#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:22:03 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/78/7707839.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_7707839
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         'C45 H81 Cl Co3 Ge O9 P3'
_chemical_formula_sum            'C45 H81 Cl Co3 Ge O9 P3'
_chemical_formula_weight         1143.83
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-06-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-06-17 deposited with the CCDC.	2021-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   43.184(3)
_cell_length_b                   12.2679(8)
_cell_length_c                   21.4813(13)
_cell_measurement_reflns_used    6090
_cell_measurement_temperature    150
_cell_measurement_theta_max      19.321
_cell_measurement_theta_min      2.378
_cell_volume                     11380.3(13)
_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 0.998
_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  0.1102
_diffrn_reflns_av_unetI/netI     0.1026
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            102875
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.376
_diffrn_reflns_theta_min         1.909
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    1.559
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1228 before and 0.0759 after correction. The Ratio of minimum to maximum transmission is 0.8143. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_description       block
_exptl_crystal_F_000             4784
_exptl_crystal_size_max          0.286
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.076
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details
;
 Flack x determined using 5491 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.015(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1211
_refine_ls_number_reflns         23226
_refine_ls_number_restraints     297
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0539
_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)+(0.0415P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1270
_reflns_Friedel_coverage         0.944
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                15319
_reflns_number_total             23226
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02016a2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7707835--7707841.cif.'
_cod_original_cell_volume        11380.2(12)
_cod_database_code               7707839
_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
 C614-C613 = C615-C614 = C616-C615 = C612-C611 = C611-C610 = C610-C609
 1.54 with sigma of 0.02
 C608-C607 = C602-C607 = C602-C601
 1.54 with sigma of 0.02
 C619-C623 = C622-C623 = C619-C618 = C622-C618 = C617-C618 = C621-C618 = C602-
 C601 = C602-C607 = C608-C607
 1.54 with sigma of 0.02
 C619-C620 = C623-C622
 1.54 with sigma of 0.02
 C613-C615
 2.54 with sigma of 0.04
 C609-C611
 2.54 with sigma of 0.04
 C613-C614 \\sim C614-C615
 with sigma of 0.02
 C609-C610 \\sim C610-C611
 with sigma of 0.02
 C613-C615 \\sim C614-C616
 with sigma of 0.02
 C609-C611 \\sim C610-C612
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C617 \\sim C621: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C613 \\sim C614 \\sim C615: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C609 \\sim C610 \\sim C611: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C609 \\sim C610 \\sim C611 \\sim C612 \\sim C613 \\sim C614 \\sim C615 \\sim
C616: within 6A with sigma of 0.01 and sigma for terminal atoms of 0.02
C601 \\sim C605: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C602 \\sim C606: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C603 \\sim C607: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C604 \\sim C608: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C620 \\sim C623: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C619) \\sim Ueq, Uanis(C622) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C607) \\sim Ueq, Uanis(C601) \\sim Ueq, Uanis(C602) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C623) \\sim Ueq, Uanis(C620) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C613, C614, C615
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C609, C610, C611
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C601, C602, C607, C608
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C605)=Sof(H60N)=Sof(H60O)=Sof(C606)=Sof(H60L)=Sof(H60M)=Sof(C607)=
 Sof(H60E)=Sof(H60F)=Sof(C608)=Sof(H60G)=Sof(H60H)=Sof(H60I)=Sof(C613)=
 Sof(H61H)=Sof(H61I)=Sof(C614)=Sof(H61J)=Sof(H61K)=Sof(C615)=Sof(H61L)=
 Sof(H61M)=Sof(C616)=Sof(H61N)=Sof(H61O)=Sof(H61P)=Sof(H61U)=Sof(H61V)=
 Sof(C619)=Sof(H61W)=Sof(H61X)=Sof(C620)=Sof(H62H)=Sof(H62I)=Sof(H62J)=
 Sof(C621)=Sof(H62A)=Sof(H62B)=1-FVAR(1)
 Sof(C601)=Sof(H60A)=Sof(H60B)=Sof(C602)=Sof(H60C)=Sof(H60D)=Sof(C603)=
 Sof(H60P)=Sof(H60Q)=Sof(C604)=Sof(H60R)=Sof(H60S)=Sof(H60T)=Sof(C609)=
 Sof(H60J)=Sof(H60K)=Sof(C610)=Sof(H61A)=Sof(H61B)=Sof(C611)=Sof(H61C)=
 Sof(H61D)=Sof(C612)=Sof(H61E)=Sof(H61F)=Sof(H61G)=Sof(C617)=Sof(H61Q)=
 Sof(H61R)=Sof(H61S)=Sof(H61T)=Sof(C622)=Sof(H62C)=Sof(H62D)=Sof(C623)=
 Sof(H62E)=Sof(H62F)=Sof(H62G)=FVAR(1)
6.a Free rotating group:
 C609(C610,C611), C613(C614,C615)
6.b Secondary CH2 refined with riding coordinates:
 C101(H10A,H10B), C102(H10C,H10D), C103(H10E,H10F), C105(H10J,H10K), C106(H10L,
 H10M), C107(H10N,H10O), C109(H10S,H10T), C110(H11A,H11B), C111(H11C,H11D),
 C201(H20A,H20B), C202(H20C,H20D), C203(H20E,H20F), C205(H20J,H20K), C206(H20L,
 H20M), C207(H20N,H20O), C209(H20S,H20T), C210(H21A,H21B), C211(H21C,H21D),
 C301(H30A,H30B), C302(H30C,H30D), C303(H30E,H30F), C305(H30J,H30K), C306(H30L,
 H30M), C307(H30N,H30O), C309(H30S,H30T), C310(H31A,H31B), C311(H31C,H31D),
 C401(H40A,H40B), C402(H40C,H40D), C403(H40E,H40F), C405(H40J,H40K), C406(H40L,
 H40M), C407(H40N,H40O), C409(H40S,H40T), C410(H41A,H41B), C411(H41C,H41D),
 C501(H50A,H50B), C502(H50C,H50D), C503(H50E,H50F), C505(H50J,H50K), C506(H50L,
 H50M), C507(H50N,H50O), C509(H50S,H50T), C510(H51A,H51B), C511(H51C,H51D),
 C601(H60A,H60B), C602(H60C,H60D), C603(H60P,H60Q), C605(H60N,H60O), C606(H60L,
 H60M), C607(H60E,H60F), C609(H60J,H60K), C610(H61A,H61B), C611(H61C,H61D),
 C613(H61H,H61I), C614(H61J,H61K), C615(H61L,H61M), C617(H61Q,H61R), C618(H61U,
 H61V), C618(H61S,H61T), C619(H61W,H61X), C621(H62A,H62B), C622(H62C,H62D)
6.c Me refined with riding coordinates:
 C104(H10G,H10H,H10I), C108(H10P,H10Q,H10R), C112(H11E,H11F,H11G), C204(H20G,
 H20H,H20I), C208(H20P,H20Q,H20R), C212(H21E,H21F,H21G), C304(H30G,H30H,H30I),
 C308(H30P,H30Q,H30R), C312(H31E,H31F,H31G), C404(H40G,H40H,H40I), C408(H40P,
 H40Q,H40R), C412(H41E,H41F,H41G), C504(H50G,H50H,H50I), C508(H50P,H50Q,H50R),
 C512(H51E,H51F,H51G), C604(H60R,H60S,H60T), C608(H60G,H60H,H60I), C612(H61E,
 H61F,H61G), C616(H61N,H61O,H61P), C620(H62H,H62I,H62J), C623(H62E,H62F,H62G)
;
_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, z'
'-x+1/2, y, 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
Ge1 Ge 0.04107(2) 0.53429(7) 0.49539(4) 0.0252(2) Uani 1 1 d . . . . .
Co1 Co 0.08591(3) 0.46371(9) 0.55251(5) 0.0297(3) Uani 1 1 d . . . . .
Co2 Co 0.03528(3) 0.73209(9) 0.50157(6) 0.0294(3) Uani 1 1 d . . . . .
Co3 Co 0.03593(3) 0.46415(9) 0.38933(5) 0.0287(3) Uani 1 1 d . . . . .
Cl1 Cl -0.00100(5) 0.46601(18) 0.54720(11) 0.0361(5) Uani 1 1 d . . . . .
P1 P 0.12940(6) 0.4069(2) 0.59722(12) 0.0366(6) Uani 1 1 d . . . . .
P2 P 0.03542(5) 0.91273(17) 0.50455(11) 0.0334(5) Uani 1 1 d . . . . .
P3 P 0.03349(6) 0.4108(2) 0.29098(11) 0.0348(6) Uani 1 1 d . . . . .
O12 O 0.05355(16) 0.2577(6) 0.5760(3) 0.0478(18) Uani 1 1 d . . . . .
O14 O 0.12065(16) 0.4923(6) 0.4374(3) 0.0511(19) Uani 1 1 d . . . . .
O16 O 0.07785(19) 0.6335(6) 0.6462(3) 0.063(2) Uani 1 1 d . . . . .
O22 O 0.0102(2) 0.7159(6) 0.6272(3) 0.069(2) Uani 1 1 d . . . . .
O24 O -0.01070(18) 0.7325(6) 0.4022(4) 0.062(2) Uani 1 1 d . . . . .
O26 O 0.10167(15) 0.7394(5) 0.4789(3) 0.0476(18) Uani 1 1 d . . . . .
O32 O 0.07475(16) 0.6456(5) 0.3500(3) 0.0427(17) Uani 1 1 d . . . . .
O34 O 0.06291(17) 0.2572(6) 0.4278(3) 0.0480(19) Uani 1 1 d . . . . .
O36 O -0.03128(15) 0.4850(6) 0.3991(3) 0.0521(19) Uani 1 1 d . . . . .
C11 C 0.0657(2) 0.3391(9) 0.5661(4) 0.037(2) Uani 1 1 d . . . . .
C13 C 0.1063(2) 0.4837(7) 0.4815(5) 0.039(2) Uani 1 1 d . . . . .
C15 C 0.0802(2) 0.5696(8) 0.6086(4) 0.041(2) Uani 1 1 d . . . . .
C21 C 0.0202(2) 0.7196(7) 0.5776(5) 0.040(2) Uani 1 1 d . . . . .
C23 C 0.0073(2) 0.7281(8) 0.4410(5) 0.042(3) Uani 1 1 d . . . . .
C25 C 0.0755(2) 0.7338(6) 0.4872(4) 0.033(2) Uani 1 1 d . . . . .
C31 C 0.0598(2) 0.5763(7) 0.3670(4) 0.030(2) Uani 1 1 d . . . . .
C33 C 0.0521(2) 0.3387(8) 0.4141(4) 0.036(2) Uani 1 1 d . . . . .
C35 C -0.0048(2) 0.4783(7) 0.3965(4) 0.035(2) Uani 1 1 d . . . . .
C101 C 0.1637(2) 0.4855(8) 0.5755(5) 0.047(3) Uani 1 1 d . . . . .
H10A H 0.1813 0.4623 0.6020 0.057 Uiso 1 1 calc R . . . .
H10B H 0.1691 0.4686 0.5318 0.057 Uiso 1 1 calc R . . . .
C102 C 0.1594(2) 0.6093(8) 0.5821(5) 0.051(3) Uani 1 1 d . . . . .
H10C H 0.1393 0.6301 0.5633 0.061 Uiso 1 1 calc R . . . .
H10D H 0.1585 0.6279 0.6269 0.061 Uiso 1 1 calc R . . . .
C103 C 0.1846(3) 0.6744(9) 0.5522(6) 0.068(3) Uani 1 1 d . . . . .
H10E H 0.1871 0.6497 0.5086 0.082 Uiso 1 1 calc R . . . .
H10F H 0.2043 0.6597 0.5742 0.082 Uiso 1 1 calc R . . . .
C104 C 0.1787(3) 0.7958(9) 0.5524(7) 0.086(4) Uani 1 1 d . . . . .
H10G H 0.1961 0.8333 0.5322 0.129 Uiso 1 1 calc R . . . .
H10H H 0.1596 0.8114 0.5297 0.129 Uiso 1 1 calc R . . . .
H10I H 0.1768 0.8214 0.5954 0.129 Uiso 1 1 calc R . . . .
C105 C 0.1308(2) 0.4077(9) 0.6821(4) 0.048(3) Uani 1 1 d . . . . .
H10J H 0.1504 0.3725 0.6954 0.057 Uiso 1 1 calc R . . . .
H10K H 0.1315 0.4843 0.6964 0.057 Uiso 1 1 calc R . . . .
C106 C 0.1037(2) 0.3499(9) 0.7148(4) 0.049(3) Uani 1 1 d . . . . .
H10L H 0.0847 0.3933 0.7082 0.059 Uiso 1 1 calc R . . . .
H10M H 0.1005 0.2780 0.6949 0.059 Uiso 1 1 calc R . . . .
C107 C 0.1082(2) 0.3333(9) 0.7838(4) 0.051(3) Uani 1 1 d . . . . .
H10N H 0.1262 0.2843 0.7902 0.062 Uiso 1 1 calc R . . . .
H10O H 0.1133 0.4044 0.8030 0.062 Uiso 1 1 calc R . . . .
C108 C 0.0809(3) 0.2864(11) 0.8163(6) 0.082(4) Uani 1 1 d . . . . .
H10P H 0.0856 0.2781 0.8607 0.123 Uiso 1 1 calc R . . . .
H10Q H 0.0631 0.3353 0.8113 0.123 Uiso 1 1 calc R . . . .
H10R H 0.0760 0.2150 0.7984 0.123 Uiso 1 1 calc R . . . .
C109 C 0.1403(3) 0.2673(9) 0.5800(5) 0.056(3) Uani 1 1 d . . . . .
H10S H 0.1610 0.2537 0.5984 0.067 Uiso 1 1 calc R . . . .
H10T H 0.1255 0.2182 0.6012 0.067 Uiso 1 1 calc R . . . .
C110 C 0.1415(2) 0.2355(8) 0.5111(5) 0.052(3) Uani 1 1 d . . . . .
H11A H 0.1218 0.2572 0.4910 0.062 Uiso 1 1 calc R . . . .
H11B H 0.1584 0.2766 0.4907 0.062 Uiso 1 1 calc R . . . .
C111 C 0.1466(2) 0.1160(8) 0.5006(6) 0.059(3) Uani 1 1 d . . . . .
H11C H 0.1660 0.0938 0.5216 0.071 Uiso 1 1 calc R . . . .
H11D H 0.1294 0.0749 0.5199 0.071 Uiso 1 1 calc R . . . .
C112 C 0.1486(3) 0.0861(11) 0.4334(7) 0.090(5) Uani 1 1 d . . . . .
H11E H 0.1519 0.0074 0.4295 0.135 Uiso 1 1 calc R . . . .
H11F H 0.1293 0.1062 0.4124 0.135 Uiso 1 1 calc R . . . .
H11G H 0.1659 0.1252 0.4141 0.135 Uiso 1 1 calc R . . . .
C201 C 0.0611(2) 0.9741(8) 0.4478(4) 0.043(3) Uani 1 1 d . . . . .
H20A H 0.0604 1.0543 0.4528 0.052 Uiso 1 1 calc R . . . .
H20B H 0.0825 0.9500 0.4564 0.052 Uiso 1 1 calc R . . . .
C202 C 0.0531(2) 0.9461(7) 0.3807(4) 0.044(3) Uani 1 1 d . . . . .
H20C H 0.0315 0.9691 0.3721 0.053 Uiso 1 1 calc R . . . .
H20D H 0.0542 0.8660 0.3752 0.053 Uiso 1 1 calc R . . . .
C203 C 0.0746(3) 1.0003(9) 0.3338(5) 0.053(3) Uani 1 1 d . . . . .
H20E H 0.0739 1.0802 0.3400 0.064 Uiso 1 1 calc R . . . .
H20F H 0.0961 0.9757 0.3416 0.064 Uiso 1 1 calc R . . . .
C204 C 0.0661(3) 0.9749(11) 0.2672(5) 0.090(5) Uani 1 1 d . . . . .
H20G H 0.0806 1.0117 0.2391 0.136 Uiso 1 1 calc R . . . .
H20H H 0.0671 0.8960 0.2604 0.136 Uiso 1 1 calc R . . . .
H20I H 0.0450 1.0006 0.2588 0.136 Uiso 1 1 calc R . . . .
C205 C -0.0019(2) 0.9781(6) 0.4930(5) 0.045(2) Uani 1 1 d . . . . .
H20J H -0.0117 0.9459 0.4557 0.053 Uiso 1 1 calc R . . . .
H20K H -0.0153 0.9607 0.5291 0.053 Uiso 1 1 calc R . . . .
C206 C -0.0013(2) 1.1026(7) 0.4850(6) 0.054(3) Uani 1 1 d . . . . .
H20L H 0.0130 1.1336 0.5163 0.065 Uiso 1 1 calc R . . . .
H20M H 0.0073 1.1195 0.4433 0.065 Uiso 1 1 calc R . . . .
C207 C -0.0324(2) 1.1591(7) 0.4913(5) 0.052(3) Uani 1 1 d . . . . .
H20N H -0.0305 1.2349 0.4761 0.062 Uiso 1 1 calc R . . . .
H20O H -0.0477 1.1212 0.4648 0.062 Uiso 1 1 calc R . . . .
C208 C -0.0439(3) 1.1608(10) 0.5562(6) 0.082(4) Uani 1 1 d . . . . .
H20P H -0.0639 1.1980 0.5576 0.123 Uiso 1 1 calc R . . . .
H20Q H -0.0462 1.0859 0.5712 0.123 Uiso 1 1 calc R . . . .
H20R H -0.0290 1.1997 0.5826 0.123 Uiso 1 1 calc R . . . .
C209 C 0.0481(3) 0.9715(7) 0.5788(5) 0.048(3) Uani 1 1 d . . . . .
H20S H 0.0483 1.0519 0.5746 0.058 Uiso 1 1 calc R . . . .
H20T H 0.0326 0.9528 0.6110 0.058 Uiso 1 1 calc R . . . .
C210 C 0.0796(3) 0.9354(9) 0.6013(5) 0.057(3) Uani 1 1 d . . . . .
H21A H 0.0950 0.9448 0.5677 0.069 Uiso 1 1 calc R . . . .
H21B H 0.0789 0.8573 0.6128 0.069 Uiso 1 1 calc R . . . .
C211 C 0.0887(3) 1.0036(12) 0.6577(6) 0.084(4) Uani 1 1 d . . . . .
H21C H 0.0889 1.0817 0.6460 0.101 Uiso 1 1 calc R . . . .
H21D H 0.0732 0.9935 0.6911 0.101 Uiso 1 1 calc R . . . .
C212 C 0.1190(4) 0.9727(13) 0.6804(8) 0.137(8) Uani 1 1 d . . . . .
H21E H 0.1244 1.0176 0.7166 0.205 Uiso 1 1 calc R . . . .
H21F H 0.1188 0.8957 0.6925 0.205 Uiso 1 1 calc R . . . .
H21G H 0.1344 0.9838 0.6475 0.205 Uiso 1 1 calc R . . . .
C301 C 0.0101(3) 0.4933(10) 0.2395(5) 0.071(4) Uani 1 1 d . . . . .
H30A H 0.0157 0.4735 0.1962 0.086 Uiso 1 1 calc R . . . .
H30B H -0.0117 0.4719 0.2457 0.086 Uiso 1 1 calc R . . . .
C302 C 0.0119(3) 0.6145(8) 0.2446(4) 0.048(3) Uani 1 1 d . . . . .
H30C H 0.0063 0.6340 0.2879 0.058 Uiso 1 1 calc R . . . .
H30D H 0.0338 0.6355 0.2387 0.058 Uiso 1 1 calc R . . . .
C303 C -0.0064(4) 0.6819(10) 0.2041(5) 0.084(4) Uani 1 1 d . . . . .
H30E H -0.0280 0.6552 0.2067 0.101 Uiso 1 1 calc R . . . .
H30F H 0.0008 0.6674 0.1611 0.101 Uiso 1 1 calc R . . . .
C304 C -0.0074(3) 0.8003(9) 0.2116(5) 0.071(4) Uani 1 1 d . . . . .
H30G H -0.0210 0.8318 0.1798 0.106 Uiso 1 1 calc R . . . .
H30H H -0.0155 0.8181 0.2530 0.106 Uiso 1 1 calc R . . . .
H30I H 0.0135 0.8304 0.2071 0.106 Uiso 1 1 calc R . . . .
C305 C 0.0714(3) 0.4115(12) 0.2513(5) 0.080(4) Uani 1 1 d . . . . .
H30J H 0.0683 0.3852 0.2082 0.096 Uiso 1 1 calc R . . . .
H30K H 0.0786 0.4881 0.2485 0.096 Uiso 1 1 calc R . . . .
C306 C 0.0963(2) 0.3471(10) 0.2792(5) 0.055(3) Uani 1 1 d . . . . .
H30L H 0.0881 0.2730 0.2868 0.065 Uiso 1 1 calc R . . . .
H30M H 0.1010 0.3793 0.3204 0.065 Uiso 1 1 calc R . . . .
C307 C 0.1263(3) 0.3353(12) 0.2448(6) 0.079(4) Uani 1 1 d . . . . .
H30N H 0.1218 0.3051 0.2031 0.095 Uiso 1 1 calc R . . . .
H30O H 0.1351 0.4090 0.2386 0.095 Uiso 1 1 calc R . . . .
C308 C 0.1499(3) 0.2673(11) 0.2737(6) 0.086(4) Uani 1 1 d . . . . .
H30P H 0.1684 0.2657 0.2472 0.128 Uiso 1 1 calc R . . . .
H30Q H 0.1554 0.2974 0.3146 0.128 Uiso 1 1 calc R . . . .
H30R H 0.1419 0.1931 0.2789 0.128 Uiso 1 1 calc R . . . .
C309 C 0.0210(3) 0.2735(10) 0.2753(6) 0.080(4) Uani 1 1 d . . . . .
H30S H 0.0198 0.2643 0.2296 0.096 Uiso 1 1 calc R . . . .
H30T H 0.0373 0.2232 0.2906 0.096 Uiso 1 1 calc R . . . .
C310 C -0.0099(3) 0.2376(9) 0.3032(5) 0.059(3) Uani 1 1 d . . . . .
H31A H -0.0263 0.2895 0.2905 0.071 Uiso 1 1 calc R . . . .
H31B H -0.0084 0.2394 0.3492 0.071 Uiso 1 1 calc R . . . .
C311 C -0.0190(3) 0.1215(10) 0.2821(7) 0.088(4) Uani 1 1 d . . . . .
H31C H -0.0243 0.1251 0.2373 0.106 Uiso 1 1 calc R . . . .
H31D H -0.0004 0.0748 0.2859 0.106 Uiso 1 1 calc R . . . .
C312 C -0.0432(4) 0.0691(14) 0.3124(7) 0.111(6) Uani 1 1 d . . . . .
H31E H -0.0463 -0.0032 0.2941 0.166 Uiso 1 1 calc R . . . .
H31F H -0.0382 0.0615 0.3567 0.166 Uiso 1 1 calc R . . . .
H31G H -0.0622 0.1121 0.3078 0.166 Uiso 1 1 calc R . . . .
Ge2 Ge 0.28616(2) 0.40730(7) 0.48929(4) 0.0314(2) Uani 1 1 d . . . . .
Co4 Co 0.26380(3) 0.47412(10) 0.39201(6) 0.0351(3) Uani 1 1 d . . . . .
Co5 Co 0.33726(3) 0.48184(9) 0.51377(6) 0.0325(3) Uani 1 1 d . . . . .
Co6 Co 0.28418(3) 0.20934(9) 0.49840(7) 0.0418(3) Uani 1 1 d . . . . .
Cl2 Cl 0.25443(6) 0.4720(2) 0.56532(11) 0.0472(6) Uani 1 1 d . . . . .
P4 P 0.24816(7) 0.5219(2) 0.29757(13) 0.0486(7) Uani 1 1 d . . . . .
P5 P 0.38588(6) 0.5353(2) 0.52785(11) 0.0355(6) Uani 1 1 d . . . . .
P6 P 0.28524(7) 0.0289(2) 0.49477(19) 0.0662(9) Uani 1 1 d . . . . .
O42 O 0.21628(17) 0.3052(6) 0.3969(4) 0.062(2) Uani 1 1 d . . . . .
O44 O 0.24651(18) 0.6800(6) 0.4489(4) 0.062(2) Uani 1 1 d . . . . .
O46 O 0.32580(16) 0.4540(6) 0.3393(3) 0.0506(19) Uani 1 1 d . . . . .
O52 O 0.31979(16) 0.6908(5) 0.4592(3) 0.0549(19) Uani 1 1 d . . . . .
O54 O 0.32386(16) 0.4628(7) 0.6471(3) 0.058(2) Uani 1 1 d . . . . .
O56 O 0.36176(15) 0.3071(5) 0.4362(3) 0.0492(18) Uani 1 1 d . . . . .
O62 O 0.3272(2) 0.2138(6) 0.6037(4) 0.074(3) Uani 1 1 d . . . . .
O64 O 0.21888(18) 0.2198(7) 0.5339(4) 0.071(2) Uani 1 1 d . . . . .
O66 O 0.30403(17) 0.2055(6) 0.3693(4) 0.055(2) Uani 1 1 d . . . . .
C41 C 0.2351(2) 0.3703(8) 0.3969(4) 0.043(2) Uani 1 1 d . . . . .
C43 C 0.2535(2) 0.5996(9) 0.4280(4) 0.040(2) Uani 1 1 d . . . . .
C45 C 0.3015(2) 0.4595(8) 0.3619(4) 0.040(2) Uani 1 1 d . . . . .
C51 C 0.3256(2) 0.6065(7) 0.4818(4) 0.038(2) Uani 1 1 d . . . . .
C53 C 0.3290(2) 0.4667(8) 0.5941(4) 0.039(2) Uani 1 1 d . . . . .
C55 C 0.3513(2) 0.3742(8) 0.4663(4) 0.036(2) Uani 1 1 d . . . . .
C61 C 0.3098(3) 0.2136(8) 0.5618(6) 0.053(3) Uani 1 1 d . . . . .
C63 C 0.2445(3) 0.2167(8) 0.5192(5) 0.048(3) Uani 1 1 d . . . . .
C65 C 0.2964(2) 0.2116(8) 0.4196(6) 0.046(3) Uani 1 1 d . . . . .
C401 C 0.2132(2) 0.6021(10) 0.2934(5) 0.062(3) Uani 1 1 d . . . . .
H40A H 0.2175 0.6746 0.3117 0.074 Uiso 1 1 calc R . . . .
H40B H 0.2081 0.6135 0.2489 0.074 Uiso 1 1 calc R . . . .
C402 C 0.1851(2) 0.5554(10) 0.3253(5) 0.065(3) Uani 1 1 d . . . . .
H40C H 0.1894 0.5499 0.3705 0.078 Uiso 1 1 calc R . . . .
H40D H 0.1815 0.4807 0.3095 0.078 Uiso 1 1 calc R . . . .
C403 C 0.1556(3) 0.6220(11) 0.3162(6) 0.079(4) Uani 1 1 d . . . . .
H40E H 0.1527 0.6349 0.2710 0.095 Uiso 1 1 calc R . . . .
H40F H 0.1378 0.5784 0.3310 0.095 Uiso 1 1 calc R . . . .
C404 C 0.1553(3) 0.7306(12) 0.3492(7) 0.094(5) Uani 1 1 d . . . . .
H40G H 0.1356 0.7678 0.3409 0.142 Uiso 1 1 calc R . . . .
H40H H 0.1576 0.7189 0.3941 0.142 Uiso 1 1 calc R . . . .
H40I H 0.1725 0.7755 0.3340 0.142 Uiso 1 1 calc R . . . .
C405 C 0.2761(3) 0.6004(11) 0.2537(5) 0.069(4) Uani 1 1 d . . . . .
H40J H 0.2940 0.5530 0.2439 0.083 Uiso 1 1 calc R . . . .
H40K H 0.2666 0.6227 0.2138 0.083 Uiso 1 1 calc R . . . .
C406 C 0.2880(3) 0.7025(10) 0.2872(6) 0.076(4) Uani 1 1 d . . . . .
H40L H 0.2703 0.7528 0.2935 0.091 Uiso 1 1 calc R . . . .
H40M H 0.2957 0.6810 0.3288 0.091 Uiso 1 1 calc R . . . .
C407 C 0.3133(4) 0.7630(13) 0.2539(6) 0.101(5) Uani 1 1 d . . . . .
H40N H 0.3052 0.7919 0.2140 0.122 Uiso 1 1 calc R . . . .
H40O H 0.3305 0.7123 0.2444 0.122 Uiso 1 1 calc R . . . .
C408 C 0.3253(5) 0.8562(15) 0.2933(9) 0.178(10) Uani 1 1 d . . . . .
H40P H 0.3417 0.8945 0.2708 0.268 Uiso 1 1 calc R . . . .
H40Q H 0.3083 0.9070 0.3022 0.268 Uiso 1 1 calc R . . . .
H40R H 0.3335 0.8275 0.3325 0.268 Uiso 1 1 calc R . . . .
C409 C 0.2398(2) 0.4076(10) 0.2444(4) 0.058(3) Uani 1 1 d . . . . .
H40S H 0.2216 0.3674 0.2603 0.069 Uiso 1 1 calc R . . . .
H40T H 0.2343 0.4376 0.2031 0.069 Uiso 1 1 calc R . . . .
C410 C 0.2662(3) 0.3287(10) 0.2364(5) 0.066(3) Uani 1 1 d . . . . .
H41A H 0.2836 0.3670 0.2158 0.079 Uiso 1 1 calc R . . . .
H41B H 0.2734 0.3056 0.2781 0.079 Uiso 1 1 calc R . . . .
C411 C 0.2585(3) 0.2314(12) 0.2001(6) 0.086(4) Uani 1 1 d . . . . .
H41C H 0.2525 0.2539 0.1575 0.103 Uiso 1 1 calc R . . . .
H41D H 0.2404 0.1951 0.2193 0.103 Uiso 1 1 calc R . . . .
C412 C 0.2854(4) 0.1491(12) 0.1960(7) 0.101(5) Uani 1 1 d . . . . .
H41E H 0.2790 0.0859 0.1713 0.152 Uiso 1 1 calc R . . . .
H41F H 0.3033 0.1839 0.1762 0.152 Uiso 1 1 calc R . . . .
H41G H 0.2911 0.1251 0.2380 0.152 Uiso 1 1 calc R . . . .
C501 C 0.3999(2) 0.6321(8) 0.4707(4) 0.042(2) Uani 1 1 d . . . . .
H50A H 0.3890 0.7022 0.4770 0.050 Uiso 1 1 calc R . . . .
H50B H 0.4222 0.6451 0.4785 0.050 Uiso 1 1 calc R . . . .
C502 C 0.3958(2) 0.5975(8) 0.4030(4) 0.038(2) Uani 1 1 d . . . . .
H50C H 0.4083 0.5313 0.3951 0.045 Uiso 1 1 calc R . . . .
H50D H 0.3738 0.5789 0.3956 0.045 Uiso 1 1 calc R . . . .
C503 C 0.4056(3) 0.6863(9) 0.3579(4) 0.055(3) Uani 1 1 d . . . . .
H50E H 0.3926 0.7517 0.3652 0.066 Uiso 1 1 calc R . . . .
H50F H 0.4274 0.7065 0.3665 0.066 Uiso 1 1 calc R . . . .
C504 C 0.4028(3) 0.6536(10) 0.2902(5) 0.084(4) Uani 1 1 d . . . . .
H50G H 0.4094 0.7143 0.2637 0.125 Uiso 1 1 calc R . . . .
H50H H 0.4159 0.5900 0.2822 0.125 Uiso 1 1 calc R . . . .
H50I H 0.3812 0.6353 0.2809 0.125 Uiso 1 1 calc R . . . .
C505 C 0.3949(2) 0.6022(8) 0.6013(4) 0.047(3) Uani 1 1 d . . . . .
H50J H 0.3915 0.5496 0.6356 0.057 Uiso 1 1 calc R . . . .
H50K H 0.4172 0.6218 0.6014 0.057 Uiso 1 1 calc R . . . .
C506 C 0.3760(3) 0.7050(9) 0.6145(5) 0.058(3) Uani 1 1 d . . . . .
H50L H 0.3780 0.7552 0.5787 0.070 Uiso 1 1 calc R . . . .
H50M H 0.3538 0.6845 0.6179 0.070 Uiso 1 1 calc R . . . .
C507 C 0.3853(3) 0.7652(10) 0.6733(5) 0.070(4) Uani 1 1 d . . . . .
H50N H 0.3844 0.7141 0.7089 0.084 Uiso 1 1 calc R . . . .
H50O H 0.4071 0.7899 0.6689 0.084 Uiso 1 1 calc R . . . .
C508 C 0.3652(3) 0.8625(13) 0.6873(7) 0.105(5) Uani 1 1 d . . . . .
H50P H 0.3724 0.8978 0.7256 0.158 Uiso 1 1 calc R . . . .
H50Q H 0.3663 0.9145 0.6527 0.158 Uiso 1 1 calc R . . . .
H50R H 0.3437 0.8386 0.6927 0.158 Uiso 1 1 calc R . . . .
C509 C 0.4149(2) 0.4288(8) 0.5246(5) 0.044(3) Uani 1 1 d . . . . .
H50S H 0.4156 0.3995 0.4816 0.053 Uiso 1 1 calc R . . . .
H50T H 0.4354 0.4613 0.5337 0.053 Uiso 1 1 calc R . . . .
C510 C 0.4093(2) 0.3336(8) 0.5701(5) 0.047(3) Uani 1 1 d . . . . .
H51A H 0.4101 0.3615 0.6133 0.057 Uiso 1 1 calc R . . . .
H51B H 0.3883 0.3037 0.5630 0.057 Uiso 1 1 calc R . . . .
C511 C 0.4325(3) 0.2437(12) 0.5630(8) 0.109(6) Uani 1 1 d . . . . .
H51C H 0.4536 0.2743 0.5674 0.131 Uiso 1 1 calc R . . . .
H51D H 0.4307 0.2121 0.5208 0.131 Uiso 1 1 calc R . . . .
C512 C 0.4280(4) 0.1532(11) 0.6114(7) 0.106(5) Uani 1 1 d . . . . .
H51E H 0.4436 0.0964 0.6051 0.159 Uiso 1 1 calc R . . . .
H51F H 0.4301 0.1838 0.6533 0.159 Uiso 1 1 calc R . . . .
H51G H 0.4073 0.1217 0.6067 0.159 Uiso 1 1 calc R . . . .
C601 C 0.3253(6) -0.031(2) 0.4975(13) 0.065(6) Uani 0.517(9) 1 d D U P A 1
H60A H 0.3335 -0.0221 0.5402 0.078 Uiso 0.517(9) 1 calc R . P A 1
H60B H 0.3238 -0.1098 0.4888 0.078 Uiso 0.517(9) 1 calc R . P A 1
C602 C 0.3489(5) 0.021(2) 0.4509(12) 0.066(6) Uani 0.517(9) 1 d D U P A 1
H60C H 0.3408 0.0105 0.4082 0.080 Uiso 0.517(9) 1 calc R . P A 1
H60D H 0.3498 0.1001 0.4589 0.080 Uiso 0.517(9) 1 calc R . P A 1
C603 C 0.3797(10) -0.021(6) 0.453(2) 0.112(9) Uani 0.517(9) 1 d . U P A 1
H60P H 0.3802 -0.0888 0.4278 0.134 Uiso 0.517(9) 1 calc R . P A 1
H60Q H 0.3843 -0.0416 0.4964 0.134 Uiso 0.517(9) 1 calc R . P A 1
C604 C 0.4059(7) 0.052(3) 0.4301(17) 0.107(10) Uani 0.517(9) 1 d . U P A 1
H60R H 0.4256 0.0130 0.4341 0.161 Uiso 0.517(9) 1 calc R . P A 1
H60S H 0.4024 0.0710 0.3864 0.161 Uiso 0.517(9) 1 calc R . P A 1
H60T H 0.4065 0.1184 0.4553 0.161 Uiso 0.517(9) 1 calc R . P A 1
C605 C 0.3176(7) -0.024(2) 0.4619(16) 0.076(7) Uani 0.483(9) 1 d . U P A 2
H60N H 0.3158 -0.1046 0.4624 0.092 Uiso 0.483(9) 1 calc R . P A 2
H60O H 0.3182 -0.0011 0.4177 0.092 Uiso 0.483(9) 1 calc R . P A 2
C606 C 0.3469(7) 0.006(3) 0.4907(18) 0.085(7) Uani 0.483(9) 1 d . U P A 2
H60L H 0.3451 -0.0217 0.5339 0.102 Uiso 0.483(9) 1 calc R . P A 2
H60M H 0.3460 0.0861 0.4940 0.102 Uiso 0.483(9) 1 calc R . P A 2
C607 C 0.3810(9) -0.019(7) 0.472(2) 0.111(9) Uani 0.483(9) 1 d D U P A 2
H60E H 0.3955 0.0205 0.4998 0.133 Uiso 0.483(9) 1 calc R . P A 2
H60F H 0.3853 -0.0979 0.4751 0.133 Uiso 0.483(9) 1 calc R . P A 2
C608 C 0.3845(10) 0.021(3) 0.4043(16) 0.121(11) Uani 0.483(9) 1 d D U P A 2
H60G H 0.4057 0.0073 0.3901 0.181 Uiso 0.483(9) 1 calc R . P A 2
H60H H 0.3699 -0.0187 0.3776 0.181 Uiso 0.483(9) 1 calc R . P A 2
H60I H 0.3801 0.0991 0.4023 0.181 Uiso 0.483(9) 1 calc R . P A 2
C609 C 0.2758(10) -0.0278(15) 0.5748(14) 0.126(6) Uani 0.517(9) 1 d D U P A 2
H60J H 0.2913 -0.0006 0.6051 0.152 Uiso 0.517(9) 1 calc R . P A 2
H60K H 0.2552 -0.0007 0.5879 0.152 Uiso 0.517(9) 1 calc R . P A 2
C610 C 0.2757(8) -0.1526(15) 0.5762(10) 0.128(6) Uani 0.517(9) 1 d DG U P A 2
H61A H 0.2588 -0.1798 0.5490 0.153 Uiso 0.517(9) 1 calc R . P A 2
H61B H 0.2956 -0.1799 0.5594 0.153 Uiso 0.517(9) 1 calc R . P A 2
C611 C 0.2711(10) -0.1973(19) 0.6421(12) 0.129(6) Uani 0.517(9) 1 d DG U P A 2
H61C H 0.2491 -0.1929 0.6549 0.154 Uiso 0.517(9) 1 calc R . P A 2
H61D H 0.2840 -0.1573 0.6726 0.154 Uiso 0.517(9) 1 calc R . P A 2
C612 C 0.2817(10) -0.316(2) 0.6359(17) 0.154(7) Uani 0.517(9) 1 d D U P A 2
H61E H 0.2796 -0.3530 0.6762 0.231 Uiso 0.517(9) 1 calc R . P A 2
H61F H 0.2688 -0.3535 0.6049 0.231 Uiso 0.517(9) 1 calc R . P A 2
H61G H 0.3033 -0.3182 0.6225 0.231 Uiso 0.517(9) 1 calc R . P A 2
C613 C 0.2625(10) -0.054(3) 0.5454(12) 0.126(6) Uani 0.483(9) 1 d D U P A 1
H61H H 0.2407 -0.0297 0.5442 0.151 Uiso 0.483(9) 1 calc R . P A 1
H61I H 0.2632 -0.1309 0.5310 0.151 Uiso 0.483(9) 1 calc R . P A 1
C614 C 0.2746(8) -0.0478(18) 0.6124(13) 0.128(6) Uani 0.483(9) 1 d DG U P A 1
H61J H 0.2975 -0.0505 0.6119 0.154 Uiso 0.483(9) 1 calc R . P A 1
H61K H 0.2683 0.0227 0.6309 0.154 Uiso 0.483(9) 1 calc R . P A 1
C615 C 0.2623(9) -0.141(2) 0.6528(12) 0.129(6) Uani 0.483(9) 1 d DG U P A 1
H61L H 0.2689 -0.1314 0.6966 0.155 Uiso 0.483(9) 1 calc R . P A 1
H61M H 0.2394 -0.1431 0.6515 0.155 Uiso 0.483(9) 1 calc R . P A 1
C616 C 0.2757(10) -0.2450(18) 0.6259(17) 0.120(7) Uani 0.483(9) 1 d D U P A 1
H61N H 0.2685 -0.3076 0.6503 0.180 Uiso 0.483(9) 1 calc R . P A 1
H61O H 0.2690 -0.2531 0.5826 0.180 Uiso 0.483(9) 1 calc R . P A 1
H61P H 0.2984 -0.2415 0.6275 0.180 Uiso 0.483(9) 1 calc R . P A 1
C617 C 0.2723(5) -0.0368(16) 0.4194(12) 0.061(6) Uani 0.517(9) 1 d D U P A 1
H61Q H 0.2886 -0.0266 0.3876 0.073 Uiso 0.517(9) 1 calc R . P A 1
H61R H 0.2697 -0.1161 0.4261 0.073 Uiso 0.517(9) 1 calc R . P A 1
C618 C 0.2421(3) 0.0102(11) 0.3952(7) 0.091(4) Uani 1 1 d D . . . .
H61U H 0.2356 0.0874 0.3975 0.109 Uiso 0.483(9) 1 calc R . P A 2
H61V H 0.2618 0.0090 0.3713 0.109 Uiso 0.483(9) 1 calc R . P A 2
H61S H 0.2254 -0.0059 0.4253 0.109 Uiso 0.517(9) 1 calc R . P A 1
H61T H 0.2441 0.0904 0.3919 0.109 Uiso 0.517(9) 1 calc R . P A 1
C619 C 0.2336(6) -0.036(2) 0.3327(12) 0.076(9) Uani 0.483(9) 1 d D U P A 1
H61W H 0.2333 -0.1162 0.3356 0.092 Uiso 0.483(9) 1 calc R . P A 1
H61X H 0.2498 -0.0154 0.3024 0.092 Uiso 0.483(9) 1 calc R . P A 1
C620 C 0.2027(10) 0.002(6) 0.308(3) 0.111(13) Uani 0.483(9) 1 d D U P A 1
H62H H 0.1988 -0.0310 0.2674 0.167 Uiso 0.483(9) 1 calc R . P A 1
H62I H 0.1863 -0.0190 0.3371 0.167 Uiso 0.483(9) 1 calc R . P A 1
H62J H 0.2029 0.0819 0.3038 0.167 Uiso 0.483(9) 1 calc R . P A 1
C621 C 0.2500(7) -0.0236(19) 0.4598(11) 0.074(7) Uani 0.483(9) 1 d D U P A 2
H62A H 0.2512 -0.1042 0.4605 0.089 Uiso 0.483(9) 1 calc R . P A 2
H62B H 0.2325 -0.0025 0.4870 0.089 Uiso 0.483(9) 1 calc R . P A 2
C622 C 0.2194(6) -0.0453(19) 0.3575(11) 0.067(7) Uani 0.517(9) 1 d D U P A 2
H62C H 0.2010 -0.0615 0.3836 0.081 Uiso 0.517(9) 1 calc R . P A 2
H62D H 0.2281 -0.1158 0.3435 0.081 Uiso 0.517(9) 1 calc R . P A 2
C623 C 0.2088(10) 0.021(5) 0.299(2) 0.107(12) Uani 0.517(9) 1 d D U P A 2
H62E H 0.1934 -0.0212 0.2760 0.161 Uiso 0.517(9) 1 calc R . P A 2
H62F H 0.1996 0.0901 0.3128 0.161 Uiso 0.517(9) 1 calc R . P A 2
H62G H 0.2267 0.0357 0.2727 0.161 Uiso 0.517(9) 1 calc R . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
Co2 Ge1 Co1 113.87(5) . . ?
Co2 Ge1 Co3 113.01(5) . . ?
Co3 Ge1 Co1 114.46(5) . . ?
Cl1 Ge1 Co1 104.74(7) . . ?
Cl1 Ge1 Co2 104.82(7) . . ?
Cl1 Ge1 Co3 104.60(7) . . ?
P1 Co1 Ge1 174.48(9) . . ?
C11 Co1 Ge1 89.9(3) . . ?
C11 Co1 P1 94.2(3) . . ?
C11 Co1 C15 116.4(4) . . ?
C13 Co1 Ge1 85.0(3) . . ?
C13 Co1 P1 89.7(3) . . ?
C13 Co1 C11 120.1(4) . . ?
C13 Co1 C15 123.1(4) . . ?
C15 Co1 Ge1 88.4(3) . . ?
C15 Co1 P1 93.0(3) . . ?
P2 Co2 Ge1 173.80(8) . . ?
C21 Co2 Ge1 90.1(3) . . ?
C21 Co2 P2 93.5(3) . . ?
C21 Co2 C23 115.1(5) . . ?
C23 Co2 Ge1 90.2(3) . . ?
C23 Co2 P2 92.9(3) . . ?
C25 Co2 Ge1 84.4(3) . . ?
C25 Co2 P2 89.5(3) . . ?
C25 Co2 C21 121.7(5) . . ?
C25 Co2 C23 122.8(5) . . ?
P3 Co3 Ge1 175.72(9) . . ?
C31 Co3 Ge1 85.8(3) . . ?
C31 Co3 P3 89.9(3) . . ?
C33 Co3 Ge1 89.4(3) . . ?
C33 Co3 P3 92.8(3) . . ?
C33 Co3 C31 121.5(4) . . ?
C33 Co3 C35 116.8(4) . . ?
C35 Co3 Ge1 88.6(3) . . ?
C35 Co3 P3 93.7(3) . . ?
C35 Co3 C31 121.3(4) . . ?
C101 P1 Co1 114.1(3) . . ?
C105 P1 Co1 117.3(3) . . ?
C105 P1 C101 103.0(5) . . ?
C109 P1 Co1 115.4(4) . . ?
C109 P1 C101 103.6(5) . . ?
C109 P1 C105 101.5(5) . . ?
C201 P2 Co2 113.4(3) . . ?
C201 P2 C205 105.5(5) . . ?
C201 P2 C209 103.9(5) . . ?
C205 P2 Co2 115.8(3) . . ?
C205 P2 C209 102.1(5) . . ?
C209 P2 Co2 114.8(3) . . ?
C301 P3 Co3 116.4(4) . . ?
C301 P3 C305 102.1(6) . . ?
C305 P3 Co3 113.4(4) . . ?
C309 P3 Co3 118.0(4) . . ?
C309 P3 C301 104.0(6) . . ?
C309 P3 C305 100.6(6) . . ?
O12 C11 Co1 177.6(8) . . ?
O14 C13 Co1 176.0(8) . . ?
O16 C15 Co1 176.1(9) . . ?
O22 C21 Co2 177.2(9) . . ?
O24 C23 Co2 175.7(9) . . ?
O26 C25 Co2 177.0(8) . . ?
O32 C31 Co3 176.6(8) . . ?
O34 C33 Co3 177.4(8) . . ?
O36 C35 Co3 177.3(8) . . ?
C102 C101 P1 113.5(7) . . ?
C103 C102 C101 113.5(9) . . ?
C102 C103 C104 113.7(10) . . ?
C106 C105 P1 115.3(7) . . ?
C107 C106 C105 114.3(8) . . ?
C108 C107 C106 114.3(9) . . ?
C110 C109 P1 116.5(7) . . ?
C111 C110 C109 113.5(9) . . ?
C112 C111 C110 113.2(10) . . ?
C202 C201 P2 113.9(7) . . ?
C201 C202 C203 112.9(8) . . ?
C204 C203 C202 112.9(10) . . ?
C206 C205 P2 116.0(6) . . ?
C207 C206 C205 115.3(8) . . ?
C208 C207 C206 112.8(10) . . ?
C210 C209 P2 115.6(7) . . ?
C209 C210 C211 109.1(10) . . ?
C212 C211 C210 111.0(13) . . ?
C302 C301 P3 119.0(8) . . ?
C303 C302 C301 120.1(10) . . ?
C302 C303 C304 121.5(11) . . ?
C306 C305 P3 117.4(9) . . ?
C305 C306 C307 119.1(10) . . ?
C308 C307 C306 116.8(11) . . ?
C310 C309 P3 117.2(9) . . ?
C309 C310 C311 111.9(10) . . ?
C312 C311 C310 118.7(13) . . ?
Co4 Ge2 Co5 114.52(5) . . ?
Co6 Ge2 Co4 112.89(6) . . ?
Co6 Ge2 Co5 112.76(5) . . ?
Cl2 Ge2 Co4 105.01(8) . . ?
Cl2 Ge2 Co5 104.98(8) . . ?
Cl2 Ge2 Co6 105.60(8) . . ?
P4 Co4 Ge2 172.57(10) . . ?
C41 Co4 Ge2 89.2(3) . . ?
C41 Co4 P4 91.7(3) . . ?
C43 Co4 Ge2 91.0(3) . . ?
C43 Co4 P4 95.3(3) . . ?
C43 Co4 C41 114.7(5) . . ?
C45 Co4 Ge2 85.2(3) . . ?
C45 Co4 P4 88.4(3) . . ?
C45 Co4 C41 126.3(4) . . ?
C45 Co4 C43 118.7(4) . . ?
P5 Co5 Ge2 173.17(9) . . ?
C51 Co5 Ge2 89.0(3) . . ?
C51 Co5 P5 93.8(3) . . ?
C51 Co5 C53 114.6(4) . . ?
C51 Co5 C55 121.5(4) . . ?
C53 Co5 Ge2 89.4(3) . . ?
C53 Co5 P5 95.0(3) . . ?
C53 Co5 C55 123.4(4) . . ?
C55 Co5 Ge2 84.7(3) . . ?
C55 Co5 P5 88.6(3) . . ?
P6 Co6 Ge2 172.64(12) . . ?
C61 Co6 Ge2 90.6(3) . . ?
C61 Co6 P6 92.5(3) . . ?
C61 Co6 C63 114.4(5) . . ?
C61 Co6 C65 123.6(5) . . ?
C63 Co6 Ge2 90.2(3) . . ?
C63 Co6 P6 94.6(3) . . ?
C65 Co6 Ge2 84.1(3) . . ?
C65 Co6 P6 88.6(3) . . ?
C65 Co6 C63 121.8(5) . . ?
C401 P4 Co4 116.4(4) . . ?
C401 P4 C405 104.0(5) . . ?
C401 P4 C409 102.7(5) . . ?
C405 P4 Co4 114.5(4) . . ?
C405 P4 C409 102.3(6) . . ?
C409 P4 Co4 115.2(4) . . ?
C501 P5 Co5 114.7(3) . . ?
C501 P5 C505 102.7(4) . . ?
C501 P5 C509 102.4(5) . . ?
C505 P5 Co5 117.0(3) . . ?
C509 P5 Co5 115.8(3) . . ?
C509 P5 C505 102.1(5) . . ?
C601 P6 Co6 114.0(8) . . ?
C601 P6 C617 97.6(11) . . ?
C605 P6 Co6 114.5(11) . . ?
C605 P6 C609 114.5(17) . . ?
C605 P6 C621 112.5(14) . . ?
C609 P6 Co6 109.2(8) . . ?
C613 P6 Co6 122.5(12) . . ?
C613 P6 C601 105.4(15) . . ?
C613 P6 C617 96.7(12) . . ?
C617 P6 Co6 116.7(7) . . ?
C621 P6 Co6 110.6(8) . . ?
C621 P6 C609 93.7(15) . . ?
O42 C41 Co4 176.5(9) . . ?
O44 C43 Co4 177.7(10) . . ?
O46 C45 Co4 176.1(9) . . ?
O52 C51 Co5 175.6(8) . . ?
O54 C53 Co5 176.3(9) . . ?
O56 C55 Co5 176.7(8) . . ?
O62 C61 Co6 178.2(11) . . ?
O64 C63 Co6 178.3(9) . . ?
O66 C65 Co6 175.3(10) . . ?
C402 C401 P4 116.4(8) . . ?
C401 C402 C403 114.2(10) . . ?
C404 C403 C402 114.8(11) . . ?
C406 C405 P4 114.4(8) . . ?
C407 C406 C405 115.1(11) . . ?
C406 C407 C408 110.8(12) . . ?
C410 C409 P4 114.3(7) . . ?
C411 C410 C409 114.4(10) . . ?
C410 C411 C412 113.1(12) . . ?
C502 C501 P5 115.1(6) . . ?
C503 C502 C501 112.1(8) . . ?
C504 C503 C502 113.6(9) . . ?
C506 C505 P5 114.6(7) . . ?
C507 C506 C505 114.3(10) . . ?
C508 C507 C506 113.4(11) . . ?
C510 C509 P5 114.4(6) . . ?
C511 C510 C509 112.8(9) . . ?
C510 C511 C512 112.2(11) . . ?
C602 C601 P6 115.1(18) . . ?
C603 C602 C601 117(3) . . ?
C602 C603 C604 118(4) . . ?
C606 C605 P6 116(2) . . ?
C605 C606 C607 132(4) . . ?
C608 C607 C606 106(3) . . ?
C610 C609 P6 112.6(16) . . ?
C611 C610 C609 112.1 . . ?
C610 C611 C612 102.8(16) . . ?
C614 C613 P6 111(2) . . ?
C615 C614 C613 112.1 . . ?
C616 C615 C614 106.2(17) . . ?
C618 C617 P6 112.6(13) . . ?
C619 C618 C617 112.1(15) . . ?
C622 C618 C621 123.1(18) . . ?
C618 C619 C620 115(4) . . ?
C618 C621 P6 118.5(17) . . ?
C618 C622 C623 114(3) . . ?
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 Co1 2.4503(14) . ?
Ge1 Co2 2.4430(13) . ?
Ge1 Co3 2.4455(14) . ?
Ge1 Cl1 2.289(2) . ?
Co1 P1 2.222(3) . ?
Co1 C11 1.785(11) . ?
Co1 C13 1.778(11) . ?
Co1 C15 1.789(11) . ?
Co2 P2 2.217(2) . ?
Co2 C21 1.764(10) . ?
Co2 C23 1.778(11) . ?
Co2 C25 1.763(9) . ?
Co3 P3 2.214(3) . ?
Co3 C31 1.784(9) . ?
Co3 C33 1.772(11) . ?
Co3 C35 1.775(9) . ?
P1 C101 1.828(10) . ?
P1 C105 1.824(10) . ?
P1 C109 1.814(10) . ?
P2 C201 1.812(10) . ?
P2 C205 1.818(9) . ?
P2 C209 1.834(10) . ?
P3 C301 1.806(11) . ?
P3 C305 1.846(12) . ?
P3 C309 1.801(12) . ?
O12 C11 1.147(11) . ?
O14 C13 1.138(11) . ?
O16 C15 1.130(11) . ?
O22 C21 1.151(11) . ?
O24 C23 1.140(11) . ?
O26 C25 1.147(9) . ?
O32 C31 1.129(10) . ?
O34 C33 1.141(11) . ?
O36 C35 1.147(10) . ?
C101 C102 1.537(13) . ?
C102 C103 1.497(14) . ?
C103 C104 1.510(14) . ?
C105 C106 1.539(13) . ?
C106 C107 1.509(13) . ?
C107 C108 1.487(15) . ?
C109 C110 1.532(15) . ?
C110 C111 1.500(13) . ?
C111 C112 1.492(17) . ?
C201 C202 1.521(13) . ?
C202 C203 1.524(13) . ?
C203 C204 1.510(15) . ?
C205 C206 1.537(11) . ?
C206 C207 1.518(12) . ?
C207 C208 1.478(15) . ?
C209 C210 1.509(14) . ?
C210 C211 1.524(15) . ?
C211 C212 1.447(19) . ?
C301 C302 1.493(15) . ?
C302 C303 1.436(14) . ?
C303 C304 1.462(14) . ?
C305 C306 1.463(15) . ?
C306 C307 1.498(14) . ?
C307 C308 1.458(16) . ?
C309 C310 1.529(16) . ?
C310 C311 1.546(15) . ?
C311 C312 1.389(17) . ?
Ge2 Co4 2.4435(15) . ?
Ge2 Co5 2.4459(15) . ?
Ge2 Co6 2.4380(15) . ?
Ge2 Cl2 2.275(3) . ?
Co4 P4 2.217(3) . ?
Co4 C41 1.781(11) . ?
Co4 C43 1.779(11) . ?
Co4 C45 1.759(11) . ?
Co5 P5 2.220(3) . ?
Co5 C51 1.750(10) . ?
Co5 C53 1.770(10) . ?
Co5 C55 1.775(10) . ?
Co6 P6 2.216(3) . ?
Co6 C61 1.755(12) . ?
Co6 C63 1.775(12) . ?
Co6 C65 1.773(12) . ?
P4 C401 1.803(10) . ?
P4 C405 1.809(11) . ?
P4 C409 1.844(11) . ?
P5 C501 1.812(9) . ?
P5 C505 1.821(9) . ?
P5 C509 1.812(10) . ?
P6 C601 1.88(3) . ?
P6 C605 1.70(3) . ?
P6 C609 1.90(3) . ?
P6 C613 1.79(3) . ?
P6 C617 1.89(2) . ?
P6 C621 1.82(3) . ?
O42 C41 1.139(11) . ?
O44 C43 1.125(11) . ?
O46 C45 1.159(11) . ?
O52 C51 1.169(10) . ?
O54 C53 1.163(10) . ?
O56 C55 1.141(10) . ?
O62 C61 1.172(13) . ?
O64 C63 1.150(11) . ?
O66 C65 1.132(12) . ?
C401 C402 1.508(14) . ?
C402 C403 1.525(14) . ?
C403 C404 1.509(17) . ?
C405 C406 1.532(16) . ?
C406 C407 1.503(15) . ?
C407 C408 1.51(2) . ?
C409 C410 1.503(14) . ?
C410 C411 1.465(16) . ?
C411 C412 1.543(17) . ?
C501 C502 1.525(12) . ?
C502 C503 1.519(12) . ?
C503 C504 1.513(14) . ?
C505 C506 1.531(14) . ?
C506 C507 1.517(14) . ?
C507 C508 1.509(17) . ?
C509 C510 1.543(13) . ?
C510 C511 1.499(15) . ?
C511 C512 1.533(17) . ?
C601 C602 1.562(19) . ?
C602 C603 1.43(5) . ?
C603 C604 1.52(6) . ?
C605 C606 1.45(4) . ?
C606 C607 1.55(5) . ?
C607 C608 1.54(2) . ?
C609 C610 1.5311 . ?
C610 C611 1.5307 . ?
C611 C612 1.53(2) . ?
C613 C614 1.5318 . ?
C614 C615 1.5310 . ?
C615 C616 1.52(2) . ?
C617 C618 1.516(19) . ?
C618 C619 1.50(2) . ?
C618 C621 1.49(2) . ?
C618 C622 1.444(19) . ?
C619 C620 1.51(3) . ?
C622 C623 1.56(2) . ?
