#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:22:03 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/78/7707838.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_7707838
loop_
_publ_author_name
'Preißing, Lars'
'Behling, Elias'
'Schnepf, Andreas'
_publ_section_title
;
 GeClₓ[Co(CO)₃PR₃]₄₋ₓ (x =
 0-3; R = ⁿPr, ⁿBu): from cobalt substituted
 germanes to novel binary cluster compounds.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10789
_journal_page_last               10797
_journal_paper_doi               10.1039/d1dt02016a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety
'C108 H189 Co8 Ge7 O24 P7, 0.5[], 0.5[C4H8O], 0.5[C4H8O]'
_chemical_formula_sum            'C112 H197 Co8 Ge7 O25 P7'
_chemical_formula_weight         3140.04
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-07-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-07-12 deposited with the CCDC.	2021-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   19.3128(19)
_cell_length_b                   19.3128(19)
_cell_length_c                   22.471(3)
_cell_measurement_reflns_used    4103
_cell_measurement_temperature    150
_cell_measurement_theta_max      23.001
_cell_measurement_theta_min      2.183
_cell_volume                     7258.4(14)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1049
_diffrn_reflns_av_unetI/netI     0.0966
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            47737
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.386
_diffrn_reflns_theta_min         2.109
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    2.445
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1855 before and 0.0611 after correction. The Ratio of minimum to maximum transmission is 0.7794. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             3148
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.114
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         9910
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.0559
_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)+(0.0697P)²+3.4927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1647
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5504
_reflns_number_total             9910
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02016a2.cif
_cod_data_source_block           4_sq
_cod_depositor_comments
'Adding full bibliography for 7707835--7707841.cif.'
_cod_original_cell_volume        7258.5(18)
_cod_database_code               7707838
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C211-C213 = C212-C210 = C211-C210 = C210-C209
 1.54 with sigma of 0.02
 C310-C308 = C309-C307 = C314-C313 = C214-C212
 1.54 with sigma of 0.02
 C310-C308 \\sim C309-C307
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C307 \\sim C308: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C309 \\sim C310: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C211 \\sim C212: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C213 \\sim C214: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
4. Rigid body (RIGU) restrains
 C209, C210, C211, C212, C213, C214
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C311, C312, C313, C314, C315
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C305, C306, C307, C308, C309, C310
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H21C)=Sof(H21D)=Sof(C212)=Sof(H21G)=Sof(H21H)=Sof(C214)=Sof(H21L)=
 Sof(H21M)=Sof(H21N)=Sof(H30N)=Sof(H30O)=Sof(C307)=Sof(H30P)=Sof(H30Q)=
 Sof(C309)=Sof(H30T)=Sof(H30U)=Sof(H30V)=Sof(H31J)=Sof(H31K)=Sof(C315)=
 Sof(H31O)=Sof(H31P)=Sof(H31Q)=1-FVAR(1)
 Sof(H21A)=Sof(H21B)=Sof(C211)=Sof(H21E)=Sof(H21F)=Sof(C213)=Sof(H21I)=
 Sof(H21J)=Sof(H21K)=Sof(H30L)=Sof(H30M)=Sof(C308)=Sof(H30R)=Sof(H30S)=
 Sof(C310)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(H31H)=Sof(H31I)=Sof(C314)=
 Sof(H31L)=Sof(H31M)=Sof(H31N)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C101(H10A,H10B), C102(H10C,H10D), C103(H10E,H10F), C201(H20A,H20B), C202(H20C,
 H20D), C203(H20E,H20F), C205(H20J,H20K), C206(H20L,H20M), C207(H20N,H20O),
 C209(H20S,H20T), C210(H21A,H21B), C210(H21C,H21D), C211(H21E,H21F), C212(H21G,
 H21H), C301(H30A,H30B), C302(H30C,H30D), C303(H30E,H30F), C305(H30J,H30K),
 C306(H30L,H30M), C306(H30N,H30O), C307(H30P,H30Q), C308(H30R,H30S), C311(H31D,
 H31E), C312(H31F,H31G), C313(H31J,H31K), C313(H31H,H31I)
6.b Me refined with riding coordinates:
 C309(H30T,H30U,H30V), C310(H31A,H31B,H31C), C314(H31L,H31M,H31N)
6.c Idealised Me refined as rotating group:
 C104(H10G,H10H,H10I), C204(H20G,H20H,H20I), C208(H20P,H20Q,H20R), C213(H21I,
 H21J,H21K), C214(H21L,H21M,H21N), C304(H30G,H30H,H30I), C315(H31O,H31P,H31Q)
;
_platon_squeeze_special_details
;
A solvent mask was calculated and 88 electrons were found in a volume of 404Å³ in 3 voids per unit cell.
This is consistent with the presence of 0.5[], 0.5[C4H8O], 0.5[C4H8O] per Formula Unit which account for 80 electrons per unit cell.
;
_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'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
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
Ge1 Ge 0.3333 0.6667 0.68743(4) 0.0292(3) Uani 1 3 d S T P . .
Ge2 Ge 0.31206(4) 0.55181(4) 0.75311(2) 0.03027(17) Uani 1 1 d . . . . .
Ge3 Ge 0.22397(4) 0.57749(4) 0.81872(2) 0.03317(18) Uani 1 1 d . . . . .
Co1 Co 0.3333 0.6667 0.57986(6) 0.0364(4) Uani 1 3 d S T P . .
Co2 Co 0.28833(5) 0.42456(5) 0.71727(4) 0.0380(2) Uani 1 1 d . . . . .
Co3 Co 0.09428(5) 0.46814(5) 0.84963(4) 0.0451(3) Uani 1 1 d . . . . .
Co4 Co 0.3333 0.6667 0.89381(6) 0.0394(4) Uani 1 3 d S T P . .
P1 P 0.3333 0.6667 0.48250(12) 0.0437(7) Uani 1 3 d S T P . .
P2 P 0.26499(12) 0.30750(11) 0.68588(9) 0.0529(5) Uani 1 1 d . . . . .
P3 P -0.02472(12) 0.36884(12) 0.87597(10) 0.0629(6) Uani 1 1 d . . . . .
O12 O 0.3024(3) 0.7996(3) 0.5853(2) 0.0575(13) Uani 1 1 d . . . . .
O22 O 0.1244(3) 0.3871(3) 0.6961(2) 0.0569(13) Uani 1 1 d . . . . .
O24 O 0.4024(3) 0.5094(3) 0.6215(2) 0.0558(13) Uani 1 1 d . . . . .
O26 O 0.3455(3) 0.4052(3) 0.8324(2) 0.0667(15) Uani 1 1 d . . . . .
O32 O 0.0947(3) 0.5719(4) 0.9443(3) 0.0873(19) Uani 1 1 d . . . . .
O34 O 0.0351(3) 0.4806(3) 0.7333(2) 0.0619(14) Uani 1 1 d . . . . .
O36 O 0.1691(3) 0.3712(3) 0.8681(2) 0.0675(15) Uani 1 1 d . . . . .
O42 O 0.2717(3) 0.5144(3) 0.9572(2) 0.0651(15) Uani 1 1 d . . . . .
C11 C 0.3153(4) 0.7480(4) 0.5848(2) 0.0425(16) Uani 1 1 d . . . . .
C21 C 0.1902(4) 0.4033(4) 0.7060(3) 0.0433(16) Uani 1 1 d . . . . .
C23 C 0.3585(4) 0.4780(4) 0.6599(3) 0.0451(16) Uani 1 1 d . . . . .
C25 C 0.3237(4) 0.4144(4) 0.7872(3) 0.0459(16) Uani 1 1 d . . . . .
C31 C 0.0962(4) 0.5324(5) 0.9070(3) 0.060(2) Uani 1 1 d . . . . .
C33 C 0.0604(4) 0.4776(4) 0.7784(4) 0.0526(18) Uani 1 1 d . . . . .
C35 C 0.1412(4) 0.4105(4) 0.8601(3) 0.0490(17) Uani 1 1 d . . . . .
C41 C 0.2958(4) 0.5720(4) 0.9298(3) 0.0521(18) Uani 1 1 d . . . . .
C101 C 0.2603(4) 0.6849(4) 0.4462(3) 0.0514(18) Uani 1 1 d . . . . .
H10A H 0.2754 0.7414 0.4532 0.062 Uiso 1 1 calc R . . . .
H10B H 0.2635 0.6783 0.4028 0.062 Uiso 1 1 calc R . . . .
C102 C 0.1725(4) 0.6315(4) 0.4656(3) 0.0530(18) Uani 1 1 d . . . . .
H10C H 0.1580 0.5747 0.4628 0.064 Uiso 1 1 calc R . . . .
H10D H 0.1667 0.6429 0.5077 0.064 Uiso 1 1 calc R . . . .
C103 C 0.1156(5) 0.6452(5) 0.4273(3) 0.066(2) Uani 1 1 d . . . . .
H10E H 0.1211 0.6331 0.3853 0.079 Uiso 1 1 calc R . . . .
H10F H 0.1308 0.7023 0.4296 0.079 Uiso 1 1 calc R . . . .
C104 C 0.0279(5) 0.5935(6) 0.4464(4) 0.096(3) Uani 1 1 d . . . . .
H10G H -0.0068 0.5989 0.4172 0.144 Uiso 1 1 calc GR . . . .
H10H H 0.0203 0.6111 0.4855 0.144 Uiso 1 1 calc GR . . . .
H10I H 0.0142 0.5374 0.4487 0.144 Uiso 1 1 calc GR . . . .
C201 C 0.2253(5) 0.2284(4) 0.7406(4) 0.077(3) Uani 1 1 d . . . . .
H20A H 0.2115 0.1778 0.7201 0.092 Uiso 1 1 calc R . . . .
H20B H 0.2684 0.2393 0.7694 0.092 Uiso 1 1 calc R . . . .
C202 C 0.1529(5) 0.2155(4) 0.7753(4) 0.076(3) Uani 1 1 d . . . . .
H20C H 0.1662 0.2659 0.7960 0.092 Uiso 1 1 calc R . . . .
H20D H 0.1093 0.2038 0.7468 0.092 Uiso 1 1 calc R . . . .
C203 C 0.1225(6) 0.1504(6) 0.8201(5) 0.113(4) Uani 1 1 d . . . . .
H20E H 0.1022 0.0989 0.7988 0.136 Uiso 1 1 calc R . . . .
H20F H 0.1680 0.1580 0.8451 0.136 Uiso 1 1 calc R . . . .
C204 C 0.0590(6) 0.1443(6) 0.8594(5) 0.110(4) Uani 1 1 d . . . . .
H20G H 0.0112 0.1307 0.8357 0.165 Uiso 1 1 calc GR . . . .
H20H H 0.0771 0.1957 0.8794 0.165 Uiso 1 1 calc GR . . . .
H20I H 0.0462 0.1026 0.8892 0.165 Uiso 1 1 calc GR . . . .
C205 C 0.3511(5) 0.3042(4) 0.6570(3) 0.062(2) Uani 1 1 d . . . . .
H20J H 0.3345 0.2480 0.6472 0.075 Uiso 1 1 calc R . . . .
H20K H 0.3683 0.3352 0.6195 0.075 Uiso 1 1 calc R . . . .
C206 C 0.4220(4) 0.3362(5) 0.6987(3) 0.061(2) Uani 1 1 d . . . . .
H20L H 0.4393 0.3927 0.7081 0.073 Uiso 1 1 calc R . . . .
H20M H 0.4050 0.3056 0.7363 0.073 Uiso 1 1 calc R . . . .
C207 C 0.4922(5) 0.3319(5) 0.6737(4) 0.072(2) Uani 1 1 d . . . . .
H20N H 0.4756 0.2752 0.6658 0.087 Uiso 1 1 calc R . . . .
H20O H 0.5080 0.3608 0.6353 0.087 Uiso 1 1 calc R . . . .
C208 C 0.5634(6) 0.3668(6) 0.7145(4) 0.092(3) Uani 1 1 d . . . . .
H20P H 0.6101 0.3724 0.6929 0.138 Uiso 1 1 calc GR . . . .
H20Q H 0.5523 0.3313 0.7487 0.138 Uiso 1 1 calc GR . . . .
H20R H 0.5743 0.4194 0.7283 0.138 Uiso 1 1 calc GR . . . .
C209 C 0.1925(5) 0.2621(5) 0.6263(4) 0.078(2) Uani 1 1 d D U . . .
H20S H 0.1927 0.2135 0.6128 0.093 Uiso 1 1 calc R . . . .
H20T H 0.1387 0.2451 0.6426 0.093 Uiso 1 1 calc R . . . .
C210 C 0.2063(6) 0.3158(5) 0.5722(4) 0.091(3) Uani 1 1 d D U . . .
H21A H 0.2437 0.3121 0.5440 0.110 Uiso 0.319(10) 1 calc R . . A 1
H21B H 0.2296 0.3722 0.5849 0.110 Uiso 0.319(10) 1 calc R . . A 1
H21C H 0.2041 0.3638 0.5847 0.110 Uiso 0.681(10) 1 calc R . . A 2
H21D H 0.2600 0.3336 0.5555 0.110 Uiso 0.681(10) 1 calc R . . A 2
C211 C 0.1214(16) 0.286(3) 0.5410(14) 0.123(7) Uani 0.319(10) 1 d D U . A 1
H21E H 0.0833 0.2289 0.5502 0.148 Uiso 0.319(10) 1 calc R . . A 1
H21F H 0.0977 0.3189 0.5527 0.148 Uiso 0.319(10) 1 calc R . . A 1
C212 C 0.1427(13) 0.2705(12) 0.5246(9) 0.139(6) Uani 0.681(10) 1 d D U . A 2
H21G H 0.1646 0.2494 0.4943 0.167 Uiso 0.681(10) 1 calc R . . A 2
H21H H 0.0958 0.2246 0.5432 0.167 Uiso 0.681(10) 1 calc R . . A 2
C213 C 0.145(3) 0.297(3) 0.4764(14) 0.167(11) Uani 0.319(10) 1 d D U . A 1
H21I H 0.2000 0.3423 0.4724 0.251 Uiso 0.319(10) 1 calc GR . . A 1
H21J H 0.1087 0.3082 0.4536 0.251 Uiso 0.319(10) 1 calc GR . . A 1
H21K H 0.1430 0.2485 0.4611 0.251 Uiso 0.319(10) 1 calc GR . . A 1
C214 C 0.1175(16) 0.3208(13) 0.4958(10) 0.171(8) Uani 0.681(10) 1 d D U . A 2
H21L H 0.1641 0.3736 0.4883 0.257 Uiso 0.681(10) 1 calc GR . . A 2
H21M H 0.0797 0.3266 0.5215 0.257 Uiso 0.681(10) 1 calc GR . . A 2
H21N H 0.0914 0.2965 0.4579 0.257 Uiso 0.681(10) 1 calc GR . . A 2
C301 C -0.0863(4) 0.3052(4) 0.8131(4) 0.068(2) Uani 1 1 d . . . . .
H30A H -0.1376 0.2626 0.8295 0.082 Uiso 1 1 calc R . . . .
H30B H -0.0986 0.3385 0.7865 0.082 Uiso 1 1 calc R . . . .
C302 C -0.0504(5) 0.2664(5) 0.7762(3) 0.066(2) Uani 1 1 d . . . . .
H30C H 0.0067 0.3056 0.7691 0.079 Uiso 1 1 calc R . . . .
H30D H -0.0532 0.2210 0.7987 0.079 Uiso 1 1 calc R . . . .
C303 C -0.0912(5) 0.2370(5) 0.7182(4) 0.077(2) Uani 1 1 d . . . . .
H30E H -0.0891 0.2823 0.6961 0.092 Uiso 1 1 calc R . . . .
H30F H -0.1481 0.1974 0.7255 0.092 Uiso 1 1 calc R . . . .
C304 C -0.0551(5) 0.1989(5) 0.6802(4) 0.096(3) Uani 1 1 d . . . . .
H30G H -0.0906 0.1712 0.6466 0.144 Uiso 1 1 calc GR . . . .
H30H H -0.0481 0.1603 0.7040 0.144 Uiso 1 1 calc GR . . . .
H30I H -0.0030 0.2403 0.6651 0.144 Uiso 1 1 calc GR . . . .
C305 C -0.0888(5) 0.3978(6) 0.9147(4) 0.088(3) Uani 1 1 d . U . . .
H30J H -0.1387 0.3488 0.9264 0.106 Uiso 1 1 calc R . . . .
H30K H -0.0615 0.4265 0.9516 0.106 Uiso 1 1 calc R . . . .
C306 C -0.1095(6) 0.4486(6) 0.8796(4) 0.095(3) Uani 1 1 d . U . . .
H30L H -0.1547 0.4144 0.8529 0.113 Uiso 0.319(10) 1 calc R . . A 1
H30M H -0.0633 0.4845 0.8543 0.113 Uiso 0.319(10) 1 calc R . . A 1
H30N H -0.1443 0.4176 0.8459 0.113 Uiso 0.681(10) 1 calc R . . A 2
H30O H -0.0603 0.4943 0.8631 0.113 Uiso 0.681(10) 1 calc R . . A 2
C307 C -0.1516(15) 0.4786(12) 0.9175(11) 0.122(5) Uani 0.681(10) 1 d D U . A 2
H30P H -0.1182 0.5054 0.9528 0.147 Uiso 0.681(10) 1 calc R . . A 2
H30Q H -0.2023 0.4325 0.9317 0.147 Uiso 0.681(10) 1 calc R . . A 2
C308 C -0.136(3) 0.506(3) 0.923(3) 0.124(6) Uani 0.319(10) 1 d D U . A 1
H30R H -0.1263 0.5058 0.9666 0.149 Uiso 0.319(10) 1 calc R . . A 1
H30S H -0.1191 0.5605 0.9081 0.149 Uiso 0.319(10) 1 calc R . . A 1
C309 C -0.1707(11) 0.5381(12) 0.8851(7) 0.132(6) Uani 0.681(10) 1 d D U . A 2
H30T H -0.1984 0.5556 0.9125 0.197 Uiso 0.681(10) 1 calc R . . A 2
H30U H -0.1208 0.5846 0.8717 0.197 Uiso 0.681(10) 1 calc R . . A 2
H30V H -0.2050 0.5117 0.8506 0.197 Uiso 0.681(10) 1 calc R . . A 2
C310 C -0.218(2) 0.439(3) 0.9009(17) 0.148(9) Uani 0.319(10) 1 d D U . A 1
H31A H -0.2607 0.4469 0.9169 0.222 Uiso 0.319(10) 1 calc R . . A 1
H31B H -0.2193 0.4400 0.8573 0.222 Uiso 0.319(10) 1 calc R . . A 1
H31C H -0.2263 0.3869 0.9141 0.222 Uiso 0.319(10) 1 calc R . . A 1
C311 C -0.0251(5) 0.2953(5) 0.9278(4) 0.092(3) Uani 1 1 d . U . . .
H31D H -0.0811 0.2528 0.9350 0.111 Uiso 1 1 calc R . . . .
H31E H 0.0034 0.2701 0.9093 0.111 Uiso 1 1 calc R . . . .
C312 C 0.0141(7) 0.3319(6) 0.9869(4) 0.109(3) Uani 1 1 d . U . . .
H31F H 0.0703 0.3735 0.9796 0.131 Uiso 1 1 calc R . . . .
H31G H -0.0135 0.3585 1.0046 0.131 Uiso 1 1 calc R . . . .
C313 C 0.0127(10) 0.2734(9) 1.0304(6) 0.158(5) Uani 1 1 d D U . . .
H31J H 0.0377 0.3018 1.0680 0.189 Uiso 0.681(10) 1 calc R . . A 2
H31K H -0.0436 0.2333 1.0393 0.189 Uiso 0.681(10) 1 calc R . . A 2
H31H H 0.0202 0.2330 1.0088 0.189 Uiso 0.319(10) 1 calc R . . A 1
H31I H -0.0405 0.2453 1.0496 0.189 Uiso 0.319(10) 1 calc R . . A 1
C314 C 0.0797(17) 0.313(2) 1.0810(12) 0.139(12) Uani 0.319(10) 1 d D U . A 1
H31L H 0.0753 0.2708 1.1080 0.209 Uiso 0.319(10) 1 calc R . . A 1
H31M H 0.1328 0.3394 1.0626 0.209 Uiso 0.319(10) 1 calc R . . A 1
H31N H 0.0720 0.3518 1.1035 0.209 Uiso 0.319(10) 1 calc R . . A 1
C315 C 0.0510(15) 0.2348(14) 1.0118(8) 0.173(9) Uani 0.681(10) 1 d . U . A 2
H31O H 0.0132 0.1857 0.9909 0.260 Uiso 0.681(10) 1 calc GR . . A 2
H31P H 0.0731 0.2213 1.0462 0.260 Uiso 0.681(10) 1 calc GR . . A 2
H31Q H 0.0945 0.2695 0.9848 0.260 Uiso 0.681(10) 1 calc GR . . 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'
Co Co 0.3494 0.9721 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
Ge2 Ge1 Ge2 89.19(3) 2_665 . ?
Ge2 Ge1 Ge2 89.19(3) 3_565 . ?
Ge2 Ge1 Ge2 89.19(3) 3_565 2_665 ?
Co1 Ge1 Ge2 125.84(2) . 2_665 ?
Co1 Ge1 Ge2 125.84(2) . 3_565 ?
Co1 Ge1 Ge2 125.83(2) . . ?
Ge3 Ge2 Ge1 89.91(3) . . ?
Ge3 Ge2 Ge1 89.87(3) 2_665 . ?
Ge3 Ge2 Ge3 85.55(3) . 2_665 ?
Co2 Ge2 Ge1 124.58(4) . . ?
Co2 Ge2 Ge3 127.33(4) . 2_665 ?
Co2 Ge2 Ge3 127.19(3) . . ?
Ge2 Ge3 Ge2 90.97(3) . 3_565 ?
Ge2 Ge3 Co4 96.15(3) 3_565 . ?
Ge2 Ge3 Co4 96.19(3) . . ?
Co3 Ge3 Ge2 120.46(3) . . ?
Co3 Ge3 Ge2 123.08(4) . 3_565 ?
Co3 Ge3 Co4 122.49(4) . . ?
P1 Co1 Ge1 180.0 . . ?
C11 Co1 Ge1 86.38(18) 2_665 . ?
C11 Co1 Ge1 86.38(18) 3_565 . ?
C11 Co1 Ge1 86.38(18) . . ?
C11 Co1 P1 93.62(18) 2_665 . ?
C11 Co1 P1 93.62(18) . . ?
C11 Co1 P1 93.62(18) 3_565 . ?
C11 Co1 C11 119.60(4) . 3_565 ?
C11 Co1 C11 119.61(4) . 2_665 ?
C11 Co1 C11 119.61(4) 2_665 3_565 ?
P2 Co2 Ge2 178.93(7) . . ?
C21 Co2 Ge2 85.3(2) . . ?
C21 Co2 P2 94.1(2) . . ?
C21 Co2 C23 117.0(3) . . ?
C21 Co2 C25 122.6(3) . . ?
C23 Co2 Ge2 87.0(2) . . ?
C23 Co2 P2 94.0(2) . . ?
C25 Co2 Ge2 85.9(2) . . ?
C25 Co2 P2 93.7(2) . . ?
C25 Co2 C23 119.1(3) . . ?
P3 Co3 Ge3 178.83(8) . . ?
C31 Co3 Ge3 87.0(2) . . ?
C31 Co3 P3 93.5(2) . . ?
C33 Co3 Ge3 85.7(2) . . ?
C33 Co3 P3 93.1(2) . . ?
C33 Co3 C31 117.6(3) . . ?
C35 Co3 Ge3 87.4(2) . . ?
C35 Co3 P3 93.2(2) . . ?
C35 Co3 C31 120.4(3) . . ?
C35 Co3 C33 121.1(3) . . ?
Ge3 Co4 Ge3 81.75(4) 3_565 2_665 ?
Ge3 Co4 Ge3 81.75(4) . 2_665 ?
Ge3 Co4 Ge3 81.75(4) 3_565 . ?
C41 Co4 Ge3 95.8(2) 3_565 . ?
C41 Co4 Ge3 95.8(2) . 2_665 ?
C41 Co4 Ge3 162.3(2) 2_665 . ?
C41 Co4 Ge3 95.8(2) 2_665 3_565 ?
C41 Co4 Ge3 162.3(2) . 3_565 ?
C41 Co4 Ge3 80.5(2) . . ?
C41 Co4 Ge3 162.3(2) 3_565 2_665 ?
C41 Co4 Ge3 80.5(2) 3_565 3_565 ?
C41 Co4 Ge3 80.5(2) 2_665 2_665 ?
C41 Co4 C41 101.1(3) 3_565 . ?
C41 Co4 C41 101.1(3) . 2_665 ?
C41 Co4 C41 101.1(3) 3_565 2_665 ?
C101 P1 Co1 116.8(2) 2_665 . ?
C101 P1 Co1 116.8(2) . . ?
C101 P1 Co1 116.8(2) 3_565 . ?
C101 P1 C101 101.3(3) . 2_665 ?
C101 P1 C101 101.3(3) 3_565 2_665 ?
C101 P1 C101 101.3(3) . 3_565 ?
C201 P2 Co2 115.8(3) . . ?
C201 P2 C205 102.9(4) . . ?
C201 P2 C209 101.3(4) . . ?
C205 P2 Co2 115.6(2) . . ?
C209 P2 Co2 116.5(3) . . ?
C209 P2 C205 102.6(4) . . ?
C301 P3 Co3 114.4(2) . . ?
C305 P3 Co3 115.7(3) . . ?
C305 P3 C301 105.0(4) . . ?
C305 P3 C311 101.2(4) . . ?
C311 P3 Co3 116.2(3) . . ?
C311 P3 C301 102.5(4) . . ?
O12 C11 Co1 176.7(5) . . ?
O22 C21 Co2 176.9(6) . . ?
O24 C23 Co2 176.9(6) . . ?
O26 C25 Co2 177.7(6) . . ?
O32 C31 Co3 177.7(7) . . ?
O34 C33 Co3 176.7(6) . . ?
O36 C35 Co3 177.4(6) . . ?
O42 C41 Co4 174.3(6) . . ?
C102 C101 P1 116.4(4) . . ?
C103 C102 C101 111.8(6) . . ?
C102 C103 C104 112.7(7) . . ?
C202 C201 P2 117.3(6) . . ?
C203 C202 C201 115.6(7) . . ?
C204 C203 C202 115.8(9) . . ?
C206 C205 P2 115.0(5) . . ?
C207 C206 C205 113.8(6) . . ?
C208 C207 C206 113.3(7) . . ?
C210 C209 P2 115.3(6) . . ?
C209 C210 C211 107.6(17) . . ?
C212 C210 C209 110.5(11) . . ?
C213 C211 C210 101(3) . . ?
C214 C212 C210 112.0(15) . . ?
C302 C301 P3 116.6(5) . . ?
C303 C302 C301 112.9(7) . . ?
C302 C303 C304 113.6(7) . . ?
C306 C305 P3 113.9(6) . . ?
C305 C306 C307 109.9(11) . . ?
C305 C306 C308 113(2) . . ?
C306 C307 C309 113.6(18) . . ?
C310 C308 C306 77(2) . . ?
C312 C311 P3 112.7(7) . . ?
C313 C312 C311 114.0(10) . . ?
C312 C313 C314 113.9(17) . . ?
C315 C313 C312 114.1(14) . . ?
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
Ge1 Ge2 2.5212(8) 3_565 ?
Ge1 Ge2 2.5212(8) 2_665 ?
Ge1 Ge2 2.5212(8) . ?
Ge1 Co1 2.4171(16) . ?
Ge2 Ge3 2.4815(9) . ?
Ge2 Ge3 2.4833(9) 2_665 ?
Ge2 Co2 2.4025(10) . ?
Ge3 Ge2 2.4833(9) 3_565 ?
Ge3 Co3 2.4343(11) . ?
Ge3 Co4 2.5762(11) . ?
Co1 P1 2.188(3) . ?
Co1 C11 1.775(8) 3_565 ?
Co1 C11 1.775(7) . ?
Co1 C11 1.775(8) 2_665 ?
Co2 P2 2.1892(19) . ?
Co2 C21 1.745(8) . ?
Co2 C23 1.778(7) . ?
Co2 C25 1.763(7) . ?
Co3 P3 2.214(2) . ?
Co3 C31 1.776(9) . ?
Co3 C33 1.772(8) . ?
Co3 C35 1.767(8) . ?
Co4 Ge3 2.5762(11) 2_665 ?
Co4 Ge3 2.5762(11) 3_565 ?
Co4 C41 1.787(8) 3_565 ?
Co4 C41 1.787(8) 2_665 ?
Co4 C41 1.787(8) . ?
P1 C101 1.811(6) . ?
P1 C101 1.811(7) 3_565 ?
P1 C101 1.811(6) 2_665 ?
P2 C201 1.806(8) . ?
P2 C205 1.816(7) . ?
P2 C209 1.815(8) . ?
P3 C301 1.860(8) . ?
P3 C305 1.814(8) . ?
P3 C311 1.833(9) . ?
O12 C11 1.142(7) . ?
O22 C21 1.168(7) . ?
O24 C23 1.149(7) . ?
O26 C25 1.147(7) . ?
O32 C31 1.144(8) . ?
O34 C33 1.140(8) . ?
O36 C35 1.143(8) . ?
O42 C41 1.147(8) . ?
C101 C102 1.543(9) . ?
C102 C103 1.519(9) . ?
C103 C104 1.536(11) . ?
C201 C202 1.509(10) . ?
C202 C203 1.483(11) . ?
C203 C204 1.468(12) . ?
C205 C206 1.512(10) . ?
C206 C207 1.509(9) . ?
C207 C208 1.502(11) . ?
C209 C210 1.532(10) . ?
C210 C211 1.601(18) . ?
C210 C212 1.532(13) . ?
C211 C213 1.51(2) . ?
C212 C214 1.439(16) . ?
C301 C302 1.499(10) . ?
C302 C303 1.482(10) . ?
C303 C304 1.508(11) . ?
C305 C306 1.463(12) . ?
C306 C307 1.48(2) . ?
C306 C308 1.74(5) . ?
C307 C309 1.553(15) . ?
C308 C310 1.550(16) . ?
C311 C312 1.518(13) . ?
C312 C313 1.486(14) . ?
C313 C314 1.599(18) . ?
C313 C315 1.35(2) . ?
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 37 11 ' '
2 0.000 0.000 0.500 303 39 '1 THF'
3 0.333 0.667 0.158 32 19 '0.5 THF'
4 0.667 0.333 0.842 32 19 '0.5 THF'
