#------------------------------------------------------------------------------
#$Date: 2023-09-27 02:05:22 +0300 (Wed, 27 Sep 2023) $
#$Revision: 286546 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/40/7714028.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_7714028
loop_
_publ_author_name
'Guthardt, Robin'
'Jacob, Hannes Lukas'
'Bruhn, Clemens'
'Siemeling, Ulrich'
_publ_section_title
;
 A complete series of N-heterocyclic tetrylenes (Si -- Pb) with a
 1,1’-ferrocenediyl backbone enabled by 1,3,2-diazaborolyl
 N-substituents
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02684A
_journal_year                    2023
_chemical_formula_moiety         'C62 H80 B2 Fe Ge N6'
_chemical_formula_sum            'C62 H80 B2 Fe Ge N6'
_chemical_formula_weight         1059.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-01
_audit_creation_method
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_audit_update_record
;
2023-08-16 deposited with the CCDC.	2023-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.662(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.4144(11)
_cell_length_b                   21.9544(8)
_cell_length_c                   14.6481(7)
_cell_measurement_reflns_used    15216
_cell_measurement_temperature    100
_cell_measurement_theta_max      70.59
_cell_measurement_theta_min      3.01
_cell_volume                     6351.3(5)
_computing_cell_refinement
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.175.0 (STOE, 2021)
;
_computing_data_reduction
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.0, Darmstadt 2021
;
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'imaging plate area detector'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details
;
 799 frames, detector distance = 40 mm
;
_diffrn_measurement_device       '4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADI VARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0870
_diffrn_reflns_av_unetI/netI     0.1105
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23235
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         68.993
_diffrn_reflns_theta_min         3.010
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_target            Cu
_diffrn_source_type              'Genix Cu 3D HF'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    2.704
_exptl_absorpt_correction_T_max  0.9148
_exptl_absorpt_correction_T_min  0.6405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.033
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         11270
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1347
_refine_ls_R_factor_gt           0.0748
_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)+(0.1064P)²+2.4197P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1752
_refine_ls_wR_factor_ref         0.2146
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6495
_reflns_number_total             11270
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02684a2.cif
_cod_data_source_block           sv1135
_cod_database_code               7714028
_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) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C19(H19), C22(H22), C31(H31), C34(H34), C45(H45), C48(H48), C57(H57), C60(H60)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C15(H15), C16(H16), C17(H17), C27(H27), C28(H28), C29(H29), C37(H37),
  C38(H38), C41(H41), C42(H42), C43(H43), C53(H53), C54(H54), C55(H55)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C),
 C50(H50A,H50B,H50C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C61(H61A,H61B,
 H61C), C62(H62A,H62B,H62C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_stoe_detector_distance          '40.0 mm'
_stoe_detector_pixelsize_x       '0.172 mm'
_stoe_detector_pixelsize_y       '0.172 mm'
_stoe_detector_size_x            '7.0 cm'
_stoe_detector_size_y            '8.4 cm'
_stoe_evaluation_integration_a   8.0
_stoe_evaluation_integration_b   1.0
_stoe_evaluation_integration_ems 0.025
_stoe_evaluation_lana_bis_l_even_max -
_stoe_evaluation_lana_bis_l_odd_max -
_stoe_evaluation_lana_bos_l_even_max -
_stoe_evaluation_lana_bos_l_odd_max -
_stoe_evaluation_lana_completeness 93.5
_stoe_evaluation_lana_dxs_max_order 1
_stoe_evaluation_lana_dys_max_order 1
_stoe_evaluation_lana_fs_max_order 3
_stoe_evaluation_lana_max_2theta_available 141.8
_stoe_evaluation_lana_max_2theta_desired 141.8
_stoe_evaluation_lana_mean_redundancy 2.0
_stoe_evaluation_lana_number_refls_after_or 23406
_stoe_evaluation_lana_number_refls_outliers 3778
_stoe_evaluation_lana_number_refls_total 27184
_stoe_evaluation_lana_number_refls_unique 11427
_stoe_evaluation_lana_number_refls_written 23406
_stoe_evaluation_lana_or_c1      0.035
_stoe_evaluation_lana_or_c2      0
_stoe_evaluation_lana_or_c3      0
_stoe_evaluation_lana_or_c4      0.7
_stoe_evaluation_lana_point_group 2/m
_stoe_evaluation_lana_table
;
#----------------------------------------------------------------------------
2Theta          13.1   28.3   43.5   58.7   73.9   89.1  104.3  119.5  134.7
#----------------------------------------------------------------------------
<Resolution>    5.71   2.99   2.01   1.55   1.28   1.09   0.97   0.90   0.84
N(total)         202    436   1592   3437   5603   5806   4267   4206   1635
<Redundancy>     2.1    1.5    1.9    2.3    2.7    2.4    1.8    1.8    1.3
Complet. [%%]    97.5   83.7   96.9  100.0   99.6   99.9   93.9   98.1   70.5
<I/sigma>      122.6   59.7   21.4   15.5    7.4    4.4    2.7    2.6    2.3
R(int)         0.041  0.044  0.048  0.051  0.076  0.122  0.198  0.217  0.299
#----------------------------------------------------------------------------
;
_stoe_measurement_identifier     sv1135
_stoe_measurement_max_exposure_per_frame '90.0 s'
_stoe_measurement_mean_exposure_per_frame '90.0 s'
_stoe_measurement_min_exposure_per_frame '90.0 s'
_stoe_measurement_total_exposure_time '20.0 h'
_stoe_measurement_total_frame_number 799
_stoe_measurement_total_run_number 19
_stoe_measurement_tube_power     '30.0 W'
loop_
_space_group_symop_operation_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_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 0.31481(4) 0.47939(3) 0.69712(4) 0.02885(19) Uani 1 1 d . . . . .
Fe1 Fe 0.13250(5) 0.51716(4) 0.56579(6) 0.0271(2) Uani 1 1 d . . . . .
N1 N 0.2865(3) 0.52691(19) 0.5893(3) 0.0270(10) Uani 1 1 d . . . . .
C1 C 0.2204(3) 0.5430(2) 0.5368(4) 0.0267(12) Uani 1 1 d . . . . .
B1 B 0.3432(4) 0.5411(3) 0.5508(4) 0.0263(14) Uani 1 1 d . . . . .
N2 N 0.2367(2) 0.45357(19) 0.7288(3) 0.0259(10) Uani 1 1 d . . . . .
C2 C 0.1784(3) 0.5100(2) 0.4580(4) 0.0301(13) Uani 1 1 d . . . . .
H2 H 0.1903 0.4735 0.4314 0.036 Uiso 1 1 calc R U . . .
B2 B 0.2526(4) 0.4203(3) 0.8175(4) 0.0253(13) Uani 1 1 d . . . . .
N3 N 0.3566(2) 0.51960(18) 0.4638(3) 0.0258(10) Uani 1 1 d . . . . .
C3 C 0.1156(3) 0.5422(3) 0.4271(4) 0.0347(14) Uani 1 1 d . . . . .
H3 H 0.0784 0.5305 0.3769 0.042 Uiso 1 1 calc R U . . .
N4 N 0.4032(2) 0.57609(18) 0.5961(3) 0.0249(10) Uani 1 1 d . . . . .
C4 C 0.1188(3) 0.5948(3) 0.4850(4) 0.0377(14) Uani 1 1 d . . . . .
H4 H 0.0842 0.6245 0.4796 0.045 Uiso 1 1 calc R U . . .
N5 N 0.2910(3) 0.36547(18) 0.8381(3) 0.0276(10) Uani 1 1 d . . . . .
C5 C 0.1827(3) 0.5951(2) 0.5524(4) 0.0303(13) Uani 1 1 d . . . . .
H5 H 0.1979 0.6250 0.5999 0.036 Uiso 1 1 calc R U . . .
N6 N 0.2411(3) 0.43891(18) 0.9067(3) 0.0285(10) Uani 1 1 d . . . . .
C6 C 0.1682(3) 0.4670(2) 0.6838(4) 0.0322(13) Uani 1 1 d . . . . .
C7 C 0.1254(3) 0.4303(2) 0.6103(4) 0.0316(13) Uani 1 1 d . . . . .
H7 H 0.1387 0.3944 0.5837 0.038 Uiso 1 1 calc R U . . .
C8 C 0.0598(3) 0.4575(2) 0.5848(4) 0.0319(13) Uani 1 1 d . . . . .
H8 H 0.0219 0.4428 0.5383 0.038 Uiso 1 1 calc R U . . .
C9 C 0.0611(3) 0.5101(3) 0.6407(4) 0.0315(13) Uani 1 1 d . . . . .
H9 H 0.0243 0.5371 0.6373 0.038 Uiso 1 1 calc R U . . .
C10 C 0.1275(3) 0.5159(2) 0.7036(3) 0.0272(12) Uani 1 1 d . . . . .
H10 H 0.1417 0.5467 0.7499 0.033 Uiso 1 1 calc R U . . .
C11 C 0.4207(3) 0.5403(2) 0.4602(4) 0.0294(13) Uani 1 1 d . . . . .
H11 H 0.4415 0.5324 0.4102 0.035 Uiso 1 1 calc R U . . .
C12 C 0.4484(3) 0.5729(2) 0.5374(4) 0.0334(14) Uani 1 1 d . . . . .
H12 H 0.4920 0.5912 0.5508 0.040 Uiso 1 1 calc R U . . .
C13 C 0.3134(3) 0.4888(2) 0.3842(4) 0.0256(12) Uani 1 1 d . . . . .
C14 C 0.2769(3) 0.5238(2) 0.3088(4) 0.0294(13) Uani 1 1 d . . . . .
C15 C 0.2375(3) 0.4942(3) 0.2306(4) 0.0357(14) Uani 1 1 d . . . . .
H15 H 0.2135 0.5173 0.1778 0.043 Uiso 1 1 calc R U . . .
C16 C 0.2329(4) 0.4314(3) 0.2286(4) 0.0415(16) Uani 1 1 d . . . . .
H16 H 0.2061 0.4115 0.1744 0.050 Uiso 1 1 calc R U . . .
C17 C 0.2672(3) 0.3976(3) 0.3052(4) 0.0352(14) Uani 1 1 d . . . . .
H17 H 0.2627 0.3545 0.3036 0.042 Uiso 1 1 calc R U . . .
C18 C 0.3083(3) 0.4252(2) 0.3850(4) 0.0284(12) Uani 1 1 d . . . . .
C19 C 0.2807(4) 0.5932(2) 0.3109(4) 0.0357(15) Uani 1 1 d . . . . .
H19 H 0.3011 0.6061 0.3775 0.043 Uiso 1 1 calc R U . . .
C20 C 0.3253(5) 0.6165(3) 0.2511(6) 0.062(2) Uani 1 1 d . . . . .
H20A H 0.3720 0.6035 0.2784 0.093 Uiso 1 1 calc R U . . .
H20B H 0.3232 0.6611 0.2488 0.093 Uiso 1 1 calc R U . . .
H20C H 0.3095 0.6001 0.1870 0.093 Uiso 1 1 calc R U . . .
C21 C 0.2112(4) 0.6229(3) 0.2782(5) 0.055(2) Uani 1 1 d . . . . .
H21A H 0.1914 0.6129 0.2117 0.083 Uiso 1 1 calc R U . . .
H21B H 0.2159 0.6672 0.2852 0.083 Uiso 1 1 calc R U . . .
H21C H 0.1817 0.6078 0.3165 0.083 Uiso 1 1 calc R U . . .
C22 C 0.3421(3) 0.3872(2) 0.4699(4) 0.0320(13) Uani 1 1 d . . . . .
H22 H 0.3748 0.4136 0.5155 0.038 Uiso 1 1 calc R U . . .
C23 C 0.3815(4) 0.3326(3) 0.4432(5) 0.0431(16) Uani 1 1 d . . . . .
H23A H 0.3493 0.3027 0.4075 0.065 Uiso 1 1 calc R U . . .
H23B H 0.4089 0.3136 0.5007 0.065 Uiso 1 1 calc R U . . .
H23C H 0.4110 0.3470 0.4044 0.065 Uiso 1 1 calc R U . . .
C24 C 0.2891(4) 0.3630(3) 0.5190(4) 0.0388(15) Uani 1 1 d . . . . .
H24A H 0.2628 0.3972 0.5344 0.058 Uiso 1 1 calc R U . . .
H24B H 0.3120 0.3418 0.5772 0.058 Uiso 1 1 calc R U . . .
H24C H 0.2586 0.3347 0.4769 0.058 Uiso 1 1 calc R U . . .
C25 C 0.4139(3) 0.6182(2) 0.6725(4) 0.0271(12) Uani 1 1 d . . . . .
C26 C 0.3794(3) 0.6752(2) 0.6565(4) 0.0300(13) Uani 1 1 d . . . . .
C27 C 0.3953(3) 0.7183(2) 0.7280(4) 0.0344(14) Uani 1 1 d . . . . .
H27 H 0.3734 0.7568 0.7188 0.041 Uiso 1 1 calc R U . . .
C28 C 0.4426(3) 0.7067(2) 0.8128(4) 0.0358(15) Uani 1 1 d . . . . .
H28 H 0.4524 0.7369 0.8608 0.043 Uiso 1 1 calc R U . . .
C29 C 0.4749(3) 0.6516(2) 0.8270(4) 0.0324(14) Uani 1 1 d . . . . .
H29 H 0.5071 0.6441 0.8852 0.039 Uiso 1 1 calc R U . . .
C30 C 0.4619(3) 0.6064(2) 0.7586(4) 0.0286(12) Uani 1 1 d . . . . .
C31 C 0.3290(3) 0.6898(2) 0.5649(4) 0.0355(14) Uani 1 1 d . . . . .
H31 H 0.3064 0.6507 0.5395 0.043 Uiso 1 1 calc R U . . .
C32 C 0.2731(4) 0.7343(3) 0.5751(5) 0.0448(17) Uani 1 1 d . . . . .
H32A H 0.2574 0.7234 0.6309 0.067 Uiso 1 1 calc R U . . .
H32B H 0.2351 0.7319 0.5188 0.067 Uiso 1 1 calc R U . . .
H32C H 0.2911 0.7759 0.5820 0.067 Uiso 1 1 calc R U . . .
C33 C 0.3633(3) 0.7150(3) 0.4912(4) 0.0367(14) Uani 1 1 d . . . . .
H33A H 0.3860 0.7535 0.5139 0.055 Uiso 1 1 calc R U . . .
H33B H 0.3291 0.7220 0.4318 0.055 Uiso 1 1 calc R U . . .
H33C H 0.3968 0.6855 0.4808 0.055 Uiso 1 1 calc R U . . .
C34 C 0.4980(3) 0.5450(2) 0.7781(4) 0.0338(13) Uani 1 1 d . . . . .
H34 H 0.4762 0.5162 0.7265 0.041 Uiso 1 1 calc R U . . .
C35 C 0.4910(3) 0.5187(3) 0.8722(4) 0.0364(13) Uani 1 1 d . . . . .
H35A H 0.5132 0.5459 0.9238 0.055 Uiso 1 1 calc R U . . .
H35B H 0.5123 0.4784 0.8821 0.055 Uiso 1 1 calc R U . . .
H35C H 0.4429 0.5150 0.8707 0.055 Uiso 1 1 calc R U . . .
C36 C 0.5729(3) 0.5513(3) 0.7785(5) 0.0414(15) Uani 1 1 d . . . . .
H36A H 0.5765 0.5649 0.7163 0.062 Uiso 1 1 calc R U . . .
H36B H 0.5954 0.5118 0.7934 0.062 Uiso 1 1 calc R U . . .
H36C H 0.5945 0.5812 0.8263 0.062 Uiso 1 1 calc R U . . .
C37 C 0.3027(3) 0.3536(2) 0.9355(4) 0.0316(13) Uani 1 1 d . . . . .
H37 H 0.3277 0.3201 0.9676 0.038 Uiso 1 1 calc R U . . .
C38 C 0.2736(3) 0.3964(2) 0.9753(4) 0.0305(13) Uani 1 1 d . . . . .
H38 H 0.2745 0.3982 1.0404 0.037 Uiso 1 1 calc R U . . .
C39 C 0.3046(3) 0.3186(2) 0.7767(4) 0.0298(13) Uani 1 1 d . . . . .
C40 C 0.2504(3) 0.2823(2) 0.7263(4) 0.0300(13) Uani 1 1 d . . . . .
C41 C 0.2653(3) 0.2348(2) 0.6719(4) 0.0347(14) Uani 1 1 d . . . . .
H41 H 0.2294 0.2109 0.6354 0.042 Uiso 1 1 calc R U . . .
C42 C 0.3310(3) 0.2217(2) 0.6695(4) 0.0336(14) Uani 1 1 d . . . . .
H42 H 0.3401 0.1882 0.6336 0.040 Uiso 1 1 calc R U . . .
C43 C 0.3832(4) 0.2574(2) 0.7193(4) 0.0351(14) Uani 1 1 d . . . . .
H43 H 0.4283 0.2483 0.7174 0.042 Uiso 1 1 calc R U . . .
C44 C 0.3710(3) 0.3071(2) 0.7728(4) 0.0277(12) Uani 1 1 d . . . . .
C45 C 0.1786(3) 0.2928(2) 0.7341(4) 0.0334(14) Uani 1 1 d . . . . .
H45 H 0.1722 0.3377 0.7388 0.040 Uiso 1 1 calc R U . . .
C46 C 0.1243(4) 0.2699(3) 0.6487(5) 0.0447(16) Uani 1 1 d . . . . .
H46A H 0.1348 0.2842 0.5906 0.067 Uiso 1 1 calc R U . . .
H46B H 0.0800 0.2857 0.6517 0.067 Uiso 1 1 calc R U . . .
H46C H 0.1234 0.2253 0.6491 0.067 Uiso 1 1 calc R U . . .
C47 C 0.1669(4) 0.2636(3) 0.8245(5) 0.0497(18) Uani 1 1 d . . . . .
H47A H 0.1734 0.2194 0.8225 0.075 Uiso 1 1 calc R U . . .
H47B H 0.1206 0.2722 0.8286 0.075 Uiso 1 1 calc R U . . .
H47C H 0.1992 0.2806 0.8798 0.075 Uiso 1 1 calc R U . . .
C48 C 0.4313(3) 0.3458(2) 0.8240(4) 0.0328(13) Uani 1 1 d . . . . .
H48 H 0.4135 0.3829 0.8490 0.039 Uiso 1 1 calc R U . . .
C49 C 0.4752(4) 0.3109(3) 0.9074(5) 0.0439(16) Uani 1 1 d . . . . .
H49A H 0.4480 0.3001 0.9514 0.066 Uiso 1 1 calc R U . . .
H49B H 0.5134 0.3364 0.9398 0.066 Uiso 1 1 calc R U . . .
H49C H 0.4923 0.2737 0.8846 0.066 Uiso 1 1 calc R U . . .
C50 C 0.4734(4) 0.3663(3) 0.7572(5) 0.0417(16) Uani 1 1 d . . . . .
H50A H 0.4916 0.3305 0.7319 0.063 Uiso 1 1 calc R U . . .
H50B H 0.5109 0.3919 0.7915 0.063 Uiso 1 1 calc R U . . .
H50C H 0.4449 0.3897 0.7050 0.063 Uiso 1 1 calc R U . . .
C51 C 0.2022(3) 0.4883(2) 0.9299(4) 0.0265(12) Uani 1 1 d . . . . .
C52 C 0.2294(3) 0.5475(3) 0.9410(4) 0.0325(13) Uani 1 1 d . . . . .
C53 C 0.1917(4) 0.5935(3) 0.9704(4) 0.0386(15) Uani 1 1 d . . . . .
H53 H 0.2093 0.6337 0.9794 0.046 Uiso 1 1 calc R U . . .
C54 C 0.1295(4) 0.5810(3) 0.9862(5) 0.0460(17) Uani 1 1 d . . . . .
H54 H 0.1051 0.6126 1.0073 0.055 Uiso 1 1 calc R U . . .
C55 C 0.1019(4) 0.5231(3) 0.9719(5) 0.0421(15) Uani 1 1 d . . . . .
H55 H 0.0585 0.5154 0.9820 0.050 Uiso 1 1 calc R U . . .
C56 C 0.1379(3) 0.4760(3) 0.9427(4) 0.0361(14) Uani 1 1 d . . . . .
C57 C 0.2970(3) 0.5621(3) 0.9210(4) 0.0350(14) Uani 1 1 d . . . . .
H57 H 0.3141 0.5240 0.8975 0.042 Uiso 1 1 calc R U . . .
C58 C 0.3500(4) 0.5827(3) 1.0089(4) 0.0434(16) Uani 1 1 d . . . . .
H58A H 0.3345 0.6200 1.0336 0.065 Uiso 1 1 calc R U . . .
H58B H 0.3929 0.5906 0.9926 0.065 Uiso 1 1 calc R U . . .
H58C H 0.3567 0.5506 1.0570 0.065 Uiso 1 1 calc R U . . .
C59 C 0.2893(4) 0.6106(3) 0.8430(5) 0.0435(16) Uani 1 1 d . . . . .
H59A H 0.2554 0.5970 0.7866 0.065 Uiso 1 1 calc R U . . .
H59B H 0.3328 0.6164 0.8275 0.065 Uiso 1 1 calc R U . . .
H59C H 0.2748 0.6491 0.8653 0.065 Uiso 1 1 calc R U . . .
C60 C 0.1039(4) 0.4133(3) 0.9204(6) 0.0496(18) Uani 1 1 d . . . . .
H60 H 0.1375 0.3858 0.9022 0.060 Uiso 1 1 calc R U . . .
C61 C 0.0416(6) 0.4150(5) 0.8378(5) 0.099(4) Uani 1 1 d . . . . .
H61A H 0.0056 0.4381 0.8555 0.148 Uiso 1 1 calc R U . . .
H61B H 0.0260 0.3733 0.8208 0.148 Uiso 1 1 calc R U . . .
H61C H 0.0529 0.4346 0.7837 0.148 Uiso 1 1 calc R U . . .
C62 C 0.0850(6) 0.3846(4) 1.0021(6) 0.094(4) Uani 1 1 d . . . . .
H62A H 0.1261 0.3748 1.0510 0.141 Uiso 1 1 calc R U . . .
H62B H 0.0593 0.3472 0.9814 0.141 Uiso 1 1 calc R U . . .
H62C H 0.0571 0.4129 1.0277 0.141 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.0885 0.8855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0180
-1 0 0 0.0150
2 6 -3 0.0440
-2 -6 3 0.0670
1 -6 -5 0.0900
-1 3 4 0.0750
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
N2 Ge1 N1 106.3(2) . . ?
C1 Fe1 C2 41.7(2) . . ?
C1 Fe1 C3 69.7(2) . . ?
C1 Fe1 C4 69.3(2) . . ?
C1 Fe1 C5 41.3(2) . . ?
C1 Fe1 C7 117.9(2) . . ?
C1 Fe1 C8 156.5(2) . . ?
C1 Fe1 C9 157.7(2) . . ?
C1 Fe1 C10 118.6(2) . . ?
C2 Fe1 C3 41.1(2) . . ?
C2 Fe1 C4 68.9(2) . . ?
C2 Fe1 C8 123.2(2) . . ?
C2 Fe1 C9 160.5(2) . . ?
C2 Fe1 C10 155.7(2) . . ?
C3 Fe1 C4 40.6(2) . . ?
C3 Fe1 C8 111.1(2) . . ?
C3 Fe1 C10 160.7(2) . . ?
C5 Fe1 C2 69.3(2) . . ?
C5 Fe1 C3 68.9(2) . . ?
C5 Fe1 C4 40.8(2) . . ?
C5 Fe1 C7 154.3(3) . . ?
C5 Fe1 C8 162.2(2) . . ?
C5 Fe1 C9 124.3(2) . . ?
C5 Fe1 C10 105.0(2) . . ?
C6 Fe1 C1 100.7(2) . . ?
C6 Fe1 C2 118.9(2) . . ?
C6 Fe1 C3 158.0(2) . . ?
C6 Fe1 C4 155.7(3) . . ?
C6 Fe1 C5 117.4(3) . . ?
C6 Fe1 C7 41.8(2) . . ?
C6 Fe1 C8 69.7(2) . . ?
C6 Fe1 C9 69.6(2) . . ?
C6 Fe1 C10 41.2(2) . . ?
C7 Fe1 C2 105.1(2) . . ?
C7 Fe1 C3 124.3(2) . . ?
C7 Fe1 C4 162.4(3) . . ?
C7 Fe1 C8 40.9(2) . . ?
C7 Fe1 C9 68.7(2) . . ?
C7 Fe1 C10 69.2(2) . . ?
C8 Fe1 C4 127.6(3) . . ?
C9 Fe1 C3 126.2(3) . . ?
C9 Fe1 C4 111.2(2) . . ?
C9 Fe1 C8 40.3(2) . . ?
C9 Fe1 C10 41.2(2) . . ?
C10 Fe1 C4 123.1(2) . . ?
C10 Fe1 C8 68.8(2) . . ?
C1 N1 Ge1 130.5(3) . . ?
C1 N1 B1 118.8(4) . . ?
B1 N1 Ge1 110.1(4) . . ?
N1 C1 Fe1 126.0(3) . . ?
N1 C1 C2 126.8(5) . . ?
N1 C1 C5 126.1(5) . . ?
C2 C1 Fe1 69.5(3) . . ?
C5 C1 Fe1 69.5(3) . . ?
C5 C1 C2 107.1(5) . . ?
N1 B1 N3 128.4(5) . . ?
N1 B1 N4 127.0(5) . . ?
N3 B1 N4 104.4(5) . . ?
B2 N2 Ge1 111.4(4) . . ?
C6 N2 Ge1 128.9(3) . . ?
C6 N2 B2 119.4(4) . . ?
Fe1 C2 H2 126.8 . . ?
C1 C2 Fe1 68.8(3) . . ?
C1 C2 H2 126.0 . . ?
C3 C2 Fe1 69.9(3) . . ?
C3 C2 C1 107.9(5) . . ?
C3 C2 H2 126.0 . . ?
N5 B2 N2 126.8(5) . . ?
N5 B2 N6 104.8(4) . . ?
N6 B2 N2 128.0(5) . . ?
C11 N3 B1 108.3(5) . . ?
C11 N3 C13 120.5(4) . . ?
C13 N3 B1 130.8(5) . . ?
Fe1 C3 H3 126.7 . . ?
C2 C3 Fe1 69.0(3) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 Fe1 69.9(3) . . ?
C4 C3 C2 108.1(6) . . ?
C4 C3 H3 126.0 . . ?
C12 N4 B1 107.5(4) . . ?
C12 N4 C25 121.0(4) . . ?
C25 N4 B1 130.1(4) . . ?
Fe1 C4 H4 127.5 . . ?
C3 C4 Fe1 69.5(3) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 Fe1 68.7(3) . . ?
C5 C4 C3 108.2(5) . . ?
C5 C4 H4 125.9 . . ?
B2 N5 C39 130.9(5) . . ?
C37 N5 B2 108.3(4) . . ?
C37 N5 C39 119.3(4) . . ?
Fe1 C5 H5 126.2 . . ?
C1 C5 Fe1 69.3(3) . . ?
C1 C5 H5 125.6 . . ?
C4 C5 Fe1 70.5(3) . . ?
C4 C5 C1 108.8(5) . . ?
C4 C5 H5 125.6 . . ?
C38 N6 B2 107.6(4) . . ?
C38 N6 C51 121.3(4) . . ?
C51 N6 B2 131.0(4) . . ?
N2 C6 Fe1 127.6(4) . . ?
N2 C6 C7 124.7(5) . . ?
N2 C6 C10 128.1(5) . . ?
C7 C6 Fe1 69.4(3) . . ?
C10 C6 Fe1 70.3(3) . . ?
C10 C6 C7 107.2(5) . . ?
Fe1 C7 H7 126.7 . . ?
C6 C7 Fe1 68.8(3) . . ?
C6 C7 H7 125.9 . . ?
C8 C7 Fe1 70.2(3) . . ?
C8 C7 C6 108.2(5) . . ?
C8 C7 H7 125.9 . . ?
Fe1 C8 H8 127.4 . . ?
C7 C8 Fe1 68.9(3) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 Fe1 69.4(3) . . ?
C9 C8 C7 108.2(5) . . ?
C9 C8 H8 125.9 . . ?
Fe1 C9 H9 126.0 . . ?
C8 C9 Fe1 70.2(3) . . ?
C8 C9 H9 125.7 . . ?
C8 C9 C10 108.7(5) . . ?
C10 C9 Fe1 69.7(3) . . ?
C10 C9 H9 125.7 . . ?
Fe1 C10 H10 127.8 . . ?
C6 C10 Fe1 68.5(3) . . ?
C6 C10 C9 107.7(5) . . ?
C6 C10 H10 126.1 . . ?
C9 C10 Fe1 69.1(3) . . ?
C9 C10 H10 126.1 . . ?
N3 C11 H11 125.0 . . ?
C12 C11 N3 110.0(5) . . ?
C12 C11 H11 125.0 . . ?
N4 C12 H12 125.1 . . ?
C11 C12 N4 109.8(5) . . ?
C11 C12 H12 125.1 . . ?
C14 C13 N3 118.4(4) . . ?
C14 C13 C18 122.0(5) . . ?
C18 C13 N3 119.6(5) . . ?
C13 C14 C19 121.3(5) . . ?
C15 C14 C13 118.5(5) . . ?
C15 C14 C19 120.1(5) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(6) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.1(6) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.5(5) . . ?
C18 C17 H17 119.3 . . ?
C13 C18 C22 122.5(5) . . ?
C17 C18 C13 117.3(5) . . ?
C17 C18 C22 120.1(5) . . ?
C14 C19 H19 108.0 . . ?
C14 C19 C21 112.5(6) . . ?
C20 C19 C14 111.4(5) . . ?
C20 C19 H19 108.0 . . ?
C20 C19 C21 108.8(5) . . ?
C21 C19 H19 108.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22 108.5 . . ?
C18 C22 C23 112.2(5) . . ?
C18 C22 C24 110.3(5) . . ?
C23 C22 H22 108.5 . . ?
C24 C22 H22 108.5 . . ?
C24 C22 C23 108.8(5) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N4 C25 C26 118.0(5) . . ?
C30 C25 N4 121.2(5) . . ?
C30 C25 C26 120.6(5) . . ?
C25 C26 C31 122.0(5) . . ?
C27 C26 C25 117.6(5) . . ?
C27 C26 C31 120.3(5) . . ?
C26 C27 H27 119.1 . . ?
C26 C27 C28 121.8(5) . . ?
C28 C27 H27 119.1 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.8(5) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.1 . . ?
C28 C29 C30 121.7(6) . . ?
C30 C29 H29 119.1 . . ?
C25 C30 C34 121.4(5) . . ?
C29 C30 C25 118.5(5) . . ?
C29 C30 C34 120.0(5) . . ?
C26 C31 H31 107.3 . . ?
C26 C31 C32 114.0(5) . . ?
C26 C31 C33 111.9(5) . . ?
C32 C31 H31 107.3 . . ?
C33 C31 H31 107.3 . . ?
C33 C31 C32 108.8(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34 108.3 . . ?
C30 C34 C35 110.4(5) . . ?
C30 C34 C36 110.8(5) . . ?
C35 C34 H34 108.3 . . ?
C36 C34 H34 108.3 . . ?
C36 C34 C35 110.5(5) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N5 C37 H37 125.2 . . ?
C38 C37 N5 109.5(5) . . ?
C38 C37 H37 125.2 . . ?
N6 C38 H38 125.1 . . ?
C37 C38 N6 109.8(5) . . ?
C37 C38 H38 125.1 . . ?
C40 C39 N5 118.7(5) . . ?
C44 C39 N5 120.0(5) . . ?
C44 C39 C40 121.2(5) . . ?
C39 C40 C45 121.3(5) . . ?
C41 C40 C39 117.8(6) . . ?
C41 C40 C45 120.8(5) . . ?
C40 C41 H41 119.2 . . ?
C42 C41 C40 121.7(6) . . ?
C42 C41 H41 119.2 . . ?
C41 C42 H42 120.2 . . ?
C43 C42 C41 119.6(5) . . ?
C43 C42 H42 120.2 . . ?
C42 C43 H43 119.4 . . ?
C42 C43 C44 121.2(6) . . ?
C44 C43 H43 119.4 . . ?
C39 C44 C43 118.4(5) . . ?
C39 C44 C48 123.4(5) . . ?
C43 C44 C48 118.2(5) . . ?
C40 C45 H45 107.4 . . ?
C40 C45 C46 113.7(5) . . ?
C40 C45 C47 111.4(5) . . ?
C46 C45 H45 107.4 . . ?
C46 C45 C47 109.1(5) . . ?
C47 C45 H45 107.4 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48 108.1 . . ?
C49 C48 C44 110.5(5) . . ?
C49 C48 H48 108.1 . . ?
C50 C48 C44 111.4(5) . . ?
C50 C48 H48 108.1 . . ?
C50 C48 C49 110.5(6) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 N6 120.0(5) . . ?
C56 C51 N6 118.8(5) . . ?
C56 C51 C52 121.2(5) . . ?
C51 C52 C57 121.6(5) . . ?
C53 C52 C51 118.1(6) . . ?
C53 C52 C57 120.3(5) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 C52 120.7(6) . . ?
C54 C53 H53 119.7 . . ?
C53 C54 H54 119.5 . . ?
C53 C54 C55 121.0(6) . . ?
C55 C54 H54 119.5 . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 120.0(6) . . ?
C56 C55 H55 120.0 . . ?
C51 C56 C60 122.2(5) . . ?
C55 C56 C51 118.9(5) . . ?
C55 C56 C60 118.8(6) . . ?
C52 C57 H57 107.7 . . ?
C52 C57 C58 112.6(5) . . ?
C52 C57 C59 111.2(5) . . ?
C58 C57 H57 107.7 . . ?
C58 C57 C59 109.8(5) . . ?
C59 C57 H57 107.7 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C56 C60 H60 107.1 . . ?
C61 C60 C56 113.0(6) . . ?
C61 C60 H60 107.1 . . ?
C62 C60 C56 113.8(6) . . ?
C62 C60 H60 107.1 . . ?
C62 C60 C61 108.4(7) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
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 1.859(4) . ?
Ge1 N2 1.858(4) . ?
Fe1 C1 2.027(6) . ?
Fe1 C2 2.035(5) . ?
Fe1 C3 2.047(6) . ?
Fe1 C4 2.053(6) . ?
Fe1 C5 2.029(5) . ?
Fe1 C6 2.023(6) . ?
Fe1 C7 2.032(5) . ?
Fe1 C8 2.050(6) . ?
Fe1 C9 2.039(6) . ?
Fe1 C10 2.047(5) . ?
N1 C1 1.417(8) . ?
N1 B1 1.445(7) . ?
C1 C2 1.446(8) . ?
C1 C5 1.429(8) . ?
B1 N3 1.448(7) . ?
B1 N4 1.455(8) . ?
N2 B2 1.455(7) . ?
N2 C6 1.419(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.433(9) . ?
B2 N5 1.425(8) . ?
B2 N6 1.443(7) . ?
N3 C11 1.400(7) . ?
N3 C13 1.440(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.424(9) . ?
N4 C12 1.414(7) . ?
N4 C25 1.425(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.424(9) . ?
N5 C37 1.409(7) . ?
N5 C39 1.440(6) . ?
C5 H5 0.9500 . ?
N6 C38 1.408(7) . ?
N6 C51 1.434(7) . ?
C6 C7 1.447(8) . ?
C6 C10 1.431(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.426(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.410(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.438(8) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.336(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(8) . ?
C13 C18 1.399(7) . ?
C14 C15 1.383(8) . ?
C14 C19 1.524(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(8) . ?
C18 C22 1.512(8) . ?
C19 H19 1.0000 . ?
C19 C20 1.503(9) . ?
C19 C21 1.525(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 1.0000 . ?
C22 C23 1.547(8) . ?
C22 C24 1.538(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.427(7) . ?
C25 C30 1.411(8) . ?
C26 C27 1.387(8) . ?
C26 C31 1.504(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.390(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.368(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(8) . ?
C30 C34 1.530(8) . ?
C31 H31 1.0000 . ?
C31 C32 1.537(8) . ?
C31 C33 1.532(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.534(8) . ?
C34 C36 1.532(9) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C38 1.324(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.411(8) . ?
C39 C44 1.393(8) . ?
C40 C41 1.392(8) . ?
C40 C45 1.517(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.381(9) . ?
C42 H42 0.9500 . ?
C42 C43 1.373(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.401(7) . ?
C44 C48 1.528(8) . ?
C45 H45 1.0000 . ?
C45 C46 1.531(9) . ?
C45 C47 1.543(8) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48 1.0000 . ?
C48 C49 1.525(9) . ?
C48 C50 1.526(8) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.407(8) . ?
C51 C56 1.398(8) . ?
C52 C53 1.401(8) . ?
C52 C57 1.517(9) . ?
C53 H53 0.9500 . ?
C53 C54 1.375(9) . ?
C54 H54 0.9500 . ?
C54 C55 1.386(9) . ?
C55 H55 0.9500 . ?
C55 C56 1.397(8) . ?
C56 C60 1.538(9) . ?
C57 H57 1.0000 . ?
C57 C58 1.526(9) . ?
C57 C59 1.540(8) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60 1.0000 . ?
C60 C61 1.518(13) . ?
C60 C62 1.487(10) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ge1 N1 C1 Fe1 0.0(7) . . . . ?
Ge1 N1 C1 C2 -90.2(6) . . . . ?
Ge1 N1 C1 C5 89.6(6) . . . . ?
Ge1 N1 B1 N3 111.0(6) . . . . ?
Ge1 N1 B1 N4 -62.8(6) . . . . ?
Ge1 N2 B2 N5 -60.4(7) . . . . ?
Ge1 N2 B2 N6 110.9(6) . . . . ?
Ge1 N2 C6 Fe1 2.4(7) . . . . ?
Ge1 N2 C6 C7 91.9(6) . . . . ?
Ge1 N2 C6 C10 -91.2(6) . . . . ?
Fe1 C1 C2 C3 59.2(4) . . . . ?
Fe1 C1 C5 C4 -59.6(4) . . . . ?
Fe1 C2 C3 C4 59.2(4) . . . . ?
Fe1 C3 C4 C5 57.9(4) . . . . ?
Fe1 C4 C5 C1 58.9(4) . . . . ?
Fe1 C6 C7 C8 -59.4(4) . . . . ?
Fe1 C6 C10 C9 58.1(3) . . . . ?
Fe1 C7 C8 C9 -58.4(4) . . . . ?
Fe1 C8 C9 C10 -59.2(4) . . . . ?
Fe1 C9 C10 C6 -57.8(3) . . . . ?
N1 Ge1 N2 B2 -174.8(3) . . . . ?
N1 Ge1 N2 C6 -1.3(5) . . . . ?
N1 C1 C2 Fe1 120.3(5) . . . . ?
N1 C1 C2 C3 179.4(5) . . . . ?
N1 C1 C5 Fe1 -120.3(5) . . . . ?
N1 C1 C5 C4 -179.9(5) . . . . ?
N1 B1 N3 C11 -174.1(5) . . . . ?
N1 B1 N3 C13 13.3(9) . . . . ?
N1 B1 N4 C12 173.7(5) . . . . ?
N1 B1 N4 C25 -19.7(9) . . . . ?
C1 N1 B1 N3 -61.3(7) . . . . ?
C1 N1 B1 N4 125.0(6) . . . . ?
C1 C2 C3 Fe1 -58.5(3) . . . . ?
C1 C2 C3 C4 0.7(6) . . . . ?
B1 N1 C1 Fe1 170.4(4) . . . . ?
B1 N1 C1 C2 80.2(7) . . . . ?
B1 N1 C1 C5 -100.0(6) . . . . ?
B1 N3 C11 C12 0.0(6) . . . . ?
B1 N3 C13 C14 92.0(6) . . . . ?
B1 N3 C13 C18 -86.9(7) . . . . ?
B1 N4 C12 C11 1.2(6) . . . . ?
B1 N4 C25 C26 -69.5(7) . . . . ?
B1 N4 C25 C30 116.3(7) . . . . ?
N2 Ge1 N1 C1 0.1(5) . . . . ?
N2 Ge1 N1 B1 -171.0(3) . . . . ?
N2 B2 N5 C37 171.4(6) . . . . ?
N2 B2 N5 C39 -23.2(10) . . . . ?
N2 B2 N6 C38 -171.3(6) . . . . ?
N2 B2 N6 C51 11.7(10) . . . . ?
N2 C6 C7 Fe1 -122.1(5) . . . . ?
N2 C6 C7 C8 178.5(5) . . . . ?
N2 C6 C10 Fe1 122.8(5) . . . . ?
N2 C6 C10 C9 -179.1(5) . . . . ?
C2 C1 C5 Fe1 59.6(3) . . . . ?
C2 C1 C5 C4 -0.1(6) . . . . ?
C2 C3 C4 Fe1 -58.6(4) . . . . ?
C2 C3 C4 C5 -0.7(6) . . . . ?
B2 N2 C6 Fe1 175.4(4) . . . . ?
B2 N2 C6 C7 -95.0(6) . . . . ?
B2 N2 C6 C10 81.9(7) . . . . ?
B2 N5 C37 C38 1.0(7) . . . . ?
B2 N5 C39 C40 -66.5(8) . . . . ?
B2 N5 C39 C44 117.7(7) . . . . ?
B2 N6 C38 C37 -0.9(7) . . . . ?
B2 N6 C51 C52 -80.2(8) . . . . ?
B2 N6 C51 C56 100.8(7) . . . . ?
N3 B1 N4 C12 -1.2(6) . . . . ?
N3 B1 N4 C25 165.4(5) . . . . ?
N3 C11 C12 N4 -0.8(6) . . . . ?
N3 C13 C14 C15 177.4(5) . . . . ?
N3 C13 C14 C19 -1.5(8) . . . . ?
N3 C13 C18 C17 -178.4(5) . . . . ?
N3 C13 C18 C22 5.1(8) . . . . ?
C3 C4 C5 Fe1 -58.4(4) . . . . ?
C3 C4 C5 C1 0.5(6) . . . . ?
N4 B1 N3 C11 0.8(6) . . . . ?
N4 B1 N3 C13 -171.8(5) . . . . ?
N4 C25 C26 C27 -173.6(5) . . . . ?
N4 C25 C26 C31 4.6(8) . . . . ?
N4 C25 C30 C29 173.7(5) . . . . ?
N4 C25 C30 C34 -7.6(8) . . . . ?
N5 B2 N6 C38 1.4(6) . . . . ?
N5 B2 N6 C51 -175.5(5) . . . . ?
N5 C37 C38 N6 -0.1(7) . . . . ?
N5 C39 C40 C41 -176.2(5) . . . . ?
N5 C39 C40 C45 1.3(7) . . . . ?
N5 C39 C44 C43 174.1(5) . . . . ?
N5 C39 C44 C48 -5.9(8) . . . . ?
C5 C1 C2 Fe1 -59.6(3) . . . . ?
C5 C1 C2 C3 -0.4(6) . . . . ?
N6 B2 N5 C37 -1.5(6) . . . . ?
N6 B2 N5 C39 164.0(5) . . . . ?
N6 C51 C52 C53 -175.5(5) . . . . ?
N6 C51 C52 C57 5.2(8) . . . . ?
N6 C51 C56 C55 175.5(5) . . . . ?
N6 C51 C56 C60 -7.9(8) . . . . ?
C6 N2 B2 N5 125.4(6) . . . . ?
C6 N2 B2 N6 -63.4(8) . . . . ?
C6 C7 C8 Fe1 58.5(3) . . . . ?
C6 C7 C8 C9 0.0(6) . . . . ?
C7 C6 C10 Fe1 -59.9(3) . . . . ?
C7 C6 C10 C9 -1.8(5) . . . . ?
C7 C8 C9 Fe1 58.1(4) . . . . ?
C7 C8 C9 C10 -1.1(6) . . . . ?
C8 C9 C10 Fe1 59.6(4) . . . . ?
C8 C9 C10 C6 1.8(6) . . . . ?
C10 C6 C7 Fe1 60.5(3) . . . . ?
C10 C6 C7 C8 1.1(6) . . . . ?
C11 N3 C13 C14 -79.9(6) . . . . ?
C11 N3 C13 C18 101.2(6) . . . . ?
C12 N4 C25 C26 95.5(6) . . . . ?
C12 N4 C25 C30 -78.6(7) . . . . ?
C13 N3 C11 C12 173.5(5) . . . . ?
C13 C14 C15 C16 2.1(9) . . . . ?
C13 C14 C19 C20 102.9(7) . . . . ?
C13 C14 C19 C21 -134.6(6) . . . . ?
C13 C18 C22 C23 -132.0(6) . . . . ?
C13 C18 C22 C24 106.5(6) . . . . ?
C14 C13 C18 C17 2.7(8) . . . . ?
C14 C13 C18 C22 -173.8(5) . . . . ?
C14 C15 C16 C17 0.5(9) . . . . ?
C15 C14 C19 C20 -75.9(8) . . . . ?
C15 C14 C19 C21 46.6(7) . . . . ?
C15 C16 C17 C18 -1.6(9) . . . . ?
C16 C17 C18 C13 0.0(9) . . . . ?
C16 C17 C18 C22 176.6(6) . . . . ?
C17 C18 C22 C23 51.6(7) . . . . ?
C17 C18 C22 C24 -69.9(6) . . . . ?
C18 C13 C14 C15 -3.7(8) . . . . ?
C18 C13 C14 C19 177.4(5) . . . . ?
C19 C14 C15 C16 -179.1(6) . . . . ?
C25 N4 C12 C11 -166.8(5) . . . . ?
C25 C26 C27 C28 -0.6(8) . . . . ?
C25 C26 C31 C32 150.5(5) . . . . ?
C25 C26 C31 C33 -85.6(6) . . . . ?
C25 C30 C34 C35 -127.6(6) . . . . ?
C25 C30 C34 C36 109.6(6) . . . . ?
C26 C25 C30 C29 -0.3(8) . . . . ?
C26 C25 C30 C34 178.4(5) . . . . ?
C26 C27 C28 C29 0.3(9) . . . . ?
C27 C26 C31 C32 -31.4(8) . . . . ?
C27 C26 C31 C33 92.6(6) . . . . ?
C27 C28 C29 C30 0.0(9) . . . . ?
C28 C29 C30 C25 0.0(8) . . . . ?
C28 C29 C30 C34 -178.7(5) . . . . ?
C29 C30 C34 C35 51.1(7) . . . . ?
C29 C30 C34 C36 -71.7(7) . . . . ?
C30 C25 C26 C27 0.6(8) . . . . ?
C30 C25 C26 C31 178.9(5) . . . . ?
C31 C26 C27 C28 -178.9(5) . . . . ?
C37 N5 C39 C40 97.6(6) . . . . ?
C37 N5 C39 C44 -78.2(7) . . . . ?
C38 N6 C51 C52 103.2(6) . . . . ?
C38 N6 C51 C56 -75.8(7) . . . . ?
C39 N5 C37 C38 -166.4(5) . . . . ?
C39 C40 C41 C42 2.4(8) . . . . ?
C39 C40 C45 C46 155.8(5) . . . . ?
C39 C40 C45 C47 -80.4(6) . . . . ?
C39 C44 C48 C49 108.2(6) . . . . ?
C39 C44 C48 C50 -128.5(6) . . . . ?
C40 C39 C44 C43 -1.6(8) . . . . ?
C40 C39 C44 C48 178.5(5) . . . . ?
C40 C41 C42 C43 -2.3(8) . . . . ?
C41 C40 C45 C46 -26.8(7) . . . . ?
C41 C40 C45 C47 97.0(6) . . . . ?
C41 C42 C43 C44 0.1(8) . . . . ?
C42 C43 C44 C39 1.8(8) . . . . ?
C42 C43 C44 C48 -178.3(5) . . . . ?
C43 C44 C48 C49 -71.7(6) . . . . ?
C43 C44 C48 C50 51.6(7) . . . . ?
C44 C39 C40 C41 -0.4(8) . . . . ?
C44 C39 C40 C45 177.0(5) . . . . ?
C45 C40 C41 C42 -175.0(5) . . . . ?
C51 N6 C38 C37 176.4(5) . . . . ?
C51 C52 C53 C54 -1.1(9) . . . . ?
C51 C52 C57 C58 -116.0(6) . . . . ?
C51 C52 C57 C59 120.3(6) . . . . ?
C51 C56 C60 C61 -113.2(8) . . . . ?
C51 C56 C60 C62 122.6(8) . . . . ?
C52 C51 C56 C55 -3.5(9) . . . . ?
C52 C51 C56 C60 173.1(6) . . . . ?
C52 C53 C54 C55 -1.2(10) . . . . ?
C53 C52 C57 C58 64.8(7) . . . . ?
C53 C52 C57 C59 -59.0(7) . . . . ?
C53 C54 C55 C56 1.2(11) . . . . ?
C54 C55 C56 C51 1.1(10) . . . . ?
C54 C55 C56 C60 -175.6(6) . . . . ?
C55 C56 C60 C61 63.4(9) . . . . ?
C55 C56 C60 C62 -60.8(10) . . . . ?
C56 C51 C52 C53 3.5(8) . . . . ?
C56 C51 C52 C57 -175.8(5) . . . . ?
C57 C52 C53 C54 178.2(6) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.030 -0.250 -0.483 563.0 102.6 ?
2 -0.030 0.250 -0.903 563.0 104.2 ?
