d P .
1
Ge23 Ge 0.9027(8) 0.0289(3) 0.8144(5) 0.01147(16) Uani 0.0643(10) 1 d PD . 2
Ge24 Ge 0.0861(8) -0.0104(3) 0.7316(6) 0.01160(16) Uani 0.0643(10) 1 d PD . 2
Ni1 Ni 0.5000 0.0000 1.0000 0.0134(2) Uani 1 2 d S . .
N1A N 0.3486(5) 0.04135(16) 0.9865(3) 0.0228(12) Uani 1 1 d . . .
H1N1 H 0.3465 0.0571 1.0227 0.027 Uiso 1 1 calc R . .
H1N2 H 0.3559 0.0596 0.9536 0.027 Uiso 1 1 calc R . .
N1B N 0.3670(5) -0.04608(16) 0.9698(3) 0.0199(11) Uani 1 1 d . . .
H1N3 H 0.3955 -0.0646 0.9420 0.024 Uiso 1 1 calc R . .
H1N4 H 0.3484 -0.0611 1.0041 0.024 Uiso 1 1 calc R . .
C1A C 0.2340(7) 0.0167(3) 0.9718(6) 0.063(3) Uani 1 1 d . . .
H1C1 H 0.1722 0.0342 0.9454 0.075 Uiso 1 1 calc R . .
H1C2 H 0.2027 0.0097 1.0119 0.075 Uiso 1 1 calc R . .
C1B C 0.2540(8) -0.0232(3) 0.9369(6) 0.064(3) Uani 1 1 d . . .
H1C3 H 0.2644 -0.0165 0.8924 0.077 Uiso 1 1 calc R . .
H1C4 H 0.1821 -0.0419 0.9359 0.077 Uiso 1 1 calc R . .
Ni2 Ni 0.5000 0.0000 0.5000 0.0099(2) Uani 1 2 d S . .
N2A N 0.3443(4) 0.03986(14) 0.4924(3) 0.0165(11) Uani 1 1 d . . .
H2N1 H 0.3518 0.0587 0.5258 0.020 Uiso 1 1 calc R . .
H2N2 H 0.3370 0.0549 0.4551 0.020 Uiso 1 1 calc R . .
N2B N 0.6325(4) 0.04777(15) 0.5259(2) 0.0137(10) Uani 1 1 d U . .
H2N3 H 0.6374 0.0652 0.4917 0.016 Uiso 1 1 calc R . .
H2N4 H 0.6108 0.0638 0.5585 0.016 Uiso 1 1 calc R . .
C2A C 0.2328(6) 0.0124(2) 0.4937(3) 0.0239(14) Uani 1 1 d . . .
H2C1 H 0.1586 0.0282 0.4763 0.029 Uiso 1 1 calc R . .
H2C2 H 0.2260 0.0041 0.5381 0.029 Uiso 1 1 calc R . .
C2B C 0.7540(6) 0.0271(2) 0.5467(4) 0.0261(15) Uani 1 1 d . . .
H2C3 H 0.7607 0.0191 0.5922 0.031 Uiso 1 1 calc R . .
H2C4 H 0.8201 0.0474 0.5419 0.031 Uiso 1 1 calc R . .
O1 O 0.5518(3) 0.16966(11) 0.16478(18) 0.0071(7) Uani 1 1 d . . .
O2 O 0.3698(3) 0.06780(11) 0.6528(2) 0.0113(8) Uani 1 1 d . . .
O3 O 0.2220(3) 0.10577(11) 0.74165(19) 0.0091(8) Uani 1 1 d . . .
O4 O 0.6684(3) 0.31079(11) 0.23589(18) 0.0084(7) Uani 1 1 d . . .
O5 O 0.3261(3) 0.15979(11) 0.83474(19) 0.0092(8) Uani 1 1 d . . .
O6 O 0.6401(3) 0.05364(11) 0.8029(2) 0.0117(8) Uani 1 1 d . . .
O7 O 0.7177(3) 0.13602(11) 0.26533(19) 0.0095(8) Uani 1 1 d . . .
O8 O 0.3943(3) 0.20669(11) 0.06050(18) 0.0084(7) Uani 1 1 d . . .
O9 O 0.5055(3) 0.25772(11) 0.15539(18) 0.0068(7) Uani 1 1 d . . .
O10 O 0.3233(3) 0.15565(11) 0.65359(19) 0.0080(7) Uani 1 1 d . . .
O11 O 0.5814(3) 0.17125(11) 0.34711(19) 0.0091(8) Uani 1 1 d . . .
O12 O 0.2441(4) 0.14434(12) -0.0226(2) 0.0153(9) Uani 1 1 d . . .
HO12 H 0.2191 0.1259 -0.0554 0.018 Uiso 1 1 d R . .
O13 O 0.4854(3) 0.09227(11) 0.8900(2) 0.0130(8) Uani 1 1 d . . .
O14 O 0.4812(4) 0.16944(11) 0.95707(19) 0.0125(8) Uani 1 1 d . . .
O15 O 0.5342(4) 0.00782(12) 0.8964(2) 0.0147(8) Uani 1 1 d . . .
HO15 H 0.5342 -0.0171 0.8700 0.018 Uiso 1 1 d R . .
O16 O 0.4708(3) 0.12408(11) 0.74891(19) 0.0091(8) Uani 1 1 d . . .
O17 O 0.4223(3) 0.20495(11) 0.74230(19) 0.0080(8) Uani 1 1 d . . .
O18 O 0.1746(3) 0.27593(11) 0.25919(18) 0.0085(7) Uani 1 1 d . . .
O19 O 0.4578(3) 0.11576(11) 0.06490(19) 0.0106(8) Uani 1 1 d . . .
O20 O 0.6060(3) 0.08216(11) 0.16535(19) 0.0096(8) Uani 1 1 d . . .
O21 O 0.6731(3) 0.22122(11) 0.25996(18) 0.0070(7) Uani 1 1 d . . .
O22 O 0.4650(3) 0.12137(11) 0.24804(19) 0.0094(8) Uani 1 1 d . . .
O23 O 0.2639(3) 0.24410(11) 0.64425(19) 0.0079(7) Uani 1 1 d . . .
O24 O 0.3214(3) 0.15366(11) 0.15285(19) 0.0082(8) Uani 1 1 d . . .
O25 O 0.4599(3) 0.11809(11) 0.56522(19) 0.0096(8) Uani 1 1 d . . .
O26 O 0.4195(3) 0.20207(11) 0.24207(18) 0.0081(8) Uani 1 1 d . . .
O27 O 0.3762(3) 0.03312(11) 0.78484(19) 0.0111(8) Uani 1 1 d . . .
O28 O 0.5529(3) 0.17194(11) 0.66404(18) 0.0071(7) Uani 1 1 d . . .
O29 O 0.3147(3) 0.15642(11) 0.33220(19) 0.0096(8) Uani 1 1 d . . .
O30 O 0.3928(3) 0.20822(11) 0.56091(18) 0.0078(7) Uani 1 1 d . . .
O31 O 0.2651(3) 0.24181(11) 0.14432(19) 0.0096(8) Uani 1 1 d . . .
O32 O 0.6093(3) 0.08426(11) 0.66429(19) 0.0100(8) Uani 1 1 d . . .
O33 O 0.6339(3) 0.05161(11) 0.30521(19) 0.0105(8) Uani 1 1 d . . .
O34 O 0.3662(3) 0.06527(11) 0.15147(19) 0.0106(8) Uani 1 1 d . . .
O35 O 0.1622(3) 0.18627(11) 0.23278(18) 0.0074(7) Uani 1 1 d . . .
O36 O 0.2136(3) 0.10322(11) 0.23810(19) 0.0102(8) Uani 1 1 d . . .
O37 O 0.5056(3) 0.25927(11) 0.65191(18) 0.0076(7) Uani 1 1 d U . .
O38 O 0.5230(3) 0.00578(11) 0.3962(2) 0.0125(8) Uani 1 1 d . . .
HO38 H 0.4791 -0.0178 0.3815 0.015 Uiso 1 1 d R . .
O39 O 0.3686(3) 0.03207(11) 0.28495(19) 0.0103(8) Uani 1 1 d . . .
O40 O 0.4761(3) 0.09082(11) 0.39119(19) 0.0112(8) Uani 1 1 d . . .
O41 O 0.7222(3) 0.13898(11) 0.76259(18) 0.0080(7) Uani 1 1 d . . .
O42 O 0.5895(3) 0.17482(11) 0.84609(19) 0.0107(8) Uani 1 1 d . . .
O43 O 0.4622(3) 0.16954(12) 0.45470(19) 0.0124(8) Uani 1 1 d . . .
O44 O 0.2304(3) 0.14396(12) 0.4849(2) 0.0146(8) Uani 1 1 d . . .
HO44 H 0.1674 0.1357 0.5060 0.018 Uiso 1 1 d R . .
O45 O 0.1697(4) 0.02493(12) 0.6835(2) 0.0155(9) Uani 1 1 d . . .
O46 O 0.8299(3) 0.05612(12) 0.2422(2) 0.0134(8) Uani 1 1 d . . .
O47 O 0.1726(3) 0.01848(11) 0.1845(2) 0.0142(8) Uani 1 1 d . . .
O48 O 0.8395(3) 0.06172(12) 0.7387(2) 0.0150(9) Uani 1 1 d . . .
O49A O 0.0507(4) 0.01555(13) 0.2929(2) 0.0146(9) Uani 0.9357(10) 1 d P . 1
O50A O 0.9134(4) 0.05274(14) 0.3810(2) 0.0187(10) Uani 0.9357(10) 1 d P . 1
HO50 H 0.9762 0.0742 0.3865 0.022 Uiso 0.9357(10) 1 d PR . 1
O51A O -0.0476(5) -0.02654(17) 0.1762(3) 0.0291(14) Uani 0.9357(10) 1 d P . 1
HO51 H -0.0571 -0.0523 0.1560 0.044 Uiso 0.9357(10) 1 d PR . 1
O49B O 0.050(7) 0.019(2) 0.796(4) 0.0146(9) Uani 0.0643(10) 1 d P . 2
O50B O 0.930(6) 0.0605(18) 0.884(2) 0.0187(10) Uani 0.0643(10) 1 d PD . 2
O51B O -0.041(6) -0.022(2) 0.673(4) 0.0291(14) Uani 0.0643(10) 1 d PD . 2
N3A N 0.8638(5) 0.16574(15) 0.6583(3) 0.0259(13) Uani 1 1 d . . .
H3N1 H 0.9034 0.1909 0.6626 0.039 Uiso 1 1 calc R . .
H3N2 H 0.8304 0.1602 0.6940 0.039 Uiso 1 1 calc R . .
H3N3 H 0.8041 0.1669 0.6242 0.039 Uiso 1 1 calc R . .
N3B N 1.1060(5) 0.1111(2) 0.5738(3) 0.0379(15) Uani 1 1 d . . .
H3N4 H 1.1670 0.1107 0.6072 0.057 Uiso 1 1 d R . .
H3N5 H 1.0727 0.0849 0.5684 0.057 Uiso 1 1 d R . .
C3A C 0.9538(6) 0.13067(19) 0.6479(3) 0.0244(14) Uani 1 1 d . . .
H3C1 H 0.9109 0.1032 0.6426 0.029 Uiso 1 1 calc R . .
H3C2 H 1.0176 0.1286 0.6855 0.029 Uiso 1 1 calc R . .
C3B C 1.0136(7) 0.1409(2) 0.5867(4) 0.0347(17) Uani 1 1 d . . .
H3C3 H 0.9489 0.1417 0.5494 0.042 Uiso 1 1 calc R . .
H3C4 H 1.0504 0.1695 0.5915 0.042 Uiso 1 1 calc R . .
N4A N 0.3026(7) 0.33285(18) 0.6215(3) 0.0406(16) Uani 1 1 d . . .
H4N1 H 0.3206 0.3048 0.6250 0.061 Uiso 1 1 calc R . .
H4N2 H 0.2370 0.3384 0.6412 0.061 Uiso 1 1 calc R . .
H4N3 H 0.3672 0.3482 0.6401 0.061 Uiso 1 1 calc R . .
N4B N 0.1931(7) 0.2722(2) 0.5081(4) 0.058(2) Uani 1 1 d . . .
H4N4 H 0.2049 0.2593 0.5468 0.087 Uiso 1 1 d R . .
H4N5 H 0.1179 0.2840 0.5015 0.087 Uiso 1 1 d R . .
C4A C 0.2738(7) 0.3450(2) 0.5501(4) 0.0378(18) Uani 1 1 d . . .
H4C1 H 0.1889 0.3552 0.5411 0.045 Uiso 1 1 calc R . .
H4C2 H 0.3278 0.3684 0.5411 0.045 Uiso 1 1 calc R . .
C4B C 0.2906(8) 0.3073(3) 0.5055(4) 0.046(2) Uani 1 1 d . . .
H4C3 H 0.3724 0.2950 0.5179 0.055 Uiso 1 1 calc R . .
H4C4 H 0.2857 0.3177 0.4613 0.055 Uiso 1 1 calc R . .
N5A N -0.0342(6) 0.1675(2) 0.3039(3) 0.0427(17) Uani 1 1 d . . .
H5N1 H 0.0017 0.1480 0.3319 0.064 Uiso 1 1 calc R . .
H5N2 H 0.0167 0.1742 0.2755 0.064 Uiso 1 1 calc R . .
H5N3 H -0.1044 0.1568 0.2829 0.064 Uiso 1 1 calc R . .
N5B N 0.1585(5) 0.22767(18) 0.3872(4) 0.0410(18) Uani 1 1 d . . .
H5N4 H 0.1533 0.2452 0.3530 0.061 Uiso 1 1 calc R . .
H5N5 H 0.2003 0.2040 0.3794 0.061 Uiso 1 1 calc R . .
H5N6 H 0.1980 0.2411 0.4220 0.061 Uiso 1 1 calc R . .
C5A C -0.0622(7) 0.2074(3) 0.3401(4) 0.044(2) Uani 1 1 d . . .
H5C1 H -0.0633 0.2321 0.3113 0.052 Uiso 1 1 calc R . .
H5C2 H -0.1442 0.2046 0.3527 0.052 Uiso 1 1 calc R . .
C5B C 0.0298(7) 0.2153(3) 0.3994(4) 0.045(2) Uani 1 1 d . . .
H5C3 H 0.0359 0.1895 0.4259 0.054 Uiso 1 1 calc R . .
H5C4 H -0.0018 0.2382 0.4244 0.054 Uiso 1 1 calc R . .
N6A N 0.6225(5) 0.23881(19) 0.5304(3) 0.0286(13) Uani 1 1 d . . .
H6N1 H 0.6570 0.2137 0.5225 0.043 Uiso 1 1 calc R . .
H6N2 H 0.5539 0.2341 0.5480 0.043 Uiso 1 1 calc R . .
H6N3 H 0.6757 0.2542 0.5577 0.043 Uiso 1 1 calc R . .
N6B N 0.6666(6) 0.27551(19) 0.3666(3) 0.0309(14) Uani 1 1 d . . .
H6N4 H 0.6686 0.2563 0.3349 0.046 Uiso 1 1 calc R . .
H6N5 H 0.7227 0.2960 0.3635 0.046 Uiso 1 1 calc R . .
H6N6 H 0.5914 0.2873 0.3630 0.046 Uiso 1 1 calc R . .
C6A C 0.5907(6) 0.2628(2) 0.4687(4) 0.0323(16) Uani 1 1 d . . .
H6C1 H 0.5839 0.2934 0.4774 0.039 Uiso 1 1 d R . .
H6C2 H 0.5116 0.2528 0.4461 0.039 Uiso 1 1 d R . .
C6B C 0.6933(7) 0.2548(2) 0.4269(4) 0.0374(18) Uani 1 1 d . . .
H6C3 H 0.7715 0.2655 0.4495 0.045 Uiso 1 1 calc R . .
H6C4 H 0.7019 0.2241 0.4202 0.045 Uiso 1 1 calc R . .
OW1 O 0.1211(4) 0.10116(16) 0.3766(2) 0.0306(12) Uani 1 1 d . . .
HW1A H 0.1539 0.0999 0.3393 0.037 Uiso 1 1 d R . .
HW1B H 0.1809 0.1081 0.4095 0.037 Uiso 1 1 d R . .
OW2 O 0.7063(4) 0.15129(15) 0.5404(3) 0.0323(11) Uani 1 1 d . . .
HW2A H 0.6351 0.1399 0.5502 0.039 Uiso 1 1 d R . .
HW2B H 0.7254 0.1391 0.5036 0.039 Uiso 1 1 d R . .
OW3 O 0.1138(5) 0.10814(16) 0.8600(3) 0.0361(12) Uani 1 1 d . . .
HW3A H 0.1562 0.1166 0.8281 0.043 Uiso 1 1 d R . .
HW3B H 0.0438 0.1237 0.8589 0.043 Uiso 1 1 d R . .
OW4 O 0.9706(5) 0.10821(19) 0.1748(3) 0.0562(17) Uani 1 1 d . . .
HW4A H 1.0394 0.1220 0.1935 0.067 Uiso 1 1 d R . .
HW4B H 0.9316 0.0962 0.2059 0.067 Uiso 1 1 d R . .
OW5 O 0.0974(6) 0.1403(3) 0.0669(3) 0.083(3) Uani 1 1 d . . .
HW5A H 0.1319 0.1445 0.0306 0.100 Uiso 1 1 d R . .
HW5B H 0.1535 0.1437 0.1027 0.100 Uiso 1 1 d R . .
OW6 O 0.7804(5) 0.12380(18) 0.4248(2) 0.0442(14) Uani 1 1 d . . .
HW6A H 0.7146 0.1325 0.3968 0.053 Uiso 1 1 d R . .
HW6B H 0.7882 0.0949 0.4225 0.053 Uiso 1 1 d R . .
OW7 O 0.4157(6) 0.2694(2) 0.3311(3) 0.0631(19) Uani 1 1 d . . .
HW7A H 0.4269 0.2441 0.3113 0.076 Uiso 1 1 d R . .
HW7B H 0.3691 0.2869 0.3030 0.076 Uiso 1 1 d R . .
OW8 O 0.8784(7) 0.1360(3) 0.8847(4) 0.094(3) Uani 1 1 d . . .
HW8A H 0.8277 0.1401 0.8471 0.112 Uiso 1 1 d R . .
HW8B H 0.8519 0.1134 0.9062 0.112 Uiso 1 1 d R . .
OW9 O 0.0381(17) 0.0569(6) 0.0480(9) 0.093(8) Uani 0.467(18) 1 d P . .
HW9A H 0.0175 0.0683 0.0849 0.111 Uiso 0.467(18) 1 d PR . .
HW9B H 0.0858 0.0772 0.0427 0.111 Uiso 0.467(18) 1 d PR . .
OW10 O 0.8397(12) 0.0617(4) 0.9402(6) 0.078(5) Uani 0.573(18) 1 d P A 1
H10A H 0.8396 0.0404 0.9114 0.093 Uiso 0.573(18) 1 d PR A 1
H10B H 0.9035 0.0585 0.9718 0.093 Uiso 0.573(18) 1 d PR A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0100 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3440 1.0560 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1920 1.7120 '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
O8 Ge1 O9 94.12(16) . .
O8 Ge1 O31 91.52(16) . .
O9 Ge1 O31 91.90(15) . .
O8 Ge1 O26 170.76(15) . .
O9 Ge1 O26 93.84(15) . .
O31 Ge1 O26 92.90(16) . .
O8 Ge1 O24 91.88(16) . .
O9 Ge1 O24 171.18(15) . .
O31 Ge1 O24 94.41(15) . .
O26 Ge1 O24 79.70(15) . .
O8 Ge1 O1 94.98(16) . .
O9 Ge1 O1 93.27(14) . .
O31 Ge1 O1 171.38(16) . .
O26 Ge1 O1 79.88(15) . .
O24 Ge1 O1 79.75(14) . .
O30 Ge2 O37 91.64(16) . .
O30 Ge2 O23 90.70(16) . .
O37 Ge2 O23 91.92(15) . .
O30 Ge2 O17 171.72(15) . .
O37 Ge2 O17 95.17(16) . .
O23 Ge2 O17 93.76(16) . .
O30 Ge2 O10 91.50(16) . .
O37 Ge2 O10 172.12(15) . .
O23 Ge2 O10 95.27(15) . .
O17 Ge2 O10 81.16(15) . .
O30 Ge2 O28 94.28(15) . .
O37 Ge2 O28 92.50(15) . .
O23 Ge2 O28 173.24(16) . .
O17 Ge2 O28 80.75(15) . .
O10 Ge2 O28 80.06(14) . .
O21 Ge3 O11 93.91(16) . .
O21 Ge3 O7 93.35(15) . .
O11 Ge3 O7 91.28(16) . .
O21 Ge3 O1 93.30(15) . .
O11 Ge3 O1 171.00(15) . .
O7 Ge3 O1 93.68(16) . .
O21 Ge3 O26 94.99(14) . .
O11 Ge3 O26 93.46(16) . .
O7 Ge3 O26 170.11(15) . .
O1 Ge3 O26 80.55(15) . .
O21 Ge3 O22 173.38(15) . .
O11 Ge3 O22 90.74(16) . .
O7 Ge3 O22 91.25(15) . .
O1 Ge3 O22 81.65(15) . .
O26 Ge3 O22 80.02(14) . .
O18 Ge4 O42 92.36(16) 4_666 .
O18 Ge4 O41 93.61(15) 4_666 .
O42 Ge4 O41 91.99(16) . .
O18 Ge4 O28 93.99(16) 4_666 .
O42 Ge4 O28 171.75(15) . .
O41 Ge4 O28 92.86(15) . .
O18 Ge4 O17 94.25(15) 4_666 .
O42 Ge4 O17 93.74(16) . .
O41 Ge4 O17 170.07(15) . .
O28 Ge4 O17 80.54(15) . .
O18 Ge4 O16 173.70(15) 4_666 .
O42 Ge4 O16 91.53(16) . .
O41 Ge4 O16 91.21(15) . .
O28 Ge4 O16 81.71(15) . .
O17 Ge4 O16 80.54(14) . .
O19 Ge5 O8 113.45(17) . .
O19 Ge5 O14 108.86(18) . 1_554
O8 Ge5 O14 102.77(17) . 1_554
O19 Ge5 O12 111.55(18) . .
O8 Ge5 O12 114.11(18) . .
O14 Ge5 O12 105.24(19) 1_554 .
O30 Ge6 O44 116.39(17) . .
O30 Ge6 O43 102.11(17) . .
O44 Ge6 O43 106.63(19) . .
O30 Ge6 O25 111.39(17) . .
O44 Ge6 O25 112.76(17) . .
O43 Ge6 O25 106.34(18) . .
O20 Ge7 O7 107.54(17) . .
O20 Ge7 O33 120.83(17) . .
O7 Ge7 O33 113.26(18) . .
O20 Ge7 O46 108.48(18) . .
O7 Ge7 O46 107.41(17) . .
O33 Ge7 O46 98.19(17) . .
O32 Ge8 O48 108.93(19) . .
O32 Ge8 O6 118.96(18) . .
O48 Ge8 O6 101.60(17) . .
O32 Ge8 O41 106.64(17) . .
O48 Ge8 O41 105.38(17) . .
O6 Ge8 O41 114.35(18) . .
O19 Ge9 O20 93.11(16) . .
O19 Ge9 O34 93.78(17) . .
O20 Ge9 O34 91.11(16) . .
O19 Ge9 O24 94.45(16) . .
O20 Ge9 O24 170.67(16) . .
O34 Ge9 O24 93.83(15) . .
O19 Ge9 O1 92.97(16) . .
O20 Ge9 O1 93.56(15) . .
O34 Ge9 O1 171.57(16) . .
O24 Ge9 O1 80.61(14) . .
O19 Ge9 O22 172.72(15) . .
O20 Ge9 O22 91.58(16) . .
O34 Ge9 O22 91.70(16) . .
O24 Ge9 O22 80.38(15) . .
O1 Ge9 O22 81.17(15) . .
O25 Ge10 O32 92.49(16) . .
O25 Ge10 O2 93.61(17) . .
O32 Ge10 O2 90.85(16) . .
O25 Ge10 O28 92.74(16) . .
O32 Ge10 O28 94.95(15) . .
O2 Ge10 O28 171.20(16) . .
O25 Ge10 O10 94.06(16) . .
O32 Ge10 O10 172.33(16) . .
O2 Ge10 O10 92.71(15) . .
O28 Ge10 O10 80.76(14) . .
O25 Ge10 O16 172.73(15) . .
O32 Ge10 O16 92.45(16) . .
O2 Ge10 O16 91.65(16) . .
O28 Ge10 O16 81.52(15) . .
O10 Ge10 O16 80.67(15) . .
O37 Ge11 O35 105.92(16) 4_565 .
O37 Ge11 O31 109.50(18) 4_565 .
O35 Ge11 O31 109.62(16) . .
O37 Ge11 O18 111.73(16) 4_565 .
O35 Ge11 O18 107.78(17) . .
O31 Ge11 O18 112.07(17) . .
O4 Ge12 O9 106.81(16) . .
O4 Ge12 O23 110.02(16) . 4_665
O9 Ge12 O23 109.83(17) . 4_665
O4 Ge12 O21 107.22(17) . .
O9 Ge12 O21 109.60(16) . .
O23 Ge12 O21 113.14(16) 4_665 .
O35 Ge13 O29 91.96(16) . .
O35 Ge13 O36 91.53(15) . .
O29 Ge13 O36 93.09(17) . .
O35 Ge13 O24 94.82(16) . .
O29 Ge13 O24 170.40(15) . .
O36 Ge13 O24 93.50(16) . .
O35 Ge13 O26 96.73(15) . .
O29 Ge13 O26 92.08(16) . .
O36 Ge13 O26 170.10(15) . .
O24 Ge13 O26 80.41(15) . .
O35 Ge13 O22 174.48(16) . .
O29 Ge13 O22 92.46(16) . .
O36 Ge13 O22 91.53(15) . .
O24 Ge13 O22 80.40(15) . .
O26 Ge13 O22 79.82(14) . .
O4 Ge14 O3 92.64(16) 4_566 .
O4 Ge14 O5 92.23(16) 4_566 .
O3 Ge14 O5 93.30(16) . .
O4 Ge14 O10 95.21(16) 4_566 .
O3 Ge14 O10 93.33(16) . .
O5 Ge14 O10 169.79(15) . .
O4 Ge14 O17 95.87(15) 4_566 .
O3 Ge14 O17 170.21(16) . .
O5 Ge14 O17 91.20(16) . .
O10 Ge14 O17 81.10(15) . .
O4 Ge14 O16 174.88(16) 4_566 .
O3 Ge14 O16 90.67(15) . .
O5 Ge14 O16 91.48(15) . .
O10 Ge14 O16 80.69(15) . .
O17 Ge14 O16 80.52(14) . .
O34 Ge15 O36 111.38(17) . .
O34 Ge15 O47 103.12(18) . .
O36 Ge15 O47 110.51(17) . .
O34 Ge15 O39 115.59(17) . .
O36 Ge15 O39 109.84(18) . .
O47 Ge15 O39 106.02(17) . .
O3 Ge16 O2 111.57(17) . .
O3 Ge16 O45 107.48(18) . .
O2 Ge16 O45 101.83(19) . .
O3 Ge16 O27 111.06(18) . .
O2 Ge16 O27 114.50(18) . .
O45 Ge16 O27 109.79(17) . .
O33 Ge17 O39 114.42(18) . .
O33 Ge17 O40 113.58(17) . .
O39 Ge17 O40 116.89(17) . .
O33 Ge17 O38 104.84(17) . .
O39 Ge17 O38 105.00(17) . .
O40 Ge17 O38 99.67(18) . .
O6 Ge18 O13 113.51(18) . .
O6 Ge18 O27 113.98(19) . .
O13 Ge18 O27 116.71(18) . .
O6 Ge18 O15 105.75(18) . .
O13 Ge18 O15 99.22(18) . .
O27 Ge18 O15 105.48(18) . .
O29 Ge19 O11 114.08(17) . .
O29 Ge19 O43 109.52(18) . .
O11 Ge19 O43 103.83(18) . .
O29 Ge19 O40 109.16(17) . .
O11 Ge19 O40 114.37(17) . .
O43 Ge19 O40 105.30(18) . .
O42 Ge20 O5 112.28(18) . .
O42 Ge20 O14 103.59(18) . .
O5 Ge20 O14 109.95(18) . .
O42 Ge20 O13 117.50(17) . .
O5 Ge20 O13 109.04(17) . .
O14 Ge20 O13 103.83(18) . .
O45 Ge21 O49A 109.0(2) 3_656 1_655
O45 Ge21 O50A 109.9(2) 3_656 .
O49A Ge21 O50A 104.7(2) 1_655 .
O45 Ge21 O46 116.31(18) 3_656 .
O49A Ge21 O46 105.2(2) 1_655 .
O50A Ge21 O46 111.0(2) . .
O51A Ge22 O48 113.0(2) . 3_656
O51A Ge22 O47 105.5(2) . .
O48 Ge22 O47 117.39(18) 3_656 .
O51A Ge22 O49A 108.7(3) . .
O48 Ge22 O49A 106.6(2) 3_656 .
O47 Ge22 O49A 105.19(19) . .
O47 Ge23 O49B 108(3) 3_656 1_655
O47 Ge23 O50B 120(2) 3_656 .
O49B Ge23 O50B 104(3) 1_655 .
O47 Ge23 O48 110.8(5) 3_656 .
O49B Ge23 O48 98(3) 1_655 .
O50B Ge23 O48 113(2) . .
O49B Ge24 O46 111(3) . 3_656
O49B Ge24 O51B 115(4) . .
O46 Ge24 O51B 112(3) 3_656 .
O49B Ge24 O45 108(3) . .
O46 Ge24 O45 112.5(5) 3_656 .
O51B Ge24 O45 99(3) . .
N1B Ni1 N1B 180.0(3) . 3_657
N1B Ni1 N1A 97.1(2) . 3_657
N1B Ni1 N1A 82.9(2) 3_657 3_657
N1B Ni1 N1A 82.9(2) . .
N1B Ni1 N1A 97.1(2) 3_657 .
N1A Ni1 N1A 179.998(2) 3_657 .
N1B Ni1 O15 89.32(18) . .
N1B Ni1 O15 90.68(18) 3_657 .
N1A Ni1 O15 87.64(19) 3_657 .
N1A Ni1 O15 92.36(19) . .
N1B Ni1 O15 90.68(18) . 3_657
N1B Ni1 O15 89.32(18) 3_657 3_657
N1A Ni1 O15 92.36(19) 3_657 3_657
N1A Ni1 O15 87.64(19) . 3_657
O15 Ni1 O15 179.998(1) . 3_657
C1A N1A Ni1 110.2(4) . .
C1A N1A H1N1 109.6 . .
Ni1 N1A H1N1 109.6 . .
C1A N1A H1N2 109.6 . .
Ni1 N1A H1N2 109.6 . .
H1N1 N1A H1N2 108.1 . .
C1B N1B Ni1 107.9(4) . .
C1B N1B H1N3 110.1 . .
Ni1 N1B H1N3 110.1 . .
C1B N1B H1N4 110.1 . .
Ni1 N1B H1N4 110.1 . .
H1N3 N1B H1N4 108.4 . .
N1A C1A C1B 111.3(7) . .
N1A C1A H1C1 109.4 . .
C1B C1A H1C1 109.4 . .
N1A C1A H1C2 109.4 . .
C1B C1A H1C2 109.4 . .
H1C1 C1A H1C2 108.0 . .
C1A C1B N1B 110.1(7) . .
C1A C1B H1C3 109.6 . .
N1B C1B H1C3 109.6 . .
C1A C1B H1C4 109.6 . .
N1B C1B H1C4 109.6 . .
H1C3 C1B H1C4 108.2 . .
N2B Ni2 N2B 180.0 . 3_656
N2B Ni2 N2A 97.17(18) . .
N2B Ni2 N2A 82.84(18) 3_656 .
N2B Ni2 N2A 82.84(18) . 3_656
N2B Ni2 N2A 97.16(18) 3_656 3_656
N2A Ni2 N2A 179.998(1) . 3_656
N2B Ni2 O38 88.66(16) . 3_656
N2B Ni2 O38 91.34(16) 3_656 3_656
N2A Ni2 O38 85.25(18) . 3_656
N2A Ni2 O38 94.75(18) 3_656 3_656
N2B Ni2 O38 91.34(16) . .
N2B Ni2 O38 88.66(16) 3_656 .
N2A Ni2 O38 94.75(18) . .
N2A Ni2 O38 85.25(18) 3_656 .
O38 Ni2 O38 180.0 3_656 .
C2A N2A Ni2 108.5(3) . .
C2A N2A H2N1 110.0 . .
Ni2 N2A H2N1 110.0 . .
C2A N2A H2N2 110.0 . .
Ni2 N2A H2N2 110.0 . .
H2N1 N2A H2N2 108.4 . .
C2B N2B Ni2 109.0(4) . .
C2B N2B H2N3 109.9 . .
Ni2 N2B H2N3 109.9 . .
C2B N2B H2N4 109.9 . .
Ni2 N2B H2N4 109.9 . .
H2N3 N2B H2N4 108.3 . .
N2A C2A C2B 108.2(5) . 3_656
N2A C2A H2C1 110.1 . .
C2B C2A H2C1 110.1 3_656 .
N2A C2A H2C2 110.1 . .
C2B C2A H2C2 110.1 3_656 .
H2C1 C2A H2C2 108.4 . .
N2B C2B C2A 110.0(5) . 3_656
N2B C2B H2C3 109.7 . .
C2A C2B H2C3 109.7 3_656 .
N2B C2B H2C4 109.7 . .
C2A C2B H2C4 109.7 3_656 .
H2C3 C2B H2C4 108.2 . .
Ge3 O1 Ge9 99.50(16) . .
Ge3 O1 Ge1 98.66(16) . .
Ge9 O1 Ge1 98.74(15) . .
Ge16 O2 Ge10 118.3(2) . .
Ge16 O3 Ge14 119.7(2) . .
Ge12 O4 Ge14 123.8(2) . 4_665
Ge20 O5 Ge14 117.6(2) . .
Ge18 O6 Ge8 137.2(2) . .
Ge7 O7 Ge3 115.18(19) . .
Ge5 O8 Ge1 122.7(2) . .
Ge12 O9 Ge1 124.76(19) . .
Ge14 O10 Ge2 97.29(16) . .
Ge14 O10 Ge10 100.71(16) . .
Ge2 O10 Ge10 98.93(15) . .
Ge19 O11 Ge3 118.3(2) . .
Ge5 O12 HO12 132.7 . .
Ge18 O13 Ge20 132.9(2) . .
Ge5 O14 Ge20 129.9(2) 1_556 .
Ge18 O15 Ni1 134.2(2) . .
Ge18 O15 HO15 102.3 . .
Ni1 O15 HO15 118.8 . .
Ge4 O16 Ge10 95.88(16) . .
Ge4 O16 Ge14 97.46(15) . .
Ge10 O16 Ge14 96.97(16) . .
Ge2 O17 Ge14 98.19(16) . .
Ge2 O17 Ge4 98.91(16) . .
Ge14 O17 Ge4 100.59(15) . .
Ge11 O18 Ge4 123.0(2) . 4_565
Ge5 O19 Ge9 121.7(2) . .
Ge7 O20 Ge9 115.8(2) . .
Ge12 O21 Ge3 124.0(2) . .
Ge9 O22 Ge3 96.26(16) . .
Ge9 O22 Ge13 96.91(16) . .
Ge3 O22 Ge13 97.90(15) . .
Ge12 O23 Ge2 123.7(2) 4_566 .
Ge13 O24 Ge9 101.10(17) . .
Ge13 O24 Ge1 98.64(16) . .
Ge9 O24 Ge1 99.32(15) . .
Ge6 O25 Ge10 120.43(19) . .
Ge1 O26 Ge13 98.85(16) . .
Ge1 O26 Ge3 99.09(16) . .
Ge13 O26 Ge3 101.34(15) . .
Ge18 O27 Ge16 131.9(2) . .
Ge4 O28 Ge10 99.39(16) . .
Ge4 O28 Ge2 98.22(16) . .
Ge10 O28 Ge2 98.95(15) . .
Ge19 O29 Ge13 117.8(2) . .
Ge6 O30 Ge2 122.06(19) . .
Ge11 O31 Ge1 125.5(2) . .
Ge8 O32 Ge10 115.5(2) . .
Ge17 O33 Ge7 135.7(2) . .
Ge15 O34 Ge9 118.3(2) . .
Ge11 O35 Ge13 122.92(19) . .
Ge15 O36 Ge13 118.6(2) . .
Ge11 O37 Ge2 123.4(2) 4_666 .
Ge17 O38 Ni2 133.4(2) . .
Ge17 O38 HO38 110.4 . .
Ni2 O38 HO38 97.8 . .
Ge17 O39 Ge15 133.3(2) . .
Ge17 O40 Ge19 131.9(2) . .
Ge8 O41 Ge4 116.19(18) . .
Ge20 O42 Ge4 117.5(2) . .
Ge19 O43 Ge6 133.1(2) . .
Ge6 O44 HO44 127.4 . .
Ge21 O45 Ge16 142.9(2) 3_656 .
Ge16 O45 Ge24 122.7(4) . .
Ge24 O46 Ge7 143.2(4) 3_656 .
Ge21 O46 Ge7 122.0(2) . .
Ge23 O47 Ge15 153.4(4) 3_656 .
Ge22 O47 Ge15 127.4(2) . .
Ge22 O48 Ge8 133.4(2) 3_656 .
Ge8 O48 Ge23 113.9(4) . .
Ge21 O49A Ge22 122.8(3) 1_455 .
Ge21 O50A HO50 115.7 . .
Ge22 O51A HO51 119.6 . .
Ge24 O49B Ge23 126(5) . 1_455
Ge23 O50B H10A 92.4 . .
C3A N3A H3N1 109.5 . .
C3A N3A H3N2 109.5 . .
H3N1 N3A H3N2 109.5 . .
C3A N3A H3N3 109.5 . .
H3N1 N3A H3N3 109.5 . .
H3N2 N3A H3N3 109.5 . .
C3B N3B H3N4 109.2 . .
C3B N3B H3N5 109.3 . .
H3N4 N3B H3N5 109.5 . .
N3A C3A C3B 109.3(5) . .
N3A C3A H3C1 109.8 . .
C3B C3A H3C1 109.8 . .
N3A C3A H3C2 109.8 . .
C3B C3A H3C2 109.8 . .
H3C1 C3A H3C2 108.3 . .
N3B C3B C3A 114.6(6) . .
N3B C3B H3C3 108.6 . .
C3A C3B H3C3 108.6 . .
N3B C3B H3C4 108.6 . .
C3A C3B H3C4 108.6 . .
H3C3 C3B H3C4 107.6 . .
C4A N4A H4N1 109.5 . .
C4A N4A H4N2 109.5 . .
H4N1 N4A H4N2 109.5 . .
C4A N4A H4N3 109.5 . .
H4N1 N4A H4N3 109.5 . .
H4N2 N4A H4N3 109.5 . .
C4B N4B H4N4 109.9 . .
C4B N4B H4N5 109.2 . .
H4N4 N4B H4N5 109.6 . .
C4B C4A N4A 112.3(6) . .
C4B C4A H4C1 109.1 . .
N4A C4A H4C1 109.1 . .
C4B C4A H4C2 109.1 . .
N4A C4A H4C2 109.1 . .
H4C1 C4A H4C2 107.9 . .
C4A C4B N4B 112.5(7) . .
C4A C4B H4C3 109.1 . .
N4B C4B H4C3 109.1 . .
C4A C4B H4C4 109.1 . .
N4B C4B H4C4 109.1 . .
H4C3 C4B H4C4 107.8 . .
C5A N5A H5N1 109.5 . .
C5A N5A H5N2 109.5 . .
H5N1 N5A H5N2 109.5 . .
C5A N5A H5N3 109.5 . .
H5N1 N5A H5N3 109.5 . .
H5N2 N5A H5N3 109.5 . .
C5B N5B H5N4 109.5 . .
C5B N5B H5N5 109.5 . .
H5N4 N5B H5N5 109.5 . .
C5B N5B H5N6 109.5 . .
H5N4 N5B H5N6 109.5 . .
H5N5 N5B H5N6 109.5 . .
C5B C5A N5A 112.9(7) . .
C5B C5A H5C1 109.0 . .
N5A C5A H5C1 109.0 . .
C5B C5A H5C2 109.0 . .
N5A C5A H5C2 109.0 . .
H5C1 C5A H5C2 107.8 . .
C5A C5B N5B 115.6(7) . .
C5A C5B H5C3 108.4 . .
N5B C5B H5C3 108.4 . .
C5A C5B H5C4 108.4 . .
N5B C5B H5C4 108.4 . .
H5C3 C5B H5C4 107.4 . .
C6A N6A H6N1 109.5 . .
C6A N6A H6N2 109.5 . .
H6N1 N6A H6N2 109.5 . .
C6A N6A H6N3 109.5 . .
H6N1 N6A H6N3 109.5 . .
H6N2 N6A H6N3 109.5 . .
C6B N6B H6N4 109.5 . .
C6B N6B H6N5 109.5 . .
H6N4 N6B H6N5 109.5 . .
C6B N6B H6N6 109.5 . .
H6N4 N6B H6N6 109.5 . .
H6N5 N6B H6N6 109.5 . .
N6A C6A C6B 108.2(6) . .
N6A C6A H6C1 110.1 . .
C6B C6A H6C1 110.1 . .
N6A C6A H6C2 110.0 . .
C6B C6A H6C2 110.1 . .
H6C1 C6A H6C2 108.4 . .
N6B C6B C6A 111.1(6) . .
N6B C6B H6C3 109.4 . .
C6A C6B H6C3 109.4 . .
N6B C6B H6C4 109.4 . .
C6A C6B H6C4 109.4 . .
H6C3 C6B H6C4 108.0 . .
HW1A OW1 HW1B 109.4 . .
HW2A OW2 HW2B 109.8 . .
HW3A OW3 HW3B 110.3 . .
HW4A OW4 HW4B 109.5 . .
HW5A OW5 HW5B 111.1 . .
HW6A OW6 HW6B 109.6 . .
HW7A OW7 HW7B 109.2 . .
HW8A OW8 HW8B 109.9 . .
HW9A OW9 HW9B 93.0 . .
H10A OW10 H10B 109.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ge1 O8 1.826(4) .
Ge1 O9 1.833(3) .
Ge1 O31 1.842(3) .
Ge1 O26 1.935(4) .
Ge1 O24 1.971(3) .
Ge1 O1 1.983(3) .
Ge2 O30 1.834(4) .
Ge2 O37 1.836(3) .
Ge2 O23 1.860(3) .
Ge2 O17 1.916(4) .
Ge2 O10 1.951(3) .
Ge2 O28 1.981(3) .
Ge3 O21 1.828(3) .
Ge3 O11 1.842(4) .
Ge3 O7 1.861(4) .
Ge3 O1 1.928(4) .
Ge3 O26 1.963(3) .
Ge3 O22 2.000(3) .
Ge4 O18 1.820(3) 4_666
Ge4 O42 1.829(4) .
Ge4 O41 1.863(3) .
Ge4 O28 1.931(4) .
Ge4 O17 1.976(3) .
Ge4 O16 1.985(3) .
Ge5 O19 1.730(4) .
Ge5 O8 1.738(3) .
Ge5 O14 1.751(4) 1_554
Ge5 O12 1.754(4) .
Ge6 O30 1.741(3) .
Ge6 O44 1.746(4) .
Ge6 O43 1.747(4) .
Ge6 O25 1.751(4) .
Ge7 O20 1.727(4) .
Ge7 O7 1.748(3) .
Ge7 O33 1.759(4) .
Ge7 O46 1.765(4) .
Ge8 O32 1.736(4) .
Ge8 O48 1.753(4) .
Ge8 O6 1.755(4) .
Ge8 O41 1.756(3) .
Ge9 O19 1.822(4) .
Ge9 O20 1.843(4) .
Ge9 O34 1.852(4) .
Ge9 O24 1.957(3) .
Ge9 O1 1.962(3) .
Ge9 O22 1.986(4) .
Ge10 O25 1.829(4) .
Ge10 O32 1.841(4) .
Ge10 O2 1.857(4) .
Ge10 O28 1.936(3) .
Ge10 O10 1.967(3) .
Ge10 O16 1.987(4) .
Ge11 O37 1.741(3) 4_565
Ge11 O35 1.749(3) .
Ge11 O31 1.752(4) .
Ge11 O18 1.755(4) .
Ge12 O4 1.738(3) .
Ge12 O9 1.741(3) .
Ge12 O23 1.750(4) 4_665
Ge12 O21 1.763(3) .
Ge13 O35 1.823(3) .
Ge13 O29 1.831(4) .
Ge13 O36 1.850(3) .
Ge13 O24 1.923(4) .
Ge13 O26 1.954(3) .
Ge13 O22 2.018(3) .
Ge14 O4 1.820(3) 4_566
Ge14 O3 1.843(3) .
Ge14 O5 1.848(4) .
Ge14 O10 1.930(4) .
Ge14 O17 1.939(3) .
Ge14 O16 2.022(3) .
Ge15 O34 1.737(4) .
Ge15 O36 1.740(4) .
Ge15 O47 1.744(4) .
Ge15 O39 1.757(4) .
Ge16 O3 1.731(4) .
Ge16 O2 1.739(4) .
Ge16 O45 1.746(4) .
Ge16 O27 1.755(4) .
Ge17 O33 1.738(4) .
Ge17 O39 1.739(4) .
Ge17 O40 1.747(4) .
Ge17 O38 1.764(4) .
Ge18 O6 1.730(4) .
Ge18 O13 1.739(4) .
Ge18 O27 1.747(4) .
Ge18 O15 1.765(4) .
Ge19 O29 1.732(4) .
Ge19 O11 1.740(4) .
Ge19 O43 1.745(4) .
Ge19 O40 1.763(3) .
Ge20 O42 1.734(4) .
Ge20 O5 1.737(4) .
Ge20 O14 1.756(4) .
Ge20 O13 1.766(4) .
Ge21 O45 1.710(4) 3_656
Ge21 O49A 1.744(4) 1_655
Ge21 O50A 1.759(4) .
Ge21 O46 1.761(4) .
Ge22 O51A 1.725(5) .
Ge22 O48 1.732(4) 3_656
Ge22 O47 1.740(4) .
Ge22 O49A 1.755(5) .
Ge23 O47 1.683(9) 3_656
Ge23 O49B 1.74(7) 1_655
Ge23 O50B 1.74(2) .
Ge23 O48 1.917(10) .
Ge24 O49B 1.70(8) .
Ge24 O46 1.733(9) 3_656
Ge24 O51B 1.75(2) .
Ge24 O45 1.813(10) .
Ni1 N1B 2.067(5) .
Ni1 N1B 2.067(5) 3_657
Ni1 N1A 2.075(5) 3_657
Ni1 N1A 2.075(5) .
Ni1 O15 2.250(4) .
Ni1 O15 2.250(4) 3_657
N1A C1A 1.457(9) .
N1A H1N1 0.9000 .
N1A H1N2 0.9000 .
N1B C1B 1.498(10) .
N1B H1N3 0.9000 .
N1B H1N4 0.9000 .
C1A C1B 1.467(11) .
C1A H1C1 0.9700 .
C1A H1C2 0.9700 .
C1B H1C3 0.9700 .
C1B H1C4 0.9700 .
Ni2 N2B 2.084(5) .
Ni2 N2B 2.084(5) 3_656
Ni2 N2A 2.086(5) .
Ni2 N2A 2.086(5) 3_656
Ni2 O38 2.216(4) 3_656
Ni2 O38 2.216(4) .
N2A C2A 1.486(7) .
N2A H2N1 0.9000 .
N2A H2N2 0.9000 .
N2B C2B 1.477(8) .
N2B H2N3 0.9000 .
N2B H2N4 0.9000 .
C2A C2B 1.503(9) 3_656
C2A H2C1 0.9700 .
C2A H2C2 0.9700 .
C2B C2A 1.503(9) 3_656
C2B H2C3 0.9700 .
C2B H2C4 0.9700 .
O4 Ge14 1.820(3) 4_665
O12 HO12 0.8998 .
O14 Ge5 1.751(4) 1_556
O15 HO15 0.9474 .
O18 Ge4 1.820(3) 4_565
O23 Ge12 1.750(4) 4_566
O37 Ge11 1.741(3) 4_666
O38 HO38 0.9018 .
O44 HO44 0.9031 .
O45 Ge21 1.710(4) 3_656
O46 Ge24 1.733(9) 3_656
O47 Ge23 1.683(9) 3_656
O48 Ge22 1.732(4) 3_656
O49A Ge21 1.744(4) 1_455
O50A HO50 0.9488 .
O51A HO51 0.8999 .
O49B Ge23 1.74(7) 1_455
O50B H10A 1.3511 .
N3A C3A 1.499(7) .
N3A H3N1 0.8900 .
N3A H3N2 0.8900 .
N3A H3N3 0.8900 .
N3B C3B 1.421(9) .
N3B H3N4 0.8900 .
N3B H3N5 0.8900 .
C3A C3B 1.544(10) .
C3A H3C1 0.9700 .
C3A H3C2 0.9700 .
C3B H3C3 0.9700 .
C3B H3C4 0.9700 .
N4A C4A 1.520(10) .
N4A H4N1 0.8900 .
N4A H4N2 0.8900 .
N4A H4N3 0.8900 .
N4B C4B 1.526(11) .
N4B H4N4 0.8924 .
N4B H4N5 0.8900 .
C4A C4B 1.517(10) .
C4A H4C1 0.9700 .
C4A H4C2 0.9700 .
C4B H4C3 0.9700 .
C4B H4C4 0.9700 .
N5A C5A 1.498(10) .
N5A H5N1 0.8900 .
N5A H5N2 0.8900 .
N5A H5N3 0.8900 .
N5B C5B 1.509(10) .
N5B H5N4 0.8900 .
N5B H5N5 0.8900 .
N5B H5N6 0.8900 .
C5A C5B 1.494(11) .
C5A H5C1 0.9700 .
C5A H5C2 0.9700 .
C5B H5C3 0.9700 .
C5B H5C4 0.9700 .
N6A C6A 1.479(9) .
N6A H6N1 0.8900 .
N6A H6N2 0.8900 .
N6A H6N3 0.8900 .
N6B C6B 1.402(9) .
N6B H6N4 0.8900 .
N6B H6N5 0.8900 .
N6B H6N6 0.8900 .
C6A C6B 1.531(10) .
C6A H6C1 0.9700 .
C6A H6C2 0.9700 .
C6B H6C3 0.9700 .
C6B H6C4 0.9700 .
OW1 HW1A 0.9008 .
OW1 HW1B 0.9003 .
OW2 HW2A 0.9019 .
OW2 HW2B 0.9018 .
OW3 HW3A 0.8996 .
OW3 HW3B 0.8994 .
OW4 HW4A 0.9007 .
OW4 HW4B 0.9028 .
OW5 HW5A 0.8992 .
OW5 HW5B 0.8993 .
OW6 HW6A 0.8976 .
OW6 HW6B 0.9001 .
OW7 HW7A 0.8997 .
OW7 HW7B 0.8988 .
OW8 HW8A 0.8997 .
OW8 HW8B 0.9007 .
OW9 HW9A 0.9011 .
OW9 HW9B 0.8340 .
OW10 H10A 0.8922 .
OW10 H10B 0.8907 .
