#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:11:39 +0100 (vie 25 de mar de 2016) $
#$Revision: 179743 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/39/7003907.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_7003907
loop_
_publ_author_name
'Jones, Cameron'
'Rose, Richard P.'
'Stasch, Andreas'
_publ_section_title
;
 Synthesis, characterisation and reactivity of germanium(ii) amidinate
 and guanidinate complexes
;
_journal_issue                   21
_journal_name_full               'Dalton Transactions'
_journal_page_first              2871
_journal_page_last               2878
_journal_paper_doi               10.1039/b801168k
_journal_year                    2008
_chemical_formula_sum            'C36 H48 Fe Ge N2 O2'
_chemical_formula_weight         669.20
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 109.600(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.080(4)
_cell_length_b                   16.626(5)
_cell_length_c                   19.551(5)
_cell_measurement_temperature    150(2)
_cell_volume                     6761(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            48937
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    1.351
_exptl_absorpt_correction_T_max  0.673
_exptl_absorpt_correction_T_min  0.594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.927
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     861
_refine_ls_number_reflns         13741
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0213P)²+24.4826P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1418
_reflns_number_gt                8460
_reflns_number_total             13741
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b801168k.txt
_cod_data_source_block           compound3
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7003907
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.33756(2) 0.16369(3) 0.22937(3) 0.02570(15) Uani 1 1 d . . .
Ge2 Ge 0.16717(2) -0.33757(3) 0.26942(3) 0.02605(15) Uani 1 1 d . . .
Fe1 Fe 0.27885(3) 0.18691(5) 0.10081(4) 0.0297(2) Uani 1 1 d . . .
Fe2 Fe 0.22156(3) -0.31017(5) 0.39847(4) 0.0315(2) Uani 1 1 d . . .
O1 O 0.3176(2) 0.0278(3) 0.0707(2) 0.0487(11) Uani 1 1 d . . .
O2 O 0.3949(2) 0.2727(3) 0.1055(3) 0.090(2) Uani 1 1 d . . .
O3 O 0.1762(2) -0.4650(3) 0.4295(2) 0.0544(11) Uani 1 1 d . . .
O4 O 0.1097(2) -0.2137(3) 0.3847(3) 0.0883(19) Uani 1 1 d . . .
N1 N 0.41821(18) 0.0970(2) 0.2418(2) 0.0239(9) Uani 1 1 d . . .
N2 N 0.33317(19) 0.0459(2) 0.2571(2) 0.0252(9) Uani 1 1 d . . .
N3 N 0.17147(17) -0.4569(2) 0.2456(2) 0.0243(9) Uani 1 1 d . . .
N4 N 0.08564(17) -0.4034(2) 0.2550(2) 0.0245(9) Uani 1 1 d . . .
C1 C 0.3965(2) 0.0340(3) 0.2697(2) 0.0233(10) Uani 1 1 d . A .
C2 C 0.4351(2) -0.0406(3) 0.3073(3) 0.0305(12) Uani 1 1 d . . .
C3 C 0.4033(4) -0.1143(4) 0.2651(5) 0.030(2) Uani 0.595(8) 1 d PU A 1
H3A H 0.3995 -0.1078 0.2140 0.044 Uiso 0.595(8) 1 calc PR A 1
H3B H 0.3603 -0.1207 0.2688 0.044 Uiso 0.595(8) 1 calc PR A 1
H3C H 0.4293 -0.1619 0.2851 0.044 Uiso 0.595(8) 1 calc PR A 1
C3A C 0.3932(9) -0.1086(11) 0.3320(12) 0.076(7) Uani 0.405(8) 1 d P A 2
H3A1 H 0.3550 -0.1223 0.2906 0.113 Uiso 0.405(8) 1 calc PR A 2
H3A2 H 0.3799 -0.0873 0.3716 0.113 Uiso 0.405(8) 1 calc PR A 2
H3A3 H 0.4194 -0.1569 0.3487 0.113 Uiso 0.405(8) 1 calc PR A 2
C4 C 0.5065(4) -0.0416(5) 0.3118(5) 0.024(2) Uani 0.595(8) 1 d P A 1
H4A H 0.5261 -0.0930 0.3323 0.037 Uiso 0.595(8) 1 calc PR A 1
H4B H 0.5295 0.0026 0.3429 0.037 Uiso 0.595(8) 1 calc PR A 1
H4C H 0.5091 -0.0351 0.2630 0.037 Uiso 0.595(8) 1 calc PR A 1
C4A C 0.4622(9) -0.0817(10) 0.2570(12) 0.075(7) Uani 0.405(8) 1 d P A 2
H4A1 H 0.4823 -0.1324 0.2787 0.112 Uiso 0.405(8) 1 calc PR A 2
H4A2 H 0.4945 -0.0471 0.2477 0.112 Uiso 0.405(8) 1 calc PR A 2
H4A3 H 0.4277 -0.0929 0.2111 0.112 Uiso 0.405(8) 1 calc PR A 2
C5 C 0.4349(4) -0.0478(5) 0.3850(5) 0.036(2) Uani 0.595(8) 1 d PU A 1
H5A H 0.3904 -0.0485 0.3847 0.053 Uiso 0.595(8) 1 calc PR A 1
H5B H 0.4575 -0.0017 0.4135 0.053 Uiso 0.595(8) 1 calc PR A 1
H5C H 0.4565 -0.0977 0.4068 0.053 Uiso 0.595(8) 1 calc PR A 1
C5A C 0.4867(8) -0.0157(11) 0.3802(10) 0.071(6) Uani 0.405(8) 1 d P A 2
H5A1 H 0.4683 0.0239 0.4048 0.106 Uiso 0.405(8) 1 calc PR A 2
H5A2 H 0.5237 0.0080 0.3706 0.106 Uiso 0.405(8) 1 calc PR A 2
H5A3 H 0.5006 -0.0632 0.4112 0.106 Uiso 0.405(8) 1 calc PR A 2
C6 C 0.4835(2) 0.1203(3) 0.2543(3) 0.0300(12) Uani 1 1 d . . .
C7 C 0.5109(2) 0.1072(3) 0.1989(3) 0.0362(13) Uani 1 1 d . C .
C8 C 0.5755(2) 0.1256(4) 0.2146(4) 0.0518(17) Uani 1 1 d . . .
H8 H 0.5951 0.1144 0.1792 0.062 Uiso 1 1 calc R . .
C9 C 0.6115(3) 0.1589(5) 0.2784(4) 0.065(2) Uani 1 1 d . . .
H9 H 0.6560 0.1685 0.2881 0.078 Uiso 1 1 calc R . .
C10 C 0.5835(3) 0.1788(4) 0.3294(4) 0.0553(18) Uani 1 1 d . . .
H10 H 0.6079 0.2056 0.3728 0.066 Uiso 1 1 calc R . .
C11 C 0.5188(3) 0.1595(3) 0.3172(3) 0.0353(12) Uani 1 1 d . . .
C12 C 0.4730(3) 0.0750(4) 0.1256(3) 0.0480(16) Uani 1 1 d . . .
H12 H 0.4273 0.0888 0.1185 0.058 Uiso 1 1 calc R B 1
C13 C 0.4903(5) 0.1232(7) 0.0615(5) 0.031(3) Uani 0.544(17) 1 d P C 1
H13A H 0.4553 0.1161 0.0152 0.046 Uiso 0.544(17) 1 calc PR C 1
H13B H 0.5303 0.1019 0.0573 0.046 Uiso 0.544(17) 1 calc PR C 1
H13C H 0.4956 0.1806 0.0735 0.046 Uiso 0.544(17) 1 calc PR C 1
C13A C 0.4664(13) 0.1271(16) 0.0726(15) 0.108(9) Uiso 0.456(17) 1 d P C 2
H13D H 0.5076 0.1337 0.0645 0.162 Uiso 0.456(17) 1 calc PR C 2
H13E H 0.4526 0.1791 0.0860 0.162 Uiso 0.456(17) 1 calc PR C 2
H13F H 0.4340 0.1074 0.0280 0.162 Uiso 0.456(17) 1 calc PR C 2
C14 C 0.4732(4) -0.0110(5) 0.1117(5) 0.023(3) Uani 0.544(17) 1 d P C 1
H14A H 0.4481 -0.0218 0.0608 0.035 Uiso 0.544(17) 1 calc PR C 1
H14B H 0.4540 -0.0397 0.1432 0.035 Uiso 0.544(17) 1 calc PR C 1
H14C H 0.5175 -0.0294 0.1218 0.035 Uiso 0.544(17) 1 calc PR C 1
C14A C 0.5192(13) -0.0014(14) 0.1201(14) 0.110(9) Uiso 0.456(17) 1 d P C 2
H14D H 0.4949 -0.0374 0.0807 0.165 Uiso 0.456(17) 1 calc PR C 2
H14E H 0.5329 -0.0310 0.1661 0.165 Uiso 0.456(17) 1 calc PR C 2
H14F H 0.5570 0.0190 0.1101 0.165 Uiso 0.456(17) 1 calc PR C 2
C15 C 0.4884(3) 0.1870(3) 0.3730(3) 0.0439(15) Uani 1 1 d . . .
H15 H 0.4463 0.1583 0.3612 0.053 Uiso 1 1 calc R . .
C16 C 0.4733(4) 0.2778(4) 0.3660(4) 0.080(2) Uani 1 1 d . . .
H16A H 0.5133 0.3082 0.3760 0.121 Uiso 1 1 calc R . .
H16B H 0.4521 0.2932 0.4008 0.121 Uiso 1 1 calc R . .
H16C H 0.4447 0.2896 0.3166 0.121 Uiso 1 1 calc R . .
C17 C 0.5270(4) 0.1674(5) 0.4522(4) 0.080(2) Uani 1 1 d . . .
H17A H 0.5376 0.1100 0.4567 0.120 Uiso 1 1 calc R . .
H17B H 0.5014 0.1807 0.4831 0.120 Uiso 1 1 calc R . .
H17C H 0.5668 0.1990 0.4676 0.120 Uiso 1 1 calc R . .
C18 C 0.2875(2) 0.0081(3) 0.2853(3) 0.0286(11) Uani 1 1 d . . .
C19 C 0.2851(3) 0.0332(4) 0.3533(3) 0.0412(14) Uani 1 1 d . . .
C20 C 0.2343(3) 0.0049(4) 0.3734(3) 0.0523(17) Uani 1 1 d . . .
H20 H 0.2313 0.0216 0.4186 0.063 Uiso 1 1 calc R . .
C21 C 0.1883(4) -0.0462(4) 0.3306(4) 0.062(2) Uani 1 1 d . . .
H21 H 0.1544 -0.0645 0.3464 0.074 Uiso 1 1 calc R . .
C22 C 0.1915(3) -0.0709(4) 0.2641(4) 0.0570(18) Uani 1 1 d . . .
H22 H 0.1600 -0.1065 0.2343 0.068 Uiso 1 1 calc R . .
C23 C 0.2419(3) -0.0431(3) 0.2406(3) 0.0432(15) Uani 1 1 d . . .
C24 C 0.3319(3) 0.0909(4) 0.4031(3) 0.0527(17) Uani 1 1 d . . .
H24 H 0.3687 0.0978 0.3848 0.063 Uiso 1 1 calc R . .
C25 C 0.3022(4) 0.1725(5) 0.4033(4) 0.077(2) Uani 1 1 d . . .
H25A H 0.2864 0.1938 0.3537 0.116 Uiso 1 1 calc R . .
H25B H 0.3346 0.2091 0.4344 0.116 Uiso 1 1 calc R . .
H25C H 0.2663 0.1677 0.4220 0.116 Uiso 1 1 calc R . .
C26 C 0.3591(4) 0.0593(5) 0.4816(4) 0.083(2) Uani 1 1 d U . .
H26A H 0.3273 0.0672 0.5059 0.124 Uiso 1 1 calc R . .
H26B H 0.3985 0.0887 0.5079 0.124 Uiso 1 1 calc R . .
H26C H 0.3688 0.0018 0.4809 0.124 Uiso 1 1 calc R . .
C27 C 0.2425(3) -0.0707(5) 0.1672(4) 0.064(2) Uani 1 1 d . . .
H27 H 0.2799 -0.0453 0.1576 0.077 Uiso 1 1 calc R . .
C28 C 0.2478(5) -0.1626(5) 0.1621(5) 0.108(3) Uani 1 1 d U . .
H28A H 0.2832 -0.1822 0.2040 0.162 Uiso 1 1 calc R . .
H28B H 0.2562 -0.1764 0.1173 0.162 Uiso 1 1 calc R . .
H28C H 0.2075 -0.1876 0.1616 0.162 Uiso 1 1 calc R . .
C29 C 0.1817(5) -0.0436(6) 0.1100(5) 0.105(3) Uani 1 1 d . . .
H29A H 0.1826 -0.0594 0.0621 0.157 Uiso 1 1 calc R . .
H29B H 0.1781 0.0150 0.1121 0.157 Uiso 1 1 calc R . .
H29C H 0.1447 -0.0687 0.1185 0.157 Uiso 1 1 calc R . .
C30 C 0.2173(3) 0.2678(5) 0.1282(4) 0.063(2) Uani 1 1 d . . .
H30 H 0.2293 0.3004 0.1706 0.076 Uiso 1 1 calc R . .
C31 C 0.1925(3) 0.1903(5) 0.1231(4) 0.066(2) Uani 1 1 d . . .
H31 H 0.1849 0.1604 0.1609 0.079 Uiso 1 1 calc R . .
C32 C 0.1808(3) 0.1643(4) 0.0501(4) 0.0556(18) Uani 1 1 d . . .
H32 H 0.1642 0.1135 0.0303 0.067 Uiso 1 1 calc R . .
C33 C 0.1982(3) 0.2274(4) 0.0134(3) 0.0491(16) Uani 1 1 d . . .
H33 H 0.1944 0.2272 -0.0364 0.059 Uiso 1 1 calc R . .
C34 C 0.2219(3) 0.2903(4) 0.0613(4) 0.0581(18) Uani 1 1 d . . .
H34 H 0.2383 0.3398 0.0506 0.070 Uiso 1 1 calc R . .
C35 C 0.3035(2) 0.0910(4) 0.0842(3) 0.0346(13) Uani 1 1 d . . .
C36 C 0.3497(3) 0.2362(4) 0.1027(3) 0.0453(15) Uani 1 1 d . . .
C37 C 0.1083(2) -0.4680(3) 0.2300(2) 0.0237(10) Uani 1 1 d . D .
C38 C 0.0691(2) -0.5422(3) 0.1933(3) 0.0291(11) Uani 1 1 d . . .
C39 C 0.1093(3) -0.6086(4) 0.1751(4) 0.0281(18) Uani 0.710(8) 1 d P D 1
H39A H 0.1426 -0.6267 0.2198 0.042 Uiso 0.710(8) 1 calc PR D 1
H39B H 0.1297 -0.5876 0.1413 0.042 Uiso 0.710(8) 1 calc PR D 1
H39C H 0.0815 -0.6540 0.1526 0.042 Uiso 0.710(8) 1 calc PR D 1
C39A C 0.0696(12) -0.5494(15) 0.1131(14) 0.065(7) Uiso 0.290(8) 1 d P D 2
H39D H 0.1136 -0.5596 0.1140 0.098 Uiso 0.290(8) 1 calc PR D 2
H39E H 0.0539 -0.4991 0.0871 0.098 Uiso 0.290(8) 1 calc PR D 2
H39F H 0.0417 -0.5939 0.0885 0.098 Uiso 0.290(8) 1 calc PR D 2
C40 C 0.0375(4) -0.5792(4) 0.2457(4) 0.037(2) Uani 0.710(8) 1 d P D 1
H40A H 0.0134 -0.6275 0.2236 0.055 Uiso 0.710(8) 1 calc PR D 1
H40B H 0.0082 -0.5399 0.2552 0.055 Uiso 0.710(8) 1 calc PR D 1
H40C H 0.0710 -0.5936 0.2915 0.055 Uiso 0.710(8) 1 calc PR D 1
C40A C 0.0967(15) -0.6162(18) 0.2401(17) 0.089(10) Uiso 0.290(8) 1 d P D 2
H40D H 0.0710 -0.6636 0.2187 0.134 Uiso 0.290(8) 1 calc PR D 2
H40E H 0.0955 -0.6076 0.2892 0.134 Uiso 0.290(8) 1 calc PR D 2
H40F H 0.1412 -0.6245 0.2424 0.134 Uiso 0.290(8) 1 calc PR D 2
C41 C 0.0166(3) -0.5201(4) 0.1233(4) 0.038(2) Uani 0.710(8) 1 d P D 1
H41A H -0.0082 -0.5682 0.1022 0.057 Uiso 0.710(8) 1 calc PR D 1
H41B H 0.0359 -0.4976 0.0891 0.057 Uiso 0.710(8) 1 calc PR D 1
H41C H -0.0119 -0.4801 0.1334 0.057 Uiso 0.710(8) 1 calc PR D 1
C41A C -0.0077(11) -0.5377(15) 0.1846(14) 0.060(7) Uiso 0.290(8) 1 d P D 2
H41D H -0.0297 -0.5858 0.1592 0.090 Uiso 0.290(8) 1 calc PR D 2
H41E H -0.0269 -0.4897 0.1566 0.090 Uiso 0.290(8) 1 calc PR D 2
H41F H -0.0121 -0.5349 0.2328 0.090 Uiso 0.290(8) 1 calc PR D 2
C42 C 0.2186(2) -0.4953(3) 0.2215(3) 0.0314(12) Uani 1 1 d . . .
C43 C 0.2683(3) -0.5405(3) 0.2700(3) 0.0429(14) Uani 1 1 d . F .
C44 C 0.3164(3) -0.5709(4) 0.2467(4) 0.0559(18) Uani 1 1 d . . .
H44 H 0.3488 -0.6040 0.2784 0.067 Uiso 1 1 calc R . .
C45 C 0.3183(3) -0.5540(4) 0.1785(4) 0.0596(19) Uani 1 1 d . . .
H45 H 0.3525 -0.5738 0.1641 0.071 Uiso 1 1 calc R . .
C46 C 0.2717(3) -0.5095(4) 0.1326(4) 0.0571(19) Uani 1 1 d . . .
H46 H 0.2735 -0.4985 0.0856 0.069 Uiso 1 1 calc R . .
C47 C 0.2207(2) -0.4788(4) 0.1511(3) 0.0380(14) Uani 1 1 d . . .
C48 C 0.2702(3) -0.5531(4) 0.3478(4) 0.059(2) Uani 1 1 d D . .
H48 H 0.2557 -0.5007 0.3622 0.071 Uiso 1 1 calc R E 1
C49 C 0.3413(5) -0.5672(9) 0.4053(6) 0.064(4) Uani 0.623(14) 1 d P F 1
H49A H 0.3703 -0.5254 0.3990 0.096 Uiso 0.623(14) 1 calc PR F 1
H49B H 0.3571 -0.6202 0.3970 0.096 Uiso 0.623(14) 1 calc PR F 1
H49C H 0.3398 -0.5647 0.4547 0.096 Uiso 0.623(14) 1 calc PR F 1
C49A C 0.3222(13) -0.5363(17) 0.3946(15) 0.076(8) Uiso 0.377(14) 1 d P F 2
H49D H 0.3181 -0.5411 0.4428 0.114 Uiso 0.377(14) 1 calc PR F 2
H49E H 0.3342 -0.4811 0.3873 0.114 Uiso 0.377(14) 1 calc PR F 2
H49F H 0.3553 -0.5735 0.3908 0.114 Uiso 0.377(14) 1 calc PR F 2
C50 C 0.2293(4) -0.6120(5) 0.3621(5) 0.036(3) Uani 0.623(14) 1 d P F 1
H50A H 0.2354 -0.6636 0.3411 0.054 Uiso 0.623(14) 1 calc PR F 1
H50B H 0.1844 -0.5950 0.3405 0.054 Uiso 0.623(14) 1 calc PR F 1
H50C H 0.2399 -0.6180 0.4147 0.054 Uiso 0.623(14) 1 calc PR F 1
C50A C 0.2627(12) -0.6528(10) 0.3434(13) 0.086(8) Uiso 0.377(14) 1 d PD F 2
H50D H 0.3037 -0.6771 0.3456 0.130 Uiso 0.377(14) 1 calc PR F 2
H50E H 0.2294 -0.6680 0.2977 0.130 Uiso 0.377(14) 1 calc PR F 2
H50F H 0.2505 -0.6721 0.3844 0.130 Uiso 0.377(14) 1 calc PR F 2
C51 C 0.1705(3) -0.4291(5) 0.0957(3) 0.0580(19) Uani 1 1 d . . .
H51 H 0.1340 -0.4209 0.1145 0.070 Uiso 1 1 calc R . .
C52 C 0.1972(4) -0.3460(6) 0.0879(4) 0.092(3) Uani 1 1 d . . .
H52A H 0.2111 -0.3187 0.1350 0.138 Uiso 1 1 calc R . .
H52B H 0.1637 -0.3141 0.0527 0.138 Uiso 1 1 calc R . .
H52C H 0.2340 -0.3520 0.0709 0.138 Uiso 1 1 calc R . .
C53 C 0.1430(4) -0.4702(6) 0.0209(4) 0.085(2) Uani 1 1 d U . .
H53A H 0.1777 -0.4801 0.0013 0.127 Uiso 1 1 calc R . .
H53B H 0.1106 -0.4352 -0.0124 0.127 Uiso 1 1 calc R . .
H53C H 0.1230 -0.5214 0.0261 0.127 Uiso 1 1 calc R . .
C54 C 0.0197(2) -0.3787(3) 0.2408(3) 0.0329(12) Uani 1 1 d . . .
C55 C -0.0114(2) -0.3343(3) 0.1749(3) 0.0413(14) Uani 1 1 d . . .
C56 C -0.0749(3) -0.3121(5) 0.1636(5) 0.080(3) Uani 1 1 d . . .
H56 H -0.0977 -0.2846 0.1200 0.096 Uiso 1 1 calc R . .
C57 C -0.1057(3) -0.3279(6) 0.2117(6) 0.096(3) Uani 1 1 d . . .
H57 H -0.1494 -0.3125 0.2006 0.115 Uiso 1 1 calc R . .
C58 C -0.0737(3) -0.3664(5) 0.2772(5) 0.072(2) Uani 1 1 d . . .
H58 H -0.0950 -0.3758 0.3114 0.086 Uiso 1 1 calc R . .
C59 C -0.0105(2) -0.3911(3) 0.2921(4) 0.0431(15) Uani 1 1 d . H .
C60 C 0.0213(3) -0.3093(3) 0.1229(3) 0.0489(16) Uani 1 1 d . . .
H60 H 0.0626 -0.3396 0.1344 0.059 Uiso 1 1 calc R . .
C61 C -0.0200(3) -0.3267(5) 0.0437(4) 0.076(2) Uani 1 1 d . . .
H61A H -0.0375 -0.3813 0.0400 0.114 Uiso 1 1 calc R . .
H61B H 0.0067 -0.3219 0.0126 0.114 Uiso 1 1 calc R . .
H61C H -0.0554 -0.2879 0.0279 0.114 Uiso 1 1 calc R . .
C62 C 0.0364(4) -0.2195(4) 0.1320(4) 0.084(3) Uani 1 1 d . . .
H62A H -0.0036 -0.1886 0.1136 0.125 Uiso 1 1 calc R . .
H62B H 0.0648 -0.2049 0.1047 0.125 Uiso 1 1 calc R . .
H62C H 0.0578 -0.2073 0.1835 0.125 Uiso 1 1 calc R . .
C63 C 0.0220(3) -0.4290(4) 0.3660(4) 0.0544(18) Uani 1 1 d D . .
H63 H 0.0636 -0.4530 0.3661 0.065 Uiso 1 1 calc R G 1
C64 C -0.0219(6) -0.4999(5) 0.3781(6) 0.050(4) Uani 0.62(2) 1 d P H 1
H64A H -0.0365 -0.5337 0.3345 0.075 Uiso 0.62(2) 1 calc PR H 1
H64B H -0.0593 -0.4771 0.3874 0.075 Uiso 0.62(2) 1 calc PR H 1
H64C H 0.0030 -0.5326 0.4198 0.075 Uiso 0.62(2) 1 calc PR H 1
C64A C 0.0247(17) -0.5082(16) 0.3881(15) 0.107(11) Uiso 0.38(2) 1 d P H 2
H64D H 0.0403 -0.5106 0.4412 0.161 Uiso 0.38(2) 1 calc PR H 2
H64E H 0.0541 -0.5382 0.3695 0.161 Uiso 0.38(2) 1 calc PR H 2
H64F H -0.0183 -0.5321 0.3692 0.161 Uiso 0.38(2) 1 calc PR H 2
C65 C 0.0361(6) -0.3713(6) 0.4246(6) 0.046(3) Uani 0.62(2) 1 d P H 1
H65A H 0.0538 -0.3993 0.4712 0.069 Uiso 0.62(2) 1 calc PR H 1
H65B H -0.0035 -0.3433 0.4227 0.069 Uiso 0.62(2) 1 calc PR H 1
H65C H 0.0675 -0.3321 0.4196 0.069 Uiso 0.62(2) 1 calc PR H 1
C65A C 0.0153(16) -0.3783(18) 0.4323(14) 0.088(11) Uiso 0.38(2) 1 d PD H 2
H65D H -0.0293 -0.3807 0.4315 0.133 Uiso 0.38(2) 1 calc PR H 2
H65E H 0.0271 -0.3222 0.4280 0.133 Uiso 0.38(2) 1 calc PR H 2
H65F H 0.0438 -0.4008 0.4781 0.133 Uiso 0.38(2) 1 calc PR H 2
C66 C 0.2877(3) -0.2330(6) 0.3762(5) 0.072(2) Uani 1 1 d . . .
H66 H 0.2773 -0.1975 0.3358 0.086 Uiso 1 1 calc R . .
C67 C 0.3084(3) -0.3112(6) 0.3768(4) 0.076(3) Uani 1 1 d . . .
H67 H 0.3151 -0.3390 0.3375 0.091 Uiso 1 1 calc R . .
C68 C 0.3180(3) -0.3429(5) 0.4481(5) 0.072(2) Uani 1 1 d . . .
H68 H 0.3318 -0.3955 0.4651 0.087 Uiso 1 1 calc R . .
C69 C 0.3027(3) -0.2793(6) 0.4879(4) 0.071(2) Uani 1 1 d . . .
H69 H 0.3047 -0.2814 0.5371 0.085 Uiso 1 1 calc R . .
C70 C 0.2845(3) -0.2149(5) 0.4427(5) 0.069(2) Uani 1 1 d . . .
H70 H 0.2715 -0.1644 0.4557 0.082 Uiso 1 1 calc R . .
C71 C 0.1919(3) -0.4020(4) 0.4157(3) 0.0385(13) Uani 1 1 d . . .
C72 C 0.1535(3) -0.2535(4) 0.3893(4) 0.0498(16) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
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
N1 Ge1 N2 64.19(15) . . ?
N1 Ge1 Fe1 110.45(11) . . ?
N2 Ge1 Fe1 111.61(12) . . ?
N4 Ge2 N3 63.62(14) . . ?
N4 Ge2 Fe2 110.32(11) . . ?
N3 Ge2 Fe2 111.78(11) . . ?
C35 Fe1 C36 95.7(3) . . ?
C35 Fe1 C32 94.9(3) . . ?
C36 Fe1 C32 150.2(3) . . ?
C35 Fe1 C31 115.1(3) . . ?
C36 Fe1 C31 148.2(3) . . ?
C32 Fe1 C31 39.9(3) . . ?
C35 Fe1 C30 153.7(3) . . ?
C36 Fe1 C30 110.1(3) . . ?
C32 Fe1 C30 65.3(3) . . ?
C31 Fe1 C30 38.7(3) . . ?
C35 Fe1 C34 148.8(3) . . ?
C36 Fe1 C34 92.5(3) . . ?
C32 Fe1 C34 65.1(3) . . ?
C31 Fe1 C34 65.4(3) . . ?
C30 Fe1 C34 38.6(3) . . ?
C35 Fe1 C33 111.6(3) . . ?
C36 Fe1 C33 111.7(2) . . ?
C32 Fe1 C33 38.7(2) . . ?
C31 Fe1 C33 65.3(2) . . ?
C30 Fe1 C33 64.1(3) . . ?
C34 Fe1 C33 38.1(2) . . ?
C35 Fe1 Ge1 87.49(17) . . ?
C36 Fe1 Ge1 83.74(19) . . ?
C32 Fe1 Ge1 124.5(2) . . ?
C31 Fe1 Ge1 89.76(19) . . ?
C30 Fe1 Ge1 90.25(19) . . ?
C34 Fe1 Ge1 123.31(19) . . ?
C33 Fe1 Ge1 153.05(18) . . ?
C72 Fe2 C71 97.3(3) . . ?
C72 Fe2 C70 93.7(3) . . ?
C71 Fe2 C70 145.7(3) . . ?
C72 Fe2 C68 154.4(3) . . ?
C71 Fe2 C68 94.2(3) . . ?
C70 Fe2 C68 64.8(3) . . ?
C72 Fe2 C66 106.6(3) . . ?
C71 Fe2 C66 155.8(3) . . ?
C70 Fe2 C66 37.8(3) . . ?
C68 Fe2 C66 65.4(3) . . ?
C72 Fe2 C67 143.5(4) . . ?
C71 Fe2 C67 117.5(3) . . ?
C70 Fe2 C67 64.1(3) . . ?
C68 Fe2 C67 40.1(3) . . ?
C66 Fe2 C67 38.3(3) . . ?
C72 Fe2 C69 114.9(3) . . ?
C71 Fe2 C69 109.0(3) . . ?
C70 Fe2 C69 37.8(3) . . ?
C68 Fe2 C69 39.5(3) . . ?
C66 Fe2 C69 64.2(3) . . ?
C67 Fe2 C69 65.7(3) . . ?
C72 Fe2 Ge2 83.4(2) . . ?
C71 Fe2 Ge2 87.10(18) . . ?
C70 Fe2 Ge2 126.5(2) . . ?
C68 Fe2 Ge2 120.1(3) . . ?
C66 Fe2 Ge2 92.0(2) . . ?
C67 Fe2 Ge2 87.5(2) . . ?
C69 Fe2 Ge2 152.74(19) . . ?
C1 N1 C6 128.2(4) . . ?
C1 N1 Ge1 93.2(3) . . ?
C6 N1 Ge1 131.4(3) . . ?
C1 N2 C18 132.7(4) . . ?
C1 N2 Ge1 92.9(3) . . ?
C18 N2 Ge1 128.2(3) . . ?
C37 N3 C42 133.1(4) . . ?
C37 N3 Ge2 93.4(3) . . ?
C42 N3 Ge2 127.1(3) . . ?
C37 N4 C54 129.0(4) . . ?
C37 N4 Ge2 93.5(3) . . ?
C54 N4 Ge2 131.2(3) . . ?
N1 C1 N2 107.5(4) . . ?
N1 C1 C2 127.2(4) . . ?
N2 C1 C2 125.2(4) . . ?
C4A C2 C3 58.7(8) . . ?
C4A C2 C5 139.8(9) . . ?
C3 C2 C5 108.9(6) . . ?
C4A C2 C1 109.6(8) . . ?
C3 C2 C1 108.0(5) . . ?
C5 C2 C1 110.5(5) . . ?
C4A C2 C4 53.3(9) . . ?
C3 C2 C4 107.5(5) . . ?
C5 C2 C4 106.7(6) . . ?
C1 C2 C4 115.1(4) . . ?
C4A C2 C5A 113.5(12) . . ?
C3 C2 C5A 141.4(8) . . ?
C5 C2 C5A 49.7(8) . . ?
C1 C2 C5A 109.9(8) . . ?
C4 C2 C5A 62.1(8) . . ?
C4A C2 C3A 105.8(10) . . ?
C3 C2 C3A 52.8(8) . . ?
C5 C2 C3A 57.3(8) . . ?
C1 C2 C3A 114.7(7) . . ?
C4 C2 C3A 130.0(8) . . ?
C5A C2 C3A 103.1(11) . . ?
C11 C6 C7 119.4(5) . . ?
C11 C6 N1 121.1(5) . . ?
C7 C6 N1 119.4(4) . . ?
C8 C7 C6 117.8(5) . . ?
C8 C7 C12 119.5(5) . . ?
C6 C7 C12 122.6(4) . . ?
C9 C8 C7 122.4(6) . . ?
C8 C9 C10 119.9(6) . . ?
C9 C10 C11 120.0(6) . . ?
C6 C11 C10 119.9(5) . . ?
C6 C11 C15 121.6(5) . . ?
C10 C11 C15 118.4(5) . . ?
C13A C12 C14 120.4(14) . . ?
C13A C12 C7 113.3(13) . . ?
C14 C12 C7 119.7(6) . . ?
C13A C12 C13 21.7(13) . . ?
C14 C12 C13 108.9(6) . . ?
C7 C12 C13 111.0(6) . . ?
C13A C12 C14A 111.3(15) . . ?
C14 C12 C14A 36.3(9) . . ?
C7 C12 C14A 100.3(10) . . ?
C13 C12 C14A 91.2(10) . . ?
C11 C15 C17 115.3(5) . . ?
C11 C15 C16 111.2(5) . . ?
C17 C15 C16 109.2(6) . . ?
C23 C18 C19 121.8(5) . . ?
C23 C18 N2 118.7(4) . . ?
C19 C18 N2 118.9(5) . . ?
C20 C19 C18 117.1(6) . . ?
C20 C19 C24 118.4(5) . . ?
C18 C19 C24 124.4(5) . . ?
C21 C20 C19 122.6(6) . . ?
C20 C21 C22 119.6(5) . . ?
C21 C22 C23 120.0(6) . . ?
C18 C23 C22 118.8(5) . . ?
C18 C23 C27 123.4(4) . . ?
C22 C23 C27 117.8(5) . . ?
C19 C24 C25 111.9(5) . . ?
C19 C24 C26 112.4(6) . . ?
C25 C24 C26 109.3(6) . . ?
C29 C27 C23 109.1(6) . . ?
C29 C27 C28 108.6(7) . . ?
C23 C27 C28 112.9(6) . . ?
C31 C30 C34 109.4(7) . . ?
C31 C30 Fe1 70.2(4) . . ?
C34 C30 Fe1 71.2(4) . . ?
C30 C31 C32 106.7(6) . . ?
C30 C31 Fe1 71.1(3) . . ?
C32 C31 Fe1 69.9(3) . . ?
C33 C32 C31 107.3(6) . . ?
C33 C32 Fe1 71.8(3) . . ?
C31 C32 Fe1 70.1(3) . . ?
C34 C33 C32 109.1(6) . . ?
C34 C33 Fe1 70.8(4) . . ?
C32 C33 Fe1 69.5(3) . . ?
C33 C34 C30 107.5(7) . . ?
C33 C34 Fe1 71.1(4) . . ?
C30 C34 Fe1 70.2(4) . . ?
O1 C35 Fe1 177.3(5) . . ?
O2 C36 Fe1 175.8(7) . . ?
N3 C37 N4 107.1(4) . . ?
N3 C37 C38 126.6(4) . . ?
N4 C37 C38 126.2(4) . . ?
C41 C38 C40A 140.1(13) . . ?
C41 C38 C39 107.1(5) . . ?
C40A C38 C39 54.2(12) . . ?
C41 C38 C37 111.5(5) . . ?
C40A C38 C37 108.4(12) . . ?
C39 C38 C37 114.0(4) . . ?
C41 C38 C40 108.5(5) . . ?
C40A C38 C40 57.5(12) . . ?
C39 C38 C40 107.0(5) . . ?
C37 C38 C40 108.5(5) . . ?
C41 C38 C39A 51.5(9) . . ?
C40A C38 C39A 113.6(15) . . ?
C39 C38 C39A 61.1(10) . . ?
C37 C38 C39A 109.5(10) . . ?
C40 C38 C39A 141.7(10) . . ?
C41 C38 C41A 56.4(9) . . ?
C40A C38 C41A 106.7(15) . . ?
C39 C38 C41A 131.8(9) . . ?
C37 C38 C41A 114.2(9) . . ?
C40 C38 C41A 53.9(9) . . ?
C39A C38 C41A 104.6(13) . . ?
C43 C42 C47 119.0(5) . . ?
C43 C42 N3 120.5(5) . . ?
C47 C42 N3 119.8(5) . . ?
C44 C43 C42 119.1(6) . . ?
C44 C43 C48 120.8(5) . . ?
C42 C43 C48 120.1(5) . . ?
C45 C44 C43 121.3(6) . . ?
C46 C45 C44 119.8(5) . . ?
C45 C46 C47 122.4(6) . . ?
C46 C47 C42 118.4(6) . . ?
C46 C47 C51 118.6(5) . . ?
C42 C47 C51 123.1(5) . . ?
C49A C48 C50 120.1(14) . . ?
C49A C48 C43 114.7(13) . . ?
C50 C48 C43 119.0(7) . . ?
C49A C48 C49 21.8(14) . . ?
C50 C48 C49 107.2(7) . . ?
C43 C48 C49 114.3(6) . . ?
C49A C48 C50A 108.3(16) . . ?
C50 C48 C50A 42.7(9) . . ?
C43 C48 C50A 96.7(10) . . ?
C49 C48 C50A 87.0(10) . . ?
C47 C51 C52 110.6(5) . . ?
C47 C51 C53 113.5(6) . . ?
C52 C51 C53 110.3(6) . . ?
C59 C54 C55 121.3(5) . . ?
C59 C54 N4 120.9(5) . . ?
C55 C54 N4 117.5(5) . . ?
C56 C55 C54 115.3(6) . . ?
C56 C55 C60 120.6(6) . . ?
C54 C55 C60 124.0(5) . . ?
C57 C56 C55 123.4(8) . . ?
C56 C57 C58 120.5(6) . . ?
C59 C58 C57 119.5(7) . . ?
C58 C59 C54 119.7(7) . . ?
C58 C59 C63 116.3(6) . . ?
C54 C59 C63 124.0(5) . . ?
C55 C60 C62 109.3(6) . . ?
C55 C60 C61 112.1(6) . . ?
C62 C60 C61 109.5(6) . . ?
C64A C63 C65 114.2(14) . . ?
C64A C63 C59 130.6(13) . . ?
C65 C63 C59 112.7(7) . . ?
C64A C63 C64 38.1(14) . . ?
C65 C63 C64 110.7(7) . . ?
C59 C63 C64 109.4(7) . . ?
C64A C63 C65A 104.8(17) . . ?
C65 C63 C65A 19.8(12) . . ?
C59 C63 C65A 114.3(13) . . ?
C64 C63 C65A 92.5(12) . . ?
C70 C66 C67 109.0(8) . . ?
C70 C66 Fe2 71.0(4) . . ?
C67 C66 Fe2 70.9(4) . . ?
C66 C67 C68 107.1(7) . . ?
C66 C67 Fe2 70.8(4) . . ?
C68 C67 Fe2 69.8(4) . . ?
C69 C68 C67 105.9(7) . . ?
C69 C68 Fe2 70.6(4) . . ?
C67 C68 Fe2 70.1(4) . . ?
C70 C69 C68 107.6(7) . . ?
C70 C69 Fe2 70.7(4) . . ?
C68 C69 Fe2 69.9(4) . . ?
C66 C70 C69 110.4(8) . . ?
C66 C70 Fe2 71.2(4) . . ?
C69 C70 Fe2 71.5(4) . . ?
O3 C71 Fe2 175.5(5) . . ?
O4 C72 Fe2 177.5(6) . . ?
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 N1 2.042(4) . ?
Ge1 N2 2.043(4) . ?
Ge1 Fe1 2.4415(11) . ?
Ge2 N4 2.043(4) . ?
Ge2 N3 2.048(4) . ?
Ge2 Fe2 2.4460(11) . ?
Fe1 C35 1.750(6) . ?
Fe1 C36 1.756(6) . ?
Fe1 C32 2.091(5) . ?
Fe1 C31 2.094(6) . ?
Fe1 C30 2.105(6) . ?
Fe1 C34 2.118(6) . ?
Fe1 C33 2.122(5) . ?
Fe2 C72 1.730(6) . ?
Fe2 C71 1.738(6) . ?
Fe2 C70 2.094(6) . ?
Fe2 C68 2.095(6) . ?
Fe2 C66 2.096(6) . ?
Fe2 C67 2.098(6) . ?
Fe2 C69 2.104(6) . ?
O1 C35 1.152(6) . ?
O2 C36 1.153(7) . ?
O3 C71 1.164(7) . ?
O4 C72 1.152(7) . ?
N1 C1 1.341(6) . ?
N1 C6 1.432(6) . ?
N2 C1 1.351(6) . ?
N2 C18 1.445(6) . ?
N3 C37 1.337(6) . ?
N3 C42 1.428(6) . ?
N4 C37 1.344(6) . ?
N4 C54 1.448(6) . ?
C1 C2 1.545(7) . ?
C2 C4A 1.479(18) . ?
C2 C3 1.512(9) . ?
C2 C5 1.526(10) . ?
C2 C4 1.549(8) . ?
C2 C5A 1.551(17) . ?
C2 C3A 1.634(17) . ?
C6 C11 1.380(7) . ?
C6 C7 1.424(7) . ?
C7 C8 1.388(7) . ?
C7 C12 1.497(8) . ?
C8 C9 1.353(9) . ?
C9 C10 1.378(9) . ?
C10 C11 1.403(7) . ?
C11 C15 1.531(8) . ?
C12 C13A 1.32(3) . ?
C12 C14 1.454(10) . ?
C12 C13 1.637(11) . ?
C12 C14A 1.65(2) . ?
C15 C17 1.533(8) . ?
C15 C16 1.541(8) . ?
C18 C23 1.382(8) . ?
C18 C19 1.412(7) . ?
C19 C20 1.391(8) . ?
C19 C24 1.504(8) . ?
C20 C21 1.372(9) . ?
C21 C22 1.388(9) . ?
C22 C23 1.416(7) . ?
C23 C27 1.511(8) . ?
C24 C25 1.506(9) . ?
C24 C26 1.540(9) . ?
C27 C29 1.499(11) . ?
C27 C28 1.538(10) . ?
C30 C31 1.392(10) . ?
C30 C34 1.396(9) . ?
C31 C32 1.429(9) . ?
C32 C33 1.396(9) . ?
C33 C34 1.384(9) . ?
C37 C38 1.540(7) . ?
C38 C41 1.511(9) . ?
C38 C40A 1.53(3) . ?
C38 C39 1.532(7) . ?
C38 C40 1.546(8) . ?
C38 C39A 1.58(2) . ?
C38 C41A 1.65(2) . ?
C42 C43 1.403(8) . ?
C42 C47 1.420(7) . ?
C43 C44 1.383(7) . ?
C43 C48 1.521(8) . ?
C44 C45 1.378(9) . ?
C45 C46 1.338(9) . ?
C46 C47 1.390(7) . ?
C47 C51 1.510(9) . ?
C48 C49A 1.24(3) . ?
C48 C50 1.424(10) . ?
C48 C49 1.613(12) . ?
C48 C50A 1.667(15) . ?
C51 C52 1.529(10) . ?
C51 C53 1.543(9) . ?
C54 C59 1.393(8) . ?
C54 C55 1.444(8) . ?
C55 C56 1.394(8) . ?
C55 C60 1.490(9) . ?
C56 C57 1.360(12) . ?
C57 C58 1.394(12) . ?
C58 C59 1.389(7) . ?
C59 C63 1.518(9) . ?
C60 C62 1.528(8) . ?
C60 C61 1.538(8) . ?
C63 C64A 1.38(3) . ?
C63 C65 1.447(12) . ?
C63 C64 1.594(10) . ?
C63 C65A 1.595(17) . ?
C66 C70 1.358(10) . ?
C66 C67 1.376(11) . ?
C67 C68 1.438(11) . ?
C68 C69 1.418(11) . ?
C69 C70 1.361(11) . ?
