# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1533469'
_audit_update_record             
;
2017-02-17 deposited with the CCDC.
2017-08-24 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_CELLZ01_4                   
;
PROBLEM: Difference between formula and atom_site contents detected.
         ALERT: Large difference may be due to ... 
RESPONSE: The program PLATON/SQUEZZE was used.
;
_vrf_CHEMW03_4                   
;
PROBLEM: ALERT: The ratio of given/expected molecular weight ... 
RESPONSE: The program PLATON/SQUEZZE was used.
;
_vrf_FORMU01_4                   
;
PROBLEM: There is a discrepancy between the atom counts in ... 
RESPONSE: The program PLATON/SQUEZZE was used.
;
_vrf_PLAT990_4                   
;
PROBLEM: Deprecated RES file style based SQUEEZE job ... 
RESPONSE: The program PLATON/SQUEZZE was used.
;
_vrf_PLAT213_4                   
;
PROBLEM: Atom B1 has ADP max/min Ratio ... 
RESPONSE: The structure contains minor disorder of solvent molecule.
;
_vrf_PLAT220_4                   
;
PROBLEM: Non-Solvent Resd 1 C Ueq(max)/Ueq(min) Range ... 
RESPONSE: The structure contains minor disorder of solvent molecule.
;
_vrf_PLAT244_4                   
;
PROBLEM: Low 'Solvent' Ueq as Compared to Neighbors of ... 
RESPONSE: The structure contains minor disorder of solvent molecule.
;
_vrf_PLAT331_4                   
;
PROBLEM: Small Average Phenyl C-C Dist. C58-C63 ... 
RESPONSE: The structure contains minor disorder of solvent molecule.
;
_vrf_PLAT341_4                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ... 
RESPONSE: The structure contains minor disorder of solvent molecule.
;
# end Validation Reply Form

_audit_creation_method           'APEX3 v2016.5-0'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C114 H146 B4 Fe Ge4 N12, 6(C7 H8)'
_chemical_formula_sum            'C156 H194 B4 Fe Ge4 N12'
_chemical_formula_weight         2626.67

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'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8838(8)
_cell_length_b                   16.8256(12)
_cell_length_c                   19.8906(16)
_cell_angle_alpha                77.578(3)
_cell_angle_beta                 78.671(3)
_cell_angle_gamma                72.523(3)
_cell_volume                     3358.9(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    54930
_cell_measurement_theta_min      1
_cell_measurement_theta_max      26

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_F_000             1388
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.073
_exptl_absorpt_coefficient_mu    1.048
_shelx_estimated_absorpt_T_min   0.849
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8490
_exptl_absorpt_correction_T_max  0.9270
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            54930
_diffrn_reflns_av_unetI/netI     0.0884
_diffrn_reflns_av_R_equivalents  0.1083
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.288
_diffrn_reflns_theta_max         24.960
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             11525
_reflns_number_gt                8415
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Platon (Spek, 2009)'
_computing_publication_material  'Platon (Spek, 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0065P)²+27.3708P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11525
_refine_ls_number_parameters     684
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0817
_refine_ls_wR_factor_ref         0.1699
_refine_ls_wR_factor_gt          0.1579
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.27847(6) 0.69055(4) 0.25605(3) 0.01320(16) Uani 1 1 d . . . . .
C1 C 0.3941(6) 0.8272(4) 0.1934(3) 0.0176(14) Uani 1 1 d . . . . .
N1 N 0.3073(5) 0.7822(3) 0.1891(3) 0.0162(12) Uani 1 1 d . . . . .
Fe1 Fe 0.5000 0.5000 0.5000 0.0125(3) Uani 1 2 d S . P . .
B1 B 0.1697(7) 0.8087(4) 0.1784(4) 0.0155(15) Uani 1 1 d . . . . .
B2 B 0.4520(7) 0.4086(5) 0.2423(4) 0.0201(16) Uani 1 1 d . . . . .
Ge2 Ge 0.40287(6) 0.54202(4) 0.27850(3) 0.01212(16) Uani 1 1 d . . . . .
C2 C 0.5270(7) 0.7940(4) 0.1703(3) 0.0230(16) Uani 1 1 d . . . . .
N2 N 0.1143(5) 0.7484(3) 0.2308(3) 0.0143(11) Uani 1 1 d . . . . .
N4 N 0.5263(5) 0.4717(3) 0.2223(3) 0.0155(11) Uani 1 1 d . . . . .
C4 C 0.5749(8) 0.9096(5) 0.2021(4) 0.039(2) Uani 1 1 d . . . . .
H4 H 0.6363 0.9389 0.2038 0.047 Uiso 1 1 calc R U . . .
N3 N 0.1082(5) 0.8713(3) 0.1271(3) 0.0171(12) Uani 1 1 d . . . . .
C3 C 0.6149(7) 0.8361(5) 0.1764(4) 0.0354(19) Uani 1 1 d . . . . .
H3 H 0.7050 0.8130 0.1622 0.043 Uiso 1 1 calc R U . . .
N5 N 0.3531(5) 0.4419(3) 0.2986(3) 0.0143(11) Uani 1 1 d . . . . .
C5 C 0.4444(8) 0.9420(4) 0.2258(4) 0.0341(19) Uani 1 1 d . . . . .
H5 H 0.4167 0.9932 0.2442 0.041 Uiso 1 1 calc R U . . .
N6 N 0.4680(5) 0.3374(3) 0.2122(3) 0.0191(12) Uani 1 1 d . . . . .
C6 C 0.3541(7) 0.9004(4) 0.2229(3) 0.0229(15) Uani 1 1 d . . . . .
C9 C -0.0008(6) 0.7221(4) 0.2439(3) 0.0166(14) Uani 1 1 d . . . . .
C8 C 0.2146(7) 0.9343(4) 0.2542(4) 0.0296(17) Uani 1 1 d . . . . .
H8A H 0.1604 0.9585 0.2170 0.044 Uiso 1 1 calc R U . . .
H8B H 0.2091 0.9781 0.2810 0.044 Uiso 1 1 calc R U . . .
H8C H 0.1837 0.8882 0.2850 0.044 Uiso 1 1 calc R U . . .
C7 C 0.5728(7) 0.7124(4) 0.1425(4) 0.0314(18) Uani 1 1 d . . . . .
H7A H 0.5250 0.7165 0.1044 0.047 Uiso 1 1 calc R U . . .
H7B H 0.5573 0.6663 0.1796 0.047 Uiso 1 1 calc R U . . .
H7C H 0.6661 0.7012 0.1252 0.047 Uiso 1 1 calc R U . . .
C10 C -0.0949(6) 0.7472(4) 0.3000(3) 0.0217(15) Uani 1 1 d . . . . .
C13 C -0.1306(7) 0.6401(4) 0.2221(4) 0.0288(17) Uani 1 1 d . . . . .
H13 H -0.1442 0.6041 0.1950 0.035 Uiso 1 1 calc R U . . .
C12 C -0.2206(7) 0.6618(5) 0.2784(4) 0.0340(19) Uani 1 1 d . . . . .
H12 H -0.2947 0.6402 0.2907 0.041 Uiso 1 1 calc R U . . .
C11 C -0.2028(7) 0.7151(5) 0.3168(4) 0.0289(17) Uani 1 1 d . . . . .
H11 H -0.2655 0.7303 0.3556 0.035 Uiso 1 1 calc R U . . .
C14 C -0.0211(6) 0.6690(4) 0.2036(3) 0.0222(15) Uani 1 1 d . . . . .
C16 C 0.0798(7) 0.6396(5) 0.1444(4) 0.0317(17) Uani 1 1 d . . . . .
H16A H 0.0430 0.6136 0.1164 0.048 Uiso 1 1 calc R U . . .
H16B H 0.1552 0.5980 0.1628 0.048 Uiso 1 1 calc R U . . .
H16C H 0.1071 0.6880 0.1154 0.048 Uiso 1 1 calc R U . . .
C15 C -0.0770(7) 0.8064(5) 0.3415(4) 0.0323(18) Uani 1 1 d . . . . .
H15A H -0.0700 0.8593 0.3107 0.048 Uiso 1 1 calc R U . . .
H15B H 0.0026 0.7805 0.3629 0.048 Uiso 1 1 calc R U . . .
H15C H -0.1519 0.8182 0.3779 0.048 Uiso 1 1 calc R U . . .
C17 C 0.1774(6) 0.9030(4) 0.0595(3) 0.0192(14) Uani 1 1 d . . . . .
H17 H 0.1083 0.9386 0.0309 0.023 Uiso 1 1 calc R U . . .
C18 C 0.2537(8) 0.8318(5) 0.0205(4) 0.0360(19) Uani 1 1 d . . . . .
H18A H 0.2933 0.8550 -0.0252 0.054 Uiso 1 1 calc R U . . .
H18B H 0.1953 0.8001 0.0146 0.054 Uiso 1 1 calc R U . . .
H18C H 0.3222 0.7939 0.0469 0.054 Uiso 1 1 calc R U . . .
C19 C 0.2593(8) 0.9602(5) 0.0638(4) 0.0359(19) Uani 1 1 d . . . . .
H19A H 0.3351 0.9267 0.0866 0.054 Uiso 1 1 calc R U . . .
H19B H 0.2070 1.0043 0.0908 0.054 Uiso 1 1 calc R U . . .
H19C H 0.2887 0.9864 0.0168 0.054 Uiso 1 1 calc R U . . .
C20 C -0.0346(6) 0.9003(4) 0.1338(4) 0.0275(17) Uani 1 1 d . . . . .
H20 H -0.0689 0.8713 0.1798 0.033 Uiso 1 1 calc R U . . .
C21 C -0.0887(7) 0.8759(5) 0.0786(4) 0.0329(18) Uani 1 1 d . . . . .
H21A H -0.0521 0.8997 0.0323 0.049 Uiso 1 1 calc R U . . .
H21B H -0.1837 0.8980 0.0846 0.049 Uiso 1 1 calc R U . . .
H21C H -0.0653 0.8142 0.0833 0.049 Uiso 1 1 calc R U . . .
C22 C -0.0831(7) 0.9953(4) 0.1351(4) 0.0360(19) Uani 1 1 d . . . . .
H22A H -0.0484 1.0261 0.0915 0.054 Uiso 1 1 calc R U . . .
H22B H -0.0537 1.0079 0.1742 0.054 Uiso 1 1 calc R U . . .
H22C H -0.1784 1.0129 0.1406 0.054 Uiso 1 1 calc R U . . .
C23 C 0.6136(6) 0.4919(4) 0.1624(3) 0.0178(14) Uani 1 1 d . . . . .
C24 C 0.5692(7) 0.5319(4) 0.0982(3) 0.0233(15) Uani 1 1 d . . . . .
C25 C 0.6588(8) 0.5487(4) 0.0417(4) 0.0331(18) Uani 1 1 d . . . . .
H25 H 0.6294 0.5759 -0.0015 0.040 Uiso 1 1 calc R U . . .
C26 C 0.7894(8) 0.5272(5) 0.0459(4) 0.0360(19) Uani 1 1 d . . . . .
H26 H 0.8496 0.5385 0.0059 0.043 Uiso 1 1 calc R U . . .
C27 C 0.8316(8) 0.4895(5) 0.1083(4) 0.0351(19) Uani 1 1 d . . . . .
H27 H 0.9218 0.4755 0.1114 0.042 Uiso 1 1 calc R U . . .
C28 C 0.7455(7) 0.4710(4) 0.1674(3) 0.0237(15) Uani 1 1 d . . . . .
C29 C 0.4268(7) 0.5581(5) 0.0927(4) 0.0329(18) Uani 1 1 d . . . . .
H29A H 0.4148 0.5700 0.0436 0.049 Uiso 1 1 calc R U . . .
H29B H 0.3845 0.6090 0.1136 0.049 Uiso 1 1 calc R U . . .
H29C H 0.3880 0.5124 0.1173 0.049 Uiso 1 1 calc R U . . .
C30 C 0.7940(7) 0.4307(5) 0.2354(4) 0.0360(19) Uani 1 1 d . . . . .
H30A H 0.7672 0.3785 0.2531 0.054 Uiso 1 1 calc R U . . .
H30B H 0.7574 0.4697 0.2689 0.054 Uiso 1 1 calc R U . . .
H30C H 0.8892 0.4175 0.2288 0.054 Uiso 1 1 calc R U . . .
C31 C 0.2877(6) 0.4052(4) 0.3605(3) 0.0149(13) Uani 1 1 d . . . . .
C32 C 0.3539(7) 0.3323(4) 0.4030(3) 0.0214(15) Uani 1 1 d . . . . .
C33 C 0.2862(7) 0.2992(4) 0.4635(4) 0.0284(17) Uani 1 1 d . . . . .
H33 H 0.3294 0.2490 0.4913 0.034 Uiso 1 1 calc R U . . .
C34 C 0.1572(8) 0.3374(5) 0.4843(4) 0.0344(19) Uani 1 1 d . . . . .
H34 H 0.1123 0.3142 0.5263 0.041 Uiso 1 1 calc R U . . .
C35 C 0.0942(7) 0.4095(5) 0.4438(4) 0.0316(18) Uani 1 1 d . . . . .
H35 H 0.0053 0.4358 0.4582 0.038 Uiso 1 1 calc R U . . .
C36 C 0.1573(6) 0.4445(4) 0.3824(3) 0.0204(15) Uani 1 1 d . . . . .
C38 C 0.0874(7) 0.5247(5) 0.3406(4) 0.0346(19) Uani 1 1 d . . . . .
H38A H 0.1160 0.5719 0.3477 0.052 Uiso 1 1 calc R U . . .
H38B H -0.0066 0.5350 0.3556 0.052 Uiso 1 1 calc R U . . .
H38C H 0.1070 0.5197 0.2912 0.052 Uiso 1 1 calc R U . . .
C39 C 0.3625(7) 0.3019(4) 0.2070(4) 0.0319(18) Uani 1 1 d . . . . .
H39 H 0.3949 0.2700 0.1671 0.038 Uiso 1 1 calc R U . . .
C40 C 0.2399(8) 0.3694(5) 0.1883(5) 0.044(2) Uani 1 1 d . . . . .
H40A H 0.2621 0.4084 0.1464 0.067 Uiso 1 1 calc R U . . .
H40B H 0.2012 0.4009 0.2269 0.067 Uiso 1 1 calc R U . . .
H40C H 0.1775 0.3427 0.1794 0.067 Uiso 1 1 calc R U . . .
C41 C 0.3314(9) 0.2383(5) 0.2699(4) 0.046(2) Uani 1 1 d . . . . .
H41A H 0.2694 0.2118 0.2601 0.069 Uiso 1 1 calc R U . . .
H41B H 0.2932 0.2672 0.3100 0.069 Uiso 1 1 calc R U . . .
H41C H 0.4115 0.1948 0.2802 0.069 Uiso 1 1 calc R U . . .
C42 C 0.5949(7) 0.3014(4) 0.1718(4) 0.0259(16) Uani 1 1 d . . . . .
H42 H 0.6577 0.3289 0.1816 0.031 Uiso 1 1 calc R U . . .
C43 C 0.5944(8) 0.3219(5) 0.0939(4) 0.039(2) Uani 1 1 d . . . . .
H43A H 0.5639 0.3832 0.0797 0.058 Uiso 1 1 calc R U . . .
H43B H 0.5362 0.2946 0.0814 0.058 Uiso 1 1 calc R U . . .
H43C H 0.6828 0.3011 0.0702 0.058 Uiso 1 1 calc R U . . .
C44 C 0.6482(8) 0.2068(4) 0.1956(4) 0.0374(19) Uani 1 1 d . . . . .
H44A H 0.5942 0.1764 0.1831 0.056 Uiso 1 1 calc R U . . .
H44B H 0.6468 0.1952 0.2461 0.056 Uiso 1 1 calc R U . . .
H44C H 0.7378 0.1879 0.1728 0.056 Uiso 1 1 calc R U . . .
C45 C 0.3548(6) 0.6753(4) 0.3423(3) 0.0133(13) Uani 1 1 d . . . . .
C46 C 0.4335(5) 0.5961(3) 0.3501(3) 0.0098(12) Uani 1 1 d . . . . .
C47 C 0.3402(6) 0.7422(4) 0.3826(3) 0.0169(14) Uani 1 1 d . . . . .
C48 C 0.2378(7) 0.7615(4) 0.4345(4) 0.0264(16) Uani 1 1 d . . . . .
H48 H 0.1722 0.7324 0.4441 0.032 Uiso 1 1 calc R U . . .
C49 C 0.2294(9) 0.8222(5) 0.4727(4) 0.042(2) Uani 1 1 d . . . . .
H49 H 0.1583 0.8346 0.5086 0.051 Uiso 1 1 calc R U . . .
C50 C 0.3220(10) 0.8651(5) 0.4596(5) 0.050(3) Uani 1 1 d . . . . .
H50 H 0.3162 0.9065 0.4868 0.060 Uiso 1 1 calc R U . . .
C51 C 0.4232(9) 0.8484(4) 0.4074(4) 0.040(2) Uani 1 1 d . . . . .
H51 H 0.4871 0.8789 0.3976 0.048 Uiso 1 1 calc R U . . .
C52 C 0.4327(7) 0.7873(4) 0.3687(4) 0.0242(16) Uani 1 1 d . . . . .
H52 H 0.5032 0.7761 0.3322 0.029 Uiso 1 1 calc R U . . .
C53 C 0.5302(6) 0.5562(4) 0.3985(3) 0.0141(13) Uani 1 1 d . . . . .
C54 C 0.5978(6) 0.4692(4) 0.4067(3) 0.0179(10) Uani 1 1 d . . . . .
H54 H 0.5846 0.4264 0.3828 0.021 Uiso 1 1 calc R U . . .
C55 C 0.6869(6) 0.4529(4) 0.4542(3) 0.0217(15) Uani 1 1 d . . . . .
H55 H 0.7468 0.3967 0.4699 0.026 Uiso 1 1 calc R U . . .
C56 C 0.6750(6) 0.5291(4) 0.4769(3) 0.0179(10) Uani 1 1 d . . . . .
H56 H 0.7254 0.5365 0.5111 0.021 Uiso 1 1 calc R U . . .
C57 C 0.5782(6) 0.5934(4) 0.4428(3) 0.0161(14) Uani 1 1 d . . . . .
H57 H 0.5488 0.6542 0.4486 0.019 Uiso 1 1 calc R U . . .
C58 C 1.2488(8) 0.1866(5) 0.0745(5) 0.042(2) Uani 1 1 d . . . . .
C59 C 1.1998(9) 0.1559(5) 0.1407(4) 0.044(2) Uani 1 1 d . . . . .
H59 H 1.2545 0.1114 0.1685 0.053 Uiso 1 1 calc R U . . .
C60 C 1.0728(11) 0.1889(6) 0.1672(5) 0.063(3) Uani 1 1 d . . . . .
H60 H 1.0388 0.1667 0.2127 0.075 Uiso 1 1 calc R U . . .
C61 C 0.9959(10) 0.2536(7) 0.1276(7) 0.073(3) Uani 1 1 d . . . . .
H61 H 0.9079 0.2768 0.1460 0.088 Uiso 1 1 calc R U . . .
C62 C 1.0425(12) 0.2856(7) 0.0622(6) 0.073(3) Uani 1 1 d . . . . .
H62 H 0.9881 0.3308 0.0349 0.087 Uiso 1 1 calc R U . . .
C63 C 1.1687(11) 0.2518(6) 0.0366(5) 0.063(3) Uani 1 1 d . . . . .
H63 H 1.2019 0.2743 -0.0090 0.075 Uiso 1 1 calc R U . . .
C64 C 1.3882(10) 0.1501(7) 0.0453(7) 0.087(4) Uani 1 1 d . . . . .
H64A H 1.3911 0.1286 0.0028 0.131 Uiso 1 1 calc R U . . .
H64B H 1.4300 0.1038 0.0796 0.131 Uiso 1 1 calc R U . . .
H64C H 1.4343 0.1942 0.0344 0.131 Uiso 1 1 calc R U . . .
C37 C 0.4965(7) 0.2875(4) 0.3852(4) 0.0301(17) Uani 1 1 d . . . . .
H37A H 0.5371 0.3233 0.3473 0.045 Uiso 1 1 calc R U . . .
H37B H 0.5043 0.2340 0.3706 0.045 Uiso 1 1 calc R U . . .
H37C H 0.5403 0.2763 0.4262 0.045 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N2 1.868(5) . ?
Ge1 N1 1.869(5) . ?
Ge1 C45 1.985(6) . ?
Ge1 B1 2.392(7) . ?
Ge1 Ge2 2.4502(9) . ?
C1 C6 1.393(9) . ?
C1 N1 1.400(8) . ?
C1 C2 1.407(9) . ?
N1 B1 1.473(9) . ?
Fe1 C57 2.035(6) . ?
Fe1 C57 2.035(6) 2_666 ?
Fe1 C54 2.037(6) 2_666 ?
Fe1 C54 2.037(6) . ?
Fe1 C53 2.045(6) 2_666 ?
Fe1 C53 2.045(6) . ?
Fe1 C56 2.049(6) . ?
Fe1 C56 2.049(6) 2_666 ?
Fe1 C55 2.052(6) 2_666 ?
Fe1 C55 2.052(6) . ?
B1 N3 1.408(9) . ?
B1 N2 1.465(8) . ?
B2 N6 1.402(9) . ?
B2 N4 1.465(9) . ?
B2 N5 1.469(9) . ?
B2 Ge2 2.380(8) . ?
Ge2 N5 1.862(5) . ?
Ge2 N4 1.865(5) . ?
Ge2 C46 1.973(6) . ?
C2 C3 1.385(10) . ?
C2 C7 1.500(10) . ?
N2 C9 1.409(8) . ?
N4 C23 1.418(8) . ?
C4 C3 1.357(11) . ?
C4 C5 1.386(11) . ?
C4 H4 0.9500 . ?
N3 C20 1.471(8) . ?
N3 C17 1.482(8) . ?
C3 H3 0.9500 . ?
N5 C31 1.414(8) . ?
C5 C6 1.383(10) . ?
C5 H5 0.9500 . ?
N6 C39 1.475(9) . ?
N6 C42 1.480(8) . ?
C6 C8 1.509(10) . ?
C9 C10 1.402(9) . ?
C9 C14 1.410(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C10 C11 1.389(10) . ?
C10 C15 1.498(10) . ?
C13 C12 1.370(11) . ?
C13 C14 1.375(10) . ?
C13 H13 0.9500 . ?
C12 C11 1.371(11) . ?
C12 H12 0.9500 . ?
C11 H11 0.9500 . ?
C14 C16 1.501(10) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 C18 1.508(9) . ?
C17 C19 1.520(10) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.522(10) . ?
C20 C22 1.530(10) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C28 1.390(9) . ?
C23 C24 1.413(9) . ?
C24 C25 1.376(10) . ?
C24 C29 1.497(10) . ?
C25 C26 1.372(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.366(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.394(10) . ?
C27 H27 0.9500 . ?
C28 C30 1.495(10) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.400(9) . ?
C31 C32 1.414(8) . ?
C32 C33 1.383(9) . ?
C32 C37 1.516(9) . ?
C33 C34 1.378(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.374(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(9) . ?
C35 H35 0.9500 . ?
C36 C38 1.497(9) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C41 1.516(10) . ?
C39 C40 1.521(10) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.515(10) . ?
C42 C44 1.525(9) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.347(8) . ?
C45 C47 1.473(9) . ?
C46 C53 1.477(8) . ?
C47 C48 1.374(9) . ?
C47 C52 1.388(9) . ?
C48 C49 1.370(10) . ?
C48 H48 0.9500 . ?
C49 C50 1.363(13) . ?
C49 H49 0.9500 . ?
C50 C51 1.364(12) . ?
C50 H50 0.9500 . ?
C51 C52 1.380(10) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.418(8) . ?
C53 C57 1.433(9) . ?
C54 C55 1.413(9) . ?
C54 H54 1.0000 . ?
C55 C56 1.411(10) . ?
C55 H55 1.0000 . ?
C56 C57 1.422(8) . ?
C56 H56 1.0000 . ?
C57 H57 1.0000 . ?
C58 C63 1.365(13) . ?
C58 C59 1.372(12) . ?
C58 C64 1.504(12) . ?
C59 C60 1.369(13) . ?
C59 H59 0.9500 . ?
C60 C61 1.360(15) . ?
C60 H60 0.9500 . ?
C61 C62 1.357(16) . ?
C61 H61 0.9500 . ?
C62 C63 1.360(15) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?

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 75.7(2) . . ?
N2 Ge1 C45 132.6(2) . . ?
N1 Ge1 C45 114.3(2) . . ?
N2 Ge1 B1 37.8(2) . . ?
N1 Ge1 B1 38.0(2) . . ?
C45 Ge1 B1 135.5(2) . . ?
N2 Ge1 Ge2 135.50(16) . . ?
N1 Ge1 Ge2 132.52(16) . . ?
C45 Ge1 Ge2 73.44(17) . . ?
B1 Ge1 Ge2 149.63(16) . . ?
C6 C1 N1 122.3(6) . . ?
C6 C1 C2 119.5(6) . . ?
N1 C1 C2 118.2(6) . . ?
C1 N1 B1 132.8(5) . . ?
C1 N1 Ge1 123.1(4) . . ?
B1 N1 Ge1 90.6(4) . . ?
C57 Fe1 C57 180.0 . 2_666 ?
C57 Fe1 C54 111.5(3) . 2_666 ?
C57 Fe1 C54 68.5(3) 2_666 2_666 ?
C57 Fe1 C54 68.5(3) . . ?
C57 Fe1 C54 111.5(3) 2_666 . ?
C54 Fe1 C54 180.0 2_666 . ?
C57 Fe1 C53 138.9(2) . 2_666 ?
C57 Fe1 C53 41.1(2) 2_666 2_666 ?
C54 Fe1 C53 40.7(2) 2_666 2_666 ?
C54 Fe1 C53 139.3(2) . 2_666 ?
C57 Fe1 C53 41.1(2) . . ?
C57 Fe1 C53 138.9(2) 2_666 . ?
C54 Fe1 C53 139.3(2) 2_666 . ?
C54 Fe1 C53 40.7(2) . . ?
C53 Fe1 C53 180.0 2_666 . ?
C57 Fe1 C56 40.8(2) . . ?
C57 Fe1 C56 139.2(2) 2_666 . ?
C54 Fe1 C56 111.8(3) 2_666 . ?
C54 Fe1 C56 68.2(3) . . ?
C53 Fe1 C56 111.2(2) 2_666 . ?
C53 Fe1 C56 68.8(2) . . ?
C57 Fe1 C56 139.2(2) . 2_666 ?
C57 Fe1 C56 40.8(2) 2_666 2_666 ?
C54 Fe1 C56 68.2(3) 2_666 2_666 ?
C54 Fe1 C56 111.8(3) . 2_666 ?
C53 Fe1 C56 68.8(2) 2_666 2_666 ?
C53 Fe1 C56 111.2(2) . 2_666 ?
C56 Fe1 C56 180.0 . 2_666 ?
C57 Fe1 C55 111.9(3) . 2_666 ?
C57 Fe1 C55 68.1(3) 2_666 2_666 ?
C54 Fe1 C55 40.4(2) 2_666 2_666 ?
C54 Fe1 C55 139.6(2) . 2_666 ?
C53 Fe1 C55 68.3(2) 2_666 2_666 ?
C53 Fe1 C55 111.7(2) . 2_666 ?
C56 Fe1 C55 139.7(3) . 2_666 ?
C56 Fe1 C55 40.3(3) 2_666 2_666 ?
C57 Fe1 C55 68.1(3) . . ?
C57 Fe1 C55 111.9(3) 2_666 . ?
C54 Fe1 C55 139.6(2) 2_666 . ?
C54 Fe1 C55 40.4(2) . . ?
C53 Fe1 C55 111.7(2) 2_666 . ?
C53 Fe1 C55 68.3(2) . . ?
C56 Fe1 C55 40.3(3) . . ?
C56 Fe1 C55 139.7(3) 2_666 . ?
C55 Fe1 C55 180.0 2_666 . ?
N3 B1 N2 128.2(6) . . ?
N3 B1 N1 129.1(6) . . ?
N2 B1 N1 102.6(5) . . ?
N3 B1 Ge1 173.1(5) . . ?
N2 B1 Ge1 51.3(3) . . ?
N1 B1 Ge1 51.4(3) . . ?
N6 B2 N4 128.2(6) . . ?
N6 B2 N5 129.3(6) . . ?
N4 B2 N5 102.4(5) . . ?
N6 B2 Ge2 170.3(5) . . ?
N4 B2 Ge2 51.6(3) . . ?
N5 B2 Ge2 51.5(3) . . ?
N5 Ge2 N4 75.7(2) . . ?
N5 Ge2 C46 123.5(2) . . ?
N4 Ge2 C46 127.7(2) . . ?
N5 Ge2 B2 38.1(2) . . ?
N4 Ge2 B2 38.0(2) . . ?
C46 Ge2 B2 141.8(2) . . ?
N5 Ge2 Ge1 132.12(15) . . ?
N4 Ge2 Ge1 132.62(15) . . ?
C46 Ge2 Ge1 73.96(16) . . ?
B2 Ge2 Ge1 144.13(17) . . ?
C3 C2 C1 119.0(7) . . ?
C3 C2 C7 120.8(6) . . ?
C1 C2 C7 120.2(6) . . ?
C9 N2 B1 136.3(5) . . ?
C9 N2 Ge1 129.7(4) . . ?
B1 N2 Ge1 90.9(4) . . ?
C23 N4 B2 133.2(5) . . ?
C23 N4 Ge2 130.1(4) . . ?
B2 N4 Ge2 90.4(4) . . ?
C3 C4 C5 119.8(7) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
B1 N3 C20 120.4(5) . . ?
B1 N3 C17 123.9(5) . . ?
C20 N3 C17 115.1(5) . . ?
C4 C3 C2 121.4(7) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C31 N5 B2 134.8(5) . . ?
C31 N5 Ge2 130.0(4) . . ?
B2 N5 Ge2 90.4(4) . . ?
C6 C5 C4 120.6(7) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
B2 N6 C39 125.4(6) . . ?
B2 N6 C42 119.2(6) . . ?
C39 N6 C42 114.6(5) . . ?
C5 C6 C1 119.6(7) . . ?
C5 C6 C8 118.8(7) . . ?
C1 C6 C8 121.6(6) . . ?
C10 C9 N2 118.9(6) . . ?
C10 C9 C14 119.5(6) . . ?
N2 C9 C14 121.6(6) . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C11 C10 C9 118.9(7) . . ?
C11 C10 C15 121.2(6) . . ?
C9 C10 C15 120.0(6) . . ?
C12 C13 C14 121.7(7) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C13 C12 C11 119.4(7) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C11 C10 121.4(7) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C13 C14 C9 119.0(6) . . ?
C13 C14 C16 120.4(7) . . ?
C9 C14 C16 120.4(6) . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C17 C18 111.4(5) . . ?
N3 C17 C19 114.6(6) . . ?
C18 C17 C19 112.2(6) . . ?
N3 C17 H17 106.0 . . ?
C18 C17 H17 106.0 . . ?
C19 C17 H17 106.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 C21 112.8(6) . . ?
N3 C20 C22 111.0(6) . . ?
C21 C20 C22 111.8(6) . . ?
N3 C20 H20 106.9 . . ?
C21 C20 H20 106.9 . . ?
C22 C20 H20 106.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 119.8(6) . . ?
C28 C23 N4 118.9(6) . . ?
C24 C23 N4 121.3(6) . . ?
C25 C24 C23 118.6(7) . . ?
C25 C24 C29 121.0(6) . . ?
C23 C24 C29 120.4(6) . . ?
C26 C25 C24 122.0(7) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C27 C26 C25 119.1(7) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 121.6(7) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C23 C28 C27 118.9(7) . . ?
C23 C28 C30 120.6(6) . . ?
C27 C28 C30 120.6(7) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 N5 119.5(5) . . ?
C36 C31 C32 119.3(6) . . ?
N5 C31 C32 121.1(6) . . ?
C33 C32 C31 119.0(6) . . ?
C33 C32 C37 117.8(6) . . ?
C31 C32 C37 123.2(6) . . ?
C34 C33 C32 121.4(6) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C35 C34 C33 119.3(7) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 121.4(7) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C35 C36 C31 119.4(6) . . ?
C35 C36 C38 120.2(6) . . ?
C31 C36 C38 120.3(6) . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N6 C39 C41 114.2(6) . . ?
N6 C39 C40 112.9(6) . . ?
C41 C39 C40 111.1(7) . . ?
N6 C39 H39 106.0 . . ?
C41 C39 H39 106.0 . . ?
C40 C39 H39 106.0 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N6 C42 C43 113.6(6) . . ?
N6 C42 C44 112.7(6) . . ?
C43 C42 C44 111.1(6) . . ?
N6 C42 H42 106.3 . . ?
C43 C42 H42 106.3 . . ?
C44 C42 H42 106.3 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C47 128.0(6) . . ?
C46 C45 Ge1 106.0(4) . . ?
C47 C45 Ge1 125.5(4) . . ?
C45 C46 C53 128.8(6) . . ?
C45 C46 Ge2 106.0(4) . . ?
C53 C46 Ge2 125.1(4) . . ?
C48 C47 C52 118.3(6) . . ?
C48 C47 C45 122.1(6) . . ?
C52 C47 C45 119.5(6) . . ?
C49 C48 C47 120.6(7) . . ?
C49 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C50 C49 C48 120.7(8) . . ?
C50 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C49 C50 C51 119.8(8) . . ?
C49 C50 H50 120.1 . . ?
C51 C50 H50 120.1 . . ?
C50 C51 C52 120.0(8) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 C47 120.5(7) . . ?
C51 C52 H52 119.8 . . ?
C47 C52 H52 119.8 . . ?
C54 C53 C57 107.0(5) . . ?
C54 C53 C46 123.2(6) . . ?
C57 C53 C46 129.8(5) . . ?
C54 C53 Fe1 69.4(3) . . ?
C57 C53 Fe1 69.1(3) . . ?
C46 C53 Fe1 128.2(4) . . ?
C55 C54 C53 108.6(6) . . ?
C55 C54 Fe1 70.3(4) . . ?
C53 C54 Fe1 70.0(4) . . ?
C55 C54 H54 125.7 . . ?
C53 C54 H54 125.7 . . ?
Fe1 C54 H54 125.7 . . ?
C56 C55 C54 108.4(5) . . ?
C56 C55 Fe1 69.8(4) . . ?
C54 C55 Fe1 69.2(3) . . ?
C56 C55 H55 125.8 . . ?
C54 C55 H55 125.8 . . ?
Fe1 C55 H55 125.8 . . ?
C55 C56 C57 107.7(6) . . ?
C55 C56 Fe1 70.0(4) . . ?
C57 C56 Fe1 69.1(3) . . ?
C55 C56 H56 126.1 . . ?
C57 C56 H56 126.1 . . ?
Fe1 C56 H56 126.1 . . ?
C56 C57 C53 108.2(5) . . ?
C56 C57 Fe1 70.1(3) . . ?
C53 C57 Fe1 69.8(3) . . ?
C56 C57 H57 125.9 . . ?
C53 C57 H57 125.9 . . ?
Fe1 C57 H57 125.9 . . ?
C63 C58 C59 118.3(8) . . ?
C63 C58 C64 121.1(9) . . ?
C59 C58 C64 120.6(9) . . ?
C60 C59 C58 120.6(9) . . ?
C60 C59 H59 119.7 . . ?
C58 C59 H59 119.7 . . ?
C61 C60 C59 119.4(9) . . ?
C61 C60 H60 120.3 . . ?
C59 C60 H60 120.3 . . ?
C62 C61 C60 121.2(10) . . ?
C62 C61 H61 119.4 . . ?
C60 C61 H61 119.4 . . ?
C61 C62 C63 118.8(10) . . ?
C61 C62 H62 120.6 . . ?
C63 C62 H62 120.6 . . ?
C62 C63 C58 121.9(10) . . ?
C62 C63 H63 119.1 . . ?
C58 C63 H63 119.1 . . ?
C58 C64 H64A 109.5 . . ?
C58 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C58 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

# SQUEEZE RESULTS (Version =  20216)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.052 0.000 0.500 566 200 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

_refine_diff_density_max         0.920
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.120
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3b
_database_code_depnum_ccdc_archive 'CCDC 1533466'
_audit_update_record             
;
2017-02-17 deposited with the CCDC.
2017-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H82 B2 Ge2 N6'
_chemical_formula_sum            'C56 H82 B2 Ge2 N6'
_chemical_formula_weight         1006.07

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'
B B 0.0013 0.0007 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   11.1579(7)
_cell_length_b                   19.2531(19)
_cell_length_c                   27.690(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.450(6)
_cell_angle_gamma                90
_cell_volume                     5573.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    67769
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_F_000             2136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    1.119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6567
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   
;
SADABS-2008/1 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            67651
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.570
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12138
_reflns_number_gt                8509
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0196P)²+10.3928P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12138
_refine_ls_number_parameters     625
_refine_ls_number_restraints     597
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.0994
_refine_ls_wR_factor_gt          0.0851
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Ge2 Ge 0.86031(3) 0.21973(2) 0.10482(2) 0.01715(8) Uani 1 1 d . U . . .
Ge1 Ge 0.92300(3) 0.15928(2) 0.18664(2) 0.01688(8) Uani 1 1 d . U . . .
C45 C 0.8616(3) 0.08613(16) 0.13308(12) 0.0206(6) Uani 1 1 d . U . . .
C46 C 0.8505(3) 0.11841(16) 0.08855(12) 0.0199(6) Uani 1 1 d . U . . .
N1 N 1.0881(2) 0.15556(13) 0.23490(9) 0.0187(5) Uani 1 1 d . U . . .
B1 B 1.0403(3) 0.17719(17) 0.27544(13) 0.0185(7) Uani 1 1 d . U . . .
N5 N 0.7089(2) 0.26735(12) 0.07074(9) 0.0186(5) Uani 1 1 d . U . . .
N4 N 0.9130(2) 0.29490(12) 0.07544(10) 0.0197(5) Uani 1 1 d . U . . .
N3 N 1.1088(2) 0.20097(14) 0.32545(10) 0.0242(6) Uani 1 1 d . U . . .
C1 C 1.1932(3) 0.11522(16) 0.23385(11) 0.0196(6) Uani 1 1 d . U . . .
N2 N 0.9006(2) 0.17365(13) 0.24948(9) 0.0196(5) Uani 1 1 d . U . . .
N6 N 0.7368(2) 0.38281(13) 0.02705(10) 0.0230(6) Uani 1 1 d . U . . .
C31 C 0.5918(3) 0.23194(15) 0.04597(12) 0.0207(6) Uani 1 1 d . U . . .
C2 C 1.2563(3) 0.13374(17) 0.19964(12) 0.0243(7) Uani 1 1 d . U . . .
B2 B 0.7807(3) 0.32065(18) 0.05409(13) 0.0192(7) Uani 1 1 d . U . . .
C42 C 0.6170(3) 0.41879(16) 0.02420(13) 0.0265(7) Uani 1 1 d . U . . .
H42 H 0.6213 0.4654 0.0106 0.032 Uiso 1 1 calc . U . . .
C24 C 1.1063(3) 0.29815(17) 0.05466(13) 0.0256(7) Uani 1 1 d . U . . .
C32 C 0.5538(3) 0.21328(16) -0.00582(12) 0.0237(7) Uani 1 1 d . U . . .
C48 C 0.8022(3) 0.06998(17) -0.00459(13) 0.0248(7) Uani 1 1 d . U . . .
C8 C 1.1681(4) 0.03375(19) 0.30152(14) 0.0358(8) Uani 1 1 d . U . . .
H8A H 1.1784 -0.0155 0.3069 0.054 Uiso 1 1 calc R U . . .
H8B H 1.0786 0.0448 0.2872 0.054 Uiso 1 1 calc R U . . .
H8C H 1.2058 0.0574 0.3338 0.054 Uiso 1 1 calc R U . . .
C20 C 1.0467(3) 0.20131(18) 0.36453(12) 0.0276(7) Uani 1 1 d . U . . .
H20 H 0.9654 0.1766 0.3493 0.033 Uiso 1 1 calc . U . . .
C36 C 0.5172(3) 0.21301(17) 0.07574(13) 0.0251(7) Uani 1 1 d . U . . .
C6 C 1.2326(3) 0.05642(17) 0.26498(13) 0.0262(7) Uani 1 1 d . U . . .
C47 C 0.8234(3) 0.09046(16) 0.03822(12) 0.0215(7) Uani 1 1 d . U . . .
C49 C 0.7701(3) 0.04151(18) -0.05726(13) 0.0290(7) Uani 1 1 d . U . . .
C23 C 1.0359(3) 0.32366(15) 0.08405(12) 0.0210(7) Uani 1 1 d . U . . .
C3 C 1.3589(3) 0.09357(19) 0.19854(14) 0.0341(8) Uani 1 1 d . U . . .
H3 H 1.4018 0.1059 0.1764 0.041 Uiso 1 1 calc R U . . .
C50 C 0.8401(3) -0.02733(19) -0.05510(14) 0.0350(8) Uani 1 1 d . U . . .
H50A H 0.9307 -0.0192 -0.0430 0.052 Uiso 1 1 calc R U . . .
H50B H 0.8137 -0.0475 -0.0889 0.052 Uiso 1 1 calc R U . . .
H50C H 0.8201 -0.0585 -0.0320 0.052 Uiso 1 1 calc R U . . .
C7 C 1.2138(3) 0.19541(19) 0.16492(14) 0.0336(8) Uani 1 1 d . U . . .
H7A H 1.2832 0.2114 0.1549 0.050 Uiso 1 1 calc R U . . .
H7B H 1.1880 0.2319 0.1828 0.050 Uiso 1 1 calc R U . . .
H7C H 1.1430 0.1825 0.1348 0.050 Uiso 1 1 calc R U . . .
C28 C 1.0881(3) 0.37405(17) 0.12195(13) 0.0274(7) Uani 1 1 d . U . . .
C39 C 0.8169(3) 0.42060(17) 0.00289(14) 0.0303(8) Uani 1 1 d . U . . .
H39 H 0.8938 0.3924 0.0086 0.036 Uiso 1 1 calc . U . . .
C9 C 0.7974(3) 0.20369(17) 0.26163(12) 0.0242(7) Uani 1 1 d . U . . .
C14 C 0.7686(3) 0.27426(18) 0.25347(13) 0.0283(7) Uani 1 1 d . U . . .
C13 C 0.6663(4) 0.3011(2) 0.26529(16) 0.0441(10) Uani 1 1 d . U . . .
H13 H 0.6454 0.3479 0.2593 0.053 Uiso 1 1 calc R U . . .
C38 C 0.5589(3) 0.2307(2) 0.13163(13) 0.0347(8) Uani 1 1 d . U . . .
H38A H 0.4903 0.2214 0.1441 0.052 Uiso 1 1 calc R U . . .
H38B H 0.5813 0.2790 0.1363 0.052 Uiso 1 1 calc R U . . .
H38C H 0.6318 0.2030 0.1504 0.052 Uiso 1 1 calc R U . . .
C34 C 0.3648(3) 0.15976(19) 0.00071(15) 0.0359(8) Uani 1 1 d . U . . .
H34 H 0.2880 0.1363 -0.0147 0.043 Uiso 1 1 calc R U . . .
C5 C 1.3364(3) 0.01804(18) 0.26246(14) 0.0349(8) Uani 1 1 d . U . . .
H5 H 1.3641 -0.0206 0.2836 0.042 Uiso 1 1 calc R U . . .
C33 C 0.4390(3) 0.17752(17) -0.02780(14) 0.0305(8) Uani 1 1 d . U . . .
H33 H 0.4122 0.1654 -0.0625 0.037 Uiso 1 1 calc R U . . .
C37 C 0.6341(3) 0.22939(18) -0.03806(13) 0.0292(8) Uani 1 1 d . U . . .
H37A H 0.5997 0.2058 -0.0706 0.044 Uiso 1 1 calc R U . . .
H37B H 0.7203 0.2141 -0.0204 0.044 Uiso 1 1 calc R U . . .
H37C H 0.6337 0.2786 -0.0438 0.044 Uiso 1 1 calc R U . . .
C30 C 1.0176(4) 0.3984(2) 0.15622(15) 0.0393(9) Uani 1 1 d . U . . .
H30A H 0.9300 0.4076 0.1357 0.059 Uiso 1 1 calc R U . . .
H30B H 1.0567 0.4401 0.1737 0.059 Uiso 1 1 calc R U . . .
H30C H 1.0210 0.3630 0.1811 0.059 Uiso 1 1 calc R U . . .
C27 C 1.2090(3) 0.39993(19) 0.12845(15) 0.0377(9) Uani 1 1 d . U . . .
H27 H 1.2445 0.4338 0.1533 0.045 Uiso 1 1 calc R U . . .
C10 C 0.7267(3) 0.16137(19) 0.28315(13) 0.0319(8) Uani 1 1 d . U . . .
C15 C 0.7585(4) 0.0865(2) 0.29526(16) 0.0440(10) Uani 1 1 d . U . . .
H15A H 0.7358 0.0605 0.2638 0.066 Uiso 1 1 calc R U . . .
H15B H 0.7115 0.0691 0.3159 0.066 Uiso 1 1 calc R U . . .
H15C H 0.8485 0.0818 0.3139 0.066 Uiso 1 1 calc R U . . .
C53 C 0.8353(3) 0.01148(17) 0.14220(13) 0.0315(8) Uani 1 1 d D U . . .
C22 C 1.1228(4) 0.1618(2) 0.41253(13) 0.0413(9) Uani 1 1 d . U . . .
H22A H 1.1435 0.1166 0.4032 0.062 Uiso 1 1 calc R U . . .
H22B H 1.0731 0.1572 0.4345 0.062 Uiso 1 1 calc R U . . .
H22C H 1.2002 0.1866 0.4305 0.062 Uiso 1 1 calc R U . . .
C16 C 0.8437(3) 0.32096(18) 0.23104(14) 0.0345(8) Uani 1 1 d . U . . .
H16A H 0.9332 0.3108 0.2467 0.052 Uiso 1 1 calc R U . . .
H16B H 0.8286 0.3685 0.2376 0.052 Uiso 1 1 calc R U . . .
H16C H 0.8172 0.3134 0.1945 0.052 Uiso 1 1 calc R U . . .
C51 C 0.8090(4) 0.0928(2) -0.09110(15) 0.0462(10) Uani 1 1 d . U . . .
H51A H 0.7647 0.1359 -0.0925 0.069 Uiso 1 1 calc R U . . .
H51B H 0.7871 0.0741 -0.1252 0.069 Uiso 1 1 calc R U . . .
H51C H 0.8996 0.1006 -0.0768 0.069 Uiso 1 1 calc R U . . .
C26 C 1.2771(3) 0.3766(2) 0.09898(16) 0.0391(9) Uani 1 1 d . U . . .
H26 H 1.3575 0.3949 0.1037 0.047 Uiso 1 1 calc R U . . .
C11 C 0.6257(4) 0.1908(2) 0.29457(16) 0.0462(10) Uani 1 1 d . U . . .
H11 H 0.5777 0.1631 0.3085 0.055 Uiso 1 1 calc R U . . .
C35 C 0.4039(3) 0.17674(18) 0.05211(14) 0.0333(8) Uani 1 1 d . U . . .
H35 H 0.3540 0.1638 0.0714 0.040 Uiso 1 1 calc R U . . .
C41 C 0.7518(4) 0.4276(2) -0.05517(15) 0.0482(11) Uani 1 1 d . U . . .
H41A H 0.7289 0.3824 -0.0702 0.072 Uiso 1 1 calc R U . . .
H41B H 0.8093 0.4494 -0.0695 0.072 Uiso 1 1 calc R U . . .
H41C H 0.6761 0.4554 -0.0625 0.072 Uiso 1 1 calc R U . . .
C44 C 0.4961(3) 0.3858(2) -0.01190(18) 0.0522(12) Uani 1 1 d . U . . .
H44A H 0.5029 0.3799 -0.0453 0.078 Uiso 1 1 calc R U . . .
H44B H 0.4243 0.4151 -0.0148 0.078 Uiso 1 1 calc R U . . .
H44C H 0.4841 0.3413 0.0014 0.078 Uiso 1 1 calc R U . . .
C40 C 0.8619(4) 0.49098(19) 0.02790(17) 0.0426(10) Uani 1 1 d . U . . .
H40A H 0.7892 0.5202 0.0234 0.064 Uiso 1 1 calc R U . . .
H40B H 0.9165 0.5123 0.0120 0.064 Uiso 1 1 calc R U . . .
H40C H 0.9085 0.4847 0.0640 0.064 Uiso 1 1 calc R U . . .
C25 C 1.2262(3) 0.32599(19) 0.06237(15) 0.0346(8) Uani 1 1 d . U . . .
H25 H 1.2730 0.3103 0.0426 0.042 Uiso 1 1 calc R U . . .
C29 C 1.0521(4) 0.24163(19) 0.01602(14) 0.0347(8) Uani 1 1 d . U . . .
H29A H 1.0403 0.2005 0.0334 0.052 Uiso 1 1 calc R U . . .
H29B H 1.1099 0.2319 -0.0019 0.052 Uiso 1 1 calc R U . . .
H29C H 0.9711 0.2562 -0.0082 0.052 Uiso 1 1 calc R U . . .
C17 C 1.2358(3) 0.23525(19) 0.34151(13) 0.0328(8) Uani 1 1 d . U . . .
H17 H 1.2474 0.2583 0.3744 0.039 Uiso 1 1 calc . U . . .
C4 C 1.3984(3) 0.0361(2) 0.22936(15) 0.0397(9) Uani 1 1 d . U . . .
H4 H 1.4666 0.0096 0.2278 0.048 Uiso 1 1 calc R U . . .
C43 C 0.6093(4) 0.4287(2) 0.07716(16) 0.0467(10) Uani 1 1 d . U . . .
H43A H 0.6046 0.3842 0.0920 0.070 Uiso 1 1 calc R U . . .
H43B H 0.5345 0.4553 0.0744 0.070 Uiso 1 1 calc R U . . .
H43C H 0.6841 0.4529 0.0987 0.070 Uiso 1 1 calc R U . . .
C52 C 0.6259(3) 0.0286(2) -0.07922(15) 0.0440(10) Uani 1 1 d . U . . .
H52A H 0.6030 -0.0044 -0.0579 0.066 Uiso 1 1 calc R U . . .
H52B H 0.6029 0.0106 -0.1136 0.066 Uiso 1 1 calc R U . . .
H52C H 0.5814 0.0714 -0.0799 0.066 Uiso 1 1 calc R U . . .
C19 C 1.3479(3) 0.1859(2) 0.35143(16) 0.0452(10) Uani 1 1 d . U . . .
H19A H 1.3412 0.1491 0.3738 0.068 Uiso 1 1 calc R U . . .
H19B H 1.4265 0.2107 0.3675 0.068 Uiso 1 1 calc R U . . .
H19C H 1.3471 0.1666 0.3193 0.068 Uiso 1 1 calc R U . . .
C12 C 0.5960(4) 0.2595(2) 0.28566(18) 0.0552(12) Uani 1 1 d . U . . .
H12 H 0.5280 0.2781 0.2934 0.066 Uiso 1 1 calc R U . . .
C18 C 1.2395(4) 0.2918(2) 0.30414(16) 0.0438(10) Uani 1 1 d . U . . .
H18A H 1.2341 0.2712 0.2719 0.066 Uiso 1 1 calc R U . . .
H18B H 1.3181 0.3172 0.3180 0.066 Uiso 1 1 calc R U . . .
H18C H 1.1686 0.3227 0.2988 0.066 Uiso 1 1 calc R U . . .
C21 C 1.0139(4) 0.27387(19) 0.37746(13) 0.0373(9) Uani 1 1 d . U . . .
H21A H 1.0913 0.2987 0.3954 0.056 Uiso 1 1 calc R U . . .
H21B H 0.9625 0.2708 0.3989 0.056 Uiso 1 1 calc R U . . .
H21C H 0.9671 0.2980 0.3462 0.056 Uiso 1 1 calc R U . . .
C55A C 0.9184(9) -0.0124(4) 0.1942(3) 0.0597(16) Uani 0.519(4) 1 d D U P A 2
H55A H 0.9242 0.0235 0.2190 0.090 Uiso 0.519(4) 1 calc R U P A 2
H55B H 1.0023 -0.0226 0.1938 0.090 Uiso 0.519(4) 1 calc R U P A 2
H55C H 0.8824 -0.0534 0.2033 0.090 Uiso 0.519(4) 1 calc R U P A 2
C54A C 0.8197(12) -0.0384(4) 0.0989(3) 0.073(2) Uani 0.519(4) 1 d D U P A 2
H54A H 0.7653 -0.0183 0.0671 0.109 Uiso 0.519(4) 1 calc R U P A 2
H54B H 0.7820 -0.0807 0.1053 0.109 Uiso 0.519(4) 1 calc R U P A 2
H54C H 0.9019 -0.0484 0.0967 0.109 Uiso 0.519(4) 1 calc R U P A 2
C56 C 0.8007(11) 0.0046(5) 0.1900(4) 0.0675(18) Uani 0.481(4) 1 d D U P A 1
H56A H 0.7844 -0.0432 0.1951 0.101 Uiso 0.481(4) 1 calc R U P A 1
H56B H 0.7255 0.0316 0.1860 0.101 Uiso 0.481(4) 1 calc R U P A 1
H56C H 0.8703 0.0212 0.2193 0.101 Uiso 0.481(4) 1 calc R U P A 1
C55 C 0.9601(8) -0.0268(4) 0.1502(4) 0.0597(16) Uani 0.481(4) 1 d D U P A 1
H55D H 0.9497 -0.0751 0.1564 0.090 Uiso 0.481(4) 1 calc R U P A 1
H55E H 1.0266 -0.0074 0.1793 0.090 Uiso 0.481(4) 1 calc R U P A 1
H55F H 0.9828 -0.0220 0.1200 0.090 Uiso 0.481(4) 1 calc R U P A 1
C56A C 0.7008(8) 0.0143(5) 0.1472(4) 0.0675(18) Uani 0.519(4) 1 d D U P A 2
H56D H 0.6388 0.0291 0.1151 0.101 Uiso 0.519(4) 1 calc R U P A 2
H56E H 0.7022 0.0465 0.1739 0.101 Uiso 0.519(4) 1 calc R U P A 2
H56F H 0.6784 -0.0310 0.1558 0.101 Uiso 0.519(4) 1 calc R U P A 2
C54 C 0.7291(13) -0.0198(5) 0.0985(4) 0.073(2) Uani 0.481(4) 1 d . U P A 1
H54D H 0.7168 -0.0672 0.1064 0.109 Uiso 0.481(4) 1 calc R U P A 1
H54E H 0.7504 -0.0182 0.0678 0.109 Uiso 0.481(4) 1 calc R U P A 1
H54F H 0.6518 0.0060 0.0931 0.109 Uiso 0.481(4) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ge2 N4 1.854(2) . ?
Ge2 N5 1.863(2) . ?
Ge2 C46 1.996(3) . ?
Ge2 B2 2.380(3) . ?
Ge2 Ge1 2.4225(5) . ?
Ge1 N1 1.862(2) . ?
Ge1 N2 1.863(2) . ?
Ge1 C45 1.985(3) . ?
Ge1 B1 2.373(3) . ?
C45 C46 1.347(4) . ?
C45 C53 1.506(4) . ?
C46 C47 1.424(4) . ?
N1 C1 1.416(4) . ?
N1 B1 1.462(4) . ?
B1 N3 1.404(4) . ?
B1 N2 1.472(4) . ?
N5 C31 1.420(4) . ?
N5 B2 1.471(4) . ?
N4 C23 1.420(4) . ?
N4 B2 1.471(4) . ?
N3 C20 1.475(4) . ?
N3 C17 1.483(4) . ?
C1 C6 1.398(4) . ?
C1 C2 1.409(4) . ?
N2 C9 1.430(4) . ?
N6 B2 1.406(4) . ?
N6 C42 1.483(4) . ?
N6 C39 1.481(4) . ?
C31 C32 1.393(4) . ?
C31 C36 1.409(4) . ?
C2 C3 1.391(4) . ?
C2 C7 1.497(5) . ?
C42 C44 1.510(5) . ?
C42 C43 1.511(5) . ?
C42 H42 0.9800 . ?
C24 C25 1.387(5) . ?
C24 C23 1.402(4) . ?
C24 C29 1.498(5) . ?
C32 C33 1.393(4) . ?
C32 C37 1.501(5) . ?
C48 C47 1.192(4) . ?
C48 C49 1.480(4) . ?
C8 C6 1.497(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C20 C22 1.509(5) . ?
C20 C21 1.518(5) . ?
C20 H20 0.9800 . ?
C36 C35 1.391(4) . ?
C36 C38 1.491(5) . ?
C6 C5 1.396(5) . ?
C49 C51 1.525(5) . ?
C49 C52 1.528(5) . ?
C49 C50 1.529(5) . ?
C23 C28 1.398(5) . ?
C3 C4 1.373(5) . ?
C3 H3 0.9300 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C28 C27 1.390(5) . ?
C28 C30 1.504(5) . ?
C39 C41 1.521(5) . ?
C39 C40 1.525(5) . ?
C39 H39 0.9800 . ?
C9 C14 1.396(5) . ?
C9 C10 1.404(4) . ?
C14 C13 1.392(5) . ?
C14 C16 1.503(5) . ?
C13 C12 1.373(6) . ?
C13 H13 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C34 C33 1.372(5) . ?
C34 C35 1.374(5) . ?
C34 H34 0.9300 . ?
C5 C4 1.372(5) . ?
C5 H5 0.9300 . ?
C33 H33 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C27 C26 1.370(5) . ?
C27 H27 0.9300 . ?
C10 C11 1.392(5) . ?
C10 C15 1.494(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C53 C55A 1.487(7) . ?
C53 C54A 1.498(6) . ?
C53 C56 1.508(7) . ?
C53 C54 1.493(11) . ?
C53 C55 1.521(7) . ?
C53 C56A 1.556(7) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C26 C25 1.377(5) . ?
C26 H26 0.9300 . ?
C11 C12 1.365(6) . ?
C11 H11 0.9300 . ?
C35 H35 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C25 H25 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C17 C18 1.512(5) . ?
C17 C19 1.518(5) . ?
C17 H17 0.9800 . ?
C4 H4 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C12 H12 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C55A H55A 0.9600 . ?
C55A H55B 0.9600 . ?
C55A H55C 0.9600 . ?
C54A H54A 0.9600 . ?
C54A H54B 0.9600 . ?
C54A H54C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C55 H55D 0.9600 . ?
C55 H55E 0.9600 . ?
C55 H55F 0.9600 . ?
C56A H56D 0.9600 . ?
C56A H56E 0.9600 . ?
C56A H56F 0.9600 . ?
C54 H54D 0.9600 . ?
C54 H54E 0.9600 . ?
C54 H54F 0.9600 . ?

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
N4 Ge2 N5 76.35(11) . . ?
N4 Ge2 C46 131.65(12) . . ?
N5 Ge2 C46 113.46(11) . . ?
N4 Ge2 B2 38.18(11) . . ?
N5 Ge2 B2 38.18(11) . . ?
C46 Ge2 B2 133.21(12) . . ?
N4 Ge2 Ge1 138.88(8) . . ?
N5 Ge2 Ge1 128.64(8) . . ?
C46 Ge2 Ge1 73.55(9) . . ?
B2 Ge2 Ge1 150.49(8) . . ?
N1 Ge1 N2 75.95(11) . . ?
N1 Ge1 C45 120.37(12) . . ?
N2 Ge1 C45 132.77(12) . . ?
N1 Ge1 B1 38.03(11) . . ?
N2 Ge1 B1 38.36(11) . . ?
C45 Ge1 B1 143.00(12) . . ?
N1 Ge1 Ge2 125.44(8) . . ?
N2 Ge1 Ge2 135.48(8) . . ?
C45 Ge1 Ge2 74.38(9) . . ?
B1 Ge1 Ge2 140.70(8) . . ?
C46 C45 C53 129.2(3) . . ?
C46 C45 Ge1 104.7(2) . . ?
C53 C45 Ge1 126.1(2) . . ?
C45 C46 C47 129.9(3) . . ?
C45 C46 Ge2 105.3(2) . . ?
C47 C46 Ge2 124.5(2) . . ?
C1 N1 B1 134.4(3) . . ?
C1 N1 Ge1 128.73(19) . . ?
B1 N1 Ge1 90.28(18) . . ?
N3 B1 N1 129.1(3) . . ?
N3 B1 N2 128.0(3) . . ?
N1 B1 N2 102.7(2) . . ?
N3 B1 Ge1 169.3(2) . . ?
N1 B1 Ge1 51.69(14) . . ?
N2 B1 Ge1 51.74(14) . . ?
C31 N5 B2 133.9(3) . . ?
C31 N5 Ge2 121.81(19) . . ?
B2 N5 Ge2 90.30(18) . . ?
C23 N4 B2 135.3(3) . . ?
C23 N4 Ge2 131.8(2) . . ?
B2 N4 Ge2 90.68(18) . . ?
B1 N3 C20 119.4(3) . . ?
B1 N3 C17 125.1(3) . . ?
C20 N3 C17 115.0(3) . . ?
C6 C1 C2 119.8(3) . . ?
C6 C1 N1 121.1(3) . . ?
C2 C1 N1 119.1(3) . . ?
C9 N2 B1 132.0(3) . . ?
C9 N2 Ge1 131.4(2) . . ?
B1 N2 Ge1 89.90(18) . . ?
B2 N6 C42 124.5(3) . . ?
B2 N6 C39 120.4(3) . . ?
C42 N6 C39 114.9(2) . . ?
C32 C31 C36 120.5(3) . . ?
C32 C31 N5 121.2(3) . . ?
C36 C31 N5 118.3(3) . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 C7 120.3(3) . . ?
C1 C2 C7 120.8(3) . . ?
N6 B2 N4 127.9(3) . . ?
N6 B2 N5 129.4(3) . . ?
N4 B2 N5 102.6(2) . . ?
N6 B2 Ge2 176.3(3) . . ?
N4 B2 Ge2 51.14(14) . . ?
N5 B2 Ge2 51.52(14) . . ?
N6 C42 C44 114.8(3) . . ?
N6 C42 C43 111.3(3) . . ?
C44 C42 C43 110.8(3) . . ?
N6 C42 H42 106.5 . . ?
C44 C42 H42 106.5 . . ?
C43 C42 H42 106.5 . . ?
C25 C24 C23 118.7(3) . . ?
C25 C24 C29 121.2(3) . . ?
C23 C24 C29 120.0(3) . . ?
C33 C32 C31 118.6(3) . . ?
C33 C32 C37 119.4(3) . . ?
C31 C32 C37 122.0(3) . . ?
C47 C48 C49 176.4(3) . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C20 C22 112.3(3) . . ?
N3 C20 C21 113.0(3) . . ?
C22 C20 C21 111.3(3) . . ?
N3 C20 H20 106.6 . . ?
C22 C20 H20 106.6 . . ?
C21 C20 H20 106.6 . . ?
C35 C36 C31 118.7(3) . . ?
C35 C36 C38 120.4(3) . . ?
C31 C36 C38 121.0(3) . . ?
C5 C6 C1 119.1(3) . . ?
C5 C6 C8 118.9(3) . . ?
C1 C6 C8 122.1(3) . . ?
C48 C47 C46 176.9(3) . . ?
C48 C49 C51 110.0(3) . . ?
C48 C49 C52 108.2(3) . . ?
C51 C49 C52 110.3(3) . . ?
C48 C49 C50 109.7(3) . . ?
C51 C49 C50 109.5(3) . . ?
C52 C49 C50 109.1(3) . . ?
C28 C23 C24 120.5(3) . . ?
C28 C23 N4 121.4(3) . . ?
C24 C23 N4 118.0(3) . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C27 C28 C23 118.5(3) . . ?
C27 C28 C30 120.3(3) . . ?
C23 C28 C30 121.2(3) . . ?
N6 C39 C41 112.4(3) . . ?
N6 C39 C40 112.7(3) . . ?
C41 C39 C40 111.2(3) . . ?
N6 C39 H39 106.7 . . ?
C41 C39 H39 106.7 . . ?
C40 C39 H39 106.7 . . ?
C14 C9 C10 120.1(3) . . ?
C14 C9 N2 120.9(3) . . ?
C10 C9 N2 118.9(3) . . ?
C13 C14 C9 119.0(3) . . ?
C13 C14 C16 119.8(3) . . ?
C9 C14 C16 121.3(3) . . ?
C12 C13 C14 120.9(4) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C34 C35 119.9(3) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C4 C5 C6 121.3(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C34 C33 C32 121.3(3) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C27 C28 121.4(4) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C11 C10 C9 118.7(3) . . ?
C11 C10 C15 119.3(3) . . ?
C9 C10 C15 122.0(3) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C55A C53 C54A 115.8(6) . . ?
C55A C53 C45 111.4(4) . . ?
C54A C53 C45 117.0(4) . . ?
C45 C53 C56 110.8(5) . . ?
C45 C53 C54 113.2(5) . . ?
C56 C53 C54 107.6(7) . . ?
C45 C53 C55 105.3(4) . . ?
C56 C53 C55 109.4(6) . . ?
C54 C53 C55 110.5(7) . . ?
C55A C53 C56A 102.6(6) . . ?
C54A C53 C56A 104.3(6) . . ?
C45 C53 C56A 103.4(4) . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C27 C26 C25 119.9(3) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C12 C11 C10 121.2(4) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C34 C35 C36 121.0(3) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C26 C25 C24 120.9(3) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C17 C18 111.5(3) . . ?
N3 C17 C19 114.6(3) . . ?
C18 C17 C19 110.9(3) . . ?
N3 C17 H17 106.4 . . ?
C18 C17 H17 106.4 . . ?
C19 C17 H17 106.4 . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C11 C12 C13 120.2(4) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C53 C55A H55A 109.5 . . ?
C53 C55A H55B 109.5 . . ?
H55A C55A H55B 109.5 . . ?
C53 C55A H55C 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
C53 C54A H54A 109.5 . . ?
C53 C54A H54B 109.5 . . ?
H54A C54A H54B 109.5 . . ?
C53 C54A H54C 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C53 C55 H55D 109.5 . . ?
C53 C55 H55E 109.5 . . ?
H55D C55 H55E 109.5 . . ?
C53 C55 H55F 109.5 . . ?
H55D C55 H55F 109.5 . . ?
H55E C55 H55F 109.5 . . ?
C53 C56A H56D 109.5 . . ?
C53 C56A H56E 109.5 . . ?
H56D C56A H56E 109.5 . . ?
C53 C56A H56F 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
C53 C54 H54D 109.5 . . ?
C53 C54 H54E 109.5 . . ?
H54D C54 H54E 109.5 . . ?
C53 C54 H54F 109.5 . . ?
H54D C54 H54F 109.5 . . ?
H54E C54 H54F 109.5 . . ?

_refine_diff_density_max         0.877
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.085
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2c
_database_code_depnum_ccdc_archive 'CCDC 1533467'
_audit_update_record             
;
2017-02-17 deposited with the CCDC.
2017-08-24 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_CELLZ01_2c                  
;
PROBLEM: Difference between formula and atom_site contents detected.
         ALERT: Large difference may be due to ... 
RESPONSE: The program PLATON/SQUEZZE was used.
;
_vrf_CHEMW03_2c                  
;
PROBLEM: WARNING: The ratio of given/expected molecular weight ... 
RESPONSE: The program PLATON/SQUEZZE was used.
;
_vrf_FORMU01_2c                  
;
PROBLEM: There is a discrepancy between the atom counts in ... 
RESPONSE: The program PLATON/SQUEZZE was used.
;
_vrf_PLAT220_2c                  
;
PROBLEM: Non-Solvent Resd 1 C Ueq(max)/Ueq(min) Range ... 
RESPONSE: The structure contains minor disorder.
;
_vrf_PLAT241_2c                  
;
PROBLEM: High 'MainMol' Ueq as Compared to Neighbors of ... 
RESPONSE: The structure contains minor disorder.
;
_vrf_PLAT341_2c                  
;
PROBLEM:  Low Bond Precision on  C-C Bonds ... 
RESPONSE: The structure contains minor disorder.
;
_vrf_PLAT990_2c                  
;
PROBLEM: Deprecated RES file style based SQUEEZE job ... 
RESPONSE: The program PLATON/SQUEZZE was used.
;
_vrf_RINTA01_2c                  
;
PROBLEM: The value of Rint is greater than 0.12 ... 
RESPONSE: Bad quality of crystals.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H78 B2 Fe Ge2 N6, C6 H14'
_chemical_formula_sum            'C68 H92 B2 Fe Ge2 N6'
_chemical_formula_weight         1216.12

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'
B B 0.0013 0.0007 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7590(8)
_cell_length_b                   14.9720(14)
_cell_length_c                   21.213(2)
_cell_angle_alpha                75.454(9)
_cell_angle_beta                 78.047(8)
_cell_angle_gamma                85.108(7)
_cell_volume                     3233.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    54798
_cell_measurement_theta_min      1
_cell_measurement_theta_max      26.5

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_F_000             1284
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    1.189
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.153
-1 0 0 0.102
0 0 1 0.055
0 0 -1 0.080
-1 1 0 0.084
0 -6 0 0.089
0 1 0 0.163


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            54709
_diffrn_reflns_av_unetI/netI     0.0945
_diffrn_reflns_av_R_equivalents  0.1573
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.918
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             13191
_reflns_number_gt                9144
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0306P)²+12.9493P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13191
_refine_ls_number_parameters     658
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0677
_refine_ls_wR_factor_ref         0.1741
_refine_ls_wR_factor_gt          0.1423
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.40567(5) 0.23781(4) 0.74291(2) 0.02173(14) Uani 1 1 d . . . . .
Ge2 Ge 0.42881(5) 0.34893(4) 0.80652(2) 0.02136(13) Uani 1 1 d . . . . .
Fe1 Fe 0.23578(9) -0.01192(6) 0.90263(4) 0.0374(2) Uani 1 1 d . . . . .
N1 N 0.5240(4) 0.1613(3) 0.7025(2) 0.0270(9) Uani 1 1 d . . . . .
C1 C 0.2951(4) 0.1950(3) 0.8319(2) 0.0225(10) Uani 1 1 d . . . . .
N4 N 0.5630(4) 0.4110(3) 0.8175(2) 0.0248(9) Uani 1 1 d . . . . .
N2 N 0.3661(4) 0.2536(3) 0.6592(2) 0.0264(9) Uani 1 1 d . . . . .
N5 N 0.3659(4) 0.4694(3) 0.80095(19) 0.0246(9) Uani 1 1 d . . . . .
N3 N 0.5403(4) 0.1911(3) 0.5746(2) 0.0298(10) Uani 1 1 d . . . . .
C33 C 0.2401(5) 0.4950(4) 0.8293(3) 0.0276(11) Uani 1 1 d . . . . .
C43 C 0.7467(7) 0.6448(5) 0.7704(4) 0.064(2) Uani 1 1 d . . . . .
H43A H 0.7814 0.6013 0.7444 0.077 Uiso 1 1 d R U . . .
H43B H 0.8130 0.6642 0.7876 0.077 Uiso 1 1 d R U . . .
H43C H 0.7104 0.6975 0.7431 0.077 Uiso 1 1 d R U . . .
C25 C 0.6932(5) 0.3839(4) 0.8150(3) 0.0291(12) Uani 1 1 d . . . . .
B1 B 0.4813(6) 0.1988(4) 0.6398(3) 0.0248(12) Uani 1 1 d . . . . .
N6 N 0.5265(4) 0.5869(3) 0.8046(2) 0.0310(10) Uani 1 1 d . . . . .
C52 C 0.4127(8) -0.0234(6) 0.9246(4) 0.069(2) Uani 1 1 d . . . . .
H52 H 0.4727 0.0222 0.9101 0.083 Uiso 1 1 d R U . . .
C2 C 0.3191(5) 0.2508(4) 0.8685(2) 0.0260(11) Uani 1 1 d . . . . .
C11 C 0.2952(5) 0.3241(4) 0.6229(2) 0.0287(11) Uani 1 1 d . . . . .
C62 C 0.3256(5) 0.1941(4) 0.9881(2) 0.0299(12) Uani 1 1 d . . . . .
H62 H 0.4071 0.1697 0.9762 0.036 Uiso 1 1 d R U . . .
C57 C 0.2629(5) 0.2438(4) 0.9395(2) 0.0252(11) Uani 1 1 d . . . . .
C4 C 0.6812(5) 0.0792(4) 0.7651(3) 0.0345(13) Uani 1 1 d . . . . .
C34 C 0.2118(5) 0.5060(4) 0.8949(3) 0.0339(13) Uani 1 1 d . . . . .
C51 C 0.2040(6) 0.0554(4) 0.8115(3) 0.0368(14) Uani 1 1 d . . . . .
H51 H 0.2578 0.0547 0.7712 0.044 Uiso 1 1 d R U . . .
C14 C 0.1496(6) 0.4595(5) 0.5512(3) 0.0495(17) Uani 1 1 d . . . . .
H14 H 0.1018 0.5046 0.5267 0.059 Uiso 1 1 d R U . . .
C48 C 0.1081(5) 0.0952(4) 0.9084(3) 0.0359(13) Uani 1 1 d . . . . .
H48 H 0.0884 0.1248 0.9431 0.043 Uiso 1 1 d R U . . .
C3 C 0.5894(5) 0.0783(3) 0.7263(2) 0.0255(11) Uani 1 1 d . . . . .
C47 C 0.2074(5) 0.1190(4) 0.8504(2) 0.0280(11) Uani 1 1 d . . . . .
C58 C 0.1439(5) 0.2835(4) 0.9574(3) 0.0336(12) Uani 1 1 d . . . . .
H58 H 0.1022 0.3196 0.9251 0.040 Uiso 1 1 d R U . . .
C16 C 0.1735(6) 0.3042(4) 0.6160(3) 0.0360(13) Uani 1 1 d . . . . .
C17 C 0.4675(5) 0.4373(4) 0.6046(3) 0.0373(13) Uani 1 1 d . . . . .
H17A H 0.4956 0.4927 0.5722 0.045 Uiso 1 1 d R U . . .
H17B H 0.5285 0.3878 0.5992 0.045 Uiso 1 1 d R U . . .
H17C H 0.4591 0.4470 0.6484 0.045 Uiso 1 1 d R U . . .
C5 C 0.7516(6) -0.0008(5) 0.7849(3) 0.0442(15) Uani 1 1 d . . . . .
H5 H 0.8126 -0.0006 0.8102 0.053 Uiso 1 1 d R U . . .
C19 C 0.6798(6) 0.1795(4) 0.5513(3) 0.0391(14) Uani 1 1 d . . . . .
H19 H 0.6948 0.2049 0.5032 0.047 Uiso 1 1 d R U . . .
C12 C 0.3408(5) 0.4129(4) 0.5950(2) 0.0307(12) Uani 1 1 d . . . . .
C59 C 0.0872(6) 0.2684(4) 1.0245(3) 0.0400(14) Uani 1 1 d . . . . .
H59 H 0.0072 0.2948 1.0368 0.048 Uiso 1 1 d R U . . .
C8 C 0.5655(5) -0.0049(4) 0.7129(3) 0.0331(13) Uani 1 1 d . . . . .
C61 C 0.2689(6) 0.1798(4) 1.0549(3) 0.0391(14) Uani 1 1 d . . . . .
H61 H 0.3128 0.1468 1.0873 0.047 Uiso 1 1 d R U . . .
C38 C 0.1465(5) 0.5053(4) 0.7918(3) 0.0341(13) Uani 1 1 d . . . . .
B2 B 0.4885(6) 0.4975(4) 0.8084(3) 0.0250(12) Uani 1 1 d . . . . .
C22 C 0.4642(6) 0.2127(4) 0.5222(3) 0.0371(13) Uani 1 1 d . . . . .
H22 H 0.3753 0.2178 0.5444 0.044 Uiso 1 1 d R U . . .
C39 C 0.3078(6) 0.4858(5) 0.9396(3) 0.0439(15) Uani 1 1 d . . . . .
H39A H 0.3715 0.5315 0.9237 0.053 Uiso 1 1 d R U . . .
H39B H 0.3470 0.4258 0.9395 0.053 Uiso 1 1 d R U . . .
H39C H 0.2664 0.4874 0.9840 0.053 Uiso 1 1 d R U . . .
C40 C 0.1772(5) 0.4904(5) 0.7231(3) 0.0399(14) Uani 1 1 d . . . . .
H40A H 0.2417 0.5317 0.6962 0.048 Uiso 1 1 d R U . . .
H40B H 0.1020 0.5019 0.7042 0.048 Uiso 1 1 d R U . . .
H40C H 0.2073 0.4277 0.7250 0.048 Uiso 1 1 d R U . . .
C30 C 0.7780(5) 0.3912(4) 0.7543(3) 0.0363(13) Uani 1 1 d . . . . .
C13 C 0.2675(6) 0.4791(4) 0.5589(3) 0.0400(14) Uani 1 1 d . . . . .
H13 H 0.2990 0.5377 0.5394 0.048 Uiso 1 1 d R U . . .
C44 C 0.4654(6) 0.6738(4) 0.7731(3) 0.0347(13) Uani 1 1 d . . . . .
H44 H 0.5245 0.7225 0.7682 0.042 Uiso 1 1 d R U . . .
C35 C 0.0902(7) 0.5348(5) 0.9182(3) 0.0507(17) Uani 1 1 d . . . . .
H35 H 0.0711 0.5465 0.9603 0.061 Uiso 1 1 d R U . . .
C7 C 0.6399(6) -0.0821(4) 0.7326(3) 0.0414(15) Uani 1 1 d . . . . .
H7 H 0.6266 -0.1363 0.7215 0.050 Uiso 1 1 d R U . . .
C20 C 0.7572(6) 0.2361(5) 0.5779(3) 0.0517(17) Uani 1 1 d . . . . .
H20A H 0.7313 0.3000 0.5655 0.062 Uiso 1 1 d R U . . .
H20B H 0.8459 0.2285 0.5598 0.062 Uiso 1 1 d R U . . .
H20C H 0.7433 0.2158 0.6254 0.062 Uiso 1 1 d R U . . .
C15 C 0.1034(6) 0.3721(5) 0.5796(3) 0.0480(16) Uani 1 1 d . . . . .
H15 H 0.0236 0.3588 0.5746 0.058 Uiso 1 1 d R U . . .
C37 C 0.0244(6) 0.5310(5) 0.8191(4) 0.0548(18) Uani 1 1 d . . . . .
H37 H -0.0398 0.5376 0.7947 0.066 Uiso 1 1 d R U . . .
C31 C 0.6454(6) 0.3448(4) 0.9402(3) 0.0428(15) Uani 1 1 d . . . . .
H31A H 0.5823 0.2999 0.9469 0.051 Uiso 1 1 d R U . . .
H31B H 0.6045 0.4046 0.9393 0.051 Uiso 1 1 d R U . . .
H31C H 0.6919 0.3283 0.9757 0.051 Uiso 1 1 d R U . . .
C49 C 0.0477(6) 0.0184(5) 0.9035(3) 0.0478(17) Uani 1 1 d . . . . .
H49 H -0.0203 -0.0109 0.9340 0.057 Uiso 1 1 d R U . . .
C9 C 0.7017(6) 0.1656(5) 0.7852(3) 0.0466(16) Uani 1 1 d . . . . .
H9A H 0.7773 0.1579 0.8037 0.056 Uiso 1 1 d R U . . .
H9B H 0.6300 0.1775 0.8178 0.056 Uiso 1 1 d R U . . .
H9C H 0.7105 0.2165 0.7469 0.056 Uiso 1 1 d R U . . .
C29 C 0.9030(6) 0.3578(5) 0.7555(4) 0.0488(17) Uani 1 1 d . . . . .
H29 H 0.9601 0.3621 0.7155 0.059 Uiso 1 1 d R U . . .
C6 C 0.7323(7) -0.0814(4) 0.7681(3) 0.0474(16) Uani 1 1 d . . . . .
H6 H 0.7821 -0.1344 0.7805 0.057 Uiso 1 1 d R U . . .
C60 C 0.1488(6) 0.2154(5) 1.0726(3) 0.0450(16) Uani 1 1 d . . . . .
H60 H 0.1088 0.2030 1.1170 0.054 Uiso 1 1 d R U . . .
C42 C 0.6140(8) 0.6530(5) 0.8819(4) 0.063(2) Uani 1 1 d . . . . .
H42A H 0.5808 0.7137 0.8643 0.076 Uiso 1 1 d R U . . .
H42B H 0.6902 0.6580 0.8975 0.076 Uiso 1 1 d R U . . .
H42C H 0.5520 0.6209 0.9180 0.076 Uiso 1 1 d R U . . .
C41 C 0.6432(6) 0.5997(4) 0.8270(3) 0.0431(15) Uani 1 1 d . . . . .
H41 H 0.6763 0.5382 0.8466 0.052 Uiso 1 1 d R U . . .
C45 C 0.4525(7) 0.6746(5) 0.7034(3) 0.0487(16) Uani 1 1 d . . . . .
H45A H 0.5334 0.6585 0.6791 0.058 Uiso 1 1 d R U . . .
H45B H 0.4247 0.7350 0.6817 0.058 Uiso 1 1 d R U . . .
H45C H 0.3915 0.6304 0.7051 0.058 Uiso 1 1 d R U . . .
C23 C 0.4712(7) 0.1355(5) 0.4862(3) 0.0526(18) Uani 1 1 d . . . . .
H23A H 0.5569 0.1283 0.4633 0.063 Uiso 1 1 d R U . . .
H23B H 0.4156 0.1513 0.4547 0.063 Uiso 1 1 d R U . . .
H23C H 0.4457 0.0787 0.5176 0.063 Uiso 1 1 d R U . . .
C26 C 0.7353(5) 0.3479(4) 0.8751(3) 0.0347(13) Uani 1 1 d . . . . .
C46 C 0.3411(7) 0.7029(5) 0.8123(3) 0.0544(18) Uani 1 1 d . . . . .
H46A H 0.2734 0.6686 0.8077 0.065 Uiso 1 1 d R U . . .
H46B H 0.3242 0.7677 0.7958 0.065 Uiso 1 1 d R U . . .
H46C H 0.3469 0.6908 0.8582 0.065 Uiso 1 1 d R U . . .
C55 C 0.2929(9) -0.1462(5) 0.9294(3) 0.068(2) Uani 1 1 d . . . . .
H55 H 0.2601 -0.1950 0.9190 0.082 Uiso 1 1 d R U . . .
C28 C 0.9430(6) 0.3187(5) 0.8139(4) 0.0523(18) Uani 1 1 d . . . . .
H28 H 1.0258 0.2949 0.8133 0.063 Uiso 1 1 d R U . . .
C54 C 0.2504(8) -0.1115(5) 0.9863(3) 0.059(2) Uani 1 1 d . . . . .
H54 H 0.1839 -0.1346 1.0209 0.071 Uiso 1 1 d R U . . .
C24 C 0.4940(7) 0.3058(4) 0.4728(3) 0.0478(16) Uani 1 1 d . . . . .
H24A H 0.4916 0.3527 0.4967 0.057 Uiso 1 1 d R U . . .
H24B H 0.4324 0.3213 0.4445 0.057 Uiso 1 1 d R U . . .
H24C H 0.5773 0.3018 0.4463 0.057 Uiso 1 1 d R U . . .
C10 C 0.4611(6) -0.0133(4) 0.6770(3) 0.0436(15) Uani 1 1 d . . . . .
H10A H 0.4980 -0.0148 0.6320 0.052 Uiso 1 1 d R U . . .
H10B H 0.4027 0.0388 0.6773 0.052 Uiso 1 1 d R U . . .
H10C H 0.4166 -0.0691 0.6986 0.052 Uiso 1 1 d R U . . .
C27 C 0.8600(6) 0.3153(5) 0.8735(3) 0.0493(17) Uani 1 1 d . . . . .
H27 H 0.8882 0.2901 0.9131 0.059 Uiso 1 1 d R U . . .
C32 C 0.7343(6) 0.4310(5) 0.6898(3) 0.0438(15) Uani 1 1 d . . . . .
H32A H 0.6912 0.3850 0.6788 0.053 Uiso 1 1 d R U . . .
H32B H 0.8068 0.4504 0.6554 0.053 Uiso 1 1 d R U . . .
H32C H 0.6774 0.4831 0.6938 0.053 Uiso 1 1 d R U . . .
C18 C 0.1230(6) 0.2092(5) 0.6464(3) 0.0512(17) Uani 1 1 d . . . . .
H18A H 0.0399 0.2070 0.6371 0.061 Uiso 1 1 d R U . . .
H18B H 0.1181 0.1949 0.6935 0.061 Uiso 1 1 d R U . . .
H18C H 0.1790 0.1648 0.6279 0.061 Uiso 1 1 d R U . . .
C50 C 0.1055(7) -0.0067(5) 0.8437(3) 0.0508(18) Uani 1 1 d . . . . .
H50 H 0.0838 -0.0552 0.8284 0.061 Uiso 1 1 d R U . . .
C36 C -0.0034(6) 0.5477(6) 0.8817(4) 0.063(2) Uani 1 1 d . . . . .
H36 H -0.0851 0.5668 0.8991 0.075 Uiso 1 1 d R U . . .
C21 C 0.7292(7) 0.0795(5) 0.5613(3) 0.0573(19) Uani 1 1 d . . . . .
H21A H 0.7276 0.0534 0.6076 0.069 Uiso 1 1 d R U . . .
H21B H 0.8148 0.0770 0.5370 0.069 Uiso 1 1 d R U . . .
H21C H 0.6761 0.0449 0.5455 0.069 Uiso 1 1 d R U . . .
C53 C 0.3221(8) -0.0377(5) 0.9827(3) 0.060(2) Uani 1 1 d . . . . .
H53 H 0.3119 -0.0030 1.0143 0.072 Uiso 1 1 d R U . . .
C56 C 0.3956(9) -0.0923(6) 0.8909(4) 0.078(3) Uani 1 1 d . . . . .
H56 H 0.4446 -0.0997 0.8508 0.093 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.860(4) . ?
Ge1 N2 1.865(4) . ?
Ge1 C1 1.995(4) . ?
Ge1 B1 2.369(6) . ?
Ge1 Ge2 2.4470(7) . ?
Ge2 N5 1.856(4) . ?
Ge2 N4 1.866(4) . ?
Ge2 C2 1.991(5) . ?
Ge2 B2 2.379(6) . ?
Fe1 C56 2.022(8) . ?
Fe1 C55 2.025(7) . ?
Fe1 C47 2.027(5) . ?
Fe1 C51 2.027(6) . ?
Fe1 C48 2.032(6) . ?
Fe1 C49 2.033(7) . ?
Fe1 C52 2.035(8) . ?
Fe1 C54 2.037(7) . ?
Fe1 C53 2.040(8) . ?
Fe1 C50 2.048(7) . ?
N1 C3 1.407(7) . ?
N1 B1 1.459(7) . ?
C1 C2 1.345(7) . ?
C1 C47 1.465(7) . ?
N4 C25 1.418(7) . ?
N4 B2 1.456(7) . ?
N2 C11 1.408(7) . ?
N2 B1 1.471(7) . ?
N5 C33 1.424(6) . ?
N5 B2 1.469(7) . ?
N3 B1 1.425(7) . ?
N3 C22 1.471(7) . ?
N3 C19 1.489(7) . ?
C33 C38 1.384(8) . ?
C33 C34 1.410(7) . ?
C43 C41 1.518(10) . ?
C43 H43A 0.9601 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C25 C30 1.400(8) . ?
C25 C26 1.405(8) . ?
N6 B2 1.411(7) . ?
N6 C41 1.474(7) . ?
N6 C44 1.474(7) . ?
C52 C53 1.387(10) . ?
C52 C56 1.436(13) . ?
C52 H52 0.9299 . ?
C2 C57 1.484(7) . ?
C11 C12 1.399(7) . ?
C11 C16 1.412(8) . ?
C62 C57 1.375(7) . ?
C62 C61 1.391(7) . ?
C62 H62 0.9299 . ?
C57 C58 1.385(8) . ?
C4 C5 1.382(8) . ?
C4 C3 1.412(8) . ?
C4 C9 1.507(8) . ?
C34 C35 1.373(8) . ?
C34 C39 1.506(8) . ?
C51 C50 1.415(8) . ?
C51 C47 1.415(8) . ?
C51 H51 0.9300 . ?
C14 C13 1.377(9) . ?
C14 C15 1.383(9) . ?
C14 H14 0.9301 . ?
C48 C49 1.404(8) . ?
C48 C47 1.443(7) . ?
C48 H48 0.9299 . ?
C3 C8 1.400(7) . ?
C58 C59 1.396(8) . ?
C58 H58 0.9301 . ?
C16 C15 1.383(9) . ?
C16 C18 1.504(8) . ?
C17 C12 1.507(8) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C5 C6 1.384(9) . ?
C5 H5 0.9300 . ?
C19 C20 1.512(9) . ?
C19 C21 1.524(9) . ?
C19 H19 0.9800 . ?
C12 C13 1.387(8) . ?
C59 C60 1.376(9) . ?
C59 H59 0.9301 . ?
C8 C7 1.375(8) . ?
C8 C10 1.512(9) . ?
C61 C60 1.370(9) . ?
C61 H61 0.9300 . ?
C38 C37 1.386(8) . ?
C38 C40 1.493(8) . ?
C22 C23 1.527(8) . ?
C22 C24 1.532(8) . ?
C22 H22 0.9800 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9599 . ?
C39 H39C 0.9601 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9599 . ?
C40 H40C 0.9601 . ?
C30 C29 1.397(9) . ?
C30 C32 1.503(8) . ?
C13 H13 0.9299 . ?
C44 C45 1.510(8) . ?
C44 C46 1.514(9) . ?
C44 H44 0.9801 . ?
C35 C36 1.366(10) . ?
C35 H35 0.9300 . ?
C7 C6 1.369(9) . ?
C7 H7 0.9299 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9599 . ?
C15 H15 0.9300 . ?
C37 C36 1.380(10) . ?
C37 H37 0.9301 . ?
C31 C26 1.506(8) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C49 C50 1.418(9) . ?
C49 H49 0.9300 . ?
C9 H9A 0.9601 . ?
C9 H9B 0.9601 . ?
C9 H9C 0.9600 . ?
C29 C28 1.369(10) . ?
C29 H29 0.9300 . ?
C6 H6 0.9299 . ?
C60 H60 0.9300 . ?
C42 C41 1.537(9) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C41 H41 0.9800 . ?
C45 H45A 0.9599 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9599 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9601 . ?
C26 C27 1.385(8) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C55 C54 1.409(10) . ?
C55 C56 1.409(11) . ?
C55 H55 0.9299 . ?
C28 C27 1.381(10) . ?
C28 H28 0.9300 . ?
C54 C53 1.379(10) . ?
C54 H54 0.9299 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9599 . ?
C24 H24C 0.9600 . ?
C10 H10A 0.9599 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9599 . ?
C27 H27 0.9299 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9599 . ?
C32 H32C 0.9600 . ?
C18 H18A 0.9601 . ?
C18 H18B 0.9598 . ?
C18 H18C 0.9600 . ?
C50 H50 0.9300 . ?
C36 H36 0.9300 . ?
C21 H21A 0.9602 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C53 H53 0.9300 . ?
C56 H56 0.9300 . ?

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 75.93(19) . . ?
N1 Ge1 C1 123.51(19) . . ?
N2 Ge1 C1 128.78(19) . . ?
N1 Ge1 B1 38.0(2) . . ?
N2 Ge1 B1 38.4(2) . . ?
C1 Ge1 B1 143.05(19) . . ?
N1 Ge1 Ge2 131.62(13) . . ?
N2 Ge1 Ge2 131.71(14) . . ?
C1 Ge1 Ge2 74.07(14) . . ?
B1 Ge1 Ge2 142.75(13) . . ?
N5 Ge2 N4 75.79(18) . . ?
N5 Ge2 C2 115.99(19) . . ?
N4 Ge2 C2 131.9(2) . . ?
N5 Ge2 B2 38.11(19) . . ?
N4 Ge2 B2 37.71(19) . . ?
C2 Ge2 B2 135.8(2) . . ?
N5 Ge2 Ge1 131.04(13) . . ?
N4 Ge2 Ge1 135.82(13) . . ?
C2 Ge2 Ge1 73.62(14) . . ?
B2 Ge2 Ge1 149.27(13) . . ?
C56 Fe1 C55 40.7(3) . . ?
C56 Fe1 C47 126.8(3) . . ?
C55 Fe1 C47 163.6(2) . . ?
C56 Fe1 C51 108.3(3) . . ?
C55 Fe1 C51 125.6(3) . . ?
C47 Fe1 C51 40.9(2) . . ?
C56 Fe1 C48 165.1(3) . . ?
C55 Fe1 C48 152.8(3) . . ?
C47 Fe1 C48 41.7(2) . . ?
C51 Fe1 C48 69.0(2) . . ?
C56 Fe1 C49 153.5(4) . . ?
C55 Fe1 C49 118.4(3) . . ?
C47 Fe1 C49 68.9(2) . . ?
C51 Fe1 C49 68.3(2) . . ?
C48 Fe1 C49 40.4(2) . . ?
C56 Fe1 C52 41.5(4) . . ?
C55 Fe1 C52 69.1(4) . . ?
C47 Fe1 C52 108.4(3) . . ?
C51 Fe1 C52 121.4(3) . . ?
C48 Fe1 C52 126.4(3) . . ?
C49 Fe1 C52 162.9(3) . . ?
C56 Fe1 C54 67.6(3) . . ?
C55 Fe1 C54 40.6(3) . . ?
C47 Fe1 C54 154.7(3) . . ?
C51 Fe1 C54 163.1(3) . . ?
C48 Fe1 C54 119.3(3) . . ?
C49 Fe1 C54 107.5(3) . . ?
C52 Fe1 C54 67.3(3) . . ?
C56 Fe1 C53 67.8(3) . . ?
C55 Fe1 C53 68.1(3) . . ?
C47 Fe1 C53 121.1(3) . . ?
C51 Fe1 C53 156.0(3) . . ?
C48 Fe1 C53 108.3(3) . . ?
C49 Fe1 C53 126.0(3) . . ?
C52 Fe1 C53 39.8(3) . . ?
C54 Fe1 C53 39.5(3) . . ?
C56 Fe1 C50 119.5(4) . . ?
C55 Fe1 C50 106.3(3) . . ?
C47 Fe1 C50 68.9(2) . . ?
C51 Fe1 C50 40.6(2) . . ?
C48 Fe1 C50 68.6(3) . . ?
C49 Fe1 C50 40.7(3) . . ?
C52 Fe1 C50 155.6(3) . . ?
C54 Fe1 C50 125.7(3) . . ?
C53 Fe1 C50 162.5(3) . . ?
C3 N1 B1 131.8(4) . . ?
C3 N1 Ge1 133.9(3) . . ?
B1 N1 Ge1 90.2(3) . . ?
C2 C1 C47 129.4(4) . . ?
C2 C1 Ge1 105.2(3) . . ?
C47 C1 Ge1 125.3(4) . . ?
C25 N4 B2 136.6(4) . . ?
C25 N4 Ge2 130.2(3) . . ?
B2 N4 Ge2 90.7(3) . . ?
C11 N2 B1 133.0(4) . . ?
C11 N2 Ge1 130.9(3) . . ?
B1 N2 Ge1 89.7(3) . . ?
C33 N5 B2 129.7(4) . . ?
C33 N5 Ge2 125.0(3) . . ?
B2 N5 Ge2 90.6(3) . . ?
B1 N3 C22 118.9(5) . . ?
B1 N3 C19 124.9(5) . . ?
C22 N3 C19 115.3(4) . . ?
C38 C33 C34 121.2(5) . . ?
C38 C33 N5 118.4(5) . . ?
C34 C33 N5 120.3(5) . . ?
C41 C43 H43A 109.4 . . ?
C41 C43 H43B 110.1 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 108.9 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C30 C25 C26 120.3(5) . . ?
C30 C25 N4 121.3(5) . . ?
C26 C25 N4 118.4(5) . . ?
N3 B1 N1 129.3(5) . . ?
N3 B1 N2 127.7(5) . . ?
N1 B1 N2 102.9(4) . . ?
N3 B1 Ge1 169.0(4) . . ?
N1 B1 Ge1 51.8(2) . . ?
N2 B1 Ge1 51.9(2) . . ?
B2 N6 C41 120.5(5) . . ?
B2 N6 C44 125.2(5) . . ?
C41 N6 C44 113.9(4) . . ?
C53 C52 C56 106.8(7) . . ?
C53 C52 Fe1 70.3(5) . . ?
C56 C52 Fe1 68.8(5) . . ?
C53 C52 H52 126.5 . . ?
C56 C52 H52 126.7 . . ?
Fe1 C52 H52 125.6 . . ?
C1 C2 C57 125.5(4) . . ?
C1 C2 Ge2 106.4(3) . . ?
C57 C2 Ge2 127.8(4) . . ?
C12 C11 N2 122.0(5) . . ?
C12 C11 C16 119.4(5) . . ?
N2 C11 C16 118.6(5) . . ?
C57 C62 C61 120.9(5) . . ?
C57 C62 H62 119.6 . . ?
C61 C62 H62 119.6 . . ?
C62 C57 C58 119.5(5) . . ?
C62 C57 C2 120.3(5) . . ?
C58 C57 C2 120.2(5) . . ?
C5 C4 C3 119.0(5) . . ?
C5 C4 C9 120.1(6) . . ?
C3 C4 C9 120.8(5) . . ?
C35 C34 C33 117.5(6) . . ?
C35 C34 C39 119.8(5) . . ?
C33 C34 C39 122.8(5) . . ?
C50 C51 C47 109.1(5) . . ?
C50 C51 Fe1 70.5(4) . . ?
C47 C51 Fe1 69.6(3) . . ?
C50 C51 H51 125.5 . . ?
C47 C51 H51 125.4 . . ?
Fe1 C51 H51 126.1 . . ?
C13 C14 C15 119.5(6) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.4 . . ?
C49 C48 C47 107.5(5) . . ?
C49 C48 Fe1 69.8(4) . . ?
C47 C48 Fe1 69.0(3) . . ?
C49 C48 H48 126.2 . . ?
C47 C48 H48 126.3 . . ?
Fe1 C48 H48 125.8 . . ?
C8 C3 N1 121.8(5) . . ?
C8 C3 C4 119.4(5) . . ?
N1 C3 C4 118.8(5) . . ?
C51 C47 C48 107.0(4) . . ?
C51 C47 C1 124.5(4) . . ?
C48 C47 C1 128.4(5) . . ?
C51 C47 Fe1 69.6(3) . . ?
C48 C47 Fe1 69.3(3) . . ?
C1 C47 Fe1 127.4(4) . . ?
C57 C58 C59 119.3(6) . . ?
C57 C58 H58 120.3 . . ?
C59 C58 H58 120.4 . . ?
C15 C16 C11 119.4(5) . . ?
C15 C16 C18 120.7(6) . . ?
C11 C16 C18 119.9(5) . . ?
C12 C17 H17A 109.3 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.6 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C6 C5 C4 121.0(6) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
N3 C19 C20 113.0(5) . . ?
N3 C19 C21 114.5(5) . . ?
C20 C19 C21 111.5(6) . . ?
N3 C19 H19 105.6 . . ?
C20 C19 H19 105.8 . . ?
C21 C19 H19 105.6 . . ?
C13 C12 C11 119.4(5) . . ?
C13 C12 C17 120.1(5) . . ?
C11 C12 C17 120.5(5) . . ?
C60 C59 C58 120.7(6) . . ?
C60 C59 H59 119.7 . . ?
C58 C59 H59 119.6 . . ?
C7 C8 C3 119.2(6) . . ?
C7 C8 C10 118.3(5) . . ?
C3 C8 C10 122.5(5) . . ?
C60 C61 C62 119.7(6) . . ?
C60 C61 H61 120.2 . . ?
C62 C61 H61 120.1 . . ?
C33 C38 C37 118.4(5) . . ?
C33 C38 C40 120.6(5) . . ?
C37 C38 C40 121.0(6) . . ?
N6 B2 N4 128.6(5) . . ?
N6 B2 N5 128.5(5) . . ?
N4 B2 N5 102.8(4) . . ?
N6 B2 Ge2 176.0(4) . . ?
N4 B2 Ge2 51.6(2) . . ?
N5 B2 Ge2 51.3(2) . . ?
N3 C22 C23 112.8(5) . . ?
N3 C22 C24 113.4(5) . . ?
C23 C22 C24 111.0(5) . . ?
N3 C22 H22 106.5 . . ?
C23 C22 H22 106.3 . . ?
C24 C22 H22 106.3 . . ?
C34 C39 H39A 109.2 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.8 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.8 . . ?
C38 C40 H40B 109.4 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.2 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C29 C30 C25 118.1(6) . . ?
C29 C30 C32 121.1(5) . . ?
C25 C30 C32 120.8(5) . . ?
C14 C13 C12 121.2(6) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.2 . . ?
N6 C44 C45 111.4(5) . . ?
N6 C44 C46 116.3(5) . . ?
C45 C44 C46 111.0(5) . . ?
N6 C44 H44 106.0 . . ?
C45 C44 H44 105.7 . . ?
C46 C44 H44 105.6 . . ?
C36 C35 C34 122.4(6) . . ?
C36 C35 H35 118.8 . . ?
C34 C35 H35 118.8 . . ?
C6 C7 C8 121.9(6) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 118.8 . . ?
C19 C20 H20A 109.2 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.4 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C15 C14 121.1(6) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.6 . . ?
C36 C37 C38 121.2(6) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.3 . . ?
C26 C31 H31A 109.6 . . ?
C26 C31 H31B 109.2 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.6 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C48 C49 C50 109.2(5) . . ?
C48 C49 Fe1 69.7(4) . . ?
C50 C49 Fe1 70.2(4) . . ?
C48 C49 H49 125.7 . . ?
C50 C49 H49 125.1 . . ?
Fe1 C49 H49 127.0 . . ?
C4 C9 H9A 109.9 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.1 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C28 C29 C30 121.7(6) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.0 . . ?
C7 C6 C5 119.3(6) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.4 . . ?
C61 C60 C59 119.8(5) . . ?
C61 C60 H60 119.9 . . ?
C59 C60 H60 120.2 . . ?
C41 C42 H42A 109.2 . . ?
C41 C42 H42B 110.0 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.3 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N6 C41 C43 112.8(5) . . ?
N6 C41 C42 111.1(6) . . ?
C43 C41 C42 111.3(6) . . ?
N6 C41 H41 107.2 . . ?
C43 C41 H41 107.0 . . ?
C42 C41 H41 107.1 . . ?
C44 C45 H45A 109.2 . . ?
C44 C45 H45B 109.7 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C22 C23 H23A 109.2 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.8 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C27 C26 C25 119.2(6) . . ?
C27 C26 C31 120.7(6) . . ?
C25 C26 C31 120.1(5) . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.6 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.3 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C54 C55 C56 106.5(7) . . ?
C54 C55 Fe1 70.1(4) . . ?
C56 C55 Fe1 69.5(4) . . ?
C54 C55 H55 127.0 . . ?
C56 C55 H55 126.5 . . ?
Fe1 C55 H55 125.3 . . ?
C29 C28 C27 119.7(6) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.2 . . ?
C53 C54 C55 109.4(7) . . ?
C53 C54 Fe1 70.4(4) . . ?
C55 C54 Fe1 69.3(4) . . ?
C53 C54 H54 125.3 . . ?
C55 C54 H54 125.3 . . ?
Fe1 C54 H54 126.3 . . ?
C22 C24 H24A 109.3 . . ?
C22 C24 H24B 109.9 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.2 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C8 C10 H10A 109.1 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.8 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C28 C27 C26 120.8(6) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.8 . . ?
C30 C32 H32A 109.7 . . ?
C30 C32 H32B 109.2 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C16 C18 H18A 109.6 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.4 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C51 C50 C49 107.2(5) . . ?
C51 C50 Fe1 68.9(4) . . ?
C49 C50 Fe1 69.1(4) . . ?
C51 C50 H50 126.1 . . ?
C49 C50 H50 126.7 . . ?
Fe1 C50 H50 126.6 . . ?
C35 C36 C37 119.2(6) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.5 . . ?
C19 C21 H21A 109.3 . . ?
C19 C21 H21B 109.6 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C54 C53 C52 109.2(7) . . ?
C54 C53 Fe1 70.1(5) . . ?
C52 C53 Fe1 69.9(5) . . ?
C54 C53 H53 125.6 . . ?
C52 C53 H53 125.2 . . ?
Fe1 C53 H53 126.5 . . ?
C55 C56 C52 108.1(7) . . ?
C55 C56 Fe1 69.8(5) . . ?
C52 C56 Fe1 69.8(5) . . ?
C55 C56 H56 126.5 . . ?
C52 C56 H56 125.4 . . ?
Fe1 C56 H56 126.3 . . ?

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 559 109 ' '
_platon_squeeze_details          ?

_refine_diff_density_max         1.239
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.111
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2a
_database_code_depnum_ccdc_archive 'CCDC 1533468'
_audit_update_record             
;
2017-02-17 deposited with the CCDC.
2017-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H74 B2 Fe Ge2 N6'
_chemical_formula_sum            'C56 H74 B2 Fe Ge2 N6'
_chemical_formula_weight         1053.86

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'
B B 0.0013 0.0007 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   52.0662(4)
_cell_length_b                   10.3231(2)
_cell_length_c                   21.2294(4)
_cell_angle_alpha                90
_cell_angle_beta                 112.682(3)
_cell_angle_gamma                90
_cell_volume                     10528.0(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    97676
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4416
_exptl_absorpt_coefficient_mu    1.449
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -1 0.161
1 0 1 0.105
-1 0 0 0.055
1 0 0 0.047
0 -1 0 0.074
-1 1 1 0.108
1 -1 -1 0.116
-1 0 1 0.164


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            97484
_diffrn_reflns_av_R_equivalents  0.1057
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_min       -67
_diffrn_reflns_limit_h_max       67
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         27.50
_reflns_number_total             12046
_reflns_number_gt                8940
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0096P)²+36.4344P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12046
_refine_ls_number_parameters     604
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.0899
_refine_ls_wR_factor_gt          0.0756
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_restrained_S_all      1.153
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.395763(6) 0.27245(3) 0.691126(14) 0.01534(7) Uani 1 1 d . . .
Ge2 Ge 0.354985(6) 0.14919(3) 0.694903(15) 0.01591(7) Uani 1 1 d . . .
Fe1 Fe 0.466164(9) 0.12914(5) 0.87599(2) 0.02494(11) Uani 1 1 d . . .
N1 N 0.41135(5) 0.4373(2) 0.71224(11) 0.0170(5) Uani 1 1 d . . .
N5 N 0.32443(5) 0.0583(2) 0.63473(12) 0.0174(5) Uani 1 1 d . . .
N2 N 0.40460(5) 0.3166(2) 0.61707(11) 0.0176(5) Uani 1 1 d . . .
N4 N 0.32622(5) 0.1891(2) 0.72351(12) 0.0181(5) Uani 1 1 d . . .
N3 N 0.42070(5) 0.5554(2) 0.61546(12) 0.0230(6) Uani 1 1 d . . .
C9 C 0.39366(6) 0.2614(3) 0.55088(14) 0.0173(6) Uani 1 1 d . . .
N6 N 0.27958(5) 0.0660(2) 0.65932(12) 0.0199(5) Uani 1 1 d . . .
C46 C 0.38844(6) 0.0555(3) 0.75076(15) 0.0230(6) Uani 1 1 d . . .
H46 H 0.3888 -0.0199 0.7751 0.028 Uiso 1 1 d R . .
C10 C 0.36725(6) 0.2951(3) 0.50415(15) 0.0212(6) Uani 1 1 d . . .
C1 C 0.42164(6) 0.5113(3) 0.77279(14) 0.0172(6) Uani 1 1 d . . .
C37 C 0.30878(9) 0.0753(4) 0.49101(17) 0.0449(10) Uani 1 1 d . . .
H37A H 0.3051 0.0628 0.4435 0.054 Uiso 1 1 d R . .
H37B H 0.3244 0.1322 0.5108 0.054 Uiso 1 1 d R . .
H37C H 0.2927 0.1130 0.4956 0.054 Uiso 1 1 d R . .
C28 C 0.30550(6) 0.4022(3) 0.71747(15) 0.0222(6) Uani 1 1 d . . .
C5 C 0.41258(7) 0.6225(3) 0.86250(16) 0.0298(7) Uani 1 1 d . . .
H5 H 0.4002 0.6475 0.8821 0.036 Uiso 1 1 d R . .
C47 C 0.43967(6) 0.0767(3) 0.78048(15) 0.0230(6) Uani 1 1 d . . .
C45 C 0.41080(6) 0.1170(3) 0.74878(14) 0.0174(6) Uani 1 1 d . . .
C25 C 0.32609(7) 0.4118(3) 0.85895(17) 0.0302(8) Uani 1 1 d . . .
H25 H 0.3330 0.4160 0.9064 0.036 Uiso 1 1 d R . .
C7 C 0.47116(6) 0.5054(3) 0.77637(17) 0.0285(7) Uani 1 1 d . . .
H7A H 0.4853 0.5707 0.7861 0.034 Uiso 1 1 d R . .
H7B H 0.4624 0.4931 0.7279 0.034 Uiso 1 1 d R . .
H7C H 0.4795 0.4255 0.7977 0.034 Uiso 1 1 d R . .
C23 C 0.32117(6) 0.2993(3) 0.75603(15) 0.0199(6) Uani 1 1 d . . .
B1 B 0.41315(6) 0.4474(3) 0.64462(16) 0.0183(7) Uani 1 1 d . . .
C21 C 0.40573(8) 0.6014(5) 0.49050(18) 0.0553(12) Uani 1 1 d . . .
H21A H 0.4073 0.6938 0.4955 0.066 Uiso 1 1 d R . .
H21B H 0.3872 0.5750 0.4842 0.066 Uiso 1 1 d R . .
H21C H 0.4096 0.5757 0.4516 0.066 Uiso 1 1 d R . .
C27 C 0.29960(6) 0.5072(3) 0.75086(18) 0.0291(7) Uani 1 1 d . . .
H27 H 0.2890 0.5757 0.7256 0.035 Uiso 1 1 d R . .
C6 C 0.40297(6) 0.5487(3) 0.80313(15) 0.0211(6) Uani 1 1 d . . .
C24 C 0.33262(6) 0.3058(3) 0.82807(15) 0.0232(7) Uani 1 1 d . . .
C31 C 0.32285(6) -0.0586(3) 0.59841(15) 0.0217(6) Uani 1 1 d . . .
C3 C 0.45848(7) 0.6213(3) 0.86333(16) 0.0288(7) Uani 1 1 d . . .
H3 H 0.4771 0.6456 0.8840 0.035 Uiso 1 1 d R . .
C39 C 0.26546(6) 0.0742(3) 0.70823(16) 0.0279(7) Uani 1 1 d . . .
H39 H 0.2493 0.0164 0.6904 0.033 Uiso 1 1 d R . .
C11 C 0.35740(7) 0.2381(3) 0.43968(15) 0.0312(8) Uani 1 1 d . . .
H11 H 0.3399 0.2609 0.4080 0.037 Uiso 1 1 d R . .
C48 C 0.45018(7) -0.0356(3) 0.82210(17) 0.0309(8) Uani 1 1 d . . .
H48 H 0.4396 -0.0978 0.8328 0.037 Uiso 1 1 d R . .
C53 C 0.44468(8) 0.1752(4) 0.93486(17) 0.0374(9) Uani 1 1 d . . .
H53 H 0.4269 0.1462 0.9282 0.045 Uiso 1 1 d R . .
C4 C 0.44000(8) 0.6589(3) 0.89228(16) 0.0337(8) Uani 1 1 d . . .
H4 H 0.4461 0.7084 0.9320 0.040 Uiso 1 1 d R . .
C14 C 0.40960(7) 0.1691(3) 0.53346(16) 0.0269(7) Uani 1 1 d . . .
C17 C 0.42162(8) 0.6856(3) 0.64503(17) 0.0335(8) Uani 1 1 d . . .
H17 H 0.4231 0.6713 0.6920 0.040 Uiso 1 1 d R . .
C2 C 0.44972(6) 0.5476(3) 0.80362(14) 0.0212(6) Uani 1 1 d . . .
C18 C 0.39563(9) 0.7623(4) 0.6112(3) 0.0679(14) Uani 1 1 d . . .
H18A H 0.3943 0.7876 0.5664 0.082 Uiso 1 1 d R . .
H18B H 0.3961 0.8383 0.6377 0.082 Uiso 1 1 d R . .
H18C H 0.3798 0.7105 0.6073 0.082 Uiso 1 1 d R . .
C30 C 0.29455(7) 0.4001(3) 0.64061(16) 0.0312(8) Uani 1 1 d . . .
H30A H 0.3098 0.3899 0.6262 0.037 Uiso 1 1 d R . .
H30B H 0.2851 0.4799 0.6229 0.037 Uiso 1 1 d R . .
H30C H 0.2818 0.3290 0.6237 0.037 Uiso 1 1 d R . .
C49 C 0.47940(7) -0.0359(4) 0.84352(18) 0.0403(9) Uani 1 1 d . . .
H49 H 0.4914 -0.0982 0.8713 0.048 Uiso 1 1 d R . .
C36 C 0.32768(7) -0.1784(3) 0.63164(18) 0.0308(8) Uani 1 1 d . . .
C8 C 0.37341(6) 0.5061(3) 0.77295(17) 0.0288(7) Uani 1 1 d . . .
H8A H 0.3655 0.5276 0.7253 0.035 Uiso 1 1 d R . .
H8B H 0.3631 0.5491 0.7959 0.035 Uiso 1 1 d R . .
H8C H 0.3725 0.4141 0.7783 0.035 Uiso 1 1 d R . .
B2 B 0.30721(7) 0.1032(3) 0.67132(16) 0.0182(7) Uani 1 1 d . . .
C15 C 0.34964(7) 0.3901(3) 0.52339(16) 0.0287(7) Uani 1 1 d . . .
H15A H 0.3322 0.4015 0.4855 0.034 Uiso 1 1 d R . .
H15B H 0.3591 0.4718 0.5350 0.034 Uiso 1 1 d R . .
H15C H 0.3463 0.3574 0.5619 0.034 Uiso 1 1 d R . .
C42 C 0.26273(6) 0.0018(3) 0.59421(15) 0.0266(7) Uani 1 1 d . . .
H42 H 0.2739 0.0029 0.5662 0.032 Uiso 1 1 d R . .
C20 C 0.42573(7) 0.5405(4) 0.55155(16) 0.0370(9) Uani 1 1 d . . .
H20 H 0.4198 0.4503 0.5409 0.044 Uiso 1 1 d R . .
C51 C 0.46303(6) 0.1439(4) 0.77729(16) 0.0298(7) Uani 1 1 d . . .
H51 H 0.4624 0.2205 0.7537 0.036 Uiso 1 1 d R . .
C50 C 0.48741(7) 0.0738(4) 0.81626(17) 0.0407(9) Uani 1 1 d . . .
H50 H 0.5056 0.0962 0.8227 0.049 Uiso 1 1 d R . .
C40 C 0.25417(8) 0.2079(4) 0.7136(2) 0.0426(10) Uani 1 1 d . . .
H40A H 0.2693 0.2673 0.7340 0.051 Uiso 1 1 d R . .
H40B H 0.2433 0.2031 0.7411 0.051 Uiso 1 1 d R . .
H40C H 0.2427 0.2376 0.6687 0.051 Uiso 1 1 d R . .
C33 C 0.31182(7) -0.1674(4) 0.4910(2) 0.0428(10) Uani 1 1 d . . .
H33 H 0.3065 -0.1645 0.4438 0.051 Uiso 1 1 d R . .
C26 C 0.30955(7) 0.5108(3) 0.82137(18) 0.0323(8) Uani 1 1 d . . .
H26 H 0.3050 0.5800 0.8432 0.039 Uiso 1 1 d R . .
C16 C 0.43778(8) 0.1316(4) 0.58396(19) 0.0436(9) Uani 1 1 d . . .
H16A H 0.4456 0.0661 0.5645 0.052 Uiso 1 1 d R . .
H16B H 0.4361 0.0984 0.6244 0.052 Uiso 1 1 d R . .
H16C H 0.4497 0.2061 0.5954 0.052 Uiso 1 1 d R . .
C35 C 0.32427(7) -0.2904(4) 0.5930(2) 0.0445(10) Uani 1 1 d . . .
H35 H 0.3276 -0.3705 0.6148 0.053 Uiso 1 1 d R . .
C52 C 0.45099(7) 0.2887(3) 0.90696(16) 0.0320(8) Uani 1 1 d . . .
H52 H 0.4381 0.3467 0.8783 0.038 Uiso 1 1 d R . .
C32 C 0.31491(6) -0.0529(3) 0.52692(16) 0.0289(7) Uani 1 1 d . . .
C22 C 0.45478(9) 0.5271(5) 0.5589(2) 0.0620(14) Uani 1 1 d . . .
H22A H 0.4553 0.4948 0.5170 0.074 Uiso 1 1 d R . .
H22B H 0.4642 0.4675 0.5952 0.074 Uiso 1 1 d R . .
H22C H 0.4638 0.6100 0.5692 0.074 Uiso 1 1 d R . .
C13 C 0.39868(8) 0.1143(3) 0.46853(18) 0.0375(9) Uani 1 1 d . . .
H13 H 0.4091 0.0528 0.4569 0.045 Uiso 1 1 d R . .
C29 C 0.35164(7) 0.2014(3) 0.86938(16) 0.0319(8) Uani 1 1 d . . .
H29A H 0.3698 0.2130 0.8686 0.038 Uiso 1 1 d R . .
H29B H 0.3445 0.1182 0.8505 0.038 Uiso 1 1 d R . .
H29C H 0.3529 0.2062 0.9156 0.038 Uiso 1 1 d R . .
C54 C 0.46977(9) 0.1141(4) 0.97496(18) 0.0484(11) Uani 1 1 d . . .
H54 H 0.4715 0.0368 0.9987 0.058 Uiso 1 1 d R . .
C19 C 0.44665(9) 0.7680(4) 0.6508(3) 0.0594(12) Uani 1 1 d . . .
H19A H 0.4635 0.7204 0.6744 0.071 Uiso 1 1 d R . .
H19B H 0.4467 0.8459 0.6756 0.071 Uiso 1 1 d R . .
H19C H 0.4455 0.7898 0.6058 0.071 Uiso 1 1 d R . .
C56 C 0.48007(8) 0.2978(4) 0.92979(19) 0.0400(9) Uani 1 1 d . . .
H56 H 0.4899 0.3634 0.9189 0.048 Uiso 1 1 d R . .
C55 C 0.49181(8) 0.1907(4) 0.97198(18) 0.0473(10) Uani 1 1 d . . .
H55 H 0.5107 0.1732 0.9943 0.057 Uiso 1 1 d R . .
C41 C 0.28365(8) 0.0217(4) 0.77810(17) 0.0440(10) Uani 1 1 d . . .
H41A H 0.2896 -0.0644 0.7732 0.053 Uiso 1 1 d R . .
H41B H 0.2732 0.0194 0.8067 0.053 Uiso 1 1 d R . .
H41C H 0.2996 0.0765 0.7985 0.053 Uiso 1 1 d R . .
C43 C 0.23607(7) 0.0758(4) 0.55491(17) 0.0379(9) Uani 1 1 d . . .
H43A H 0.2244 0.0771 0.5807 0.045 Uiso 1 1 d R . .
H43B H 0.2264 0.0338 0.5119 0.045 Uiso 1 1 d R . .
H43C H 0.2405 0.1630 0.5471 0.045 Uiso 1 1 d R . .
C34 C 0.31630(8) -0.2851(4) 0.5234(2) 0.0505(11) Uani 1 1 d . . .
H34 H 0.3139 -0.3613 0.4984 0.061 Uiso 1 1 d R . .
C38 C 0.33622(8) -0.1890(4) 0.70783(19) 0.0439(10) Uani 1 1 d . . .
H38A H 0.3276 -0.2637 0.7182 0.053 Uiso 1 1 d R . .
H38B H 0.3304 -0.1126 0.7245 0.053 Uiso 1 1 d R . .
H38C H 0.3561 -0.1972 0.7293 0.053 Uiso 1 1 d R . .
C44 C 0.25655(7) -0.1400(4) 0.60273(19) 0.0388(9) Uani 1 1 d . . .
H44A H 0.2736 -0.1846 0.6283 0.047 Uiso 1 1 d R . .
H44B H 0.2479 -0.1794 0.5586 0.047 Uiso 1 1 d R . .
H44C H 0.2442 -0.1453 0.6266 0.047 Uiso 1 1 d R . .
C12 C 0.37316(8) 0.1483(3) 0.42200(17) 0.0377(9) Uani 1 1 d . . .
H12 H 0.3665 0.1116 0.3786 0.045 Uiso 1 1 d R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 N2 1.857(2) . ?
Ge1 N1 1.864(2) . ?
Ge1 C45 1.986(3) . ?
Ge1 B1 2.397(3) . ?
Ge1 Ge2 2.5028(4) . ?
Ge2 N5 1.865(2) . ?
Ge2 N4 1.866(2) . ?
Ge2 C46 1.945(3) . ?
Ge2 B2 2.388(3) . ?
Fe1 C53 2.029(3) . ?
Fe1 C47 2.037(3) . ?
Fe1 C48 2.039(3) . ?
Fe1 C52 2.042(3) . ?
Fe1 C54 2.042(3) . ?
Fe1 C51 2.044(3) . ?
Fe1 C49 2.054(4) . ?
Fe1 C56 2.055(4) . ?
Fe1 C50 2.059(3) . ?
Fe1 C55 2.059(4) . ?
N1 C1 1.411(4) . ?
N1 B1 1.478(4) . ?
N5 C31 1.417(4) . ?
N5 B2 1.469(4) . ?
N2 C9 1.416(3) . ?
N2 B1 1.470(4) . ?
N4 C23 1.407(4) . ?
N4 B2 1.466(4) . ?
N3 B1 1.403(4) . ?
N3 C17 1.476(4) . ?
N3 C20 1.486(4) . ?
C9 C10 1.394(4) . ?
C9 C14 1.403(4) . ?
N6 B2 1.414(4) . ?
N6 C42 1.478(4) . ?
N6 C39 1.488(4) . ?
C46 C45 1.341(4) . ?
C46 H46 0.9300 . ?
C10 C11 1.393(4) . ?
C10 C15 1.502(4) . ?
C1 C2 1.403(4) . ?
C1 C6 1.411(4) . ?
C37 C32 1.499(5) . ?
C37 H37A 0.9599 . ?
C37 H37B 0.9601 . ?
C37 H37C 0.9599 . ?
C28 C27 1.393(4) . ?
C28 C23 1.397(4) . ?
C28 C30 1.507(4) . ?
C5 C4 1.372(5) . ?
C5 C6 1.390(4) . ?
C5 H5 0.9301 . ?
C47 C51 1.424(4) . ?
C47 C48 1.432(4) . ?
C47 C45 1.451(4) . ?
C25 C26 1.376(5) . ?
C25 C24 1.383(4) . ?
C25 H25 0.9301 . ?
C7 C2 1.506(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9601 . ?
C23 C24 1.413(4) . ?
C21 C20 1.455(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9601 . ?
C21 H21C 0.9602 . ?
C27 C26 1.383(5) . ?
C27 H27 0.9300 . ?
C6 C8 1.488(4) . ?
C24 C29 1.497(4) . ?
C31 C36 1.398(5) . ?
C31 C32 1.412(4) . ?
C3 C4 1.382(5) . ?
C3 C2 1.396(4) . ?
C3 H3 0.9302 . ?
C39 C41 1.519(5) . ?
C39 C40 1.522(5) . ?
C39 H39 0.9799 . ?
C11 C12 1.383(5) . ?
C11 H11 0.9298 . ?
C48 C49 1.410(5) . ?
C48 H48 0.9301 . ?
C53 C54 1.404(5) . ?
C53 C52 1.408(5) . ?
C53 H53 0.9298 . ?
C4 H4 0.9301 . ?
C14 C13 1.393(5) . ?
C14 C16 1.497(5) . ?
C17 C18 1.492(6) . ?
C17 C19 1.521(5) . ?
C17 H17 0.9799 . ?
C18 H18A 0.9601 . ?
C18 H18B 0.9599 . ?
C18 H18C 0.9601 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9598 . ?
C30 H30C 0.9600 . ?
C49 C50 1.407(5) . ?
C49 H49 0.9302 . ?
C36 C35 1.389(5) . ?
C36 C38 1.507(5) . ?
C8 H8A 0.9599 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C15 H15A 0.9599 . ?
C15 H15B 0.9599 . ?
C15 H15C 0.9600 . ?
C42 C43 1.521(5) . ?
C42 C44 1.524(5) . ?
C42 H42 0.9798 . ?
C20 C22 1.466(5) . ?
C20 H20 0.9801 . ?
C51 C50 1.418(5) . ?
C51 H51 0.9299 . ?
C50 H50 0.9299 . ?
C40 H40A 0.9601 . ?
C40 H40B 0.9602 . ?
C40 H40C 0.9600 . ?
C33 C34 1.371(6) . ?
C33 C32 1.382(5) . ?
C33 H33 0.9300 . ?
C26 H26 0.9300 . ?
C16 H16A 0.9604 . ?
C16 H16B 0.9599 . ?
C16 H16C 0.9600 . ?
C35 C34 1.373(6) . ?
C35 H35 0.9300 . ?
C52 C56 1.404(5) . ?
C52 H52 0.9300 . ?
C22 H22A 0.9601 . ?
C22 H22B 0.9599 . ?
C22 H22C 0.9602 . ?
C13 C12 1.361(5) . ?
C13 H13 0.9299 . ?
C29 H29A 0.9603 . ?
C29 H29B 0.9599 . ?
C29 H29C 0.9600 . ?
C54 C55 1.415(6) . ?
C54 H54 0.9300 . ?
C19 H19A 0.9599 . ?
C19 H19B 0.9599 . ?
C19 H19C 0.9601 . ?
C56 C55 1.405(5) . ?
C56 H56 0.9301 . ?
C55 H55 0.9296 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9603 . ?
C41 H41C 0.9599 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C34 H34 0.9301 . ?
C38 H38A 0.9601 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C44 H44A 0.9599 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9601 . ?
C12 H12 0.9299 . ?

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 75.68(10) . . ?
N2 Ge1 C45 123.53(11) . . ?
N1 Ge1 C45 123.89(11) . . ?
N2 Ge1 B1 37.83(10) . . ?
N1 Ge1 B1 38.07(10) . . ?
C45 Ge1 B1 137.78(11) . . ?
N2 Ge1 Ge2 129.94(7) . . ?
N1 Ge1 Ge2 138.80(7) . . ?
C45 Ge1 Ge2 72.98(8) . . ?
B1 Ge1 Ge2 148.88(8) . . ?
N5 Ge2 N4 75.78(10) . . ?
N5 Ge2 C46 119.61(12) . . ?
N4 Ge2 C46 123.63(11) . . ?
N5 Ge2 B2 37.97(10) . . ?
N4 Ge2 B2 37.86(11) . . ?
C46 Ge2 B2 130.12(12) . . ?
N5 Ge2 Ge1 138.09(7) . . ?
N4 Ge2 Ge1 134.06(7) . . ?
C46 Ge2 Ge1 72.60(9) . . ?
B2 Ge2 Ge1 157.26(8) . . ?
C53 Fe1 C47 110.66(14) . . ?
C53 Fe1 C48 109.78(15) . . ?
C47 Fe1 C48 41.12(12) . . ?
C53 Fe1 C52 40.45(14) . . ?
C47 Fe1 C52 109.72(13) . . ?
C48 Fe1 C52 136.75(14) . . ?
C53 Fe1 C54 40.35(15) . . ?
C47 Fe1 C54 139.66(16) . . ?
C48 Fe1 C54 111.70(16) . . ?
C52 Fe1 C54 67.89(14) . . ?
C53 Fe1 C51 140.26(14) . . ?
C47 Fe1 C51 40.84(12) . . ?
C48 Fe1 C51 68.45(14) . . ?
C52 Fe1 C51 112.47(14) . . ?
C54 Fe1 C51 179.35(16) . . ?
C53 Fe1 C49 137.48(15) . . ?
C47 Fe1 C49 68.37(13) . . ?
C48 Fe1 C49 40.29(14) . . ?
C52 Fe1 C49 176.96(15) . . ?
C54 Fe1 C49 111.88(16) . . ?
C51 Fe1 C49 67.80(14) . . ?
C53 Fe1 C56 67.60(15) . . ?
C47 Fe1 C56 137.45(14) . . ?
C48 Fe1 C56 176.82(14) . . ?
C52 Fe1 C56 40.07(14) . . ?
C54 Fe1 C56 67.64(16) . . ?
C51 Fe1 C56 112.25(15) . . ?
C49 Fe1 C56 142.89(15) . . ?
C53 Fe1 C50 177.41(16) . . ?
C47 Fe1 C50 68.39(13) . . ?
C48 Fe1 C50 67.86(15) . . ?
C52 Fe1 C50 142.04(15) . . ?
C54 Fe1 C50 138.98(16) . . ?
C51 Fe1 C50 40.42(13) . . ?
C49 Fe1 C50 39.99(15) . . ?
C56 Fe1 C50 114.80(16) . . ?
C53 Fe1 C55 67.63(16) . . ?
C47 Fe1 C55 177.10(15) . . ?
C48 Fe1 C55 141.37(15) . . ?
C52 Fe1 C55 67.43(15) . . ?
C54 Fe1 C55 40.36(17) . . ?
C51 Fe1 C55 139.16(16) . . ?
C49 Fe1 C55 114.50(15) . . ?
C56 Fe1 C55 39.95(15) . . ?
C50 Fe1 C55 113.43(15) . . ?
C1 N1 B1 134.6(2) . . ?
C1 N1 Ge1 133.65(18) . . ?
B1 N1 Ge1 90.88(18) . . ?
C31 N5 B2 129.6(2) . . ?
C31 N5 Ge2 131.05(19) . . ?
B2 N5 Ge2 90.71(17) . . ?
C9 N2 B1 135.1(2) . . ?
C9 N2 Ge1 127.24(19) . . ?
B1 N2 Ge1 91.40(17) . . ?
C23 N4 B2 131.3(2) . . ?
C23 N4 Ge2 131.56(19) . . ?
B2 N4 Ge2 90.76(17) . . ?
B1 N3 C17 120.3(2) . . ?
B1 N3 C20 119.9(3) . . ?
C17 N3 C20 119.6(3) . . ?
C10 C9 C14 120.2(3) . . ?
C10 C9 N2 121.0(3) . . ?
C14 C9 N2 118.8(3) . . ?
B2 N6 C42 119.1(2) . . ?
B2 N6 C39 126.9(2) . . ?
C42 N6 C39 113.8(2) . . ?
C45 C46 Ge2 109.2(2) . . ?
C45 C46 H46 125.5 . . ?
Ge2 C46 H46 125.3 . . ?
C11 C10 C9 118.8(3) . . ?
C11 C10 C15 120.7(3) . . ?
C9 C10 C15 120.5(3) . . ?
C2 C1 C6 119.4(3) . . ?
C2 C1 N1 122.1(2) . . ?
C6 C1 N1 118.5(2) . . ?
C32 C37 H37A 109.4 . . ?
C32 C37 H37B 109.8 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.2 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C27 C28 C23 119.2(3) . . ?
C27 C28 C30 119.8(3) . . ?
C23 C28 C30 121.0(3) . . ?
C4 C5 C6 121.0(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.3 . . ?
C51 C47 C48 107.1(3) . . ?
C51 C47 C45 126.1(3) . . ?
C48 C47 C45 126.8(3) . . ?
C51 C47 Fe1 69.82(18) . . ?
C48 C47 Fe1 69.51(18) . . ?
C45 C47 Fe1 124.6(2) . . ?
C46 C45 C47 127.3(3) . . ?
C46 C45 Ge1 105.2(2) . . ?
C47 C45 Ge1 127.5(2) . . ?
C26 C25 C24 121.7(3) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.1 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.4 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.4 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C28 C23 N4 120.3(3) . . ?
C28 C23 C24 120.4(3) . . ?
N4 C23 C24 119.3(3) . . ?
N3 B1 N2 130.4(3) . . ?
N3 B1 N1 128.2(3) . . ?
N2 B1 N1 101.5(2) . . ?
N3 B1 Ge1 174.3(2) . . ?
N2 B1 Ge1 50.77(13) . . ?
N1 B1 Ge1 51.05(14) . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.7 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.4 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C26 C27 C28 120.5(3) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.8 . . ?
C5 C6 C1 119.6(3) . . ?
C5 C6 C8 120.2(3) . . ?
C1 C6 C8 120.2(3) . . ?
C25 C24 C23 118.2(3) . . ?
C25 C24 C29 121.3(3) . . ?
C23 C24 C29 120.5(3) . . ?
C36 C31 C32 120.0(3) . . ?
C36 C31 N5 121.1(3) . . ?
C32 C31 N5 118.8(3) . . ?
C4 C3 C2 121.1(3) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.4 . . ?
N6 C39 C41 111.8(3) . . ?
N6 C39 C40 114.4(3) . . ?
C41 C39 C40 111.3(3) . . ?
N6 C39 H39 106.1 . . ?
C41 C39 H39 106.1 . . ?
C40 C39 H39 106.4 . . ?
C12 C11 C10 121.2(3) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.5 . . ?
C49 C48 C47 108.0(3) . . ?
C49 C48 Fe1 70.4(2) . . ?
C47 C48 Fe1 69.36(18) . . ?
C49 C48 H48 125.9 . . ?
C47 C48 H48 126.1 . . ?
Fe1 C48 H48 126.2 . . ?
C54 C53 C52 108.4(3) . . ?
C54 C53 Fe1 70.3(2) . . ?
C52 C53 Fe1 70.26(19) . . ?
C54 C53 H53 125.9 . . ?
C52 C53 H53 125.7 . . ?
Fe1 C53 H53 125.7 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C13 C14 C9 118.7(3) . . ?
C13 C14 C16 121.1(3) . . ?
C9 C14 C16 120.2(3) . . ?
N3 C17 C18 113.8(3) . . ?
N3 C17 C19 115.5(3) . . ?
C18 C17 C19 109.4(3) . . ?
N3 C17 H17 105.8 . . ?
C18 C17 H17 105.8 . . ?
C19 C17 H17 105.7 . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 C7 118.4(3) . . ?
C1 C2 C7 122.5(3) . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.7 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.6 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C28 C30 H30A 109.4 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C50 C49 C48 108.6(3) . . ?
C50 C49 Fe1 70.2(2) . . ?
C48 C49 Fe1 69.3(2) . . ?
C50 C49 H49 125.8 . . ?
C48 C49 H49 125.6 . . ?
Fe1 C49 H49 126.1 . . ?
C35 C36 C31 118.8(3) . . ?
C35 C36 C38 119.4(3) . . ?
C31 C36 C38 121.8(3) . . ?
C6 C8 H8A 109.7 . . ?
C6 C8 H8B 109.3 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.4 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N6 B2 N4 130.1(3) . . ?
N6 B2 N5 127.2(3) . . ?
N4 B2 N5 102.6(2) . . ?
N6 B2 Ge2 175.5(2) . . ?
N4 B2 Ge2 51.38(13) . . ?
N5 B2 Ge2 51.33(13) . . ?
C10 C15 H15A 109.4 . . ?
C10 C15 H15B 109.6 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.4 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N6 C42 C43 112.0(3) . . ?
N6 C42 C44 113.3(3) . . ?
C43 C42 C44 111.0(3) . . ?
N6 C42 H42 106.6 . . ?
C43 C42 H42 106.9 . . ?
C44 C42 H42 106.6 . . ?
C21 C20 C22 119.4(3) . . ?
C21 C20 N3 116.8(3) . . ?
C22 C20 N3 116.8(3) . . ?
C21 C20 H20 98.7 . . ?
C22 C20 H20 98.9 . . ?
N3 C20 H20 99.0 . . ?
C50 C51 C47 108.2(3) . . ?
C50 C51 Fe1 70.37(19) . . ?
C47 C51 Fe1 69.34(17) . . ?
C50 C51 H51 125.8 . . ?
C47 C51 H51 126.0 . . ?
Fe1 C51 H51 126.0 . . ?
C49 C50 C51 108.1(3) . . ?
C49 C50 Fe1 69.8(2) . . ?
C51 C50 Fe1 69.21(18) . . ?
C49 C50 H50 125.8 . . ?
C51 C50 H50 126.1 . . ?
Fe1 C50 H50 126.7 . . ?
C39 C40 H40A 109.8 . . ?
C39 C40 H40B 109.6 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.0 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C34 C33 C32 121.3(4) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.3 . . ?
C25 C26 C27 119.8(3) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.0 . . ?
C14 C16 H16A 109.6 . . ?
C14 C16 H16B 109.4 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.4 . . ?
H16B C16 H16C 109.5 . . ?
C34 C35 C36 121.2(4) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.3 . . ?
C56 C52 C53 107.8(3) . . ?
C56 C52 Fe1 70.5(2) . . ?
C53 C52 Fe1 69.3(2) . . ?
C56 C52 H52 126.3 . . ?
C53 C52 H52 125.9 . . ?
Fe1 C52 H52 125.4 . . ?
C33 C32 C31 118.8(3) . . ?
C33 C32 C37 121.2(3) . . ?
C31 C32 C37 120.0(3) . . ?
C20 C22 H22A 109.3 . . ?
C20 C22 H22B 109.6 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.4 . . ?
H22B C22 H22C 109.5 . . ?
C12 C13 C14 121.7(3) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 118.9 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.7 . . ?
H29A C29 H29B 109.4 . . ?
C24 C29 H29C 109.2 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C53 C54 C55 107.6(3) . . ?
C53 C54 Fe1 69.34(19) . . ?
C55 C54 Fe1 70.5(2) . . ?
C53 C54 H54 125.9 . . ?
C55 C54 H54 126.4 . . ?
Fe1 C54 H54 125.1 . . ?
C17 C19 H19A 109.8 . . ?
C17 C19 H19B 109.6 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.0 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C52 C56 C55 108.3(3) . . ?
C52 C56 Fe1 69.5(2) . . ?
C55 C56 Fe1 70.2(2) . . ?
C52 C56 H56 125.9 . . ?
C55 C56 H56 125.8 . . ?
Fe1 C56 H56 126.1 . . ?
C56 C55 C54 107.9(3) . . ?
C56 C55 Fe1 69.8(2) . . ?
C54 C55 Fe1 69.1(2) . . ?
C56 C55 H55 126.3 . . ?
C54 C55 H55 125.8 . . ?
Fe1 C55 H55 126.8 . . ?
C39 C41 H41A 109.3 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.6 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C43 H43A 109.7 . . ?
C42 C43 H43B 109.1 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.6 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C33 C34 C35 119.9(3) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.0 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.4 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C42 C44 H44A 109.7 . . ?
C42 C44 H44B 109.4 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.4 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C13 C12 C11 119.4(3) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.4 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.090
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1b
_database_code_depnum_ccdc_archive 'CCDC 1533463'
_audit_update_record             
;
2017-02-17 deposited with the CCDC.
2017-08-24 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT213_1b                  
;
PROBLEM: Atom C55 has ADP max/min Ratio ... 
RESPONSE: The structure contains minor disorder.
;
_vrf_PLAT220_1b                  
;
PROBLEM: Non-Solvent Resd 1 C Ueq(max)/Ueq(min) Range ... 
RESPONSE: The structure contains minor disorder.
;
_vrf_PLAT241_1b                  
;
PROBLEM: High 'MainMol' Ueq as Compared to Neighbors of ... 
RESPONSE: The structure contains minor disorder.
;
_vrf_PLAT242_1b                  
;
PROBLEM: Low 'MainMol' Ueq as Compared to Neighbors of ... 
RESPONSE: The structure contains minor disorder.
;
_vrf_PLAT990_1b                  
;
PROBLEM: Deprecated RES file style based SQUEEZE job ... 
RESPONSE: The program PLATON/SQUEZZE was used.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H74 B2 Ge2 N6'
_chemical_formula_sum            'C58 H74 B2 Ge2 N6'
_chemical_formula_weight         1022.03

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'
B B 0.0013 0.0007 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   19.659(2)
_cell_length_b                   10.8410(8)
_cell_length_c                   28.649(4)
_cell_angle_alpha                90
_cell_angle_beta                 114.791(10)
_cell_angle_gamma                90
_cell_volume                     5543.1(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    37786
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_F_000             2152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.126
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.187
0 -1 0 0.100
0 0 1 0.045
0 0 -1 0.096
1 0 0 0.068
-1 0 0 0.074
-1 0 1 0.074
1 0 -1 0.104


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            37747
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.035
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             12326
_reflns_number_gt                8407
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0054P)²+10.9347P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12326
_refine_ls_number_parameters     613
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1000
_refine_ls_wR_factor_gt          0.0810
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Ge2 Ge 0.75117(2) 0.19830(3) 0.50912(2) 0.01821(8) Uani 1 1 d . . . . .
Ge1 Ge 0.71006(2) 0.18238(3) 0.41619(2) 0.01775(8) Uani 1 1 d . . . . .
N5 N 0.82341(14) 0.2772(2) 0.56559(10) 0.0207(6) Uani 1 1 d . . . . .
N2 N 0.73054(14) 0.0919(2) 0.36843(10) 0.0188(6) Uani 1 1 d . . . . .
N1 N 0.71529(14) 0.3018(2) 0.37119(10) 0.0191(6) Uani 1 1 d . . . . .
N4 N 0.78987(14) 0.0735(2) 0.55683(10) 0.0201(6) Uani 1 1 d . . . . .
C46 C 0.64100(18) 0.2231(3) 0.47766(12) 0.0213(7) Uani 1 1 d . . . . .
N3 N 0.75772(15) 0.2191(2) 0.30192(10) 0.0225(6) Uani 1 1 d . . . . .
C45 C 0.61750(17) 0.1953(3) 0.42786(12) 0.0211(7) Uani 1 1 d . . . . .
N6 N 0.90359(15) 0.1362(3) 0.64137(10) 0.0244(6) Uani 1 1 d . . . . .
C2 C 0.68615(19) 0.5041(3) 0.39367(13) 0.0232(7) Uani 1 1 d . . . . .
C23 C 0.74806(18) -0.0304(3) 0.56043(12) 0.0208(7) Uani 1 1 d . . . . .
C1 C 0.66789(17) 0.4065(3) 0.35828(12) 0.0187(7) Uani 1 1 d . . . . .
C28 C 0.7426(2) -0.1346(3) 0.53026(13) 0.0275(8) Uani 1 1 d . . . . .
C6 C 0.60030(18) 0.4101(3) 0.31337(13) 0.0232(7) Uani 1 1 d . . . . .
C14 C 0.83917(19) -0.0478(3) 0.40106(13) 0.0262(8) Uani 1 1 d . . . . .
C5 C 0.55355(19) 0.5118(3) 0.30464(14) 0.0296(8) Uani 1 1 d . . . . .
H5 H 0.5095 0.5153 0.2747 0.036 Uiso 1 1 d R U . . .
C9 C 0.76291(18) -0.0269(3) 0.37036(12) 0.0197(7) Uani 1 1 d . . . . .
B2 B 0.8438(2) 0.1590(3) 0.59321(14) 0.0194(8) Uani 1 1 d . . . . .
C13 C 0.8682(2) -0.1644(4) 0.40098(15) 0.0360(9) Uani 1 1 d . . . . .
H13 H 0.9188 -0.1792 0.4211 0.043 Uiso 1 1 d R U . . .
C10 C 0.71758(18) -0.1230(3) 0.34142(13) 0.0228(7) Uani 1 1 d . . . . .
C48 C 0.49705(19) 0.3024(4) 0.37704(14) 0.0359(9) Uani 1 1 d . . . . .
H48 H 0.5156 0.3726 0.3970 0.043 Uiso 1 1 d R U . . .
C24 C 0.70846(19) -0.0256(3) 0.59125(13) 0.0271(8) Uani 1 1 d . . . . .
C47 C 0.53977(17) 0.1956(3) 0.38745(12) 0.0259(7) Uani 1 1 d . . . . .
C16 C 0.88850(19) 0.0533(4) 0.43397(14) 0.0356(9) Uani 1 1 d . . . . .
H16A H 0.9397 0.0259 0.4490 0.043 Uiso 1 1 d R U . . .
H16B H 0.8731 0.0735 0.4607 0.043 Uiso 1 1 d R U . . .
H16C H 0.8842 0.1249 0.4132 0.043 Uiso 1 1 d R U . . .
C15 C 0.6352(2) -0.1030(3) 0.30939(15) 0.0340(9) Uani 1 1 d . . . . .
H15A H 0.6107 -0.0859 0.3315 0.041 Uiso 1 1 d R U . . .
H15B H 0.6138 -0.1758 0.2895 0.041 Uiso 1 1 d R U . . .
H15C H 0.6284 -0.0345 0.2866 0.041 Uiso 1 1 d R U . . .
C36 C 0.91406(19) 0.4048(3) 0.54911(13) 0.0269(8) Uani 1 1 d . . . . .
C8 C 0.57555(19) 0.3030(3) 0.27655(13) 0.0308(8) Uani 1 1 d . . . . .
H8A H 0.6077 0.2965 0.2590 0.037 Uiso 1 1 d R U . . .
H8B H 0.5249 0.3157 0.2520 0.037 Uiso 1 1 d R U . . .
H8C H 0.5786 0.2284 0.2954 0.037 Uiso 1 1 d R U . . .
C20 C 0.7540(2) 0.1120(3) 0.26922(14) 0.0291(8) Uani 1 1 d . . . . .
H20 H 0.7261 0.0477 0.2778 0.035 Uiso 1 1 d R U . . .
C31 C 0.86146(18) 0.3917(3) 0.57014(13) 0.0242(7) Uani 1 1 d . . . . .
C19 C 0.7424(2) 0.4373(3) 0.26930(16) 0.0397(10) Uani 1 1 d . . . . .
H19A H 0.7014 0.4097 0.2385 0.048 Uiso 1 1 d R U . . .
H19B H 0.7690 0.5017 0.2610 0.048 Uiso 1 1 d R U . . .
H19C H 0.7235 0.4682 0.2929 0.048 Uiso 1 1 d R U . . .
C17 C 0.7951(2) 0.3299(3) 0.29373(14) 0.0293(8) Uani 1 1 d . . . . .
H17 H 0.8160 0.3059 0.2694 0.035 Uiso 1 1 d R U . . .
C38 C 0.9312(2) 0.2995(3) 0.52196(14) 0.0320(8) Uani 1 1 d . . . . .
H38A H 0.9399 0.2264 0.5426 0.038 Uiso 1 1 d R U . . .
H38B H 0.9752 0.3185 0.5167 0.038 Uiso 1 1 d R U . . .
H38C H 0.8897 0.2861 0.4893 0.038 Uiso 1 1 d R U . . .
C12 C 0.8238(2) -0.2587(4) 0.37177(16) 0.0382(10) Uani 1 1 d . . . . .
H12 H 0.8442 -0.3361 0.3720 0.046 Uiso 1 1 d R U . . .
C53 C 0.59460(18) 0.2576(4) 0.50506(13) 0.0285(8) Uani 1 1 d . . . . .
C4 C 0.5709(2) 0.6074(3) 0.33949(14) 0.0312(9) Uani 1 1 d . . . . .
H4 H 0.5387 0.6746 0.3332 0.037 Uiso 1 1 d R U . . .
C11 C 0.7494(2) -0.2379(3) 0.34246(15) 0.0332(9) Uani 1 1 d . . . . .
H11 H 0.7195 -0.3019 0.3229 0.040 Uiso 1 1 d R U . . .
C7 C 0.7572(2) 0.5031(3) 0.44156(14) 0.0331(9) Uani 1 1 d . . . . .
H7A H 0.7515 0.4506 0.4667 0.040 Uiso 1 1 d R U . . .
H7B H 0.7683 0.5855 0.4549 0.040 Uiso 1 1 d R U . . .
H7C H 0.7973 0.4731 0.4340 0.040 Uiso 1 1 d R U . . .
C32 C 0.8447(2) 0.4921(3) 0.59437(14) 0.0304(8) Uani 1 1 d . . . . .
C33 C 0.8812(2) 0.6035(4) 0.59729(16) 0.0422(10) Uani 1 1 d . . . . .
H33 H 0.8712 0.6703 0.6138 0.051 Uiso 1 1 d R U . . .
C3 C 0.6363(2) 0.6034(3) 0.38367(14) 0.0286(8) Uani 1 1 d . . . . .
H3 H 0.6477 0.6675 0.4074 0.034 Uiso 1 1 d R U . . .
C54 C 0.5998(3) 0.3729(5) 0.5259(2) 0.0671(15) Uani 1 1 d . . . . .
H54 H 0.6318 0.4306 0.5217 0.081 Uiso 1 1 d R U . . .
C22 C 0.7090(2) 0.1408(4) 0.21226(14) 0.0433(10) Uani 1 1 d . . . . .
H22A H 0.6603 0.1718 0.2066 0.052 Uiso 1 1 d R U . . .
H22B H 0.7035 0.0668 0.1927 0.052 Uiso 1 1 d R U . . .
H22C H 0.7352 0.2017 0.2018 0.052 Uiso 1 1 d R U . . .
C42 C 0.94312(19) 0.2399(3) 0.67528(13) 0.0295(8) Uani 1 1 d . . . . .
H42 H 0.9137 0.3143 0.6603 0.035 Uiso 1 1 d R U . . .
C41 C 0.9562(2) -0.0528(4) 0.62080(17) 0.0513(12) Uani 1 1 d . . . . .
H41A H 0.9110 -0.0776 0.5922 0.062 Uiso 1 1 d R U . . .
H41B H 0.9859 -0.1243 0.6362 0.062 Uiso 1 1 d R U . . .
H41C H 0.9840 0.0019 0.6090 0.062 Uiso 1 1 d R U . . .
B1 B 0.73502(19) 0.2065(3) 0.34248(14) 0.0197(8) Uani 1 1 d . . . . .
C21 C 0.8304(2) 0.0577(4) 0.27921(16) 0.0416(10) Uani 1 1 d . . . . .
H21A H 0.8595 0.1175 0.2708 0.050 Uiso 1 1 d R U . . .
H21B H 0.8237 -0.0145 0.2583 0.050 Uiso 1 1 d R U . . .
H21C H 0.8560 0.0356 0.3149 0.050 Uiso 1 1 d R U . . .
C40 C 0.8902(2) -0.0673(4) 0.67917(18) 0.0572(13) Uani 1 1 d . . . . .
H40A H 0.8834 -0.0254 0.7065 0.069 Uiso 1 1 d R U . . .
H40B H 0.9156 -0.1442 0.6918 0.069 Uiso 1 1 d R U . . .
H40C H 0.8422 -0.0830 0.6515 0.069 Uiso 1 1 d R U . . .
C30 C 0.7812(2) -0.1394(4) 0.49466(15) 0.0393(10) Uani 1 1 d . . . . .
H30A H 0.7974 -0.2223 0.4932 0.047 Uiso 1 1 d R U . . .
H30B H 0.8238 -0.0854 0.5073 0.047 Uiso 1 1 d R U . . .
H30C H 0.7471 -0.1136 0.4608 0.047 Uiso 1 1 d R U . . .
C29 C 0.7105(2) 0.0868(4) 0.62269(14) 0.0363(9) Uani 1 1 d . . . . .
H29A H 0.6766 0.0756 0.6386 0.044 Uiso 1 1 d R U . . .
H29B H 0.6957 0.1580 0.6008 0.044 Uiso 1 1 d R U . . .
H29C H 0.7604 0.0984 0.6487 0.044 Uiso 1 1 d R U . . .
C52 C 0.5098(2) 0.0918(4) 0.35777(15) 0.0426(11) Uani 1 1 d . . . . .
H52 H 0.5379 0.0197 0.3645 0.051 Uiso 1 1 d R U . . .
C37 C 0.7906(2) 0.4791(4) 0.61866(16) 0.0431(10) Uani 1 1 d . . . . .
H37A H 0.7478 0.4323 0.5964 0.052 Uiso 1 1 d R U . . .
H37B H 0.7748 0.5594 0.6242 0.052 Uiso 1 1 d R U . . .
H37C H 0.8149 0.4372 0.6510 0.052 Uiso 1 1 d R U . . .
C34 C 0.9328(2) 0.6166(4) 0.57645(17) 0.0455(11) Uani 1 1 d . . . . .
H34 H 0.9557 0.6924 0.5777 0.055 Uiso 1 1 d R U . . .
C18 C 0.8607(2) 0.3694(4) 0.34244(18) 0.0521(12) Uani 1 1 d . . . . .
H18A H 0.8430 0.3924 0.3676 0.062 Uiso 1 1 d R U . . .
H18B H 0.8851 0.4387 0.3351 0.062 Uiso 1 1 d R U . . .
H18C H 0.8957 0.3025 0.3553 0.062 Uiso 1 1 d R U . . .
C44 C 1.0210(2) 0.2618(4) 0.67792(15) 0.0389(10) Uani 1 1 d . . . . .
H44A H 1.0522 0.1916 0.6933 0.047 Uiso 1 1 d R U . . .
H44B H 1.0426 0.3340 0.6982 0.047 Uiso 1 1 d R U . . .
H44C H 1.0172 0.2735 0.6437 0.047 Uiso 1 1 d R U . . .
C27 C 0.7005(2) -0.2346(3) 0.53339(16) 0.0397(10) Uani 1 1 d . . . . .
H27 H 0.6980 -0.3053 0.5143 0.048 Uiso 1 1 d R U . . .
C39 C 0.9366(2) 0.0131(3) 0.66006(15) 0.0362(9) Uani 1 1 d . . . . .
H39 H 0.9842 0.0281 0.6899 0.043 Uiso 1 1 d R U . . .
C25 C 0.6660(2) -0.1269(4) 0.59241(16) 0.0397(10) Uani 1 1 d . . . . .
H25 H 0.6396 -0.1245 0.6128 0.048 Uiso 1 1 d R U . . .
C51 C 0.4386(2) 0.0938(6) 0.31837(17) 0.0605(15) Uani 1 1 d . . . . .
H51 H 0.4191 0.0232 0.2989 0.073 Uiso 1 1 d R U . . .
C43 C 0.9452(2) 0.2258(4) 0.72887(15) 0.0482(12) Uani 1 1 d . . . . .
H43A H 0.8953 0.2120 0.7260 0.058 Uiso 1 1 d R U . . .
H43B H 0.9652 0.2994 0.7485 0.058 Uiso 1 1 d R U . . .
H43C H 0.9763 0.1568 0.7459 0.058 Uiso 1 1 d R U . . .
C35 C 0.9496(2) 0.5181(4) 0.55353(16) 0.0383(10) Uani 1 1 d . . . . .
H35 H 0.9857 0.5265 0.5406 0.046 Uiso 1 1 d R U . . .
C58 C 0.5479(2) 0.1735(5) 0.51244(17) 0.0537(12) Uani 1 1 d . . . . .
H58 H 0.5436 0.0944 0.4989 0.064 Uiso 1 1 d R U . . .
C26 C 0.6624(2) -0.2319(4) 0.56394(16) 0.0433(10) Uani 1 1 d . . . . .
H26 H 0.6342 -0.2994 0.5653 0.052 Uiso 1 1 d R U . . .
C55 C 0.5587(4) 0.4042(6) 0.5532(2) 0.093(2) Uani 1 1 d . . . . .
H55 H 0.5618 0.4839 0.5660 0.112 Uiso 1 1 d R U . . .
C57 C 0.5076(3) 0.2067(6) 0.5406(2) 0.0754(17) Uani 1 1 d . . . . .
H57 H 0.4753 0.1497 0.5449 0.090 Uiso 1 1 d R U . . .
C56 C 0.5143(3) 0.3213(7) 0.56111(19) 0.0769(19) Uani 1 1 d . . . . .
H56 H 0.4883 0.3418 0.5808 0.092 Uiso 1 1 d R U . . .
C49 C 0.4259(2) 0.3034(5) 0.33660(17) 0.0547(13) Uani 1 1 d . . . . .
H49 H 0.3979 0.3757 0.3289 0.066 Uiso 1 1 d R U . . .
C50 C 0.3965(2) 0.2002(6) 0.30777(16) 0.0625(16) Uani 1 1 d . . . . .
H50 H 0.3485 0.2014 0.2814 0.075 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ge2 N4 1.845(3) . ?
Ge2 N5 1.855(3) . ?
Ge2 C46 1.985(3) . ?
Ge2 B2 2.371(4) . ?
Ge2 Ge1 2.4427(6) . ?
Ge1 N2 1.860(2) . ?
Ge1 N1 1.860(3) . ?
Ge1 C45 1.988(3) . ?
Ge1 B1 2.374(4) . ?
N5 C31 1.426(4) . ?
N5 B2 1.470(4) . ?
N2 C9 1.427(4) . ?
N2 B1 1.469(4) . ?
N1 C1 1.416(4) . ?
N1 B1 1.471(4) . ?
N4 C23 1.424(4) . ?
N4 B2 1.464(4) . ?
C46 C45 1.337(4) . ?
C46 C53 1.480(4) . ?
N3 B1 1.415(4) . ?
N3 C20 1.475(4) . ?
N3 C17 1.476(4) . ?
C45 C47 1.480(4) . ?
N6 B2 1.409(4) . ?
N6 C42 1.476(4) . ?
N6 C39 1.482(4) . ?
C2 C3 1.402(5) . ?
C2 C1 1.404(4) . ?
C2 C7 1.492(5) . ?
C23 C28 1.399(5) . ?
C23 C24 1.402(5) . ?
C1 C6 1.410(5) . ?
C28 C27 1.390(5) . ?
C28 C30 1.505(5) . ?
C6 C5 1.389(5) . ?
C6 C8 1.505(5) . ?
C14 C13 1.387(5) . ?
C14 C9 1.402(5) . ?
C14 C16 1.504(5) . ?
C5 C4 1.379(5) . ?
C5 H5 0.9295 . ?
C9 C10 1.396(4) . ?
C13 C12 1.377(5) . ?
C13 H13 0.9309 . ?
C10 C11 1.388(5) . ?
C10 C15 1.506(5) . ?
C48 C47 1.387(5) . ?
C48 C49 1.393(5) . ?
C48 H48 0.9304 . ?
C24 C25 1.388(5) . ?
C24 C29 1.505(5) . ?
C47 C52 1.384(5) . ?
C16 H16A 0.9609 . ?
C16 H16B 0.9586 . ?
C16 H16C 0.9604 . ?
C15 H15A 0.9607 . ?
C15 H15B 0.9611 . ?
C15 H15C 0.9606 . ?
C36 C35 1.393(5) . ?
C36 C31 1.405(5) . ?
C36 C38 1.497(5) . ?
C8 H8A 0.9615 . ?
C8 H8B 0.9592 . ?
C8 H8C 0.9597 . ?
C20 C21 1.524(5) . ?
C20 C22 1.527(5) . ?
C20 H20 0.9802 . ?
C31 C32 1.403(5) . ?
C19 C17 1.520(5) . ?
C19 H19A 0.9599 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9582 . ?
C17 C18 1.512(5) . ?
C17 H17 0.9803 . ?
C38 H38A 0.9597 . ?
C38 H38B 0.9612 . ?
C38 H38C 0.9609 . ?
C12 C11 1.365(5) . ?
C12 H12 0.9290 . ?
C53 C54 1.370(6) . ?
C53 C58 1.372(5) . ?
C4 C3 1.376(5) . ?
C4 H4 0.9318 . ?
C11 H11 0.9303 . ?
C7 H7A 0.9598 . ?
C7 H7B 0.9597 . ?
C7 H7C 0.9583 . ?
C32 C33 1.389(5) . ?
C32 C37 1.501(5) . ?
C33 C34 1.383(6) . ?
C33 H33 0.9298 . ?
C3 H3 0.9309 . ?
C54 C55 1.381(6) . ?
C54 H54 0.9300 . ?
C22 H22A 0.9618 . ?
C22 H22B 0.9590 . ?
C22 H22C 0.9600 . ?
C42 C44 1.519(5) . ?
C42 C43 1.526(5) . ?
C42 H42 0.9803 . ?
C41 C39 1.513(5) . ?
C41 H41A 0.9606 . ?
C41 H41B 0.9593 . ?
C41 H41C 0.9589 . ?
C21 H21A 0.9596 . ?
C21 H21B 0.9604 . ?
C21 H21C 0.9618 . ?
C40 C39 1.520(6) . ?
C40 H40A 0.9610 . ?
C40 H40B 0.9610 . ?
C40 H40C 0.9598 . ?
C30 H30A 0.9604 . ?
C30 H30B 0.9596 . ?
C30 H30C 0.9617 . ?
C29 H29A 0.9597 . ?
C29 H29B 0.9597 . ?
C29 H29C 0.9593 . ?
C52 C51 1.381(6) . ?
C52 H52 0.9295 . ?
C37 H37A 0.9606 . ?
C37 H37B 0.9592 . ?
C37 H37C 0.9592 . ?
C34 C35 1.365(6) . ?
C34 H34 0.9307 . ?
C18 H18A 0.9566 . ?
C18 H18B 0.9604 . ?
C18 H18C 0.9606 . ?
C44 H44A 0.9608 . ?
C44 H44B 0.9613 . ?
C44 H44C 0.9593 . ?
C27 C26 1.369(5) . ?
C27 H27 0.9310 . ?
C39 H39 0.9804 . ?
C25 C26 1.385(6) . ?
C25 H25 0.9306 . ?
C51 C50 1.377(7) . ?
C51 H51 0.9302 . ?
C43 H43A 0.9609 . ?
C43 H43B 0.9599 . ?
C43 H43C 0.9596 . ?
C35 H35 0.9318 . ?
C58 C57 1.394(6) . ?
C58 H58 0.9299 . ?
C26 H26 0.9290 . ?
C55 C56 1.338(8) . ?
C55 H55 0.9306 . ?
C57 C56 1.357(8) . ?
C57 H57 0.9306 . ?
C56 H56 0.9333 . ?
C49 C50 1.367(7) . ?
C49 H49 0.9296 . ?
C50 H50 0.9296 . ?

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
N4 Ge2 N5 76.40(12) . . ?
N4 Ge2 C46 117.91(12) . . ?
N5 Ge2 C46 128.64(12) . . ?
N4 Ge2 B2 38.13(12) . . ?
N5 Ge2 B2 38.32(12) . . ?
C46 Ge2 B2 135.47(13) . . ?
N4 Ge2 Ge1 126.93(8) . . ?
N5 Ge2 Ge1 139.98(8) . . ?
C46 Ge2 Ge1 73.46(9) . . ?
B2 Ge2 Ge1 148.96(9) . . ?
N2 Ge1 N1 76.43(11) . . ?
N2 Ge1 C45 131.04(12) . . ?
N1 Ge1 C45 112.84(12) . . ?
N2 Ge1 B1 38.23(12) . . ?
N1 Ge1 B1 38.27(11) . . ?
C45 Ge1 B1 133.39(12) . . ?
N2 Ge1 Ge2 139.85(8) . . ?
N1 Ge1 Ge2 128.09(8) . . ?
C45 Ge1 Ge2 73.71(9) . . ?
B1 Ge1 Ge2 149.79(9) . . ?
C31 N5 B2 134.0(3) . . ?
C31 N5 Ge2 131.4(2) . . ?
B2 N5 Ge2 90.23(19) . . ?
C9 N2 B1 131.5(3) . . ?
C9 N2 Ge1 132.7(2) . . ?
B1 N2 Ge1 90.21(19) . . ?
C1 N1 B1 135.7(3) . . ?
C1 N1 Ge1 121.16(19) . . ?
B1 N1 Ge1 90.15(19) . . ?
C23 N4 B2 135.9(3) . . ?
C23 N4 Ge2 124.2(2) . . ?
B2 N4 Ge2 90.78(19) . . ?
C45 C46 C53 127.5(3) . . ?
C45 C46 Ge2 106.1(2) . . ?
C53 C46 Ge2 126.3(2) . . ?
B1 N3 C20 119.8(3) . . ?
B1 N3 C17 123.9(3) . . ?
C20 N3 C17 115.8(3) . . ?
C46 C45 C47 128.0(3) . . ?
C46 C45 Ge1 105.3(2) . . ?
C47 C45 Ge1 125.9(2) . . ?
B2 N6 C42 120.2(3) . . ?
B2 N6 C39 124.8(3) . . ?
C42 N6 C39 114.7(3) . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 C7 119.9(3) . . ?
C1 C2 C7 121.1(3) . . ?
C28 C23 C24 120.1(3) . . ?
C28 C23 N4 119.4(3) . . ?
C24 C23 N4 120.4(3) . . ?
C2 C1 C6 119.7(3) . . ?
C2 C1 N1 118.3(3) . . ?
C6 C1 N1 121.7(3) . . ?
C27 C28 C23 118.9(3) . . ?
C27 C28 C30 120.0(3) . . ?
C23 C28 C30 121.1(3) . . ?
C5 C6 C1 119.0(3) . . ?
C5 C6 C8 119.4(3) . . ?
C1 C6 C8 121.5(3) . . ?
C13 C14 C9 118.6(3) . . ?
C13 C14 C16 120.5(3) . . ?
C9 C14 C16 120.9(3) . . ?
C4 C5 C6 121.5(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.3 . . ?
C10 C9 C14 120.0(3) . . ?
C10 C9 N2 119.2(3) . . ?
C14 C9 N2 120.8(3) . . ?
N6 B2 N4 130.0(3) . . ?
N6 B2 N5 127.4(3) . . ?
N4 B2 N5 102.5(3) . . ?
N6 B2 Ge2 175.0(3) . . ?
N4 B2 Ge2 51.09(15) . . ?
N5 B2 Ge2 51.45(15) . . ?
C12 C13 C14 121.4(3) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C11 C10 C9 119.1(3) . . ?
C11 C10 C15 120.2(3) . . ?
C9 C10 C15 120.7(3) . . ?
C47 C48 C49 119.5(4) . . ?
C47 C48 H48 120.3 . . ?
C49 C48 H48 120.2 . . ?
C25 C24 C23 118.9(3) . . ?
C25 C24 C29 119.4(3) . . ?
C23 C24 C29 121.7(3) . . ?
C52 C47 C48 118.9(3) . . ?
C52 C47 C45 120.8(3) . . ?
C48 C47 C45 120.2(3) . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.3 . . ?
H16A C16 H16B 109.6 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.3 . . ?
H16B C16 H16C 109.6 . . ?
C10 C15 H15A 109.6 . . ?
C10 C15 H15B 109.6 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.3 . . ?
C35 C36 C31 118.8(3) . . ?
C35 C36 C38 120.4(3) . . ?
C31 C36 C38 120.8(3) . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.6 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.3 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C20 C21 113.7(3) . . ?
N3 C20 C22 111.7(3) . . ?
C21 C20 C22 111.3(3) . . ?
N3 C20 H20 106.5 . . ?
C21 C20 H20 106.8 . . ?
C22 C20 H20 106.2 . . ?
C32 C31 C36 120.1(3) . . ?
C32 C31 N5 119.8(3) . . ?
C36 C31 N5 120.1(3) . . ?
C17 C19 H19A 109.4 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C17 C18 111.9(3) . . ?
N3 C17 C19 114.1(3) . . ?
C18 C17 C19 111.2(3) . . ?
N3 C17 H17 106.3 . . ?
C18 C17 H17 106.3 . . ?
C19 C17 H17 106.5 . . ?
C36 C38 H38A 109.3 . . ?
C36 C38 H38B 109.4 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.7 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.3 . . ?
C11 C12 C13 119.6(3) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.3 . . ?
C54 C53 C58 118.1(4) . . ?
C54 C53 C46 120.8(4) . . ?
C58 C53 C46 121.0(3) . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.4 . . ?
C12 C11 C10 121.2(4) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C2 C7 H7A 109.6 . . ?
C2 C7 H7B 109.1 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.6 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C33 C32 C31 118.8(3) . . ?
C33 C32 C37 120.1(3) . . ?
C31 C32 C37 121.0(3) . . ?
C34 C33 C32 121.1(4) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.6 . . ?
C4 C3 C2 121.1(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.4 . . ?
C53 C54 C55 121.1(5) . . ?
C53 C54 H54 119.2 . . ?
C55 C54 H54 119.7 . . ?
C20 C22 H22A 110.0 . . ?
C20 C22 H22B 109.1 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.2 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.6 . . ?
N6 C42 C44 113.2(3) . . ?
N6 C42 C43 111.8(3) . . ?
C44 C42 C43 111.3(3) . . ?
N6 C42 H42 106.7 . . ?
C44 C42 H42 106.8 . . ?
C43 C42 H42 106.6 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.6 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.3 . . ?
H41A C41 H41C 109.4 . . ?
H41B C41 H41C 109.6 . . ?
N3 B1 N2 127.1(3) . . ?
N3 B1 N1 129.7(3) . . ?
N2 B1 N1 103.0(3) . . ?
N3 B1 Ge1 174.2(3) . . ?
N2 B1 Ge1 51.55(15) . . ?
N1 B1 Ge1 51.58(15) . . ?
C20 C21 H21A 109.6 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.3 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C39 C40 H40A 109.4 . . ?
C39 C40 H40B 109.7 . . ?
H40A C40 H40B 109.4 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.4 . . ?
H40B C40 H40C 109.4 . . ?
C28 C30 H30A 109.4 . . ?
C28 C30 H30B 109.4 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.8 . . ?
H30A C30 H30C 109.3 . . ?
H30B C30 H30C 109.3 . . ?
C24 C29 H29A 109.4 . . ?
C24 C29 H29B 109.6 . . ?
H29A C29 H29B 109.4 . . ?
C24 C29 H29C 109.4 . . ?
H29A C29 H29C 109.6 . . ?
H29B C29 H29C 109.5 . . ?
C51 C52 C47 120.9(4) . . ?
C51 C52 H52 119.5 . . ?
C47 C52 H52 119.6 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.4 . . ?
H37A C37 H37B 109.6 . . ?
C32 C37 H37C 109.2 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.6 . . ?
C35 C34 C33 119.8(4) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 120.4 . . ?
C17 C18 H18A 109.3 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.7 . . ?
H18A C18 H18C 109.6 . . ?
H18B C18 H18C 109.4 . . ?
C42 C44 H44A 109.6 . . ?
C42 C44 H44B 109.7 . . ?
H44A C44 H44B 109.4 . . ?
C42 C44 H44C 108.9 . . ?
H44A C44 H44C 109.6 . . ?
H44B C44 H44C 109.6 . . ?
C26 C27 C28 121.6(4) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 H27 119.3 . . ?
N6 C39 C41 111.5(3) . . ?
N6 C39 C40 114.1(3) . . ?
C41 C39 C40 112.1(4) . . ?
N6 C39 H39 106.2 . . ?
C41 C39 H39 106.1 . . ?
C40 C39 H39 106.2 . . ?
C26 C25 C24 121.3(4) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.4 . . ?
C50 C51 C52 120.2(5) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C42 C43 H43A 109.4 . . ?
C42 C43 H43B 109.7 . . ?
H43A C43 H43B 109.4 . . ?
C42 C43 H43C 109.3 . . ?
H43A C43 H43C 109.4 . . ?
H43B C43 H43C 109.5 . . ?
C34 C35 C36 121.4(4) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.1 . . ?
C53 C58 C57 119.8(5) . . ?
C53 C58 H58 119.9 . . ?
C57 C58 H58 120.3 . . ?
C27 C26 C25 119.2(4) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C56 C55 C54 120.6(6) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.6 . . ?
C56 C57 C58 120.8(5) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 H57 119.3 . . ?
C55 C56 C57 119.5(5) . . ?
C55 C56 H56 120.3 . . ?
C57 C56 H56 120.1 . . ?
C50 C49 C48 121.2(5) . . ?
C50 C49 H49 119.3 . . ?
C48 C49 H49 119.5 . . ?
C49 C50 C51 119.4(4) . . ?
C49 C50 H50 120.5 . . ?
C51 C50 H50 120.2 . . ?

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.197 0.222 0.785 43 3 ' '
2 0.052 0.150 0.486 7 0 ' '
3 0.197 0.278 0.285 43 3 ' '
4 0.558 0.172 0.655 11 1 ' '
5 0.558 0.328 0.155 11 1 ' '
6 0.052 0.350 0.986 7 0 ' '
7 0.803 0.722 0.715 43 3 ' '
8 0.948 0.650 0.014 7 0 ' '
9 0.803 0.778 0.215 43 3 ' '
10 0.442 0.672 0.845 11 1 ' '
11 0.442 0.828 0.345 11 1 ' '
12 0.948 0.850 0.514 7 0 ' '
_platon_squeeze_details          ?


_refine_diff_density_max         0.485
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.087
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1a
_database_code_depnum_ccdc_archive 'CCDC 1533464'
_audit_update_record             
;
2017-02-17 deposited with the CCDC.
2017-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H70 B2 Ge2 N6'
_chemical_formula_sum            'C48 H70 B2 Ge2 N6'
_chemical_formula_weight         897.90

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'
B B 0.0013 0.0007 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   10.1640(12)
_cell_length_b                   21.9981(17)
_cell_length_c                   23.169(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.354(12)
_cell_angle_gamma                90
_cell_volume                     4791.0(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    34786
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_F_000             1896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    1.293
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.196
0 0 1 0.112
-1 0 1 0.138
1 0 -1 0.218
0 1 -1 0.093
0 -1 1 0.059
0 -1 0 0.223
-1 0 -1 0.194
1 0 1 0.202


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            34717
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.851
_diffrn_reflns_theta_max         27.200
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             10461
_reflns_number_gt                8045
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0178P)²+10.1385P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10461
_refine_ls_number_parameters     592
_refine_ls_number_restraints     694
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1014
_refine_ls_wR_factor_gt          0.0835
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_restrained_S_all      3.191
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Ge2 Ge 0.80424(3) 0.45836(2) 0.27432(2) 0.01777(8) Uani 1 1 d . U . . .
Ge1 Ge 0.96095(3) 0.38261(2) 0.34405(2) 0.01686(8) Uani 1 1 d . U . . .
C13 C 1.1423(4) 0.28015(16) 0.19726(17) 0.0375(8) Uani 1 1 d . U . . .
H13 H 1.2128 0.2921 0.1832 0.045 Uiso 1 1 d R U . . .
N2 N 1.0344(3) 0.30905(11) 0.33082(11) 0.0194(5) Uani 1 1 d . U . . .
N1 N 0.9612(3) 0.33437(11) 0.40973(11) 0.0216(5) Uani 1 1 d . U . . .
N4 N 0.6415(3) 0.50044(11) 0.26905(11) 0.0215(5) Uani 1 1 d . U . . .
C12 C 1.0388(4) 0.24064(17) 0.16191(17) 0.0392(9) Uani 1 1 d . U . . .
H12 H 1.0400 0.2254 0.1247 0.047 Uiso 1 1 d R U . . .
C46 C 0.9945(3) 0.49611(13) 0.30991(14) 0.0206(6) Uani 1 1 d . U . . .
N6 N 0.4392(3) 0.50341(12) 0.15861(13) 0.0275(6) Uani 1 1 d . U . . .
C45 C 1.0774(3) 0.45634(13) 0.35187(14) 0.0200(6) Uani 1 1 d . U . . .
N5 N 0.6870(3) 0.45317(11) 0.19040(11) 0.0205(5) Uani 1 1 d . U . . .
C2 C 0.7604(4) 0.31742(14) 0.44143(15) 0.0262(7) Uani 1 1 d . U . . .
C9 C 1.0370(3) 0.28541(13) 0.27424(14) 0.0208(6) Uani 1 1 d . U . . .
N3 N 1.0830(3) 0.22891(11) 0.41903(12) 0.0231(5) Uani 1 1 d . U . . .
C10 C 0.9291(3) 0.24571(13) 0.23780(15) 0.0243(6) Uani 1 1 d . U . . .
C14 C 1.1448(4) 0.30316(14) 0.25386(15) 0.0270(7) Uani 1 1 d . U . . .
C28 C 0.5823(3) 0.52370(14) 0.35886(14) 0.0219(6) Uani 1 1 d . U . . .
C1 C 0.8929(3) 0.34498(13) 0.45168(14) 0.0206(6) Uani 1 1 d . U . . .
C23 C 0.6162(3) 0.54412(13) 0.30883(14) 0.0202(6) Uani 1 1 d . U . . .
B1 B 1.0265(4) 0.28417(14) 0.38831(15) 0.0177(6) Uani 1 1 d . U . . .
B2 B 0.5752(4) 0.48747(15) 0.20205(16) 0.0217(7) Uani 1 1 d . U . . .
C48 C 1.0384(4) 0.55674(15) 0.29366(16) 0.0327(8) Uani 1 1 d . U . . .
H48A H 1.0003 0.5884 0.3113 0.039 Uiso 1 1 d R U . . .
H48B H 1.0031 0.5614 0.2491 0.039 Uiso 1 1 d R U . . .
H48C H 1.1403 0.5592 0.3105 0.039 Uiso 1 1 d R U . . .
C6 C 0.9519(3) 0.38607(14) 0.50118(14) 0.0256(7) Uani 1 1 d . U . . .
C27 C 0.5479(3) 0.56587(16) 0.39550(16) 0.0296(7) Uani 1 1 d . U . . .
H27 H 0.5238 0.5526 0.4283 0.036 Uiso 1 1 d R U . . .
C4 C 0.7507(4) 0.37064(17) 0.53108(17) 0.0369(8) Uani 1 1 d . U . . .
H4 H 0.7043 0.3787 0.5580 0.044 Uiso 1 1 d R U . . .
C30 C 0.5855(4) 0.45677(15) 0.37356(16) 0.0305(7) Uani 1 1 d . U . . .
H30A H 0.5485 0.4506 0.4056 0.037 Uiso 1 1 d R U . . .
H30B H 0.6816 0.4422 0.3878 0.037 Uiso 1 1 d R U . . .
H30C H 0.5281 0.4350 0.3367 0.037 Uiso 1 1 d R U . . .
C24 C 0.6239(3) 0.60643(14) 0.29820(15) 0.0265(7) Uani 1 1 d . U . . .
C7 C 0.6922(4) 0.27572(18) 0.38713(18) 0.0394(9) Uani 1 1 d . U . . .
H7A H 0.6694 0.2981 0.3490 0.047 Uiso 1 1 d R U . . .
H7B H 0.6067 0.2590 0.3890 0.047 Uiso 1 1 d R U . . .
H7C H 0.7568 0.2434 0.3885 0.047 Uiso 1 1 d R U . . .
C3 C 0.6924(4) 0.33082(16) 0.48186(17) 0.0335(8) Uani 1 1 d . U . . .
H3 H 0.6054 0.3126 0.4754 0.040 Uiso 1 1 d R U . . .
C26 C 0.5499(4) 0.62721(16) 0.38385(17) 0.0349(8) Uani 1 1 d . U . . .
H26 H 0.5246 0.6552 0.4079 0.042 Uiso 1 1 d R U . . .
C5 C 0.8789(4) 0.39799(16) 0.54009(16) 0.0333(8) Uani 1 1 d . U . . .
H5 H 0.9174 0.4253 0.5729 0.040 Uiso 1 1 d R U . . .
C8 C 1.0891(4) 0.41798(18) 0.51152(17) 0.0379(8) Uani 1 1 d . U . . .
H8A H 1.0704 0.4536 0.4857 0.045 Uiso 1 1 d R U . . .
H8B H 1.1507 0.3912 0.5007 0.045 Uiso 1 1 d R U . . .
H8C H 1.1341 0.4296 0.5545 0.045 Uiso 1 1 d R U . . .
C25 C 0.5894(4) 0.64723(15) 0.33620(17) 0.0344(8) Uani 1 1 d . U . . .
H25 H 0.5928 0.6887 0.3292 0.041 Uiso 1 1 d R U . . .
C11 C 0.9327(4) 0.22345(15) 0.18217(16) 0.0340(8) Uani 1 1 d . U . . .
H11 H 0.8622 0.1968 0.1581 0.041 Uiso 1 1 d R U . . .
C15 C 0.8103(4) 0.22785(16) 0.25807(17) 0.0345(8) Uani 1 1 d . U . . .
H15A H 0.7475 0.2002 0.2282 0.041 Uiso 1 1 d R U . . .
H15B H 0.7584 0.2634 0.2608 0.041 Uiso 1 1 d R U . . .
H15C H 0.8494 0.2085 0.2982 0.041 Uiso 1 1 d R U . . .
C47 C 1.2320(3) 0.46427(15) 0.39307(16) 0.0301(7) Uani 1 1 d . U . . .
H47A H 1.2794 0.4870 0.3713 0.036 Uiso 1 1 d R U . . .
H47B H 1.2756 0.4250 0.4040 0.036 Uiso 1 1 d R U . . .
H47C H 1.2393 0.4857 0.4303 0.036 Uiso 1 1 d R U . . .
C16 C 1.2601(4) 0.34619(17) 0.29128(18) 0.0383(9) Uani 1 1 d . U . . .
H16A H 1.3377 0.3440 0.2773 0.046 Uiso 1 1 d R U . . .
H16B H 1.2933 0.3354 0.3346 0.046 Uiso 1 1 d R U . . .
H16C H 1.2229 0.3868 0.2857 0.046 Uiso 1 1 d R U . . .
C29 C 0.6666(4) 0.62961(16) 0.24685(18) 0.0385(9) Uani 1 1 d . U . . .
H29A H 0.5982 0.6167 0.2072 0.046 Uiso 1 1 d R U . . .
H29B H 0.7586 0.6138 0.2523 0.046 Uiso 1 1 d R U . . .
H29C H 0.6704 0.6732 0.2483 0.046 Uiso 1 1 d R U . . .
C31 C 0.6778(17) 0.4109(5) 0.1439(7) 0.019(2) Uani 0.395(5) 1 d D U P A 1
C32 C 0.6057(15) 0.3557(5) 0.1405(5) 0.0234(13) Uani 0.395(5) 1 d D U P A 1
C33 C 0.6077(12) 0.3114(5) 0.0973(5) 0.0345(14) Uani 0.395(5) 1 d D U P A 1
H33 H 0.5575 0.2753 0.0933 0.041 Uiso 0.395(5) 1 calc R U P A 1
C34 C 0.6858(13) 0.3223(5) 0.0604(6) 0.0438(15) Uani 0.395(5) 1 d D U P A 1
H34 H 0.6915 0.2925 0.0330 0.053 Uiso 0.395(5) 1 calc R U P A 1
C35 C 0.7539(14) 0.3762(6) 0.0642(6) 0.0496(17) Uani 0.395(5) 1 d D U P A 1
H35 H 0.8005 0.3833 0.0373 0.060 Uiso 0.395(5) 1 calc R U P A 1
C36 C 0.7565(14) 0.4208(5) 0.1067(5) 0.0339(14) Uani 0.395(5) 1 d D U P A 1
C37 C 0.5262(17) 0.3451(7) 0.1821(7) 0.0328(14) Uani 0.395(5) 1 d D U P A 1
H37A H 0.4808 0.3060 0.1731 0.049 Uiso 0.395(5) 1 calc R U P A 1
H37B H 0.4554 0.3761 0.1750 0.049 Uiso 0.395(5) 1 calc R U P A 1
H37C H 0.5912 0.3463 0.2248 0.049 Uiso 0.395(5) 1 calc R U P A 1
C38 C 0.8406(18) 0.4787(6) 0.1137(8) 0.063(2) Uani 0.395(5) 1 d D U P A 1
H38A H 0.8290 0.5036 0.1454 0.095 Uiso 0.395(5) 1 calc R U P A 1
H38B H 0.8070 0.5003 0.0748 0.095 Uiso 0.395(5) 1 calc R U P A 1
H38C H 0.9394 0.4690 0.1253 0.095 Uiso 0.395(5) 1 calc R U P A 1
C31A C 0.6803(11) 0.3982(4) 0.1547(4) 0.0197(18) Uani 0.605(5) 1 d D U P A 2
C32A C 0.5936(9) 0.3494(3) 0.1575(3) 0.0234(13) Uani 0.605(5) 1 d D U P A 2
C33A C 0.5811(8) 0.3003(3) 0.1174(3) 0.0345(14) Uani 0.605(5) 1 d D U P A 2
H33A H 0.5236 0.2676 0.1179 0.041 Uiso 0.605(5) 1 calc R U P A 2
C34A C 0.6525(8) 0.2994(3) 0.0771(3) 0.0438(15) Uani 0.605(5) 1 d D U P A 2
H34A H 0.6400 0.2669 0.0498 0.053 Uiso 0.605(5) 1 calc R U P A 2
C35A C 0.7409(9) 0.3459(4) 0.0772(4) 0.0496(17) Uani 0.605(5) 1 d D U P A 2
H35A H 0.7909 0.3442 0.0509 0.060 Uiso 0.605(5) 1 calc R U P A 2
C36A C 0.7575(8) 0.3960(3) 0.1160(3) 0.0339(14) Uani 0.605(5) 1 d D U P A 2
C37A C 0.5153(10) 0.3486(4) 0.2005(4) 0.0328(14) Uani 0.605(5) 1 d D U P A 2
H37D H 0.5350 0.3854 0.2246 0.049 Uiso 0.605(5) 1 calc R U P A 2
H37E H 0.5457 0.3143 0.2280 0.049 Uiso 0.605(5) 1 calc R U P A 2
H37F H 0.4150 0.3457 0.1766 0.049 Uiso 0.605(5) 1 calc R U P A 2
C38A C 0.8579(11) 0.4466(4) 0.1169(5) 0.063(2) Uani 0.605(5) 1 d D U P A 2
H38D H 0.9034 0.4373 0.0885 0.095 Uiso 0.605(5) 1 calc R U P A 2
H38E H 0.9287 0.4509 0.1583 0.095 Uiso 0.605(5) 1 calc R U P A 2
H38F H 0.8056 0.4839 0.1046 0.095 Uiso 0.605(5) 1 calc R U P A 2
C17 C 1.0511(8) 0.2148(4) 0.4807(4) 0.0337(15) Uani 0.5 1 d D U P B 1
H17 H 0.9757 0.2421 0.4816 0.040 Uiso 0.5 1 calc R U P B 1
C18 C 0.9988(10) 0.1483(3) 0.4772(4) 0.0438(16) Uani 0.5 1 d D U P B 1
H18A H 0.9131 0.1432 0.4408 0.066 Uiso 0.5 1 calc R U P B 1
H18B H 0.9803 0.1390 0.5139 0.066 Uiso 0.5 1 calc R U P B 1
H18C H 1.0707 0.1213 0.4746 0.066 Uiso 0.5 1 calc R U P B 1
C19 C 1.1884(10) 0.2281(4) 0.5377(4) 0.0454(16) Uani 0.5 1 d D U P B 1
H19A H 1.2150 0.2698 0.5368 0.068 Uiso 0.5 1 calc R U P B 1
H19B H 1.2634 0.2022 0.5365 0.068 Uiso 0.5 1 calc R U P B 1
H19C H 1.1723 0.2205 0.5753 0.068 Uiso 0.5 1 calc R U P B 1
C20A C 1.1669(8) 0.1910(4) 0.3885(4) 0.0280(14) Uani 0.5 1 d D U P B 2
H20A H 1.1278 0.2064 0.3455 0.034 Uiso 0.5 1 calc R U P B 2
C21 C 1.1233(10) 0.1474(3) 0.3568(4) 0.0412(16) Uani 0.5 1 d D U P B 1
H21A H 1.0460 0.1253 0.3610 0.062 Uiso 0.5 1 calc R U P B 1
H21B H 1.1933 0.1194 0.3544 0.062 Uiso 0.5 1 calc R U P B 1
H21C H 1.0882 0.1716 0.3196 0.062 Uiso 0.5 1 calc R U P B 1
C22 C 1.3160(12) 0.2281(5) 0.4131(8) 0.043(2) Uani 0.5 1 d D U P B 1
H22A H 1.3519 0.2530 0.4498 0.065 Uiso 0.5 1 calc R U P B 1
H22B H 1.2836 0.2536 0.3767 0.065 Uiso 0.5 1 calc R U P B 1
H22C H 1.3903 0.2019 0.4117 0.065 Uiso 0.5 1 calc R U P B 1
C18A C 0.9988(9) 0.1777(4) 0.4917(4) 0.0438(16) Uani 0.5 1 d D U P B 2
H18D H 0.9482 0.1540 0.4552 0.066 Uiso 0.5 1 calc R U P B 2
H18E H 0.9335 0.2042 0.5004 0.066 Uiso 0.5 1 calc R U P B 2
H18F H 1.0429 0.1511 0.5266 0.066 Uiso 0.5 1 calc R U P B 2
C19A C 1.2082(10) 0.2562(4) 0.5297(4) 0.0454(16) Uani 0.5 1 d D U P B 2
H19D H 1.2712 0.2761 0.5136 0.068 Uiso 0.5 1 calc R U P B 2
H19E H 1.2628 0.2330 0.5660 0.068 Uiso 0.5 1 calc R U P B 2
H19F H 1.1532 0.2862 0.5408 0.068 Uiso 0.5 1 calc R U P B 2
C20 C 1.1921(9) 0.1896(4) 0.4146(3) 0.0280(14) Uani 0.5 1 d D U P B 1
H20 H 1.2272 0.1641 0.4520 0.034 Uiso 0.5 1 calc R U P B 1
C22A C 1.3200(10) 0.2068(5) 0.4077(8) 0.043(2) Uani 0.5 1 d D U P B 2
H22D H 1.3317 0.2500 0.4133 0.065 Uiso 0.5 1 calc R U P B 2
H22E H 1.3530 0.1940 0.3759 0.065 Uiso 0.5 1 calc R U P B 2
H22F H 1.3740 0.1867 0.4462 0.065 Uiso 0.5 1 calc R U P B 2
C39 C 0.3333(10) 0.5205(5) 0.1876(5) 0.0405(19) Uani 0.526(4) 1 d D U P C 1
H39 H 0.3800 0.5138 0.2326 0.049 Uiso 0.526(4) 1 calc R U P C 1
C40 C 0.297(4) 0.5881(5) 0.1780(19) 0.057(4) Uani 0.526(4) 1 d D U P C 1
H40A H 0.3826 0.6117 0.1927 0.085 Uiso 0.526(4) 1 calc R U P C 1
H40B H 0.2386 0.5992 0.2008 0.085 Uiso 0.526(4) 1 calc R U P C 1
H40C H 0.2453 0.5960 0.1344 0.085 Uiso 0.526(4) 1 calc R U P C 1
C41 C 0.2019(8) 0.4814(4) 0.1646(4) 0.0486(14) Uani 0.526(4) 1 d D U P C 1
H41A H 0.2288 0.4396 0.1644 0.073 Uiso 0.526(4) 1 calc R U P C 1
H41B H 0.1423 0.4934 0.1230 0.073 Uiso 0.526(4) 1 calc R U P C 1
H41C H 0.1508 0.4862 0.1917 0.073 Uiso 0.526(4) 1 calc R U P C 1
C42 C 0.3946(19) 0.5056(5) 0.0936(6) 0.0349(19) Uani 0.526(4) 1 d D U P C 1
H42 H 0.3082 0.5306 0.0790 0.042 Uiso 0.526(4) 1 calc R U P C 1
C43 C 0.3524(16) 0.4453(5) 0.0595(9) 0.042(3) Uani 0.526(4) 1 d D U P C 1
H43A H 0.2853 0.4250 0.0729 0.063 Uiso 0.526(4) 1 calc R U P C 1
H43B H 0.4353 0.4204 0.0687 0.063 Uiso 0.526(4) 1 calc R U P C 1
H43C H 0.3098 0.4526 0.0153 0.063 Uiso 0.526(4) 1 calc R U P C 1
C44 C 0.5003(9) 0.5391(4) 0.0737(4) 0.0516(15) Uani 0.526(4) 1 d D U P C 1
H44A H 0.5245 0.5772 0.0955 0.077 Uiso 0.526(4) 1 calc R U P C 1
H44B H 0.4589 0.5465 0.0295 0.077 Uiso 0.526(4) 1 calc R U P C 1
H44C H 0.5846 0.5149 0.0833 0.077 Uiso 0.526(4) 1 calc R U P C 1
C39A C 0.3085(13) 0.5208(5) 0.1657(5) 0.0405(19) Uani 0.474(4) 1 d D U P C 2
H39A H 0.2316 0.5164 0.1246 0.049 Uiso 0.474(4) 1 calc R U P C 2
C40A C 0.298(5) 0.5854(6) 0.188(2) 0.057(4) Uani 0.474(4) 1 d D U P C 2
H40D H 0.3186 0.6142 0.1615 0.085 Uiso 0.474(4) 1 calc R U P C 2
H40E H 0.3662 0.5902 0.2302 0.085 Uiso 0.474(4) 1 calc R U P C 2
H40F H 0.2043 0.5923 0.1871 0.085 Uiso 0.474(4) 1 calc R U P C 2
C41A C 0.2789(9) 0.4763(4) 0.2087(4) 0.0486(14) Uani 0.474(4) 1 d D U P C 2
H41D H 0.2951 0.4357 0.1977 0.073 Uiso 0.474(4) 1 calc R U P C 2
H41E H 0.1818 0.4803 0.2047 0.073 Uiso 0.474(4) 1 calc R U P C 2
H41F H 0.3410 0.4845 0.2510 0.073 Uiso 0.474(4) 1 calc R U P C 2
C42A C 0.419(2) 0.5032(5) 0.0876(7) 0.0349(19) Uani 0.474(4) 1 d D U P C 2
H42A H 0.5109 0.4915 0.0865 0.042 Uiso 0.474(4) 1 calc R U P C 2
C43A C 0.3130(18) 0.4555(6) 0.0500(10) 0.042(3) Uani 0.474(4) 1 d D U P C 2
H43D H 0.3373 0.4169 0.0708 0.063 Uiso 0.474(4) 1 calc R U P C 2
H43E H 0.3159 0.4524 0.0092 0.063 Uiso 0.474(4) 1 calc R U P C 2
H43F H 0.2191 0.4670 0.0464 0.063 Uiso 0.474(4) 1 calc R U P C 2
C44A C 0.3852(10) 0.5652(4) 0.0577(4) 0.0516(15) Uani 0.474(4) 1 d D U P C 2
H44D H 0.4519 0.5944 0.0836 0.077 Uiso 0.474(4) 1 calc R U P C 2
H44E H 0.2905 0.5767 0.0530 0.077 Uiso 0.474(4) 1 calc R U P C 2
H44F H 0.3917 0.5640 0.0174 0.077 Uiso 0.474(4) 1 calc R U P C 2
C17A C 1.1102(9) 0.2147(4) 0.4808(4) 0.0337(15) Uani 0.5 1 d D U P B 2
H17A H 1.1784 0.1818 0.4853 0.040 Uiso 0.5 1 calc R U P B 2
C21A C 1.1323(11) 0.1257(4) 0.3786(4) 0.0412(16) Uani 0.5 1 d . U P B 2
H21D H 1.0319 0.1201 0.3673 0.062 Uiso 0.5 1 calc R U P B 2
H21E H 1.1833 0.1038 0.4164 0.062 Uiso 0.5 1 calc R U P B 2
H21F H 1.1593 0.1107 0.3458 0.062 Uiso 0.5 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ge2 N5 1.858(2) . ?
Ge2 N4 1.858(2) . ?
Ge2 C46 1.974(3) . ?
Ge2 B2 2.381(4) . ?
Ge2 Ge1 2.4426(5) . ?
Ge1 N1 1.854(2) . ?
Ge1 N2 1.856(2) . ?
Ge1 C45 1.975(3) . ?
Ge1 B1 2.380(3) . ?
C13 C12 1.370(5) . ?
C13 C14 1.397(5) . ?
C13 H13 0.9300 . ?
N2 C9 1.420(4) . ?
N2 B1 1.470(4) . ?
N1 C1 1.412(4) . ?
N1 B1 1.468(4) . ?
N4 C23 1.421(4) . ?
N4 B2 1.466(4) . ?
C12 C11 1.383(5) . ?
C12 H12 0.9299 . ?
C46 C45 1.341(4) . ?
C46 C48 1.499(4) . ?
N6 C42 1.399(12) . ?
N6 B2 1.410(4) . ?
N6 C39A 1.450(12) . ?
N6 C39 1.516(11) . ?
N6 C42A 1.579(13) . ?
C45 C47 1.506(4) . ?
N5 C31 1.399(12) . ?
N5 C31A 1.451(8) . ?
N5 B2 1.472(4) . ?
C2 C3 1.391(5) . ?
C2 C1 1.413(4) . ?
C2 C7 1.497(5) . ?
C9 C14 1.403(4) . ?
C9 C10 1.405(4) . ?
N3 C17A 1.387(8) . ?
N3 B1 1.415(4) . ?
N3 C20 1.440(9) . ?
N3 C20A 1.543(9) . ?
N3 C17 1.610(8) . ?
C10 C11 1.392(5) . ?
C10 C15 1.505(5) . ?
C14 C16 1.500(5) . ?
C28 C27 1.389(4) . ?
C28 C23 1.403(4) . ?
C28 C30 1.509(4) . ?
C1 C6 1.403(4) . ?
C23 C24 1.400(4) . ?
C48 H48A 0.9599 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9601 . ?
C6 C5 1.393(4) . ?
C6 C8 1.497(5) . ?
C27 C26 1.378(5) . ?
C27 H27 0.9300 . ?
C4 C5 1.377(5) . ?
C4 C3 1.380(5) . ?
C4 H4 0.9301 . ?
C30 H30A 0.9601 . ?
C30 H30B 0.9599 . ?
C30 H30C 0.9600 . ?
C24 C25 1.392(4) . ?
C24 C29 1.502(5) . ?
C7 H7A 0.9599 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C3 H3 0.9300 . ?
C26 C25 1.383(5) . ?
C26 H26 0.9300 . ?
C5 H5 0.9300 . ?
C8 H8A 0.9601 . ?
C8 H8B 0.9599 . ?
C8 H8C 0.9599 . ?
C25 H25 0.9300 . ?
C11 H11 0.9301 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9599 . ?
C15 H15C 0.9601 . ?
C47 H47A 0.9601 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C16 H16A 0.9601 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9599 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9602 . ?
C31 C36 1.397(8) . ?
C31 C32 1.406(9) . ?
C32 C33 1.402(8) . ?
C32 C37 1.493(9) . ?
C33 C34 1.390(11) . ?
C33 H33 0.9300 . ?
C34 C35 1.358(12) . ?
C34 H34 0.9300 . ?
C35 C36 1.384(9) . ?
C35 H35 0.9300 . ?
C36 C38 1.507(10) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C31A C32A 1.407(7) . ?
C31A C36A 1.399(7) . ?
C32A C33A 1.397(6) . ?
C32A C37A 1.493(7) . ?
C33A C34A 1.385(9) . ?
C33A H33A 0.9300 . ?
C34A C35A 1.361(10) . ?
C34A H34A 0.9300 . ?
C35A C36A 1.391(8) . ?
C35A H35A 0.9300 . ?
C36A C38A 1.506(9) . ?
C37A H37D 0.9600 . ?
C37A H37E 0.9600 . ?
C37A H37F 0.9600 . ?
C38A H38D 0.9600 . ?
C38A H38E 0.9600 . ?
C38A H38F 0.9600 . ?
C17 C19 1.541(8) . ?
C17 C18 1.550(8) . ?
C17 H17 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20A C21A 1.476(12) . ?
C20A C22A 1.488(6) . ?
C20A H20A 0.9800 . ?
C21 C20 1.559(8) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C20 1.529(8) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C18A C17A 1.492(7) . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C19A C17A 1.500(8) . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?
C20 H20 0.9800 . ?
C22A H22D 0.9600 . ?
C22A H22E 0.9600 . ?
C22A H22F 0.9600 . ?
C39 C41 1.506(9) . ?
C39 C40 1.529(12) . ?
C39 H39 0.9800 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C44 1.512(11) . ?
C42 C43 1.520(9) . ?
C42 H42 0.9800 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C39A C41A 1.507(9) . ?
C39A C40A 1.530(12) . ?
C39A H39A 0.9800 . ?
C40A H40D 0.9600 . ?
C40A H40E 0.9600 . ?
C40A H40F 0.9600 . ?
C41A H41D 0.9600 . ?
C41A H41E 0.9600 . ?
C41A H41F 0.9600 . ?
C42A C44A 1.509(13) . ?
C42A C43A 1.517(10) . ?
C42A H42A 0.9800 . ?
C43A H43D 0.9600 . ?
C43A H43E 0.9600 . ?
C43A H43F 0.9600 . ?
C44A H44D 0.9600 . ?
C44A H44E 0.9600 . ?
C44A H44F 0.9600 . ?
C17A H17A 0.9800 . ?
C21A H21D 0.9600 . ?
C21A H21E 0.9600 . ?
C21A H21F 0.9600 . ?

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
N5 Ge2 N4 76.20(11) . . ?
N5 Ge2 C46 126.83(12) . . ?
N4 Ge2 C46 121.60(12) . . ?
N5 Ge2 B2 38.20(11) . . ?
N4 Ge2 B2 38.01(11) . . ?
C46 Ge2 B2 136.15(12) . . ?
N5 Ge2 Ge1 130.36(8) . . ?
N4 Ge2 Ge1 136.33(8) . . ?
C46 Ge2 Ge1 73.85(9) . . ?
B2 Ge2 Ge1 149.99(8) . . ?
N1 Ge1 N2 76.19(10) . . ?
N1 Ge1 C45 125.51(12) . . ?
N2 Ge1 C45 117.81(11) . . ?
N1 Ge1 B1 38.08(11) . . ?
N2 Ge1 B1 38.14(10) . . ?
C45 Ge1 B1 130.37(12) . . ?
N1 Ge1 Ge2 136.91(8) . . ?
N2 Ge1 Ge2 133.45(8) . . ?
C45 Ge1 Ge2 73.61(9) . . ?
B1 Ge1 Ge2 155.63(8) . . ?
C12 C13 C14 121.8(3) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.0 . . ?
C9 N2 B1 136.6(2) . . ?
C9 N2 Ge1 128.45(19) . . ?
B1 N2 Ge1 90.63(17) . . ?
C1 N1 B1 139.5(2) . . ?
C1 N1 Ge1 128.49(19) . . ?
B1 N1 Ge1 90.75(17) . . ?
C23 N4 B2 134.0(3) . . ?
C23 N4 Ge2 132.1(2) . . ?
B2 N4 Ge2 90.67(19) . . ?
C13 C12 C11 119.4(3) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.2 . . ?
C45 C46 C48 126.7(3) . . ?
C45 C46 Ge2 105.9(2) . . ?
C48 C46 Ge2 127.4(2) . . ?
C42 N6 B2 127.2(8) . . ?
B2 N6 C39A 132.6(5) . . ?
C42 N6 C39 118.3(8) . . ?
B2 N6 C39 114.5(4) . . ?
B2 N6 C42A 116.6(8) . . ?
C39A N6 C42A 110.9(9) . . ?
C46 C45 C47 126.9(3) . . ?
C46 C45 Ge1 106.2(2) . . ?
C47 C45 Ge1 126.7(2) . . ?
C31 N5 B2 130.7(7) . . ?
C31A N5 B2 131.2(5) . . ?
C31 N5 Ge2 132.5(7) . . ?
C31A N5 Ge2 121.3(5) . . ?
B2 N5 Ge2 90.52(18) . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 C7 120.4(3) . . ?
C1 C2 C7 120.7(3) . . ?
C14 C9 C10 120.1(3) . . ?
C14 C9 N2 120.0(3) . . ?
C10 C9 N2 119.9(3) . . ?
C17A N3 B1 126.6(5) . . ?
B1 N3 C20 131.0(4) . . ?
C17A N3 C20A 115.1(5) . . ?
B1 N3 C20A 115.0(4) . . ?
B1 N3 C17 115.5(4) . . ?
C20 N3 C17 111.6(5) . . ?
C11 C10 C9 119.1(3) . . ?
C11 C10 C15 120.2(3) . . ?
C9 C10 C15 120.7(3) . . ?
C13 C14 C9 118.5(3) . . ?
C13 C14 C16 120.1(3) . . ?
C9 C14 C16 121.3(3) . . ?
C27 C28 C23 119.3(3) . . ?
C27 C28 C30 120.2(3) . . ?
C23 C28 C30 120.5(3) . . ?
C6 C1 N1 120.0(3) . . ?
C6 C1 C2 119.9(3) . . ?
N1 C1 C2 120.0(3) . . ?
C24 C23 C28 120.5(3) . . ?
C24 C23 N4 120.8(3) . . ?
C28 C23 N4 118.8(3) . . ?
N3 B1 N1 128.7(3) . . ?
N3 B1 N2 128.6(3) . . ?
N1 B1 N2 102.3(2) . . ?
N3 B1 Ge1 172.6(2) . . ?
N1 B1 Ge1 51.17(14) . . ?
N2 B1 Ge1 51.22(13) . . ?
N6 B2 N4 129.6(3) . . ?
N6 B2 N5 127.8(3) . . ?
N4 B2 N5 102.6(3) . . ?
N6 B2 Ge2 178.7(3) . . ?
N4 B2 Ge2 51.32(15) . . ?
N5 B2 Ge2 51.29(14) . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.8 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.1 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C5 C6 C1 118.9(3) . . ?
C5 C6 C8 120.1(3) . . ?
C1 C6 C8 121.0(3) . . ?
C26 C27 C28 120.6(3) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.5 . . ?
C28 C30 H30A 109.4 . . ?
C28 C30 H30B 109.6 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.4 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C24 C23 118.4(3) . . ?
C25 C24 C29 120.0(3) . . ?
C23 C24 C29 121.6(3) . . ?
C2 C7 H7A 109.4 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C3 C2 121.6(3) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C27 C26 C25 119.9(3) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 119.8 . . ?
C4 C5 C6 121.7(3) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.2 . . ?
C6 C8 H8A 109.4 . . ?
C6 C8 H8B 109.3 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.7 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C26 C25 C24 121.3(3) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.2 . . ?
C12 C11 C10 121.1(3) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.4 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.4 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C45 C47 H47A 109.8 . . ?
C45 C47 H47B 109.2 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.4 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C14 C16 H16A 109.6 . . ?
C14 C16 H16B 109.6 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.2 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C24 C29 H29A 109.6 . . ?
C24 C29 H29B 109.4 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.4 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N5 C31 C36 119.0(8) . . ?
N5 C31 C32 119.9(8) . . ?
C36 C31 C32 120.6(9) . . ?
C33 C32 C31 119.5(9) . . ?
C33 C32 C37 120.7(9) . . ?
C31 C32 C37 119.8(9) . . ?
C34 C33 C32 119.0(9) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C35 C34 C33 120.5(9) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 122.5(10) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C35 C36 C31 117.8(9) . . ?
C35 C36 C38 122.2(9) . . ?
C31 C36 C38 120.0(9) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C32A C31A C36A 121.1(6) . . ?
C32A C31A N5 120.3(5) . . ?
C36A C31A N5 118.6(6) . . ?
C33A C32A C31A 117.3(6) . . ?
C33A C32A C37A 119.9(6) . . ?
C31A C32A C37A 122.8(6) . . ?
C34A C33A C32A 121.4(6) . . ?
C34A C33A H33A 119.3 . . ?
C32A C33A H33A 119.3 . . ?
C35A C34A C33A 120.2(6) . . ?
C35A C34A H34A 119.9 . . ?
C33A C34A H34A 119.9 . . ?
C34A C35A C36A 120.9(7) . . ?
C34A C35A H35A 119.6 . . ?
C36A C35A H35A 119.6 . . ?
C35A C36A C31A 118.9(7) . . ?
C35A C36A C38A 120.6(6) . . ?
C31A C36A C38A 120.5(6) . . ?
C32A C37A H37D 109.5 . . ?
C32A C37A H37E 109.5 . . ?
H37D C37A H37E 109.5 . . ?
C32A C37A H37F 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C36A C38A H38D 109.5 . . ?
C36A C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C36A C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C19 C17 C18 113.8(7) . . ?
C19 C17 N3 107.5(6) . . ?
C18 C17 N3 108.4(6) . . ?
C19 C17 H17 109.0 . . ?
C18 C17 H17 109.0 . . ?
N3 C17 H17 109.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21A C20A C22A 115.7(8) . . ?
C21A C20A N3 117.1(7) . . ?
C22A C20A N3 115.7(7) . . ?
C21A C20A H20A 101.4 . . ?
C22A C20A H20A 101.4 . . ?
N3 C20A H20A 101.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17A C19A H19D 109.5 . . ?
C17A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C17A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
N3 C20 C22 109.4(7) . . ?
N3 C20 C21 108.2(6) . . ?
C22 C20 C21 114.5(7) . . ?
N3 C20 H20 108.2 . . ?
C22 C20 H20 108.2 . . ?
C21 C20 H20 108.2 . . ?
C20A C22A H22D 109.5 . . ?
C20A C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C20A C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C41 C39 N6 112.6(7) . . ?
C41 C39 C40 111.7(16) . . ?
N6 C39 C40 110.7(14) . . ?
C41 C39 H39 107.2 . . ?
N6 C39 H39 107.2 . . ?
C40 C39 H39 107.2 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N6 C42 C44 111.7(10) . . ?
N6 C42 C43 116.2(10) . . ?
C44 C42 C43 111.1(12) . . ?
N6 C42 H42 105.7 . . ?
C44 C42 H42 105.7 . . ?
C43 C42 H42 105.7 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N6 C39A C41A 108.9(8) . . ?
N6 C39A C40A 117.8(17) . . ?
C41A C39A C40A 108.8(15) . . ?
N6 C39A H39A 106.9 . . ?
C41A C39A H39A 106.9 . . ?
C40A C39A H39A 106.9 . . ?
C39A C40A H40D 109.5 . . ?
C39A C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C39A C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C39A C41A H41D 109.5 . . ?
C39A C41A H41E 109.5 . . ?
H41D C41A H41E 109.5 . . ?
C39A C41A H41F 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C44A C42A C43A 112.0(13) . . ?
C44A C42A N6 113.1(9) . . ?
C43A C42A N6 112.5(12) . . ?
C44A C42A H42A 106.2 . . ?
C43A C42A H42A 106.2 . . ?
N6 C42A H42A 106.2 . . ?
C42A C43A H43D 109.5 . . ?
C42A C43A H43E 109.5 . . ?
H43D C43A H43E 109.5 . . ?
C42A C43A H43F 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C42A C44A H44D 109.5 . . ?
C42A C44A H44E 109.5 . . ?
H44D C44A H44E 109.5 . . ?
C42A C44A H44F 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
N3 C17A C18A 115.6(6) . . ?
N3 C17A C19A 117.1(6) . . ?
C18A C17A C19A 122.2(7) . . ?
N3 C17A H17A 97.5 . . ?
C18A C17A H17A 97.5 . . ?
C19A C17A H17A 97.5 . . ?
C20A C21A H21D 109.5 . . ?
C20A C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C20A C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?

_refine_diff_density_max         0.805
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.093
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1c
_database_code_depnum_ccdc_archive 'CCDC 1533462'
_audit_update_record             
;
2017-08-22 deposited with the CCDC.
2017-08-24 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT094_1c                  
;
PROBLEM: Ratio of Maximum / Minimum Residual Density  ...  
RESPONSE: Bad quality crystals, structure contains four independent
 molecules with minor disorder.
;
_vrf_PLAT220_1c                  
;
PROBLEM: Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range ...  
RESPONSE: Bad quality crystals, structure contains four independent
 molecules with minor disorder.
;
_vrf_PLAT222_1c                  
;
PROBLEM: Non-Solvent Resd 1   H Uiso(max)/Uiso(min) Range ...  
RESPONSE: Bad quality crystals, structure contains four independent
 molecules with minor disorder.
;
_vrf_PLAT242_1c                  
;
PROBLEM: Low 'MainMol' Ueq as Compared to Neighbors of ...  
RESPONSE: Bad quality crystals, structure contains four independent
 molecules with minor disorder.
;
_vrf_PLAT341_1c                  
;
PROBLEM: Low Bond Precision on  C-C Bonds ...  
RESPONSE: Bad quality crystals, structure contains four independent
 molecules with minor disorder.
;
_vrf_PLAT360_1c                  
;
PROBLEM: Short  C(sp3)-C(sp3) Bond   C26    -   C28 ...  
RESPONSE: Bad quality crystals, structure contains four independent
 molecules with minor disorder.
;
_vrf_PLAT412_1c                  
;
PROBLEM: Short Intra XH3 .. XHn     H26    ..  H28B ...  
RESPONSE: Bad quality crystals, structure contains four independent
 molecules with minor disorder.
;
_vrf_PLAT601_1c                  
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of ...  
RESPONSE: Bad quality crystals, structure contains four independent
 molecules with minor disorder.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H70 B2 Ge2 N6'
_chemical_formula_sum            'C52 H70 B2 Ge2 N6'
_chemical_formula_weight         945.94

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'
B B 0.0013 0.0007 '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'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.3900(7)
_cell_length_b                   18.312(2)
_cell_length_c                   36.856(5)
_cell_angle_alpha                91.094(11)
_cell_angle_beta                 97.193(5)
_cell_angle_gamma                91.257(8)
_cell_volume                     10300.1(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    151039
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_F_000             3984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    1.206
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.232
1 0 0 0.119
0 1 0 0.070
0 -1 0 0.094
0 0 1 0.045
0 0 -1 0.057


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            150941
_diffrn_reflns_av_unetI/netI     0.0919
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         1.114
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             46094
_reflns_number_gt                29450
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0177P)²+37.0359P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         46094
_refine_ls_number_parameters     2285
_refine_ls_number_restraints     2224
_refine_ls_R_factor_all          0.1318
_refine_ls_R_factor_gt           0.0669
_refine_ls_wR_factor_ref         0.1375
_refine_ls_wR_factor_gt          0.1114
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.02281(3) 0.30443(2) 0.37644(2) 0.01924(10) Uani 1 1 d . U . . .
Ge5 Ge 0.53131(3) 0.37848(3) 0.13502(2) 0.02066(11) Uani 1 1 d . U . . .
Ge7 Ge 1.02042(3) 0.87622(2) 0.14534(2) 0.01975(10) Uani 1 1 d . U . . .
Ge4 Ge 0.49776(3) 0.75444(3) 0.39781(2) 0.02120(11) Uani 1 1 d . U . . .
Ge8 Ge 0.86525(3) 0.89833(3) 0.12588(2) 0.01998(10) Uani 1 1 d . U . . .
Ge6 Ge 0.68771(3) 0.38917(3) 0.12975(2) 0.02234(11) Uani 1 1 d . U . . .
Ge3 Ge 0.63374(3) 0.81733(3) 0.38477(2) 0.01982(10) Uani 1 1 d . U . . .
Ge2 Ge 0.16868(3) 0.24986(2) 0.38599(2) 0.02135(11) Uani 1 1 d . U . . .
C226 C 0.9412(3) 0.5400(3) 0.11529(13) 0.0278(10) Uani 1 1 d . U . . .
H226 H 0.9945 0.5385 0.1033 0.033 Uiso 1 1 calc R U . . .
N24 N 0.7938(2) 0.97537(19) 0.13429(10) 0.0203(8) Uani 1 1 d . U . . .
N3 N -0.0862(2) 0.27485(19) 0.38821(10) 0.0209(8) Uani 1 1 d . U . . .
C137 C 0.3246(3) 0.7819(2) 0.35490(13) 0.0205(9) Uani 1 1 d . U . . .
N11 N 0.4670(2) 0.66265(19) 0.41371(10) 0.0215(8) Uani 1 1 d . U . . .
N20 N 1.1070(2) 0.83917(19) 0.12027(10) 0.0231(8) Uani 1 1 d . U . . .
N17 N 0.7593(2) 0.3865(2) 0.09325(10) 0.0246(8) Uani 1 1 d . U . . .
N6 N 0.2183(2) 0.16210(19) 0.40027(10) 0.0233(8) Uani 1 1 d . U . . .
N15 N 0.4287(2) 0.3653(2) 0.10309(11) 0.0255(8) Uani 1 1 d . U . . .
C145 C 0.5857(3) 0.8776(2) 0.42283(12) 0.0227(10) Uani 1 1 d . U . . .
N14 N 0.4508(2) 0.4335(2) 0.15614(10) 0.0239(8) Uani 1 1 d . U . . .
N21 N 1.1172(2) 0.93781(19) 0.16011(10) 0.0229(8) Uani 1 1 d . U . . .
N9 N 0.6712(2) 0.8478(2) 0.34142(10) 0.0219(8) Uani 1 1 d . U . . .
N5 N 0.2526(2) 0.23617(19) 0.35473(10) 0.0226(8) Uani 1 1 d . U . . .
N12 N 0.3886(2) 0.73457(19) 0.37174(10) 0.0228(8) Uani 1 1 d . U . . .
C316 C 1.1164(3) 1.0356(3) 0.20585(14) 0.0304(11) Uani 1 1 d . U . . .
C237 C 0.7356(3) 0.5367(2) 0.15634(13) 0.0256(10) Uani 1 1 d . U . . .
N23 N 0.7914(2) 0.90502(19) 0.08233(10) 0.0218(8) Uani 1 1 d . U . . .
B6 B 0.8061(3) 0.4536(3) 0.10829(15) 0.0241(11) Uani 1 1 d . U . . .
C315 C 1.1141(3) 1.0133(2) 0.16910(13) 0.0218(9) Uani 1 1 d . U . . .
C37 C 0.1852(3) 0.1036(2) 0.42002(13) 0.0252(10) Uani 1 1 d . U . . .
N16 N 0.8771(2) 0.4883(2) 0.09441(10) 0.0233(8) Uani 1 1 d . U . . .
C47 C 0.0766(3) 0.4412(2) 0.42724(13) 0.0232(9) Uani 1 1 d . U . . .
N18 N 0.7603(2) 0.4713(2) 0.13984(10) 0.0225(8) Uani 1 1 d . U . . .
C15 C -0.1155(3) 0.2634(3) 0.42262(12) 0.0241(10) Uani 1 1 d . U . . .
C45 C 0.0981(3) 0.3717(2) 0.41077(12) 0.0221(9) Uani 1 1 d . U . . .
C345 C 0.9533(3) 0.8088(2) 0.17391(12) 0.0224(9) Uani 1 1 d . U . . .
C52 C 0.0202(3) 0.4897(3) 0.40864(15) 0.0342(12) Uani 1 1 d . U . . .
H52 H -0.0068 0.4772 0.3853 0.041 Uiso 1 1 calc R U . . .
C207 C 0.4592(3) 0.4918(3) 0.18218(14) 0.0272(10) Uani 1 1 d . U . . .
C337 C 0.7774(3) 1.0031(3) 0.16888(12) 0.0243(10) Uani 1 1 d . U . . .
C115 C 0.6202(3) 0.8497(2) 0.30662(12) 0.0211(9) Uani 1 1 d . U . . .
N8 N 0.7508(2) 0.7930(2) 0.38942(11) 0.0260(9) Uani 1 1 d . U . . .
C30 C 0.3774(3) 0.3233(2) 0.36015(14) 0.0268(10) Uani 1 1 d . U . . .
C223 C 0.8947(3) 0.4695(3) 0.05701(13) 0.0293(11) Uani 1 1 d . U . . .
H223 H 0.8470 0.4362 0.0465 0.035 Uiso 1 1 calc R U . . .
C146 C 0.5148(3) 0.8402(2) 0.43058(13) 0.0254(10) Uani 1 1 d . U . . .
H146 H 0.4798 0.8527 0.4484 0.030 Uiso 1 1 calc R U . . .
C16 C -0.1578(3) 0.3192(3) 0.43963(14) 0.0342(11) Uani 1 1 d . U . . .
C246 C 0.6731(3) 0.3051(2) 0.16046(13) 0.0271(10) Uani 1 1 d . U . . .
H246 H 0.7176 0.2766 0.1717 0.033 Uiso 1 1 calc R U . . .
C38 C 0.2028(3) 0.1051(3) 0.45821(14) 0.0332(11) Uani 1 1 d . U . . .
C116 C 0.5782(3) 0.9146(3) 0.29577(14) 0.0301(11) Uani 1 1 d . U . . .
C29 C 0.3028(3) 0.2915(2) 0.33955(13) 0.0233(9) Uani 1 1 d . U . . .
N10 N 0.3113(2) 0.61398(19) 0.38539(10) 0.0223(8) Uani 1 1 d . U . . .
C141 C 0.2035(3) 0.8614(3) 0.35662(15) 0.0331(11) Uani 1 1 d . U . . .
H141 H 0.1635 0.8843 0.3697 0.040 Uiso 1 1 calc R U . . .
C142 C 0.2653(3) 0.8164(2) 0.37489(13) 0.0243(10) Uani 1 1 d . U . . .
C329 C 0.8075(3) 0.8853(2) 0.04671(12) 0.0220(9) Uani 1 1 d . U . . .
C129 C 0.5202(3) 0.6047(2) 0.42673(13) 0.0245(10) Uani 1 1 d . U . . .
C307 C 1.1108(3) 0.7736(2) 0.09969(13) 0.0252(10) Uani 1 1 d . U . . .
C123 C 0.2893(3) 0.5622(2) 0.41325(13) 0.0271(10) Uani 1 1 d . U . . .
H123 H 0.2275 0.5482 0.4066 0.033 Uiso 1 1 calc R U . . .
C117 C 0.5264(3) 0.9164(3) 0.26234(15) 0.0370(12) Uani 1 1 d . U . . .
H117 H 0.4970 0.9588 0.2555 0.044 Uiso 1 1 calc R U . . .
C342 C 0.8202(3) 1.0684(3) 0.18227(14) 0.0322(11) Uani 1 1 d . U . . .
C120 C 0.6089(3) 0.7876(3) 0.28316(13) 0.0247(10) Uani 1 1 d . U . . .
C124 C 0.3396(3) 0.4916(3) 0.41424(15) 0.0351(12) Uani 1 1 d . U . . .
H12A H 0.3340 0.4697 0.3901 0.053 Uiso 1 1 calc R U . . .
H12B H 0.3164 0.4585 0.4307 0.053 Uiso 1 1 calc R U . . .
H12C H 0.4004 0.5019 0.4225 0.053 Uiso 1 1 calc R U . . .
C245 C 0.5874(3) 0.2961(2) 0.16233(12) 0.0240(10) Uani 1 1 d . U . . .
N7 N 0.8311(2) 0.8196(2) 0.33231(11) 0.0298(9) Uani 1 1 d . U . . .
N13 N 0.2898(2) 0.4136(2) 0.13011(10) 0.0236(8) Uani 1 1 d . U . . .
C201 C 0.2607(3) 0.4298(3) 0.16638(13) 0.0295(11) Uani 1 1 d . U . . .
H201 H 0.3139 0.4341 0.1840 0.035 Uiso 1 1 calc R U . . .
C352 C 0.9365(3) 0.6941(3) 0.20801(13) 0.0301(11) Uani 1 1 d . U . . .
H352 H 0.8829 0.6850 0.1938 0.036 Uiso 1 1 calc R U . . .
N4 N 0.3443(2) 0.1200(2) 0.36476(11) 0.0267(8) Uani 1 1 d . U . . .
C128 C 0.1575(3) 0.6439(3) 0.36042(15) 0.0355(12) Uani 1 1 d . U . . .
H12D H 0.1650 0.6898 0.3736 0.053 Uiso 1 1 calc R U . . .
H12E H 0.1313 0.6086 0.3749 0.053 Uiso 1 1 calc R U . . .
H12F H 0.1201 0.6500 0.3379 0.053 Uiso 1 1 calc R U . . .
C215 C 0.4222(3) 0.3381(3) 0.06645(13) 0.0266(10) Uani 1 1 d . U . . .
C312 C 1.1494(3) 0.7115(3) 0.11557(15) 0.0337(11) Uani 1 1 d . U . . .
C12 C -0.0374(3) 0.2640(3) 0.27795(13) 0.0302(11) Uani 1 1 d . U . . .
C313 C 1.0365(3) 0.8398(3) 0.04546(14) 0.0375(12) Uani 1 1 d . U . . .
H31A H 1.0143 0.8291 0.0204 0.056 Uiso 1 1 calc R U . . .
H31B H 1.0814 0.8773 0.0466 0.056 Uiso 1 1 calc R U . . .
H31C H 0.9898 0.8563 0.0583 0.056 Uiso 1 1 calc R U . . .
C130 C 0.5463(3) 0.5528(2) 0.40190(14) 0.0278(10) Uani 1 1 d . U . . .
C8 C -0.0216(3) 0.3965(3) 0.28253(14) 0.0327(11) Uani 1 1 d . U . . .
C247 C 0.5431(3) 0.2398(3) 0.18249(13) 0.0290(10) Uani 1 1 d . U . . .
C125 C 0.2962(3) 0.5976(3) 0.45065(14) 0.0378(12) Uani 1 1 d . U . . .
H12G H 0.2638 0.6419 0.4494 0.057 Uiso 1 1 calc R U . . .
H12H H 0.3566 0.6087 0.4593 0.057 Uiso 1 1 calc R U . . .
H12I H 0.2726 0.5649 0.4672 0.057 Uiso 1 1 calc R U . . .
C134 C 0.5473(3) 0.5994(3) 0.46427(15) 0.0394(12) Uani 1 1 d . U . . .
C309 C 1.0782(3) 0.7073(3) 0.04226(16) 0.0382(12) Uani 1 1 d . U . . .
H309 H 1.0539 0.7054 0.0178 0.046 Uiso 1 1 calc R U . . .
C138 C 0.3215(3) 0.7940(3) 0.31707(13) 0.0272(10) Uani 1 1 d . U . . .
C7 C -0.0381(3) 0.3293(3) 0.29827(12) 0.0267(10) Uani 1 1 d . U . . .
C338 C 0.7230(3) 0.9648(3) 0.19016(14) 0.0335(11) Uani 1 1 d . U . . .
C135 C 0.5251(3) 0.5611(3) 0.36144(14) 0.0350(12) Uani 1 1 d . U . . .
H13A H 0.4921 0.6045 0.3566 0.052 Uiso 1 1 calc R U . . .
H13B H 0.4913 0.5194 0.3512 0.052 Uiso 1 1 calc R U . . .
H13C H 0.5785 0.5649 0.3506 0.052 Uiso 1 1 calc R U . . .
C31 C 0.4237(3) 0.3769(3) 0.34422(15) 0.0353(12) Uani 1 1 d . U . . .
H31 H 0.4732 0.3985 0.3576 0.042 Uiso 1 1 calc R U . . .
C208 C 0.4889(3) 0.4794(3) 0.21910(14) 0.0310(11) Uani 1 1 d . U . . .
C48 C 0.1144(3) 0.4609(3) 0.46241(14) 0.0342(11) Uani 1 1 d . U . . .
H48 H 0.1525 0.4292 0.4754 0.041 Uiso 1 1 calc R U . . .
C148 C 0.6010(3) 0.9639(3) 0.47679(15) 0.0392(13) Uani 1 1 d . U . . .
H148 H 0.5721 0.9293 0.4894 0.047 Uiso 1 1 calc R U . . .
C308 C 1.0744(3) 0.7718(3) 0.06293(14) 0.0298(11) Uani 1 1 d . U . . .
C42 C 0.1333(3) 0.0479(2) 0.40143(14) 0.0290(10) Uani 1 1 d . U . . .
C317 C 1.1195(4) 1.1095(3) 0.21451(16) 0.0422(13) Uani 1 1 d . U . . .
H317 H 1.1225 1.1244 0.2389 0.051 Uiso 1 1 calc R U . . .
C229 C 0.7831(3) 0.3263(3) 0.07222(14) 0.0314(11) Uani 1 1 d . U . . .
C35 C 0.4064(3) 0.3021(3) 0.39871(14) 0.0344(12) Uani 1 1 d . U . . .
H35A H 0.3676 0.2645 0.4056 0.052 Uiso 1 1 calc R U . . .
H35B H 0.4052 0.3439 0.4147 0.052 Uiso 1 1 calc R U . . .
H35C H 0.4649 0.2841 0.4005 0.052 Uiso 1 1 calc R U . . .
C320 C 1.1069(3) 1.0656(3) 0.14188(13) 0.0263(10) Uani 1 1 d . U . . .
B2 B 0.2782(3) 0.1678(3) 0.37290(15) 0.0220(10) Uani 1 1 d . U . . .
C34 C 0.2767(3) 0.3132(3) 0.30398(14) 0.0318(11) Uani 1 1 d . U . . .
C334 C 0.7966(3) 0.8121(3) 0.03515(13) 0.0282(10) Uani 1 1 d . U . . .
C204 C 0.2181(3) 0.3968(3) 0.10053(14) 0.0333(11) Uani 1 1 d . U . . .
H204 H 0.1640 0.4128 0.1094 0.040 Uiso 1 1 calc R U . . .
C108 C 0.8093(3) 0.7083(3) 0.43565(15) 0.0327(11) Uani 1 1 d . U . . .
C212 C 0.4392(3) 0.5630(3) 0.17102(15) 0.0346(11) Uani 1 1 d . U . . .
C112 C 0.8656(3) 0.8335(3) 0.43813(14) 0.0302(11) Uani 1 1 d . U . . .
C46 C 0.1737(3) 0.3370(2) 0.41731(13) 0.0256(10) Uani 1 1 d . U . . .
H46 H 0.2211 0.3521 0.4341 0.031 Uiso 1 1 calc R U . . .
C119 C 0.5589(3) 0.7931(3) 0.24922(14) 0.0323(11) Uani 1 1 d . U . . .
H119 H 0.5533 0.7530 0.2331 0.039 Uiso 1 1 calc R U . . .
C238 C 0.7461(3) 0.5429(3) 0.19456(14) 0.0343(11) Uani 1 1 d . U . . .
C311 C 1.1528(4) 0.6488(3) 0.09354(17) 0.0423(13) Uani 1 1 d . U . . .
H311 H 1.1798 0.6076 0.1035 0.051 Uiso 1 1 calc R U . . .
C347 C 0.9853(3) 0.7564(2) 0.20210(13) 0.0256(10) Uani 1 1 d . U . . .
C41 C 0.1018(3) -0.0082(3) 0.42186(17) 0.0393(12) Uani 1 1 d . U . . .
H41 H 0.0676 -0.0461 0.4100 0.047 Uiso 1 1 calc R U . . .
C242 C 0.6967(3) 0.5928(3) 0.13519(15) 0.0317(11) Uani 1 1 d . U . . .
C140 C 0.2001(3) 0.8730(3) 0.31993(16) 0.0386(12) Uani 1 1 d . U . . .
H140 H 0.1578 0.9030 0.3083 0.046 Uiso 1 1 calc R U . . .
C126 C 0.2469(3) 0.6173(3) 0.35226(13) 0.0288(11) Uani 1 1 d . U . . .
H126 H 0.2698 0.6532 0.3363 0.035 Uiso 1 1 calc R U . . .
C144 C 0.2673(3) 0.8073(3) 0.41529(13) 0.0338(12) Uani 1 1 d . U . . .
H14A H 0.3130 0.7747 0.4239 0.051 Uiso 1 1 calc R U . . .
H14B H 0.2119 0.7875 0.4204 0.051 Uiso 1 1 calc R U . . .
H14C H 0.2782 0.8540 0.4275 0.051 Uiso 1 1 calc R U . . .
C224 C 0.9796(3) 0.4285(3) 0.05604(15) 0.0420(13) Uani 1 1 d . U . . .
H22A H 0.9798 0.3871 0.0716 0.063 Uiso 1 1 calc R U . . .
H22B H 1.0286 0.4605 0.0645 0.063 Uiso 1 1 calc R U . . .
H22C H 0.9840 0.4123 0.0314 0.063 Uiso 1 1 calc R U . . .
C331 C 0.8507(3) 0.9160(3) -0.01143(14) 0.0361(12) Uani 1 1 d . U . . .
H331 H 0.8694 0.9505 -0.0271 0.043 Uiso 1 1 calc R U . . .
C330 C 0.8382(3) 0.9371(3) 0.02361(13) 0.0275(10) Uani 1 1 d . U . . .
C322 C 1.0947(4) 1.0433(3) 0.10206(14) 0.0383(13) Uani 1 1 d . U . . .
H32A H 1.0913 1.0861 0.0874 0.058 Uiso 1 1 calc R U . . .
H32B H 1.0415 1.0146 0.0966 0.058 Uiso 1 1 calc R U . . .
H32C H 1.1434 1.0149 0.0967 0.058 Uiso 1 1 calc R U . . .
C348 C 1.0639(3) 0.7689(3) 0.22452(15) 0.0394(13) Uani 1 1 d . U . . .
H348 H 1.0977 0.8104 0.2212 0.047 Uiso 1 1 calc R U . . .
C143 C 0.3828(4) 0.7553(3) 0.29536(15) 0.0431(14) Uani 1 1 d . U . . .
H14D H 0.4212 0.7260 0.3113 0.065 Uiso 1 1 calc R U . . .
H14E H 0.4168 0.7906 0.2839 0.065 Uiso 1 1 calc R U . . .
H14F H 0.3499 0.7245 0.2770 0.065 Uiso 1 1 calc R U . . .
C227 C 0.9668(3) 0.5154(3) 0.15441(14) 0.0367(12) Uani 1 1 d . U . . .
H22D H 0.9846 0.4655 0.1541 0.055 Uiso 1 1 calc R U . . .
H22E H 0.9175 0.5195 0.1678 0.055 Uiso 1 1 calc R U . . .
H22F H 1.0144 0.5457 0.1659 0.055 Uiso 1 1 calc R U . . .
B1 B -0.1282(3) 0.2968(3) 0.35266(14) 0.0217(10) Uani 1 1 d . U . . .
C209 C 0.4919(3) 0.5369(3) 0.24415(15) 0.0391(12) Uani 1 1 d . U . . .
H209 H 0.5115 0.5289 0.2686 0.047 Uiso 1 1 calc R U . . .
C211 C 0.4416(4) 0.6187(3) 0.19735(17) 0.0435(13) Uani 1 1 d . U . . .
H211 H 0.4260 0.6656 0.1903 0.052 Uiso 1 1 calc R U . . .
C107 C 0.8097(3) 0.7783(3) 0.42119(13) 0.0260(10) Uani 1 1 d . U . . .
C33 C 0.3255(4) 0.3673(3) 0.28925(16) 0.0422(13) Uani 1 1 d . U . . .
H33 H 0.3086 0.3823 0.2655 0.051 Uiso 1 1 calc R U . . .
C147 C 0.6175(3) 0.9476(3) 0.44094(14) 0.0319(11) Uani 1 1 d . U . . .
C220 C 0.4127(3) 0.2636(3) 0.05876(14) 0.0330(11) Uani 1 1 d . U . . .
C20 C -0.1014(3) 0.1961(3) 0.43899(15) 0.0361(12) Uani 1 1 d . U . . .
C228 C 0.9134(3) 0.6191(3) 0.11489(15) 0.0362(12) Uani 1 1 d . U . . .
H22G H 0.8981 0.6336 0.0901 0.054 Uiso 1 1 calc R U . . .
H22H H 0.9608 0.6496 0.1264 0.054 Uiso 1 1 calc R U . . .
H22I H 0.8636 0.6239 0.1280 0.054 Uiso 1 1 calc R U . . .
C213 C 0.5149(4) 0.4046(3) 0.23137(15) 0.0442(14) Uani 1 1 d . U . . .
H21A H 0.5092 0.3716 0.2106 0.066 Uiso 1 1 calc R U . . .
H21B H 0.4775 0.3880 0.2487 0.066 Uiso 1 1 calc R U . . .
H21C H 0.5746 0.4063 0.2427 0.066 Uiso 1 1 calc R U . . .
C335 C 0.8590(3) 1.0145(3) 0.03692(15) 0.0369(12) Uani 1 1 d . U . . .
H33A H 0.8469 1.0198 0.0618 0.055 Uiso 1 1 calc R U . . .
H33B H 0.8236 1.0474 0.0218 0.055 Uiso 1 1 calc R U . . .
H33C H 0.9198 1.0257 0.0357 0.055 Uiso 1 1 calc R U . . .
C139 C 0.2595(3) 0.8401(3) 0.30037(15) 0.0351(12) Uani 1 1 d . U . . .
H139 H 0.2579 0.8490 0.2755 0.042 Uiso 1 1 calc R U . . .
C346 C 0.8698(3) 0.8167(3) 0.15946(13) 0.0282(11) Uani 1 1 d . U . . .
H346 H 0.8222 0.7882 0.1645 0.034 Uiso 1 1 calc R U . . .
C104 C 0.8301(3) 0.8695(3) 0.30083(14) 0.0356(12) Uani 1 1 d . U . . .
H104 H 0.7739 0.8943 0.2989 0.043 Uiso 1 1 calc R U . . .
C343 C 0.6741(4) 0.8958(3) 0.17632(15) 0.0425(14) Uani 1 1 d . U . . .
H34A H 0.6862 0.8847 0.1519 0.064 Uiso 1 1 calc R U . . .
H34B H 0.6124 0.9024 0.1762 0.064 Uiso 1 1 calc R U . . .
H34C H 0.6925 0.8563 0.1920 0.064 Uiso 1 1 calc R U . . .
C230 C 0.8504(4) 0.2809(3) 0.08589(17) 0.0431(13) Uani 1 1 d . U . . .
B3 B 0.7596(3) 0.8194(3) 0.35303(15) 0.0231(11) Uani 1 1 d . U . . .
C319 C 1.1105(3) 1.1394(3) 0.15181(15) 0.0345(12) Uani 1 1 d . U . . .
H319 H 1.1077 1.1744 0.1338 0.041 Uiso 1 1 calc R U . . .
C344 C 0.8776(3) 1.1096(3) 0.15916(16) 0.0412(13) Uani 1 1 d . U . . .
H34D H 0.8776 1.0843 0.1361 0.062 Uiso 1 1 calc R U . . .
H34E H 0.9363 1.1131 0.1715 0.062 Uiso 1 1 calc R U . . .
H34F H 0.8556 1.1578 0.1551 0.062 Uiso 1 1 calc R U . . .
C44 C 0.1107(3) 0.0491(3) 0.36085(15) 0.0384(12) Uani 1 1 d . U . . .
H44A H 0.0748 0.0069 0.3527 0.058 Uiso 1 1 calc R U . . .
H44B H 0.1635 0.0486 0.3495 0.058 Uiso 1 1 calc R U . . .
H44C H 0.0792 0.0925 0.3542 0.058 Uiso 1 1 calc R U . . .
B5 B 0.3805(3) 0.4071(3) 0.12791(15) 0.0218(11) Uani 1 1 d . U . . .
C252 C 0.4527(4) 0.2419(3) 0.18289(15) 0.0399(13) Uani 1 1 d . U . . .
H252 H 0.4209 0.2782 0.1703 0.048 Uiso 1 1 calc R U . . .
C214 C 0.4176(4) 0.5803(3) 0.13128(16) 0.0454(14) Uani 1 1 d . U . . .
H21D H 0.4189 0.5363 0.1167 0.068 Uiso 1 1 calc R U . . .
H21E H 0.4599 0.6151 0.1245 0.068 Uiso 1 1 calc R U . . .
H21F H 0.3602 0.6004 0.1272 0.068 Uiso 1 1 calc R U . . .
B4 B 0.3829(3) 0.6649(3) 0.38971(14) 0.0199(10) Uani 1 1 d . U . . .
C101 C 0.9080(3) 0.7728(3) 0.33920(18) 0.0483(15) Uani 1 1 d . U . . .
H101 H 0.9341 0.7790 0.3165 0.058 Uiso 1 1 calc R U . . .
C318 C 1.1182(3) 1.1613(3) 0.18808(16) 0.0394(13) Uani 1 1 d . U . . .
H318 H 1.1225 1.2107 0.1946 0.047 Uiso 1 1 calc R U . . .
C243 C 0.7801(4) 0.4809(3) 0.21775(15) 0.0475(14) Uani 1 1 d . U . . .
H24A H 0.7937 0.4410 0.2023 0.071 Uiso 1 1 calc R U . . .
H24B H 0.7363 0.4651 0.2325 0.071 Uiso 1 1 calc R U . . .
H24C H 0.8320 0.4968 0.2333 0.071 Uiso 1 1 calc R U . . .
C118 C 0.5176(3) 0.8563(3) 0.23899(14) 0.0363(12) Uani 1 1 d . U . . .
H118 H 0.4837 0.8587 0.2163 0.044 Uiso 1 1 calc R U . . .
N1 N -0.2168(2) 0.2902(2) 0.33726(11) 0.0281(9) Uani 1 1 d . U . . .
B8 B 0.7440(3) 0.9643(3) 0.09820(14) 0.0222(10) Uani 1 1 d . U . . .
C11 C -0.0232(3) 0.2675(3) 0.24166(14) 0.0414(13) Uani 1 1 d . U . . .
H11 H -0.0231 0.2245 0.2278 0.050 Uiso 1 1 calc R U . . .
C131 C 0.5943(3) 0.4936(3) 0.41569(17) 0.0400(13) Uani 1 1 d . U . . .
H131 H 0.6118 0.4587 0.3997 0.048 Uiso 1 1 calc R U . . .
C122 C 0.6466(3) 0.7156(3) 0.29509(15) 0.0370(12) Uani 1 1 d . U . . .
H12J H 0.6792 0.7213 0.3190 0.055 Uiso 1 1 calc R U . . .
H12K H 0.6847 0.6992 0.2781 0.055 Uiso 1 1 calc R U . . .
H12L H 0.5999 0.6802 0.2958 0.055 Uiso 1 1 calc R U . . .
C205 C 0.2053(3) 0.3159(3) 0.09118(16) 0.0455(14) Uani 1 1 d . U . . .
H20A H 0.1988 0.2896 0.1130 0.068 Uiso 1 1 calc R U . . .
H20B H 0.2553 0.2986 0.0807 0.068 Uiso 1 1 calc R U . . .
H20C H 0.1537 0.3084 0.0739 0.068 Uiso 1 1 calc R U . . .
C202 C 0.2054(3) 0.3678(3) 0.17914(15) 0.0424(13) Uani 1 1 d . U . . .
H20D H 0.2361 0.3229 0.1782 0.064 Uiso 1 1 calc R U . . .
H20E H 0.1507 0.3635 0.1634 0.064 Uiso 1 1 calc R U . . .
H20F H 0.1944 0.3778 0.2038 0.064 Uiso 1 1 calc R U . . .
C21 C -0.1725(4) 0.3923(3) 0.42254(17) 0.0457(14) Uani 1 1 d . U . . .
H21G H -0.1480 0.3931 0.3998 0.069 Uiso 1 1 calc R U . . .
H21H H -0.1447 0.4298 0.4388 0.069 Uiso 1 1 calc R U . . .
H21I H -0.2342 0.4006 0.4181 0.069 Uiso 1 1 calc R U . . .
C127 C 0.2371(4) 0.5446(3) 0.33100(16) 0.0446(14) Uani 1 1 d . U . . .
H12M H 0.2937 0.5292 0.3259 0.067 Uiso 1 1 calc R U . . .
H12N H 0.1997 0.5504 0.3084 0.067 Uiso 1 1 calc R U . . .
H12O H 0.2119 0.5084 0.3453 0.067 Uiso 1 1 calc R U . . .
C219 C 0.4128(4) 0.2386(3) 0.02281(16) 0.0463(14) Uani 1 1 d . U . . .
H219 H 0.4071 0.1888 0.0175 0.056 Uiso 1 1 calc R U . . .
N22 N 0.6676(2) 1.0006(2) 0.08397(10) 0.0257(8) Uani 1 1 d . U . . .
C323 C 0.6420(3) 1.0668(3) 0.10293(14) 0.0314(11) Uani 1 1 d . U . . .
H323 H 0.6906 1.0792 0.1220 0.038 Uiso 1 1 calc R U . . .
C326 C 0.6011(3) 0.9732(3) 0.05408(14) 0.0374(12) Uani 1 1 d . U . . .
H326 H 0.5479 1.0006 0.0562 0.045 Uiso 1 1 calc R U . . .
C325 C 0.5616(3) 1.0543(3) 0.12253(15) 0.0372(12) Uani 1 1 d . U . . .
H32D H 0.5701 1.0126 0.1379 0.056 Uiso 1 1 calc R U . . .
H32E H 0.5109 1.0458 0.1048 0.056 Uiso 1 1 calc R U . . .
H32F H 0.5530 1.0967 0.1373 0.056 Uiso 1 1 calc R U . . .
C111 C 0.9226(3) 0.8160(3) 0.46884(15) 0.0417(13) Uani 1 1 d . U . . .
H111 H 0.9610 0.8519 0.4801 0.050 Uiso 1 1 calc R U . . .
C114 C 0.8656(3) 0.9091(3) 0.42360(15) 0.0403(13) Uani 1 1 d . U . . .
H11A H 0.8226 0.9116 0.4024 0.060 Uiso 1 1 calc R U . . .
H11B H 0.9225 0.9212 0.4170 0.060 Uiso 1 1 calc R U . . .
H11C H 0.8518 0.9431 0.4421 0.060 Uiso 1 1 calc R U . . .
C328 C 0.5773(3) 0.8932(3) 0.05861(17) 0.0488(15) Uani 1 1 d . U . . .
H32G H 0.5617 0.8862 0.0827 0.073 Uiso 1 1 calc R U . . .
H32H H 0.6266 0.8638 0.0551 0.073 Uiso 1 1 calc R U . . .
H32I H 0.5286 0.8791 0.0408 0.073 Uiso 1 1 calc R U . . .
C152 C 0.6625(4) 1.0001(3) 0.42308(16) 0.0439(14) Uani 1 1 d . U . . .
H152 H 0.6754 0.9904 0.3995 0.053 Uiso 1 1 calc R U . . .
C206 C 0.2278(4) 0.4404(3) 0.06654(15) 0.0468(15) Uani 1 1 d . U . . .
H20G H 0.2353 0.4913 0.0731 0.070 Uiso 1 1 calc R U . . .
H20H H 0.1763 0.4332 0.0492 0.070 Uiso 1 1 calc R U . . .
H20I H 0.2780 0.4241 0.0559 0.070 Uiso 1 1 calc R U . . .
C321 C 1.1148(4) 0.9801(3) 0.23539(15) 0.0497(15) Uani 1 1 d . U . . .
H32J H 1.1128 0.9318 0.2247 0.074 Uiso 1 1 calc R U . . .
H32K H 1.0640 0.9869 0.2476 0.074 Uiso 1 1 calc R U . . .
H32L H 1.1666 0.9862 0.2527 0.074 Uiso 1 1 calc R U . . .
C225 C 0.8930(4) 0.5355(3) 0.03217(15) 0.0425(13) Uani 1 1 d . U . . .
H22J H 0.8391 0.5606 0.0328 0.064 Uiso 1 1 calc R U . . .
H22K H 0.8974 0.5193 0.0076 0.064 Uiso 1 1 calc R U . . .
H22L H 0.9414 0.5680 0.0405 0.064 Uiso 1 1 calc R U . . .
C14 C -0.0479(3) 0.1912(3) 0.29546(14) 0.0372(12) Uani 1 1 d . U . . .
H14G H -0.0574 0.1988 0.3205 0.056 Uiso 1 1 calc R U . . .
H14H H 0.0043 0.1637 0.2946 0.056 Uiso 1 1 calc R U . . .
H14I H -0.0971 0.1647 0.2825 0.056 Uiso 1 1 calc R U . . .
C32 C 0.3984(4) 0.3988(3) 0.30931(16) 0.0446(14) Uani 1 1 d . U . . .
H32 H 0.4305 0.4350 0.2992 0.054 Uiso 1 1 calc R U . . .
C210 C 0.4665(4) 0.6055(3) 0.23352(16) 0.0446(13) Uani 1 1 d . U . . .
H210 H 0.4663 0.6430 0.2509 0.054 Uiso 1 1 calc R U . . .
C39 C 0.1713(4) 0.0479(3) 0.47729(17) 0.0474(14) Uani 1 1 d . U . . .
H39 H 0.1843 0.0471 0.5026 0.057 Uiso 1 1 calc R U . . .
C50 C 0.0419(4) 0.5746(3) 0.45928(18) 0.0469(14) Uani 1 1 d . U . . .
H50 H 0.0308 0.6193 0.4700 0.056 Uiso 1 1 calc R U . . .
C221 C 0.4489(4) 0.4679(3) 0.04621(16) 0.0461(14) Uani 1 1 d . U . . .
H22M H 0.4476 0.4778 0.0718 0.069 Uiso 1 1 calc R U . . .
H22N H 0.4047 0.4954 0.0322 0.069 Uiso 1 1 calc R U . . .
H22O H 0.5055 0.4816 0.0397 0.069 Uiso 1 1 calc R U . . .
C216 C 0.4317(3) 0.3873(3) 0.03819(14) 0.0359(12) Uani 1 1 d . U . . .
C133 C 0.5943(4) 0.5390(4) 0.47656(17) 0.0527(15) Uani 1 1 d . U . . .
H133 H 0.6112 0.5343 0.5015 0.063 Uiso 1 1 calc R U . . .
C339 C 0.7153(4) 0.9921(4) 0.22488(15) 0.0491(15) Uani 1 1 d . U . . .
H339 H 0.6804 0.9668 0.2395 0.059 Uiso 1 1 calc R U . . .
C240 C 0.6885(4) 0.6638(3) 0.18997(18) 0.0501(15) Uani 1 1 d . U . . .
H240 H 0.6754 0.7074 0.2012 0.060 Uiso 1 1 calc R U . . .
C351 C 0.9663(4) 0.6458(3) 0.23449(15) 0.0440(14) Uani 1 1 d . U . . .
H351 H 0.9336 0.6035 0.2376 0.053 Uiso 1 1 calc R U . . .
C203 C 0.2154(4) 0.5024(3) 0.16768(16) 0.0452(14) Uani 1 1 d . U . . .
H20J H 0.2523 0.5403 0.1597 0.068 Uiso 1 1 calc R U . . .
H20K H 0.2045 0.5131 0.1923 0.068 Uiso 1 1 calc R U . . .
H20L H 0.1609 0.4998 0.1519 0.068 Uiso 1 1 calc R U . . .
C13 C -0.0191(4) 0.4665(3) 0.30451(16) 0.0505(15) Uani 1 1 d . U . . .
H13D H -0.0304 0.4562 0.3290 0.076 Uiso 1 1 calc R U . . .
H13E H -0.0629 0.4984 0.2934 0.076 Uiso 1 1 calc R U . . .
H13F H 0.0377 0.4897 0.3053 0.076 Uiso 1 1 calc R U . . .
C109 C 0.8673(3) 0.6941(3) 0.46644(16) 0.0426(13) Uani 1 1 d . U . . .
H109 H 0.8681 0.6475 0.4761 0.051 Uiso 1 1 calc R U . . .
C51 C 0.0034(4) 0.5566(3) 0.42437(18) 0.0467(14) Uani 1 1 d . U . . .
H51 H -0.0336 0.5891 0.4114 0.056 Uiso 1 1 calc R U . . .
C239 C 0.7221(4) 0.6073(3) 0.21077(17) 0.0485(14) Uani 1 1 d . U . . .
H239 H 0.7290 0.6121 0.2361 0.058 Uiso 1 1 calc R U . . .
C332 C 0.8360(4) 0.8443(3) -0.02366(15) 0.0416(13) Uani 1 1 d . U . . .
H332 H 0.8434 0.8310 -0.0475 0.050 Uiso 1 1 calc R U . . .
C9 C -0.0072(3) 0.3967(4) 0.24596(15) 0.0455(14) Uani 1 1 d . U . . .
H9 H 0.0039 0.4408 0.2351 0.055 Uiso 1 1 calc R U . . .
C121 C 0.5915(4) 0.9811(3) 0.32032(17) 0.0496(16) Uani 1 1 d . U . . .
H12P H 0.6291 0.9698 0.3422 0.074 Uiso 1 1 calc R U . . .
H12Q H 0.5359 0.9964 0.3266 0.074 Uiso 1 1 calc R U . . .
H12R H 0.6179 1.0197 0.3079 0.074 Uiso 1 1 calc R U . . .
C244 C 0.6764(3) 0.5837(3) 0.09440(15) 0.0405(13) Uani 1 1 d . U . . .
H24D H 0.6963 0.5371 0.0869 0.061 Uiso 1 1 calc R U . . .
H24E H 0.7057 0.6219 0.0828 0.061 Uiso 1 1 calc R U . . .
H24F H 0.6143 0.5863 0.0875 0.061 Uiso 1 1 calc R U . . .
C49 C 0.0964(4) 0.5266(3) 0.47822(17) 0.0461(14) Uani 1 1 d . U . . .
H49 H 0.1215 0.5385 0.5019 0.055 Uiso 1 1 calc R U . . .
N19 N 1.2547(2) 0.9099(2) 0.12681(13) 0.0357(10) Uani 1 1 d . U . . .
C301 C 1.2839(3) 0.8700(3) 0.09536(17) 0.0424(13) Uani 1 1 d . U . . .
H301 H 1.2321 0.8442 0.0826 0.051 Uiso 1 1 calc R U . . .
C218 C 0.4211(4) 0.2863(4) -0.00496(17) 0.0510(15) Uani 1 1 d . U . . .
H218 H 0.4207 0.2688 -0.0288 0.061 Uiso 1 1 calc R U . . .
C333 C 0.8102(3) 0.7928(3) -0.00002(15) 0.0368(12) Uani 1 1 d . U . . .
H333 H 0.8019 0.7443 -0.0079 0.044 Uiso 1 1 calc R U . . .
C113 C 0.7479(4) 0.6490(3) 0.41822(17) 0.0473(15) Uani 1 1 d . U . . .
H11D H 0.7568 0.6050 0.4318 0.071 Uiso 1 1 calc R U . . .
H11E H 0.7593 0.6402 0.3935 0.071 Uiso 1 1 calc R U . . .
H11F H 0.6885 0.6639 0.4182 0.071 Uiso 1 1 calc R U . . .
C36 C 0.1963(4) 0.2798(4) 0.28188(16) 0.0508(16) Uani 1 1 d . U . . .
H36A H 0.1881 0.3014 0.2582 0.076 Uiso 1 1 calc R U . . .
H36B H 0.1460 0.2886 0.2942 0.076 Uiso 1 1 calc R U . . .
H36C H 0.2034 0.2281 0.2791 0.076 Uiso 1 1 calc R U . . .
C132 C 0.6163(4) 0.4863(4) 0.45304(19) 0.0549(16) Uani 1 1 d . U . . .
H132 H 0.6461 0.4455 0.4620 0.066 Uiso 1 1 calc R U . . .
C234 C 0.7370(4) 0.3136(3) 0.03716(16) 0.0428(13) Uani 1 1 d . U . . .
B7 B 1.1681(3) 0.8976(3) 0.13555(16) 0.0266(11) Uani 1 1 d . U . . .
C336 C 0.7733(4) 0.7551(3) 0.06130(15) 0.0396(13) Uani 1 1 d . U . . .
H33D H 0.7665 0.7780 0.0844 0.059 Uiso 1 1 calc R U . . .
H33E H 0.8191 0.7202 0.0647 0.059 Uiso 1 1 calc R U . . .
H33F H 0.7194 0.7306 0.0515 0.059 Uiso 1 1 calc R U . . .
C222 C 0.4037(4) 0.2097(3) 0.08830(16) 0.0454(14) Uani 1 1 d . U . . .
H22P H 0.3981 0.1612 0.0778 0.068 Uiso 1 1 calc R U . . .
H22Q H 0.3525 0.2203 0.0997 0.068 Uiso 1 1 calc R U . . .
H22R H 0.4546 0.2132 0.1062 0.068 Uiso 1 1 calc R U . . .
C314 C 1.1860(4) 0.7108(3) 0.15513(16) 0.0498(15) Uani 1 1 d . U . . .
H31D H 1.1786 0.7578 0.1662 0.075 Uiso 1 1 calc R U . . .
H31E H 1.2472 0.7002 0.1573 0.075 Uiso 1 1 calc R U . . .
H31F H 1.1557 0.6741 0.1673 0.075 Uiso 1 1 calc R U . . .
C310 C 1.1172(4) 0.6471(3) 0.05771(17) 0.0431(13) Uani 1 1 d . U . . .
H310 H 1.1195 0.6046 0.0437 0.052 Uiso 1 1 calc R U . . .
C350 C 1.0440(4) 0.6596(3) 0.25641(16) 0.0522(17) Uani 1 1 d . U . . .
H350 H 1.0634 0.6270 0.2746 0.063 Uiso 1 1 calc R U . . .
C40 C 0.1209(4) -0.0079(3) 0.45923(18) 0.0480(14) Uani 1 1 d . U . . .
H40 H 0.0996 -0.0456 0.4725 0.058 Uiso 1 1 calc R U . . .
C248 C 0.5880(4) 0.1843(3) 0.20115(15) 0.0400(13) Uani 1 1 d . U . . .
H248 H 0.6482 0.1813 0.2010 0.048 Uiso 1 1 calc R U . . .
C217 C 0.4301(4) 0.3601(3) 0.00276(15) 0.0456(14) Uani 1 1 d . U . . .
H217 H 0.4352 0.3923 -0.0161 0.055 Uiso 1 1 calc R U . . .
C235 C 0.8994(4) 0.2949(3) 0.12325(18) 0.0535(16) Uani 1 1 d . U . . .
H23A H 0.9433 0.2588 0.1282 0.080 Uiso 1 1 calc R U . . .
H23B H 0.8594 0.2924 0.1412 0.080 Uiso 1 1 calc R U . . .
H23C H 0.9269 0.3426 0.1243 0.080 Uiso 1 1 calc R U . . .
C110 C 0.9237(4) 0.7472(3) 0.48300(16) 0.0482(15) Uani 1 1 d . U . . .
H110 H 0.9623 0.7367 0.5036 0.058 Uiso 1 1 calc R U . . .
C18 C -0.1745(4) 0.2414(4) 0.48904(16) 0.0536(15) Uani 1 1 d . U . . .
H18 H -0.1943 0.2343 0.5116 0.064 Uiso 1 1 calc R U . . .
C17 C -0.1875(4) 0.3061(4) 0.47280(15) 0.0502(15) Uani 1 1 d . U . . .
H17 H -0.2168 0.3423 0.4840 0.060 Uiso 1 1 calc R U . . .
C241 C 0.6744(3) 0.6561(3) 0.15267(17) 0.0425(13) Uani 1 1 d . U . . .
H241 H 0.6493 0.6940 0.1388 0.051 Uiso 1 1 calc R U . . .
C341 C 0.8090(4) 1.0938(3) 0.21679(15) 0.0435(13) Uani 1 1 d . U . . .
H341 H 0.8364 1.1374 0.2257 0.052 Uiso 1 1 calc R U . . .
C304 C 1.3233(3) 0.9549(3) 0.1487(2) 0.0536(16) Uani 1 1 d . U . . .
H304 H 1.3793 0.9368 0.1426 0.064 Uiso 1 1 calc R U . . .
C250 C 0.4563(4) 0.1368(3) 0.21997(16) 0.0535(15) Uani 1 1 d . U . . .
H250 H 0.4275 0.1022 0.2326 0.064 Uiso 1 1 calc R U . . .
C136 C 0.5286(4) 0.6586(4) 0.49075(16) 0.0570(17) Uani 1 1 d . U . . .
H13G H 0.4956 0.6960 0.4778 0.086 Uiso 1 1 calc R U . . .
H13H H 0.5828 0.6793 0.5027 0.086 Uiso 1 1 calc R U . . .
H13I H 0.4953 0.6384 0.5087 0.086 Uiso 1 1 calc R U . . .
C19 C -0.1327(4) 0.1856(4) 0.47333(16) 0.0511(15) Uani 1 1 d . U . . .
H19 H -0.1250 0.1413 0.4851 0.061 Uiso 1 1 calc R U . . .
C340 C 0.7578(4) 1.0555(4) 0.23820(16) 0.0539(16) Uani 1 1 d . U . . .
H340 H 0.7520 1.0725 0.2617 0.065 Uiso 1 1 calc R U . . .
C324 C 0.6310(4) 1.1328(3) 0.07845(18) 0.0493(15) Uani 1 1 d . U . . .
H32M H 0.6825 1.1397 0.0666 0.074 Uiso 1 1 calc R U . . .
H32N H 0.6225 1.1755 0.0930 0.074 Uiso 1 1 calc R U . . .
H32O H 0.5810 1.1248 0.0603 0.074 Uiso 1 1 calc R U . . .
C249 C 0.5448(4) 0.1336(3) 0.21979(16) 0.0503(15) Uani 1 1 d . U . . .
H249 H 0.5759 0.0969 0.2323 0.060 Uiso 1 1 calc R U . . .
C10 C -0.0092(3) 0.3330(4) 0.22566(16) 0.0484(14) Uani 1 1 d . U . . .
H10 H -0.0011 0.3342 0.2011 0.058 Uiso 1 1 calc R U . . .
C22 C -0.0549(4) 0.1374(3) 0.42195(19) 0.0569(17) Uani 1 1 d . U . . .
H22S H -0.0515 0.0955 0.4373 0.085 Uiso 1 1 calc R U . . .
H22T H 0.0032 0.1543 0.4190 0.085 Uiso 1 1 calc R U . . .
H22U H -0.0861 0.1241 0.3985 0.085 Uiso 1 1 calc R U . . .
C150 C 0.6699(4) 1.0827(3) 0.47553(17) 0.0523(15) Uani 1 1 d . U . . .
H150 H 0.6862 1.1278 0.4866 0.063 Uiso 1 1 calc R U . . .
C349 C 1.0928(4) 0.7209(3) 0.25164(17) 0.0552(18) Uani 1 1 d . U . . .
H349 H 1.1453 0.7304 0.2666 0.066 Uiso 1 1 calc R U . . .
C43 C 0.2551(4) 0.1673(3) 0.47826(16) 0.0492(15) Uani 1 1 d . U . . .
H43A H 0.2716 0.2019 0.4610 0.074 Uiso 1 1 calc R U . . .
H43B H 0.3068 0.1487 0.4920 0.074 Uiso 1 1 calc R U . . .
H43C H 0.2203 0.1909 0.4947 0.074 Uiso 1 1 calc R U . . .
C149 C 0.6271(4) 1.0310(3) 0.49408(17) 0.0464(14) Uani 1 1 d . U . . .
H149 H 0.6157 1.0407 0.5179 0.056 Uiso 1 1 calc R U . . .
C233 C 0.7606(5) 0.2549(3) 0.01661(19) 0.0584(16) Uani 1 1 d . U . . .
H233 H 0.7307 0.2456 -0.0066 0.070 Uiso 1 1 calc R U . . .
C105 C 0.9006(4) 0.9288(3) 0.30703(19) 0.0602(18) Uani 1 1 d . U . . .
H10A H 0.8973 0.9533 0.3301 0.090 Uiso 1 1 calc R U . . .
H10B H 0.8921 0.9633 0.2877 0.090 Uiso 1 1 calc R U . . .
H10C H 0.9570 0.9074 0.3073 0.090 Uiso 1 1 calc R U . . .
C303 C 1.3181(4) 0.9203(3) 0.06792(19) 0.0606(18) Uani 1 1 d . U . . .
H30A H 1.2753 0.9564 0.0608 0.091 Uiso 1 1 calc R U . . .
H30B H 1.3292 0.8923 0.0468 0.091 Uiso 1 1 calc R U . . .
H30C H 1.3714 0.9442 0.0788 0.091 Uiso 1 1 calc R U . . .
C151 C 0.6885(4) 1.0669(3) 0.44021(18) 0.0551(16) Uani 1 1 d . U . . .
H151 H 0.7185 1.1013 0.4280 0.066 Uiso 1 1 calc R U . . .
C302 C 1.3507(4) 0.8121(3) 0.1070(2) 0.0622(19) Uani 1 1 d . U . . .
H30D H 1.3282 0.7805 0.1243 0.093 Uiso 1 1 calc R U . . .
H30E H 1.4043 0.8354 0.1181 0.093 Uiso 1 1 calc R U . . .
H30F H 1.3619 0.7838 0.0859 0.093 Uiso 1 1 calc R U . . .
C236 C 0.6646(4) 0.3626(4) 0.02247(17) 0.0607(17) Uani 1 1 d . U . . .
H23D H 0.6572 0.3999 0.0404 0.091 Uiso 1 1 calc R U . . .
H23E H 0.6111 0.3343 0.0170 0.091 Uiso 1 1 calc R U . . .
H23F H 0.6791 0.3848 0.0006 0.091 Uiso 1 1 calc R U . . .
C103 C 0.8880(4) 0.6939(3) 0.3373(2) 0.0618(19) Uani 1 1 d . U . . .
H10D H 0.8408 0.6836 0.3181 0.093 Uiso 1 1 calc R U . . .
H10E H 0.8711 0.6786 0.3602 0.093 Uiso 1 1 calc R U . . .
H10F H 0.9389 0.6681 0.3322 0.093 Uiso 1 1 calc R U . . .
C306 C 1.3225(4) 1.0359(3) 0.1394(2) 0.067(2) Uani 1 1 d . U . . .
H30G H 1.3231 1.0409 0.1135 0.101 Uiso 1 1 calc R U . . .
H30H H 1.3734 1.0603 0.1523 0.101 Uiso 1 1 calc R U . . .
H30I H 1.2707 1.0573 0.1465 0.101 Uiso 1 1 calc R U . . .
C251 C 0.4096(4) 0.1907(3) 0.20169(17) 0.0522(15) Uani 1 1 d . U . . .
H251 H 0.3493 0.1928 0.2019 0.063 Uiso 1 1 calc R U . . .
C231 C 0.8722(5) 0.2223(3) 0.0639(2) 0.0627(17) Uani 1 1 d . U . . .
H231 H 0.9171 0.1915 0.0725 0.075 Uiso 1 1 calc R U . . .
C327 C 0.6259(4) 0.9878(4) 0.01590(15) 0.0588(18) Uani 1 1 d . U . . .
H32P H 0.6399 1.0388 0.0140 0.088 Uiso 1 1 calc R U . . .
H32Q H 0.5774 0.9742 -0.0022 0.088 Uiso 1 1 calc R U . . .
H32R H 0.6758 0.9595 0.0119 0.088 Uiso 1 1 calc R U . . .
C106 C 0.8326(4) 0.8300(4) 0.26471(16) 0.0563(17) Uani 1 1 d . U . . .
H10G H 0.7868 0.7931 0.2613 0.084 Uiso 1 1 calc R U . . .
H10H H 0.8883 0.8075 0.2646 0.084 Uiso 1 1 calc R U . . .
H10I H 0.8243 0.8642 0.2452 0.084 Uiso 1 1 calc R U . . .
C232 C 0.8268(5) 0.2105(3) 0.0296(2) 0.0665(18) Uani 1 1 d . U . . .
H232 H 0.8416 0.1718 0.0151 0.080 Uiso 1 1 calc R U . . .
C305 C 1.3237(4) 0.9434(4) 0.1889(2) 0.071(2) Uani 1 1 d . U . . .
H30J H 1.3250 0.8920 0.1936 0.106 Uiso 1 1 calc R U . . .
H30K H 1.2718 0.9634 0.1967 0.106 Uiso 1 1 calc R U . . .
H30L H 1.3745 0.9674 0.2021 0.106 Uiso 1 1 calc R U . . .
C102 C 0.9807(4) 0.7983(4) 0.3662(2) 0.085(3) Uani 1 1 d . U . . .
H10J H 0.9885 0.8503 0.3644 0.127 Uiso 1 1 calc R U . . .
H10K H 1.0333 0.7747 0.3615 0.127 Uiso 1 1 calc R U . . .
H10L H 0.9679 0.7869 0.3903 0.127 Uiso 1 1 calc R U . . .
C1 C -0.237(2) 0.3433(19) 0.3028(9) 0.038(2) Uani 0.338(15) 1 d . U P A 1
H1 H -0.1846 0.3704 0.2976 0.045 Uiso 0.3384 1 calc . U P A 1
C2A C -0.257(5) 0.297(3) 0.2693(15) 0.053(5) Uani 0.338(15) 1 d D U P A 2
H2A1 H -0.1990 0.2974 0.2624 0.079 Uiso 0.338(15) 1 calc R U P A 2
H2A2 H -0.2944 0.3252 0.2520 0.079 Uiso 0.338(15) 1 calc R U P A 2
H2A3 H -0.2797 0.2482 0.2694 0.079 Uiso 0.338(15) 1 calc R U P A 2
C3A C -0.2597(17) 0.4041(11) 0.3133(6) 0.047(2) Uani 0.338(15) 1 d D U P A 2
H3A1 H -0.2892 0.4120 0.3345 0.071 Uiso 0.338(15) 1 calc R U P A 2
H3A2 H -0.2918 0.4264 0.2926 0.071 Uiso 0.338(15) 1 calc R U P A 2
H3A3 H -0.2017 0.4254 0.3177 0.071 Uiso 0.338(15) 1 calc R U P A 2
C1A C -0.2548(11) 0.3313(9) 0.3066(4) 0.038(2) Uani 0.662(15) 1 d . U P A 2
H1A H -0.3159 0.3193 0.3095 0.045 Uiso 0.6616 1 calc . U P A 2
C2 C -0.276(2) 0.2933(13) 0.2705(7) 0.053(5) Uani 0.662(15) 1 d D U P A 1
H2A H -0.2367 0.2540 0.2677 0.079 Uiso 0.662(15) 1 calc R U P A 1
H2B H -0.2831 0.3210 0.2486 0.079 Uiso 0.662(15) 1 calc R U P A 1
H2C H -0.3315 0.2738 0.2752 0.079 Uiso 0.662(15) 1 calc R U P A 1
C3 C -0.3110(9) 0.3956(5) 0.3126(3) 0.047(2) Uani 0.662(15) 1 d D U P A 1
H3A H -0.3624 0.3672 0.3159 0.071 Uiso 0.662(15) 1 calc R U P A 1
H3B H -0.3248 0.4290 0.2930 0.071 Uiso 0.662(15) 1 calc R U P A 1
H3C H -0.2909 0.4226 0.3347 0.071 Uiso 0.662(15) 1 calc R U P A 1
C4 C -0.2892(12) 0.2440(9) 0.3451(5) 0.035(2) Uani 0.439(12) 1 d D U P A 1
H4 H -0.3354 0.2449 0.3242 0.042 Uiso 0.439(12) 1 calc R U P A 1
C5 C -0.2573(8) 0.1656(5) 0.3494(4) 0.044(2) Uani 0.561(12) 1 d D U P A 1
H5A H -0.2317 0.1509 0.3280 0.067 Uiso 0.561(12) 1 calc R U P A 1
H5B H -0.3059 0.1334 0.3523 0.067 Uiso 0.561(12) 1 calc R U P A 1
H5C H -0.2143 0.1633 0.3705 0.067 Uiso 0.561(12) 1 calc R U P A 1
C6 C -0.3299(12) 0.2643(10) 0.3806(4) 0.039(4) Uani 0.561(12) 1 d D U P A 1
H6A H -0.3507 0.3133 0.3790 0.058 Uiso 0.561(12) 1 calc R U P A 1
H6B H -0.2861 0.2608 0.4014 0.058 Uiso 0.561(12) 1 calc R U P A 1
H6C H -0.3778 0.2311 0.3831 0.058 Uiso 0.561(12) 1 calc R U P A 1
C4A C -0.2727(9) 0.2362(7) 0.3556(4) 0.035(2) Uani 0.561(12) 1 d D U P A 2
H4A H -0.2341 0.2200 0.3770 0.042 Uiso 0.561(12) 1 calc R U P A 2
C5A C -0.3006(11) 0.1678(7) 0.3345(4) 0.044(2) Uani 0.439(12) 1 d D U P A 2
H5A1 H -0.2509 0.1470 0.3252 0.067 Uiso 0.439(12) 1 calc R U P A 2
H5A2 H -0.3443 0.1786 0.3146 0.067 Uiso 0.439(12) 1 calc R U P A 2
H5A3 H -0.3244 0.1336 0.3503 0.067 Uiso 0.439(12) 1 calc R U P A 2
C6A C -0.3472(16) 0.2719(13) 0.3712(6) 0.039(4) Uani 0.439(12) 1 d D U P A 2
H6A1 H -0.3263 0.3160 0.3842 0.058 Uiso 0.439(12) 1 calc R U P A 2
H6A2 H -0.3710 0.2392 0.3877 0.058 Uiso 0.439(12) 1 calc R U P A 2
H6A3 H -0.3920 0.2832 0.3518 0.058 Uiso 0.439(12) 1 calc R U P A 2
C23 C 0.3706(11) 0.1242(9) 0.3256(4) 0.034(2) Uani 0.577(9) 1 d D U P B 1
H23 H 0.3301 0.1586 0.3129 0.040 Uiso 0.5765 1 calc . U P B 1
C24 C 0.3537(7) 0.0534(6) 0.3048(3) 0.046(2) Uani 0.577(9) 1 d D U P B 1
H24G H 0.3596 0.0607 0.2795 0.070 Uiso 0.577(9) 1 calc R U P B 1
H24H H 0.2955 0.0356 0.3070 0.070 Uiso 0.577(9) 1 calc R U P B 1
H24I H 0.3953 0.0183 0.3146 0.070 Uiso 0.577(9) 1 calc R U P B 1
C25 C 0.4599(14) 0.1579(17) 0.3252(9) 0.044(4) Uani 0.577(9) 1 d D U P B 1
H25A H 0.5027 0.1283 0.3387 0.065 Uiso 0.577(9) 1 calc R U P B 1
H25B H 0.4619 0.2060 0.3361 0.065 Uiso 0.577(9) 1 calc R U P B 1
H25C H 0.4723 0.1609 0.3003 0.065 Uiso 0.577(9) 1 calc R U P B 1
C23A C 0.3776(16) 0.1090(13) 0.3320(5) 0.034(2) Uani 0.423(9) 1 d D U P B 2
H23G H 0.4096 0.0633 0.3349 0.040 Uiso 0.4235 1 calc . U P B 2
C24A C 0.3043(9) 0.0939(8) 0.3002(4) 0.046(2) Uani 0.423(9) 1 d D U P B 2
H24J H 0.2677 0.0539 0.3061 0.070 Uiso 0.423(9) 1 calc R U P B 2
H24K H 0.3298 0.0817 0.2784 0.070 Uiso 0.423(9) 1 calc R U P B 2
H24L H 0.2698 0.1367 0.2961 0.070 Uiso 0.423(9) 1 calc R U P B 2
C25A C 0.444(2) 0.165(2) 0.3220(12) 0.044(4) Uani 0.423(9) 1 d D U P B 2
H25D H 0.4156 0.2107 0.3167 0.065 Uiso 0.423(9) 1 calc R U P B 2
H25E H 0.4690 0.1484 0.3009 0.065 Uiso 0.423(9) 1 calc R U P B 2
H25F H 0.4896 0.1727 0.3422 0.065 Uiso 0.423(9) 1 calc R U P B 2
C26 C 0.3956(8) 0.0677(6) 0.3865(3) 0.032(2) Uani 0.567(9) 1 d D U P B 1
H26 H 0.4457 0.0561 0.3737 0.038 Uiso 0.5666 1 calc . U P B 1
C27 C 0.3459(18) -0.0042(11) 0.3910(12) 0.047(4) Uani 0.567(9) 1 d D U P B 1
H27A H 0.2978 0.0049 0.4046 0.071 Uiso 0.567(9) 1 calc R U P B 1
H27B H 0.3847 -0.0379 0.4040 0.071 Uiso 0.567(9) 1 calc R U P B 1
H27C H 0.3240 -0.0245 0.3674 0.071 Uiso 0.567(9) 1 calc R U P B 1
C28 C 0.4321(7) 0.0998(5) 0.4236(3) 0.044(2) Uani 0.567(9) 1 d D U P B 1
H28A H 0.4674 0.1425 0.4205 0.067 Uiso 0.567(9) 1 calc R U P B 1
H28B H 0.4674 0.0643 0.4371 0.067 Uiso 0.567(9) 1 calc R U P B 1
H28C H 0.3847 0.1128 0.4369 0.067 Uiso 0.567(9) 1 calc R U P B 1
C26A C 0.3784(10) 0.0732(9) 0.3976(4) 0.032(2) Uani 0.433(9) 1 d D U P B 2
H26A H 0.3497 0.0880 0.4187 0.038 Uiso 0.4334 1 calc . U P B 2
C27A C 0.362(3) -0.0086(14) 0.3902(15) 0.047(4) Uani 0.433(9) 1 d D U P B 2
H27D H 0.3793 -0.0219 0.3669 0.071 Uiso 0.433(9) 1 calc R U P B 2
H27E H 0.3006 -0.0200 0.3901 0.071 Uiso 0.433(9) 1 calc R U P B 2
H27F H 0.3951 -0.0355 0.4091 0.071 Uiso 0.433(9) 1 calc R U P B 2
C28A C 0.4776(8) 0.0882(7) 0.4065(4) 0.044(2) Uani 0.433(9) 1 d D U P B 2
H28D H 0.5001 0.0602 0.4272 0.067 Uiso 0.433(9) 1 calc R U P B 2
H28E H 0.4884 0.1392 0.4120 0.067 Uiso 0.433(9) 1 calc R U P B 2
H28F H 0.5063 0.0744 0.3858 0.067 Uiso 0.433(9) 1 calc R U P B 2
N2 N -0.0541(2) 0.3285(2) 0.33548(10) 0.0220(8) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N3 1.856(3) . ?
Ge1 N2 1.864(4) . ?
Ge1 C45 1.993(4) . ?
Ge1 B1 2.379(5) . ?
Ge1 Ge2 2.4650(7) . ?
Ge5 N14 1.851(4) . ?
Ge5 N15 1.856(4) . ?
Ge5 C245 1.983(5) . ?
Ge5 B5 2.374(5) . ?
Ge5 Ge6 2.4430(6) . ?
Ge7 N20 1.848(4) . ?
Ge7 N21 1.867(3) . ?
Ge7 C345 1.992(4) . ?
Ge7 B7 2.370(5) . ?
Ge7 Ge8 2.4508(6) . ?
Ge4 N12 1.853(3) . ?
Ge4 N11 1.862(3) . ?
Ge4 C146 1.955(4) . ?
Ge4 B4 2.371(5) . ?
Ge4 Ge3 2.4705(6) . ?
Ge8 N24 1.853(3) . ?
Ge8 N23 1.854(4) . ?
Ge8 C346 1.956(5) . ?
Ge8 B8 2.377(5) . ?
Ge6 N17 1.843(4) . ?
Ge6 N18 1.857(4) . ?
Ge6 C246 1.954(5) . ?
Ge6 B6 2.375(5) . ?
Ge3 N8 1.853(4) . ?
Ge3 N9 1.856(4) . ?
Ge3 C145 1.992(4) . ?
Ge3 B3 2.385(5) . ?
Ge2 N6 1.851(4) . ?
Ge2 N5 1.854(4) . ?
Ge2 C46 1.946(5) . ?
Ge2 B2 2.370(5) . ?
C226 N16 1.485(6) . ?
C226 C228 1.518(7) . ?
C226 C227 1.526(7) . ?
C226 H226 0.9800 . ?
N24 C337 1.417(6) . ?
N24 B8 1.458(6) . ?
N3 C15 1.416(5) . ?
N3 B1 1.455(6) . ?
C137 C142 1.397(6) . ?
C137 C138 1.411(6) . ?
C137 N12 1.418(5) . ?
N11 C129 1.410(6) . ?
N11 B4 1.474(6) . ?
N20 C307 1.414(6) . ?
N20 B7 1.464(6) . ?
N17 C229 1.416(6) . ?
N17 B6 1.473(6) . ?
N6 C37 1.426(6) . ?
N6 B2 1.453(6) . ?
N15 C215 1.421(6) . ?
N15 B5 1.463(6) . ?
C145 C146 1.339(6) . ?
C145 C147 1.479(6) . ?
N14 C207 1.414(6) . ?
N14 B5 1.470(6) . ?
N21 C315 1.418(5) . ?
N21 B7 1.468(7) . ?
N9 C115 1.418(6) . ?
N9 B3 1.483(6) . ?
N5 C29 1.426(5) . ?
N5 B2 1.469(6) . ?
N12 B4 1.454(6) . ?
C316 C317 1.382(7) . ?
C316 C315 1.404(6) . ?
C316 C321 1.506(7) . ?
C237 C242 1.400(7) . ?
C237 C238 1.400(7) . ?
C237 N18 1.415(6) . ?
N23 C329 1.408(6) . ?
N23 B8 1.473(6) . ?
B6 N16 1.407(6) . ?
B6 N18 1.468(6) . ?
C315 C320 1.396(6) . ?
C37 C42 1.396(6) . ?
C37 C38 1.399(7) . ?
N16 C223 1.473(6) . ?
C47 C52 1.385(7) . ?
C47 C48 1.391(7) . ?
C47 C45 1.462(6) . ?
C15 C20 1.392(7) . ?
C15 C16 1.404(7) . ?
C45 C46 1.336(6) . ?
C345 C346 1.340(6) . ?
C345 C347 1.475(6) . ?
C52 C51 1.389(7) . ?
C52 H52 0.9300 . ?
C207 C212 1.403(7) . ?
C207 C208 1.405(7) . ?
C337 C342 1.403(7) . ?
C337 C338 1.403(7) . ?
C115 C116 1.407(6) . ?
C115 C120 1.408(6) . ?
N8 C107 1.423(6) . ?
N8 B3 1.455(7) . ?
C30 C31 1.382(7) . ?
C30 C29 1.404(6) . ?
C30 C35 1.497(7) . ?
C223 C224 1.526(7) . ?
C223 C225 1.528(7) . ?
C223 H223 0.9800 . ?
C146 H146 0.9300 . ?
C16 C17 1.381(7) . ?
C16 C21 1.499(8) . ?
C246 C245 1.337(6) . ?
C246 H246 0.9300 . ?
C38 C39 1.386(7) . ?
C38 C43 1.507(7) . ?
C116 C117 1.383(7) . ?
C116 C121 1.498(7) . ?
C29 C34 1.391(7) . ?
N10 B4 1.420(6) . ?
N10 C123 1.476(6) . ?
N10 C126 1.476(6) . ?
C141 C140 1.367(7) . ?
C141 C142 1.391(6) . ?
C141 H141 0.9300 . ?
C142 C144 1.498(7) . ?
C329 C330 1.399(6) . ?
C329 C334 1.400(6) . ?
C129 C134 1.400(7) . ?
C129 C130 1.406(7) . ?
C307 C308 1.399(7) . ?
C307 C312 1.400(7) . ?
C123 C125 1.503(7) . ?
C123 C124 1.520(6) . ?
C123 H123 0.9800 . ?
C117 C118 1.377(7) . ?
C117 H117 0.9300 . ?
C342 C341 1.378(7) . ?
C342 C344 1.503(7) . ?
C120 C119 1.391(7) . ?
C120 C122 1.505(7) . ?
C124 H12A 0.9600 . ?
C124 H12B 0.9600 . ?
C124 H12C 0.9600 . ?
C245 C247 1.485(6) . ?
N7 B3 1.415(6) . ?
N7 C101 1.477(6) . ?
N7 C104 1.489(6) . ?
N13 B5 1.416(6) . ?
N13 C204 1.474(6) . ?
N13 C201 1.488(6) . ?
C201 C203 1.518(7) . ?
C201 C202 1.521(7) . ?
C201 H201 0.9800 . ?
C352 C351 1.373(7) . ?
C352 C347 1.386(6) . ?
C352 H352 0.9300 . ?
N4 C23A 1.38(2) . ?
N4 B2 1.413(6) . ?
N4 C26 1.446(13) . ?
N4 C26A 1.541(17) . ?
N4 C23 1.549(16) . ?
C128 C126 1.532(6) . ?
C128 H12D 0.9600 . ?
C128 H12E 0.9600 . ?
C128 H12F 0.9600 . ?
C215 C220 1.390(7) . ?
C215 C216 1.409(7) . ?
C312 C311 1.398(7) . ?
C312 C314 1.496(8) . ?
C12 C11 1.385(7) . ?
C12 C7 1.400(7) . ?
C12 C14 1.507(7) . ?
C313 C308 1.508(7) . ?
C313 H31A 0.9600 . ?
C313 H31B 0.9600 . ?
C313 H31C 0.9600 . ?
C130 C131 1.393(7) . ?
C130 C135 1.498(7) . ?
C8 C9 1.393(7) . ?
C8 C7 1.402(7) . ?
C8 C13 1.501(8) . ?
C247 C248 1.387(7) . ?
C247 C252 1.395(7) . ?
C125 H12G 0.9600 . ?
C125 H12H 0.9600 . ?
C125 H12I 0.9600 . ?
C134 C133 1.387(8) . ?
C134 C136 1.502(8) . ?
C309 C310 1.367(8) . ?
C309 C308 1.399(7) . ?
C309 H309 0.9300 . ?
C138 C139 1.383(7) . ?
C138 C143 1.493(7) . ?
C7 N2 1.424(6) . ?
C338 C339 1.385(7) . ?
C338 C343 1.504(7) . ?
C135 H13A 0.9600 . ?
C135 H13B 0.9600 . ?
C135 H13C 0.9600 . ?
C31 C32 1.368(8) . ?
C31 H31 0.9300 . ?
C208 C209 1.383(7) . ?
C208 C213 1.498(7) . ?
C48 C49 1.377(7) . ?
C48 H48 0.9300 . ?
C148 C149 1.400(7) . ?
C148 C147 1.404(7) . ?
C148 H148 0.9300 . ?
C42 C41 1.398(7) . ?
C42 C44 1.493(7) . ?
C317 C318 1.371(8) . ?
C317 H317 0.9300 . ?
C229 C230 1.393(7) . ?
C229 C234 1.407(8) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C320 C319 1.392(6) . ?
C320 C322 1.503(7) . ?
C34 C33 1.390(7) . ?
C34 C36 1.504(7) . ?
C334 C333 1.380(7) . ?
C334 C336 1.502(7) . ?
C204 C205 1.518(7) . ?
C204 C206 1.519(7) . ?
C204 H204 0.9800 . ?
C108 C109 1.386(7) . ?
C108 C107 1.397(7) . ?
C108 C113 1.503(7) . ?
C212 C211 1.391(7) . ?
C212 C214 1.502(7) . ?
C112 C111 1.389(7) . ?
C112 C107 1.399(6) . ?
C112 C114 1.494(7) . ?
C46 H46 0.9300 . ?
C119 C118 1.369(7) . ?
C119 H119 0.9300 . ?
C238 C239 1.389(7) . ?
C238 C243 1.498(8) . ?
C311 C310 1.364(8) . ?
C311 H311 0.9300 . ?
C347 C348 1.389(7) . ?
C41 C40 1.372(8) . ?
C41 H41 0.9300 . ?
C242 C241 1.387(7) . ?
C242 C244 1.502(7) . ?
C140 C139 1.374(7) . ?
C140 H140 0.9300 . ?
C126 C127 1.527(7) . ?
C126 H126 0.9800 . ?
C144 H14A 0.9600 . ?
C144 H14B 0.9600 . ?
C144 H14C 0.9600 . ?
C224 H22A 0.9600 . ?
C224 H22B 0.9600 . ?
C224 H22C 0.9600 . ?
C331 C330 1.379(7) . ?
C331 C332 1.385(7) . ?
C331 H331 0.9300 . ?
C330 C335 1.506(7) . ?
C322 H32A 0.9600 . ?
C322 H32B 0.9600 . ?
C322 H32C 0.9600 . ?
C348 C349 1.382(7) . ?
C348 H348 0.9300 . ?
C143 H14D 0.9600 . ?
C143 H14E 0.9600 . ?
C143 H14F 0.9600 . ?
C227 H22D 0.9600 . ?
C227 H22E 0.9600 . ?
C227 H22F 0.9600 . ?
B1 N1 1.411(6) . ?
B1 N2 1.486(6) . ?
C209 C210 1.374(8) . ?
C209 H209 0.9300 . ?
C211 C210 1.368(8) . ?
C211 H211 0.9300 . ?
C33 C32 1.374(8) . ?
C33 H33 0.9300 . ?
C147 C152 1.395(7) . ?
C220 C219 1.394(7) . ?
C220 C222 1.500(7) . ?
C20 C19 1.425(8) . ?
C20 C22 1.477(8) . ?
C228 H22G 0.9600 . ?
C228 H22H 0.9600 . ?
C228 H22I 0.9600 . ?
C213 H21A 0.9600 . ?
C213 H21B 0.9600 . ?
C213 H21C 0.9600 . ?
C335 H33A 0.9600 . ?
C335 H33B 0.9600 . ?
C335 H33C 0.9600 . ?
C139 H139 0.9300 . ?
C346 H346 0.9300 . ?
C104 C106 1.509(7) . ?
C104 C105 1.512(7) . ?
C104 H104 0.9800 . ?
C343 H34A 0.9600 . ?
C343 H34B 0.9600 . ?
C343 H34C 0.9600 . ?
C230 C231 1.404(8) . ?
C230 C235 1.499(9) . ?
C319 C318 1.378(7) . ?
C319 H319 0.9300 . ?
C344 H34D 0.9600 . ?
C344 H34E 0.9600 . ?
C344 H34F 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C252 C251 1.382(7) . ?
C252 H252 0.9300 . ?
C214 H21D 0.9600 . ?
C214 H21E 0.9600 . ?
C214 H21F 0.9600 . ?
C101 C102 1.462(8) . ?
C101 C103 1.469(8) . ?
C101 H101 0.9800 . ?
C318 H318 0.9300 . ?
C243 H24A 0.9600 . ?
C243 H24B 0.9600 . ?
C243 H24C 0.9600 . ?
C118 H118 0.9300 . ?
N1 C1A 1.438(16) . ?
N1 C4 1.445(18) . ?
N1 C4A 1.520(14) . ?
N1 C1 1.62(3) . ?
B8 N22 1.411(6) . ?
C11 C10 1.371(8) . ?
C11 H11 0.9300 . ?
C131 C132 1.386(8) . ?
C131 H131 0.9300 . ?
C122 H12J 0.9600 . ?
C122 H12K 0.9600 . ?
C122 H12L 0.9600 . ?
C205 H20A 0.9600 . ?
C205 H20B 0.9600 . ?
C205 H20C 0.9600 . ?
C202 H20D 0.9600 . ?
C202 H20E 0.9600 . ?
C202 H20F 0.9600 . ?
C21 H21G 0.9600 . ?
C21 H21H 0.9600 . ?
C21 H21I 0.9600 . ?
C127 H12M 0.9600 . ?
C127 H12N 0.9600 . ?
C127 H12O 0.9600 . ?
C219 C218 1.374(8) . ?
C219 H219 0.9300 . ?
N22 C323 1.473(6) . ?
N22 C326 1.479(6) . ?
C323 C324 1.522(7) . ?
C323 C325 1.524(7) . ?
C323 H323 0.9800 . ?
C326 C328 1.520(8) . ?
C326 C327 1.530(8) . ?
C326 H326 0.9800 . ?
C325 H32D 0.9600 . ?
C325 H32E 0.9600 . ?
C325 H32F 0.9600 . ?
C111 C110 1.373(8) . ?
C111 H111 0.9300 . ?
C114 H11A 0.9600 . ?
C114 H11B 0.9600 . ?
C114 H11C 0.9600 . ?
C328 H32G 0.9600 . ?
C328 H32H 0.9600 . ?
C328 H32I 0.9600 . ?
C152 C151 1.392(7) . ?
C152 H152 0.9300 . ?
C206 H20G 0.9600 . ?
C206 H20H 0.9600 . ?
C206 H20I 0.9600 . ?
C321 H32J 0.9600 . ?
C321 H32K 0.9600 . ?
C321 H32L 0.9600 . ?
C225 H22J 0.9600 . ?
C225 H22K 0.9600 . ?
C225 H22L 0.9600 . ?
C14 H14G 0.9600 . ?
C14 H14H 0.9600 . ?
C14 H14I 0.9600 . ?
C32 H32 0.9300 . ?
C210 H210 0.9300 . ?
C39 C40 1.377(8) . ?
C39 H39 0.9300 . ?
C50 C49 1.368(8) . ?
C50 C51 1.378(8) . ?
C50 H50 0.9300 . ?
C221 C216 1.510(7) . ?
C221 H22M 0.9600 . ?
C221 H22N 0.9600 . ?
C221 H22O 0.9600 . ?
C216 C217 1.386(7) . ?
C133 C132 1.361(9) . ?
C133 H133 0.9300 . ?
C339 C340 1.372(8) . ?
C339 H339 0.9300 . ?
C240 C241 1.369(8) . ?
C240 C239 1.372(8) . ?
C240 H240 0.9300 . ?
C351 C350 1.373(7) . ?
C351 H351 0.9300 . ?
C203 H20J 0.9600 . ?
C203 H20K 0.9600 . ?
C203 H20L 0.9600 . ?
C13 H13D 0.9600 . ?
C13 H13E 0.9600 . ?
C13 H13F 0.9600 . ?
C109 C110 1.371(8) . ?
C109 H109 0.9300 . ?
C51 H51 0.9300 . ?
C239 H239 0.9300 . ?
C332 C333 1.382(7) . ?
C332 H332 0.9300 . ?
C9 C10 1.371(8) . ?
C9 H9 0.9300 . ?
C121 H12P 0.9600 . ?
C121 H12Q 0.9600 . ?
C121 H12R 0.9600 . ?
C244 H24D 0.9600 . ?
C244 H24E 0.9600 . ?
C244 H24F 0.9600 . ?
C49 H49 0.9300 . ?
N19 B7 1.425(7) . ?
N19 C304 1.472(7) . ?
N19 C301 1.481(7) . ?
C301 C303 1.516(8) . ?
C301 C302 1.523(8) . ?
C301 H301 0.9800 . ?
C218 C217 1.376(8) . ?
C218 H218 0.9300 . ?
C333 H333 0.9300 . ?
C113 H11D 0.9600 . ?
C113 H11E 0.9600 . ?
C113 H11F 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C132 H132 0.9300 . ?
C234 C233 1.385(8) . ?
C234 C236 1.499(8) . ?
C336 H33D 0.9600 . ?
C336 H33E 0.9600 . ?
C336 H33F 0.9600 . ?
C222 H22P 0.9600 . ?
C222 H22Q 0.9600 . ?
C222 H22R 0.9600 . ?
C314 H31D 0.9600 . ?
C314 H31E 0.9600 . ?
C314 H31F 0.9600 . ?
C310 H310 0.9300 . ?
C350 C349 1.363(8) . ?
C350 H350 0.9300 . ?
C40 H40 0.9300 . ?
C248 C249 1.374(7) . ?
C248 H248 0.9300 . ?
C217 H217 0.9300 . ?
C235 H23A 0.9600 . ?
C235 H23B 0.9600 . ?
C235 H23C 0.9600 . ?
C110 H110 0.9300 . ?
C18 C17 1.344(9) . ?
C18 C19 1.375(9) . ?
C18 H18 0.9300 . ?
C17 H17 0.9300 . ?
C241 H241 0.9300 . ?
C341 C340 1.374(8) . ?
C341 H341 0.9300 . ?
C304 C305 1.500(9) . ?
C304 C306 1.529(8) . ?
C304 H304 0.9800 . ?
C250 C249 1.366(9) . ?
C250 C251 1.371(9) . ?
C250 H250 0.9300 . ?
C136 H13G 0.9600 . ?
C136 H13H 0.9600 . ?
C136 H13I 0.9600 . ?
C19 H19 0.9300 . ?
C340 H340 0.9300 . ?
C324 H32M 0.9600 . ?
C324 H32N 0.9600 . ?
C324 H32O 0.9600 . ?
C249 H249 0.9300 . ?
C10 H10 0.9300 . ?
C22 H22S 0.9600 . ?
C22 H22T 0.9600 . ?
C22 H22U 0.9600 . ?
C150 C149 1.381(8) . ?
C150 C151 1.394(8) . ?
C150 H150 0.9300 . ?
C349 H349 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C149 H149 0.9300 . ?
C233 C232 1.362(10) . ?
C233 H233 0.9300 . ?
C105 H10A 0.9600 . ?
C105 H10B 0.9600 . ?
C105 H10C 0.9600 . ?
C303 H30A 0.9600 . ?
C303 H30B 0.9600 . ?
C303 H30C 0.9600 . ?
C151 H151 0.9300 . ?
C302 H30D 0.9600 . ?
C302 H30E 0.9600 . ?
C302 H30F 0.9600 . ?
C236 H23D 0.9600 . ?
C236 H23E 0.9600 . ?
C236 H23F 0.9600 . ?
C103 H10D 0.9600 . ?
C103 H10E 0.9600 . ?
C103 H10F 0.9600 . ?
C306 H30G 0.9600 . ?
C306 H30H 0.9600 . ?
C306 H30I 0.9600 . ?
C251 H251 0.9300 . ?
C231 C232 1.377(10) . ?
C231 H231 0.9300 . ?
C327 H32P 0.9600 . ?
C327 H32Q 0.9600 . ?
C327 H32R 0.9600 . ?
C106 H10G 0.9600 . ?
C106 H10H 0.9600 . ?
C106 H10I 0.9600 . ?
C232 H232 0.9300 . ?
C305 H30J 0.9600 . ?
C305 H30K 0.9600 . ?
C305 H30L 0.9600 . ?
C102 H10J 0.9600 . ?
C102 H10K 0.9600 . ?
C102 H10L 0.9600 . ?
C1 C2 1.54(4) . ?
C1 C3 1.57(4) . ?
C1 H1 0.9800 . ?
C2A C1A 1.49(4) . ?
C2A H2A1 0.9600 . ?
C2A H2A2 0.9600 . ?
C2A H2A3 0.9600 . ?
C3A C1A 1.36(3) . ?
C3A H3A1 0.9600 . ?
C3A H3A2 0.9600 . ?
C3A H3A3 0.9600 . ?
C1A H1A 0.9800 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.533(18) . ?
C4 C6 1.562(19) . ?
C4 H4 0.9800 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C4A C5A 1.487(17) . ?
C4A C6A 1.504(18) . ?
C4A H4A 0.9800 . ?
C5A H5A1 0.9600 . ?
C5A H5A2 0.9600 . ?
C5A H5A3 0.9600 . ?
C6A H6A1 0.9600 . ?
C6A H6A2 0.9600 . ?
C6A H6A3 0.9600 . ?
C23 C25 1.496(17) . ?
C23 C24 1.495(17) . ?
C23 H23 0.9800 . ?
C24 H24G 0.9600 . ?
C24 H24H 0.9600 . ?
C24 H24I 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C23A C25A 1.52(2) . ?
C23A C24A 1.54(2) . ?
C23A H23G 0.9800 . ?
C24A H24J 0.9600 . ?
C24A H24K 0.9600 . ?
C24A H24L 0.9600 . ?
C25A H25D 0.9600 . ?
C25A H25E 0.9600 . ?
C25A H25F 0.9600 . ?
C26 C28 1.514(14) . ?
C26 C27 1.53(2) . ?
C26 H26 0.9800 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C26A C27A 1.53(2) . ?
C26A C28A 1.539(18) . ?
C26A H26A 0.9800 . ?
C27A H27D 0.9600 . ?
C27A H27E 0.9600 . ?
C27A H27F 0.9600 . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?

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
N3 Ge1 N2 76.28(15) . . ?
N3 Ge1 C45 119.04(17) . . ?
N2 Ge1 C45 127.96(17) . . ?
N3 Ge1 B1 37.69(16) . . ?
N2 Ge1 B1 38.63(17) . . ?
C45 Ge1 B1 135.61(17) . . ?
N3 Ge1 Ge2 132.94(11) . . ?
N2 Ge1 Ge2 134.71(11) . . ?
C45 Ge1 Ge2 73.57(13) . . ?
B1 Ge1 Ge2 150.36(12) . . ?
N14 Ge5 N15 76.10(16) . . ?
N14 Ge5 C245 119.23(18) . . ?
N15 Ge5 C245 121.72(18) . . ?
N14 Ge5 B5 38.26(17) . . ?
N15 Ge5 B5 38.04(17) . . ?
C245 Ge5 B5 127.13(18) . . ?
N14 Ge5 Ge6 135.95(11) . . ?
N15 Ge5 Ge6 136.36(12) . . ?
C245 Ge5 Ge6 73.57(13) . . ?
B5 Ge5 Ge6 159.28(13) . . ?
N20 Ge7 N21 76.35(16) . . ?
N20 Ge7 C345 119.17(17) . . ?
N21 Ge7 C345 130.76(18) . . ?
N20 Ge7 B7 38.14(17) . . ?
N21 Ge7 B7 38.25(17) . . ?
C345 Ge7 B7 137.88(19) . . ?
N20 Ge7 Ge8 131.51(12) . . ?
N21 Ge7 Ge8 133.27(11) . . ?
C345 Ge7 Ge8 73.91(13) . . ?
B7 Ge7 Ge8 147.61(14) . . ?
N12 Ge4 N11 76.27(16) . . ?
N12 Ge4 C146 119.60(18) . . ?
N11 Ge4 C146 122.49(18) . . ?
N12 Ge4 B4 37.83(16) . . ?
N11 Ge4 B4 38.45(16) . . ?
C146 Ge4 B4 130.38(18) . . ?
N12 Ge4 Ge3 135.15(12) . . ?
N11 Ge4 Ge3 136.40(11) . . ?
C146 Ge4 Ge3 73.35(13) . . ?
B4 Ge4 Ge3 156.19(12) . . ?
N24 Ge8 N23 76.05(16) . . ?
N24 Ge8 C346 117.93(18) . . ?
N23 Ge8 C346 126.26(18) . . ?
N24 Ge8 B8 37.82(17) . . ?
N23 Ge8 B8 38.29(16) . . ?
C346 Ge8 B8 130.53(19) . . ?
N24 Ge8 Ge7 132.53(11) . . ?
N23 Ge8 Ge7 137.73(11) . . ?
C346 Ge8 Ge7 73.10(14) . . ?
B8 Ge8 Ge7 155.69(12) . . ?
N17 Ge6 N18 76.49(16) . . ?
N17 Ge6 C246 121.67(18) . . ?
N18 Ge6 C246 128.71(19) . . ?
N17 Ge6 B6 38.31(17) . . ?
N18 Ge6 B6 38.18(17) . . ?
C246 Ge6 B6 136.79(19) . . ?
N17 Ge6 Ge5 137.88(12) . . ?
N18 Ge6 Ge5 127.27(11) . . ?
C246 Ge6 Ge5 73.75(14) . . ?
B6 Ge6 Ge5 149.35(13) . . ?
N8 Ge3 N9 76.01(16) . . ?
N8 Ge3 C145 121.46(17) . . ?
N9 Ge3 C145 128.22(17) . . ?
N8 Ge3 B3 37.58(17) . . ?
N9 Ge3 B3 38.46(17) . . ?
C145 Ge3 B3 137.52(18) . . ?
N8 Ge3 Ge4 134.44(12) . . ?
N9 Ge3 Ge4 132.00(11) . . ?
C145 Ge3 Ge4 73.27(12) . . ?
B3 Ge3 Ge4 149.12(12) . . ?
N6 Ge2 N5 76.10(16) . . ?
N6 Ge2 C46 124.07(18) . . ?
N5 Ge2 C46 120.12(17) . . ?
N6 Ge2 B2 37.81(17) . . ?
N5 Ge2 B2 38.29(17) . . ?
C46 Ge2 B2 131.76(18) . . ?
N6 Ge2 Ge1 138.91(11) . . ?
N5 Ge2 Ge1 131.58(12) . . ?
C46 Ge2 Ge1 72.93(14) . . ?
B2 Ge2 Ge1 154.83(12) . . ?
N16 C226 C228 114.6(4) . . ?
N16 C226 C227 111.7(4) . . ?
C228 C226 C227 110.8(4) . . ?
N16 C226 H226 106.4 . . ?
C228 C226 H226 106.4 . . ?
C227 C226 H226 106.4 . . ?
C337 N24 B8 136.5(4) . . ?
C337 N24 Ge8 126.4(3) . . ?
B8 N24 Ge8 91.0(3) . . ?
C15 N3 B1 134.3(4) . . ?
C15 N3 Ge1 130.7(3) . . ?
B1 N3 Ge1 91.0(3) . . ?
C142 C137 C138 119.8(4) . . ?
C142 C137 N12 121.5(4) . . ?
C138 C137 N12 118.7(4) . . ?
C129 N11 B4 132.6(4) . . ?
C129 N11 Ge4 130.2(3) . . ?
B4 N11 Ge4 89.8(3) . . ?
C307 N20 B7 137.2(4) . . ?
C307 N20 Ge7 131.5(3) . . ?
B7 N20 Ge7 90.7(3) . . ?
C229 N17 B6 133.6(4) . . ?
C229 N17 Ge6 129.6(3) . . ?
B6 N17 Ge6 90.8(3) . . ?
C37 N6 B2 134.9(4) . . ?
C37 N6 Ge2 130.4(3) . . ?
B2 N6 Ge2 90.8(3) . . ?
C215 N15 B5 141.8(4) . . ?
C215 N15 Ge5 126.0(3) . . ?
B5 N15 Ge5 90.5(3) . . ?
C146 C145 C147 124.1(4) . . ?
C146 C145 Ge3 105.1(3) . . ?
C147 C145 Ge3 130.8(3) . . ?
C207 N14 B5 134.2(4) . . ?
C207 N14 Ge5 133.2(3) . . ?
B5 N14 Ge5 90.5(3) . . ?
C315 N21 B7 131.9(4) . . ?
C315 N21 Ge7 125.7(3) . . ?
B7 N21 Ge7 89.8(3) . . ?
C115 N9 B3 131.6(4) . . ?
C115 N9 Ge3 126.8(3) . . ?
B3 N9 Ge3 90.4(3) . . ?
C29 N5 B2 131.6(4) . . ?
C29 N5 Ge2 126.9(3) . . ?
B2 N5 Ge2 90.3(3) . . ?
C137 N12 B4 133.1(4) . . ?
C137 N12 Ge4 130.9(3) . . ?
B4 N12 Ge4 90.8(3) . . ?
C317 C316 C315 119.0(5) . . ?
C317 C316 C321 120.4(5) . . ?
C315 C316 C321 120.6(4) . . ?
C242 C237 C238 120.2(4) . . ?
C242 C237 N18 121.1(4) . . ?
C238 C237 N18 118.6(4) . . ?
C329 N23 B8 134.7(4) . . ?
C329 N23 Ge8 128.6(3) . . ?
B8 N23 Ge8 90.4(3) . . ?
N16 B6 N18 131.6(4) . . ?
N16 B6 N17 126.0(4) . . ?
N18 B6 N17 102.3(4) . . ?
N16 B6 Ge6 176.8(4) . . ?
N18 B6 Ge6 51.4(2) . . ?
N17 B6 Ge6 50.9(2) . . ?
C320 C315 C316 119.4(4) . . ?
C320 C315 N21 121.0(4) . . ?
C316 C315 N21 119.5(4) . . ?
C42 C37 C38 121.1(4) . . ?
C42 C37 N6 120.1(4) . . ?
C38 C37 N6 118.7(4) . . ?
B6 N16 C223 119.0(4) . . ?
B6 N16 C226 125.3(4) . . ?
C223 N16 C226 115.5(4) . . ?
C52 C47 C48 118.0(4) . . ?
C52 C47 C45 122.1(4) . . ?
C48 C47 C45 119.9(4) . . ?
C237 N18 B6 134.8(4) . . ?
C237 N18 Ge6 124.7(3) . . ?
B6 N18 Ge6 90.4(3) . . ?
C20 C15 C16 121.2(5) . . ?
C20 C15 N3 118.7(4) . . ?
C16 C15 N3 120.1(4) . . ?
C46 C45 C47 126.5(4) . . ?
C46 C45 Ge1 104.0(3) . . ?
C47 C45 Ge1 129.4(3) . . ?
C346 C345 C347 126.2(4) . . ?
C346 C345 Ge7 103.9(3) . . ?
C347 C345 Ge7 129.7(3) . . ?
C47 C52 C51 121.0(5) . . ?
C47 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
C212 C207 C208 119.5(4) . . ?
C212 C207 N14 119.9(5) . . ?
C208 C207 N14 120.6(4) . . ?
C342 C337 C338 120.4(4) . . ?
C342 C337 N24 118.5(4) . . ?
C338 C337 N24 121.1(4) . . ?
C116 C115 C120 119.3(4) . . ?
C116 C115 N9 119.0(4) . . ?
C120 C115 N9 121.6(4) . . ?
C107 N8 B3 135.3(4) . . ?
C107 N8 Ge3 130.2(3) . . ?
B3 N8 Ge3 91.5(3) . . ?
C31 C30 C29 118.3(5) . . ?
C31 C30 C35 119.8(4) . . ?
C29 C30 C35 121.9(4) . . ?
N16 C223 C224 113.1(4) . . ?
N16 C223 C225 113.1(4) . . ?
C224 C223 C225 110.2(4) . . ?
N16 C223 H223 106.6 . . ?
C224 C223 H223 106.6 . . ?
C225 C223 H223 106.6 . . ?
C145 C146 Ge4 108.1(3) . . ?
C145 C146 H146 126.0 . . ?
Ge4 C146 H146 126.0 . . ?
C17 C16 C15 118.9(5) . . ?
C17 C16 C21 119.3(5) . . ?
C15 C16 C21 121.8(4) . . ?
C245 C246 Ge6 107.3(3) . . ?
C245 C246 H246 126.4 . . ?
Ge6 C246 H246 126.4 . . ?
C39 C38 C37 118.5(5) . . ?
C39 C38 C43 120.5(5) . . ?
C37 C38 C43 121.0(5) . . ?
C117 C116 C115 119.5(5) . . ?
C117 C116 C121 121.0(5) . . ?
C115 C116 C121 119.5(4) . . ?
C34 C29 C30 120.7(4) . . ?
C34 C29 N5 118.8(4) . . ?
C30 C29 N5 120.5(4) . . ?
B4 N10 C123 125.4(4) . . ?
B4 N10 C126 118.5(4) . . ?
C123 N10 C126 115.7(4) . . ?
C140 C141 C142 121.7(5) . . ?
C140 C141 H141 119.1 . . ?
C142 C141 H141 119.1 . . ?
C141 C142 C137 118.6(5) . . ?
C141 C142 C144 119.3(4) . . ?
C137 C142 C144 122.1(4) . . ?
C330 C329 C334 119.9(4) . . ?
C330 C329 N23 121.0(4) . . ?
C334 C329 N23 119.0(4) . . ?
C134 C129 C130 120.4(5) . . ?
C134 C129 N11 119.8(4) . . ?
C130 C129 N11 119.8(4) . . ?
C308 C307 C312 120.3(4) . . ?
C308 C307 N20 118.6(4) . . ?
C312 C307 N20 121.1(4) . . ?
N10 C123 C125 111.9(4) . . ?
N10 C123 C124 114.7(4) . . ?
C125 C123 C124 110.9(4) . . ?
N10 C123 H123 106.2 . . ?
C125 C123 H123 106.2 . . ?
C124 C123 H123 106.2 . . ?
C118 C117 C116 121.0(5) . . ?
C118 C117 H117 119.5 . . ?
C116 C117 H117 119.5 . . ?
C341 C342 C337 119.1(5) . . ?
C341 C342 C344 120.8(5) . . ?
C337 C342 C344 120.1(4) . . ?
C119 C120 C115 118.9(4) . . ?
C119 C120 C122 120.1(4) . . ?
C115 C120 C122 120.9(4) . . ?
C123 C124 H12A 109.5 . . ?
C123 C124 H12B 109.5 . . ?
H12A C124 H12B 109.5 . . ?
C123 C124 H12C 109.5 . . ?
H12A C124 H12C 109.5 . . ?
H12B C124 H12C 109.5 . . ?
C246 C245 C247 127.9(4) . . ?
C246 C245 Ge5 105.3(3) . . ?
C247 C245 Ge5 126.7(3) . . ?
B3 N7 C101 124.8(5) . . ?
B3 N7 C104 119.0(4) . . ?
C101 N7 C104 116.2(4) . . ?
B5 N13 C204 126.2(4) . . ?
B5 N13 C201 118.7(4) . . ?
C204 N13 C201 114.6(4) . . ?
N13 C201 C203 112.7(4) . . ?
N13 C201 C202 112.4(4) . . ?
C203 C201 C202 111.6(4) . . ?
N13 C201 H201 106.5 . . ?
C203 C201 H201 106.5 . . ?
C202 C201 H201 106.5 . . ?
C351 C352 C347 121.0(5) . . ?
C351 C352 H352 119.5 . . ?
C347 C352 H352 119.5 . . ?
C23A N4 B2 128.9(11) . . ?
B2 N4 C26 132.3(6) . . ?
C23A N4 C26A 118.5(12) . . ?
B2 N4 C26A 112.5(6) . . ?
B2 N4 C23 116.0(8) . . ?
C26 N4 C23 111.7(9) . . ?
C126 C128 H12D 109.5 . . ?
C126 C128 H12E 109.5 . . ?
H12D C128 H12E 109.5 . . ?
C126 C128 H12F 109.5 . . ?
H12D C128 H12F 109.5 . . ?
H12E C128 H12F 109.5 . . ?
C220 C215 C216 120.2(5) . . ?
C220 C215 N15 120.6(4) . . ?
C216 C215 N15 119.0(4) . . ?
C311 C312 C307 118.3(5) . . ?
C311 C312 C314 120.1(5) . . ?
C307 C312 C314 121.6(5) . . ?
C11 C12 C7 118.5(5) . . ?
C11 C12 C14 120.5(5) . . ?
C7 C12 C14 121.0(4) . . ?
C308 C313 H31A 109.5 . . ?
C308 C313 H31B 109.5 . . ?
H31A C313 H31B 109.5 . . ?
C308 C313 H31C 109.5 . . ?
H31A C313 H31C 109.5 . . ?
H31B C313 H31C 109.5 . . ?
C131 C130 C129 118.5(5) . . ?
C131 C130 C135 120.1(5) . . ?
C129 C130 C135 121.3(4) . . ?
C9 C8 C7 118.4(5) . . ?
C9 C8 C13 120.7(5) . . ?
C7 C8 C13 120.9(5) . . ?
C248 C247 C252 117.9(5) . . ?
C248 C247 C245 122.6(5) . . ?
C252 C247 C245 119.5(5) . . ?
C123 C125 H12G 109.5 . . ?
C123 C125 H12H 109.5 . . ?
H12G C125 H12H 109.5 . . ?
C123 C125 H12I 109.5 . . ?
H12G C125 H12I 109.5 . . ?
H12H C125 H12I 109.5 . . ?
C133 C134 C129 118.6(5) . . ?
C133 C134 C136 120.3(5) . . ?
C129 C134 C136 121.1(5) . . ?
C310 C309 C308 120.5(5) . . ?
C310 C309 H309 119.8 . . ?
C308 C309 H309 119.8 . . ?
C139 C138 C137 119.2(4) . . ?
C139 C138 C143 120.8(5) . . ?
C137 C138 C143 120.0(4) . . ?
C12 C7 C8 120.6(4) . . ?
C12 C7 N2 120.6(4) . . ?
C8 C7 N2 118.8(4) . . ?
C339 C338 C337 118.2(5) . . ?
C339 C338 C343 120.0(5) . . ?
C337 C338 C343 121.9(5) . . ?
C130 C135 H13A 109.5 . . ?
C130 C135 H13B 109.5 . . ?
H13A C135 H13B 109.5 . . ?
C130 C135 H13C 109.5 . . ?
H13A C135 H13C 109.5 . . ?
H13B C135 H13C 109.5 . . ?
C32 C31 C30 121.6(5) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C209 C208 C207 119.1(5) . . ?
C209 C208 C213 120.4(5) . . ?
C207 C208 C213 120.5(4) . . ?
C49 C48 C47 120.9(5) . . ?
C49 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
C149 C148 C147 121.6(5) . . ?
C149 C148 H148 119.2 . . ?
C147 C148 H148 119.2 . . ?
C307 C308 C309 119.0(5) . . ?
C307 C308 C313 120.1(4) . . ?
C309 C308 C313 120.7(5) . . ?
C37 C42 C41 118.3(5) . . ?
C37 C42 C44 120.7(4) . . ?
C41 C42 C44 121.0(5) . . ?
C318 C317 C316 121.7(5) . . ?
C318 C317 H317 119.1 . . ?
C316 C317 H317 119.1 . . ?
C230 C229 C234 120.9(5) . . ?
C230 C229 N17 120.9(5) . . ?
C234 C229 N17 118.2(5) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C319 C320 C315 119.4(5) . . ?
C319 C320 C322 119.6(5) . . ?
C315 C320 C322 121.0(4) . . ?
N4 B2 N6 129.7(4) . . ?
N4 B2 N5 127.5(4) . . ?
N6 B2 N5 102.8(4) . . ?
N4 B2 Ge2 178.9(4) . . ?
N6 B2 Ge2 51.4(2) . . ?
N5 B2 Ge2 51.5(2) . . ?
C29 C34 C33 118.7(5) . . ?
C29 C34 C36 120.9(4) . . ?
C33 C34 C36 120.3(5) . . ?
C333 C334 C329 119.3(5) . . ?
C333 C334 C336 120.7(4) . . ?
C329 C334 C336 120.0(4) . . ?
N13 C204 C205 113.9(4) . . ?
N13 C204 C206 111.8(4) . . ?
C205 C204 C206 111.0(5) . . ?
N13 C204 H204 106.6 . . ?
C205 C204 H204 106.6 . . ?
C206 C204 H204 106.6 . . ?
C109 C108 C107 118.7(5) . . ?
C109 C108 C113 120.2(5) . . ?
C107 C108 C113 121.1(5) . . ?
C211 C212 C207 119.1(5) . . ?
C211 C212 C214 119.7(5) . . ?
C207 C212 C214 121.3(5) . . ?
C111 C112 C107 118.1(5) . . ?
C111 C112 C114 120.4(5) . . ?
C107 C112 C114 121.5(4) . . ?
C45 C46 Ge2 109.1(3) . . ?
C45 C46 H46 125.5 . . ?
Ge2 C46 H46 125.5 . . ?
C118 C119 C120 121.3(5) . . ?
C118 C119 H119 119.4 . . ?
C120 C119 H119 119.4 . . ?
C239 C238 C237 118.6(5) . . ?
C239 C238 C243 120.3(5) . . ?
C237 C238 C243 121.1(5) . . ?
C310 C311 C312 121.3(5) . . ?
C310 C311 H311 119.4 . . ?
C312 C311 H311 119.4 . . ?
C352 C347 C348 117.7(4) . . ?
C352 C347 C345 121.2(4) . . ?
C348 C347 C345 121.1(4) . . ?
C40 C41 C42 120.7(5) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C241 C242 C237 118.8(5) . . ?
C241 C242 C244 120.3(5) . . ?
C237 C242 C244 120.8(4) . . ?
C141 C140 C139 119.7(5) . . ?
C141 C140 H140 120.2 . . ?
C139 C140 H140 120.2 . . ?
N10 C126 C127 112.0(4) . . ?
N10 C126 C128 112.8(4) . . ?
C127 C126 C128 110.8(4) . . ?
N10 C126 H126 107.0 . . ?
C127 C126 H126 107.0 . . ?
C128 C126 H126 107.0 . . ?
C142 C144 H14A 109.5 . . ?
C142 C144 H14B 109.5 . . ?
H14A C144 H14B 109.5 . . ?
C142 C144 H14C 109.5 . . ?
H14A C144 H14C 109.5 . . ?
H14B C144 H14C 109.5 . . ?
C223 C224 H22A 109.5 . . ?
C223 C224 H22B 109.5 . . ?
H22A C224 H22B 109.5 . . ?
C223 C224 H22C 109.5 . . ?
H22A C224 H22C 109.5 . . ?
H22B C224 H22C 109.5 . . ?
C330 C331 C332 121.2(5) . . ?
C330 C331 H331 119.4 . . ?
C332 C331 H331 119.4 . . ?
C331 C330 C329 119.1(4) . . ?
C331 C330 C335 120.2(5) . . ?
C329 C330 C335 120.7(4) . . ?
C320 C322 H32A 109.5 . . ?
C320 C322 H32B 109.5 . . ?
H32A C322 H32B 109.5 . . ?
C320 C322 H32C 109.5 . . ?
H32A C322 H32C 109.5 . . ?
H32B C322 H32C 109.5 . . ?
C349 C348 C347 121.2(5) . . ?
C349 C348 H348 119.4 . . ?
C347 C348 H348 119.4 . . ?
C138 C143 H14D 109.5 . . ?
C138 C143 H14E 109.5 . . ?
H14D C143 H14E 109.5 . . ?
C138 C143 H14F 109.5 . . ?
H14D C143 H14F 109.5 . . ?
H14E C143 H14F 109.5 . . ?
C226 C227 H22D 109.5 . . ?
C226 C227 H22E 109.5 . . ?
H22D C227 H22E 109.5 . . ?
C226 C227 H22F 109.5 . . ?
H22D C227 H22F 109.5 . . ?
H22E C227 H22F 109.5 . . ?
N1 B1 N3 130.0(4) . . ?
N1 B1 N2 127.2(4) . . ?
N3 B1 N2 102.8(4) . . ?
N1 B1 Ge1 177.4(4) . . ?
N3 B1 Ge1 51.3(2) . . ?
N2 B1 Ge1 51.6(2) . . ?
C210 C209 C208 121.2(5) . . ?
C210 C209 H209 119.4 . . ?
C208 C209 H209 119.4 . . ?
C210 C211 C212 121.0(5) . . ?
C210 C211 H211 119.5 . . ?
C212 C211 H211 119.5 . . ?
C108 C107 C112 120.6(4) . . ?
C108 C107 N8 118.9(4) . . ?
C112 C107 N8 120.4(4) . . ?
C32 C33 C34 120.9(5) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C152 C147 C148 117.8(5) . . ?
C152 C147 C145 121.9(5) . . ?
C148 C147 C145 120.3(5) . . ?
C215 C220 C219 118.9(5) . . ?
C215 C220 C222 121.5(5) . . ?
C219 C220 C222 119.6(5) . . ?
C15 C20 C19 117.5(5) . . ?
C15 C20 C22 121.9(5) . . ?
C19 C20 C22 120.6(5) . . ?
C226 C228 H22G 109.5 . . ?
C226 C228 H22H 109.5 . . ?
H22G C228 H22H 109.5 . . ?
C226 C228 H22I 109.5 . . ?
H22G C228 H22I 109.5 . . ?
H22H C228 H22I 109.5 . . ?
C208 C213 H21A 109.5 . . ?
C208 C213 H21B 109.5 . . ?
H21A C213 H21B 109.5 . . ?
C208 C213 H21C 109.5 . . ?
H21A C213 H21C 109.5 . . ?
H21B C213 H21C 109.5 . . ?
C330 C335 H33A 109.5 . . ?
C330 C335 H33B 109.5 . . ?
H33A C335 H33B 109.5 . . ?
C330 C335 H33C 109.5 . . ?
H33A C335 H33C 109.5 . . ?
H33B C335 H33C 109.5 . . ?
C140 C139 C138 121.0(5) . . ?
C140 C139 H139 119.5 . . ?
C138 C139 H139 119.5 . . ?
C345 C346 Ge8 108.3(3) . . ?
C345 C346 H346 125.8 . . ?
Ge8 C346 H346 125.8 . . ?
N7 C104 C106 113.4(5) . . ?
N7 C104 C105 112.6(5) . . ?
C106 C104 C105 111.1(5) . . ?
N7 C104 H104 106.4 . . ?
C106 C104 H104 106.4 . . ?
C105 C104 H104 106.4 . . ?
C338 C343 H34A 109.5 . . ?
C338 C343 H34B 109.5 . . ?
H34A C343 H34B 109.5 . . ?
C338 C343 H34C 109.5 . . ?
H34A C343 H34C 109.5 . . ?
H34B C343 H34C 109.5 . . ?
C229 C230 C231 118.8(6) . . ?
C229 C230 C235 120.6(5) . . ?
C231 C230 C235 120.6(6) . . ?
N7 B3 N8 131.7(4) . . ?
N7 B3 N9 126.3(4) . . ?
N8 B3 N9 102.0(4) . . ?
N7 B3 Ge3 176.7(4) . . ?
N8 B3 Ge3 51.0(2) . . ?
N9 B3 Ge3 51.1(2) . . ?
C318 C319 C320 120.8(5) . . ?
C318 C319 H319 119.6 . . ?
C320 C319 H319 119.6 . . ?
C342 C344 H34D 109.5 . . ?
C342 C344 H34E 109.5 . . ?
H34D C344 H34E 109.5 . . ?
C342 C344 H34F 109.5 . . ?
H34D C344 H34F 109.5 . . ?
H34E C344 H34F 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N13 B5 N15 132.1(4) . . ?
N13 B5 N14 124.8(4) . . ?
N15 B5 N14 102.3(4) . . ?
N13 B5 Ge5 167.4(4) . . ?
N15 B5 Ge5 51.4(2) . . ?
N14 B5 Ge5 51.2(2) . . ?
C251 C252 C247 120.9(6) . . ?
C251 C252 H252 119.5 . . ?
C247 C252 H252 119.5 . . ?
C212 C214 H21D 109.5 . . ?
C212 C214 H21E 109.5 . . ?
H21D C214 H21E 109.5 . . ?
C212 C214 H21F 109.5 . . ?
H21D C214 H21F 109.5 . . ?
H21E C214 H21F 109.5 . . ?
N10 B4 N12 127.1(4) . . ?
N10 B4 N11 129.8(4) . . ?
N12 B4 N11 103.1(4) . . ?
N10 B4 Ge4 177.1(4) . . ?
N12 B4 Ge4 51.4(2) . . ?
N11 B4 Ge4 51.7(2) . . ?
C102 C101 C103 117.1(6) . . ?
C102 C101 N7 118.1(5) . . ?
C103 C101 N7 114.9(4) . . ?
C102 C101 H101 100.7 . . ?
C103 C101 H101 100.7 . . ?
N7 C101 H101 100.7 . . ?
C317 C318 C319 119.3(5) . . ?
C317 C318 H318 120.4 . . ?
C319 C318 H318 120.4 . . ?
C238 C243 H24A 109.5 . . ?
C238 C243 H24B 109.5 . . ?
H24A C243 H24B 109.5 . . ?
C238 C243 H24C 109.5 . . ?
H24A C243 H24C 109.5 . . ?
H24B C243 H24C 109.5 . . ?
C119 C118 C117 119.9(5) . . ?
C119 C118 H118 120.1 . . ?
C117 C118 H118 120.1 . . ?
B1 N1 C1A 124.2(7) . . ?
B1 N1 C4 133.0(8) . . ?
B1 N1 C4A 115.4(6) . . ?
C1A N1 C4A 120.4(8) . . ?
B1 N1 C1 111.2(13) . . ?
C4 N1 C1 115.7(15) . . ?
N22 B8 N24 127.0(4) . . ?
N22 B8 N23 130.6(4) . . ?
N24 B8 N23 102.4(4) . . ?
N22 B8 Ge8 175.0(4) . . ?
N24 B8 Ge8 51.2(2) . . ?
N23 B8 Ge8 51.3(2) . . ?
C10 C11 C12 121.5(6) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C132 C131 C130 120.7(5) . . ?
C132 C131 H131 119.6 . . ?
C130 C131 H131 119.6 . . ?
C120 C122 H12J 109.5 . . ?
C120 C122 H12K 109.5 . . ?
H12J C122 H12K 109.5 . . ?
C120 C122 H12L 109.5 . . ?
H12J C122 H12L 109.5 . . ?
H12K C122 H12L 109.5 . . ?
C204 C205 H20A 109.5 . . ?
C204 C205 H20B 109.5 . . ?
H20A C205 H20B 109.5 . . ?
C204 C205 H20C 109.5 . . ?
H20A C205 H20C 109.5 . . ?
H20B C205 H20C 109.5 . . ?
C201 C202 H20D 109.5 . . ?
C201 C202 H20E 109.5 . . ?
H20D C202 H20E 109.5 . . ?
C201 C202 H20F 109.5 . . ?
H20D C202 H20F 109.5 . . ?
H20E C202 H20F 109.5 . . ?
C16 C21 H21G 109.5 . . ?
C16 C21 H21H 109.5 . . ?
H21G C21 H21H 109.5 . . ?
C16 C21 H21I 109.5 . . ?
H21G C21 H21I 109.5 . . ?
H21H C21 H21I 109.5 . . ?
C126 C127 H12M 109.5 . . ?
C126 C127 H12N 109.5 . . ?
H12M C127 H12N 109.5 . . ?
C126 C127 H12O 109.5 . . ?
H12M C127 H12O 109.5 . . ?
H12N C127 H12O 109.5 . . ?
C218 C219 C220 121.2(6) . . ?
C218 C219 H219 119.4 . . ?
C220 C219 H219 119.4 . . ?
B8 N22 C323 119.4(4) . . ?
B8 N22 C326 126.1(4) . . ?
C323 N22 C326 113.9(4) . . ?
N22 C323 C324 113.4(4) . . ?
N22 C323 C325 113.0(4) . . ?
C324 C323 C325 111.0(4) . . ?
N22 C323 H323 106.3 . . ?
C324 C323 H323 106.3 . . ?
C325 C323 H323 106.3 . . ?
N22 C326 C328 111.7(4) . . ?
N22 C326 C327 113.5(5) . . ?
C328 C326 C327 111.8(5) . . ?
N22 C326 H326 106.4 . . ?
C328 C326 H326 106.4 . . ?
C327 C326 H326 106.4 . . ?
C323 C325 H32D 109.5 . . ?
C323 C325 H32E 109.5 . . ?
H32D C325 H32E 109.5 . . ?
C323 C325 H32F 109.5 . . ?
H32D C325 H32F 109.5 . . ?
H32E C325 H32F 109.5 . . ?
C110 C111 C112 121.7(5) . . ?
C110 C111 H111 119.1 . . ?
C112 C111 H111 119.1 . . ?
C112 C114 H11A 109.5 . . ?
C112 C114 H11B 109.5 . . ?
H11A C114 H11B 109.5 . . ?
C112 C114 H11C 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
C326 C328 H32G 109.5 . . ?
C326 C328 H32H 109.5 . . ?
H32G C328 H32H 109.5 . . ?
C326 C328 H32I 109.5 . . ?
H32G C328 H32I 109.5 . . ?
H32H C328 H32I 109.5 . . ?
C151 C152 C147 120.7(5) . . ?
C151 C152 H152 119.7 . . ?
C147 C152 H152 119.7 . . ?
C204 C206 H20G 109.5 . . ?
C204 C206 H20H 109.5 . . ?
H20G C206 H20H 109.5 . . ?
C204 C206 H20I 109.5 . . ?
H20G C206 H20I 109.5 . . ?
H20H C206 H20I 109.5 . . ?
C316 C321 H32J 109.5 . . ?
C316 C321 H32K 109.5 . . ?
H32J C321 H32K 109.5 . . ?
C316 C321 H32L 109.5 . . ?
H32J C321 H32L 109.5 . . ?
H32K C321 H32L 109.5 . . ?
C223 C225 H22J 109.5 . . ?
C223 C225 H22K 109.5 . . ?
H22J C225 H22K 109.5 . . ?
C223 C225 H22L 109.5 . . ?
H22J C225 H22L 109.5 . . ?
H22K C225 H22L 109.5 . . ?
C12 C14 H14G 109.5 . . ?
C12 C14 H14H 109.5 . . ?
H14G C14 H14H 109.5 . . ?
C12 C14 H14I 109.5 . . ?
H14G C14 H14I 109.5 . . ?
H14H C14 H14I 109.5 . . ?
C31 C32 C33 119.9(5) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C211 C210 C209 119.9(5) . . ?
C211 C210 H210 120.0 . . ?
C209 C210 H210 120.0 . . ?
C40 C39 C38 120.8(6) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C49 C50 C51 119.9(5) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C216 C221 H22M 109.5 . . ?
C216 C221 H22N 109.5 . . ?
H22M C221 H22N 109.5 . . ?
C216 C221 H22O 109.5 . . ?
H22M C221 H22O 109.5 . . ?
H22N C221 H22O 109.5 . . ?
C217 C216 C215 118.9(5) . . ?
C217 C216 C221 119.8(5) . . ?
C215 C216 C221 121.2(5) . . ?
C132 C133 C134 121.7(6) . . ?
C132 C133 H133 119.1 . . ?
C134 C133 H133 119.1 . . ?
C340 C339 C338 121.6(6) . . ?
C340 C339 H339 119.2 . . ?
C338 C339 H339 119.2 . . ?
C241 C240 C239 120.0(5) . . ?
C241 C240 H240 120.0 . . ?
C239 C240 H240 120.0 . . ?
C352 C351 C350 120.2(5) . . ?
C352 C351 H351 119.9 . . ?
C350 C351 H351 119.9 . . ?
C201 C203 H20J 109.5 . . ?
C201 C203 H20K 109.5 . . ?
H20J C203 H20K 109.5 . . ?
C201 C203 H20L 109.5 . . ?
H20J C203 H20L 109.5 . . ?
H20K C203 H20L 109.5 . . ?
C8 C13 H13D 109.5 . . ?
C8 C13 H13E 109.5 . . ?
H13D C13 H13E 109.5 . . ?
C8 C13 H13F 109.5 . . ?
H13D C13 H13F 109.5 . . ?
H13E C13 H13F 109.5 . . ?
C110 C109 C108 121.4(5) . . ?
C110 C109 H109 119.3 . . ?
C108 C109 H109 119.3 . . ?
C50 C51 C52 119.7(5) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 H51 120.2 . . ?
C240 C239 C238 121.1(6) . . ?
C240 C239 H239 119.5 . . ?
C238 C239 H239 119.5 . . ?
C333 C332 C331 119.3(5) . . ?
C333 C332 H332 120.4 . . ?
C331 C332 H332 120.4 . . ?
C10 C9 C8 121.2(6) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C116 C121 H12P 109.5 . . ?
C116 C121 H12Q 109.5 . . ?
H12P C121 H12Q 109.5 . . ?
C116 C121 H12R 109.5 . . ?
H12P C121 H12R 109.5 . . ?
H12Q C121 H12R 109.5 . . ?
C242 C244 H24D 109.5 . . ?
C242 C244 H24E 109.5 . . ?
H24D C244 H24E 109.5 . . ?
C242 C244 H24F 109.5 . . ?
H24D C244 H24F 109.5 . . ?
H24E C244 H24F 109.5 . . ?
C50 C49 C48 120.5(6) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
B7 N19 C304 125.4(5) . . ?
B7 N19 C301 119.4(4) . . ?
C304 N19 C301 114.9(4) . . ?
N19 C301 C303 112.9(4) . . ?
N19 C301 C302 112.9(5) . . ?
C303 C301 C302 110.4(5) . . ?
N19 C301 H301 106.8 . . ?
C303 C301 H301 106.8 . . ?
C302 C301 H301 106.8 . . ?
C219 C218 C217 119.7(6) . . ?
C219 C218 H218 120.2 . . ?
C217 C218 H218 120.2 . . ?
C334 C333 C332 121.0(5) . . ?
C334 C333 H333 119.5 . . ?
C332 C333 H333 119.5 . . ?
C108 C113 H11D 109.5 . . ?
C108 C113 H11E 109.5 . . ?
H11D C113 H11E 109.5 . . ?
C108 C113 H11F 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C133 C132 C131 119.9(6) . . ?
C133 C132 H132 120.1 . . ?
C131 C132 H132 120.1 . . ?
C233 C234 C229 118.1(6) . . ?
C233 C234 C236 121.1(6) . . ?
C229 C234 C236 120.9(5) . . ?
N19 B7 N20 126.0(5) . . ?
N19 B7 N21 130.9(4) . . ?
N20 B7 N21 103.1(4) . . ?
N19 B7 Ge7 175.7(4) . . ?
N20 B7 Ge7 51.2(2) . . ?
N21 B7 Ge7 52.0(2) . . ?
C334 C336 H33D 109.5 . . ?
C334 C336 H33E 109.5 . . ?
H33D C336 H33E 109.5 . . ?
C334 C336 H33F 109.5 . . ?
H33D C336 H33F 109.5 . . ?
H33E C336 H33F 109.5 . . ?
C220 C222 H22P 109.5 . . ?
C220 C222 H22Q 109.5 . . ?
H22P C222 H22Q 109.5 . . ?
C220 C222 H22R 109.5 . . ?
H22P C222 H22R 109.5 . . ?
H22Q C222 H22R 109.5 . . ?
C312 C314 H31D 109.5 . . ?
C312 C314 H31E 109.5 . . ?
H31D C314 H31E 109.5 . . ?
C312 C314 H31F 109.5 . . ?
H31D C314 H31F 109.5 . . ?
H31E C314 H31F 109.5 . . ?
C311 C310 C309 120.6(5) . . ?
C311 C310 H310 119.7 . . ?
C309 C310 H310 119.7 . . ?
C349 C350 C351 120.2(5) . . ?
C349 C350 H350 119.9 . . ?
C351 C350 H350 119.9 . . ?
C41 C40 C39 120.5(5) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C249 C248 C247 120.9(6) . . ?
C249 C248 H248 119.6 . . ?
C247 C248 H248 119.6 . . ?
C218 C217 C216 121.1(6) . . ?
C218 C217 H217 119.4 . . ?
C216 C217 H217 119.4 . . ?
C230 C235 H23A 109.5 . . ?
C230 C235 H23B 109.5 . . ?
H23A C235 H23B 109.5 . . ?
C230 C235 H23C 109.5 . . ?
H23A C235 H23C 109.5 . . ?
H23B C235 H23C 109.5 . . ?
C109 C110 C111 119.4(5) . . ?
C109 C110 H110 120.3 . . ?
C111 C110 H110 120.3 . . ?
C17 C18 C19 121.9(6) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C18 C17 C16 120.7(6) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C240 C241 C242 121.0(6) . . ?
C240 C241 H241 119.5 . . ?
C242 C241 H241 119.5 . . ?
C340 C341 C342 120.9(5) . . ?
C340 C341 H341 119.6 . . ?
C342 C341 H341 119.6 . . ?
N19 C304 C305 111.7(5) . . ?
N19 C304 C306 114.3(5) . . ?
C305 C304 C306 112.1(6) . . ?
N19 C304 H304 106.0 . . ?
C305 C304 H304 106.0 . . ?
C306 C304 H304 106.0 . . ?
C249 C250 C251 120.5(6) . . ?
C249 C250 H250 119.8 . . ?
C251 C250 H250 119.8 . . ?
C134 C136 H13G 109.5 . . ?
C134 C136 H13H 109.5 . . ?
H13G C136 H13H 109.5 . . ?
C134 C136 H13I 109.5 . . ?
H13G C136 H13I 109.5 . . ?
H13H C136 H13I 109.5 . . ?
C18 C19 C20 119.7(6) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C339 C340 C341 119.9(5) . . ?
C339 C340 H340 120.0 . . ?
C341 C340 H340 120.0 . . ?
C323 C324 H32M 109.5 . . ?
C323 C324 H32N 109.5 . . ?
H32M C324 H32N 109.5 . . ?
C323 C324 H32O 109.5 . . ?
H32M C324 H32O 109.5 . . ?
H32N C324 H32O 109.5 . . ?
C250 C249 C248 120.3(6) . . ?
C250 C249 H249 119.9 . . ?
C248 C249 H249 119.9 . . ?
C11 C10 C9 119.9(5) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C20 C22 H22S 109.5 . . ?
C20 C22 H22T 109.5 . . ?
H22S C22 H22T 109.5 . . ?
C20 C22 H22U 109.5 . . ?
H22S C22 H22U 109.5 . . ?
H22T C22 H22U 109.5 . . ?
C149 C150 C151 119.7(5) . . ?
C149 C150 H150 120.1 . . ?
C151 C150 H150 120.1 . . ?
C350 C349 C348 119.7(5) . . ?
C350 C349 H349 120.1 . . ?
C348 C349 H349 120.1 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C150 C149 C148 119.5(6) . . ?
C150 C149 H149 120.3 . . ?
C148 C149 H149 120.3 . . ?
C232 C233 C234 121.5(7) . . ?
C232 C233 H233 119.2 . . ?
C234 C233 H233 119.2 . . ?
C104 C105 H10A 109.5 . . ?
C104 C105 H10B 109.5 . . ?
H10A C105 H10B 109.5 . . ?
C104 C105 H10C 109.5 . . ?
H10A C105 H10C 109.5 . . ?
H10B C105 H10C 109.5 . . ?
C301 C303 H30A 109.5 . . ?
C301 C303 H30B 109.5 . . ?
H30A C303 H30B 109.5 . . ?
C301 C303 H30C 109.5 . . ?
H30A C303 H30C 109.5 . . ?
H30B C303 H30C 109.5 . . ?
C152 C151 C150 120.7(6) . . ?
C152 C151 H151 119.6 . . ?
C150 C151 H151 119.6 . . ?
C301 C302 H30D 109.5 . . ?
C301 C302 H30E 109.5 . . ?
H30D C302 H30E 109.5 . . ?
C301 C302 H30F 109.5 . . ?
H30D C302 H30F 109.5 . . ?
H30E C302 H30F 109.5 . . ?
C234 C236 H23D 109.5 . . ?
C234 C236 H23E 109.5 . . ?
H23D C236 H23E 109.5 . . ?
C234 C236 H23F 109.5 . . ?
H23D C236 H23F 109.5 . . ?
H23E C236 H23F 109.5 . . ?
C101 C103 H10D 109.5 . . ?
C101 C103 H10E 109.5 . . ?
H10D C103 H10E 109.5 . . ?
C101 C103 H10F 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C304 C306 H30G 109.5 . . ?
C304 C306 H30H 109.5 . . ?
H30G C306 H30H 109.5 . . ?
C304 C306 H30I 109.5 . . ?
H30G C306 H30I 109.5 . . ?
H30H C306 H30I 109.5 . . ?
C250 C251 C252 119.5(6) . . ?
C250 C251 H251 120.2 . . ?
C252 C251 H251 120.2 . . ?
C232 C231 C230 119.8(7) . . ?
C232 C231 H231 120.1 . . ?
C230 C231 H231 120.1 . . ?
C326 C327 H32P 109.5 . . ?
C326 C327 H32Q 109.5 . . ?
H32P C327 H32Q 109.5 . . ?
C326 C327 H32R 109.5 . . ?
H32P C327 H32R 109.5 . . ?
H32Q C327 H32R 109.5 . . ?
C104 C106 H10G 109.5 . . ?
C104 C106 H10H 109.5 . . ?
H10G C106 H10H 109.5 . . ?
C104 C106 H10I 109.5 . . ?
H10G C106 H10I 109.5 . . ?
H10H C106 H10I 109.5 . . ?
C233 C232 C231 120.9(6) . . ?
C233 C232 H232 119.6 . . ?
C231 C232 H232 119.6 . . ?
C304 C305 H30J 109.5 . . ?
C304 C305 H30K 109.5 . . ?
H30J C305 H30K 109.5 . . ?
C304 C305 H30L 109.5 . . ?
H30J C305 H30L 109.5 . . ?
H30K C305 H30L 109.5 . . ?
C101 C102 H10J 109.5 . . ?
C101 C102 H10K 109.5 . . ?
H10J C102 H10K 109.5 . . ?
C101 C102 H10L 109.5 . . ?
H10J C102 H10L 109.5 . . ?
H10K C102 H10L 109.5 . . ?
C2 C1 C3 108(3) . . ?
C2 C1 N1 106(2) . . ?
C3 C1 N1 106.3(19) . . ?
C2 C1 H1 112.1 . . ?
C3 C1 H1 112.1 . . ?
N1 C1 H1 112.1 . . ?
C1A C2A H2A1 109.5 . . ?
C1A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C1A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
C1A C3A H3A1 109.5 . . ?
C1A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C1A C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C3A C1A N1 114.8(15) . . ?
C3A C1A C2A 124(3) . . ?
N1 C1A C2A 118(3) . . ?
C3A C1A H1A 96.0 . . ?
N1 C1A H1A 96.0 . . ?
C2A C1A H1A 96.0 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C5 108.5(11) . . ?
N1 C4 C6 115.8(15) . . ?
C5 C4 C6 106.7(12) . . ?
N1 C4 H4 108.5 . . ?
C5 C4 H4 108.5 . . ?
C6 C4 H4 108.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5A C4A C6A 112.5(13) . . ?
C5A C4A N1 116.4(10) . . ?
C6A C4A N1 112.6(14) . . ?
C5A C4A H4A 104.6 . . ?
C6A C4A H4A 104.6 . . ?
N1 C4A H4A 104.6 . . ?
C4A C5A H5A1 109.5 . . ?
C4A C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
C4A C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
C4A C6A H6A1 109.5 . . ?
C4A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C4A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
C25 C23 C24 115.4(17) . . ?
C25 C23 N4 112.5(16) . . ?
C24 C23 N4 112.1(9) . . ?
C25 C23 H23 105.2 . . ?
C24 C23 H23 105.2 . . ?
N4 C23 H23 105.2 . . ?
C23 C24 H24G 109.5 . . ?
C23 C24 H24H 109.5 . . ?
H24G C24 H24H 109.5 . . ?
C23 C24 H24I 109.5 . . ?
H24G C24 H24I 109.5 . . ?
H24H C24 H24I 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C23A C25A 117(2) . . ?
N4 C23A C24A 111.7(17) . . ?
C25A C23A C24A 111(2) . . ?
N4 C23A H23G 105.2 . . ?
C25A C23A H23G 105.2 . . ?
C24A C23A H23G 105.2 . . ?
C23A C24A H24J 109.5 . . ?
C23A C24A H24K 109.5 . . ?
H24J C24A H24K 109.5 . . ?
C23A C24A H24L 109.5 . . ?
H24J C24A H24L 109.5 . . ?
H24K C24A H24L 109.5 . . ?
C23A C25A H25D 109.5 . . ?
C23A C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C23A C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
N4 C26 C28 111.6(9) . . ?
N4 C26 C27 113.4(14) . . ?
C28 C26 C27 110.1(16) . . ?
N4 C26 H26 107.1 . . ?
C28 C26 H26 107.1 . . ?
C27 C26 H26 107.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27A C26A C28A 109.0(18) . . ?
C27A C26A N4 113(2) . . ?
C28A C26A N4 108.1(11) . . ?
C27A C26A H26A 108.8 . . ?
C28A C26A H26A 108.8 . . ?
N4 C26A H26A 108.8 . . ?
C26A C27A H27D 109.5 . . ?
C26A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C26A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C26A C28A H28D 109.5 . . ?
C26A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C26A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C7 N2 B1 130.9(4) . . ?
C7 N2 Ge1 128.1(3) . . ?
B1 N2 Ge1 89.8(3) . . ?

_refine_diff_density_max         0.938
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.104

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3a
_database_code_depnum_ccdc_archive 'CCDC 1533465'
_audit_update_record             
;
2017-02-17 deposited with the CCDC.
2017-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H74 B2 Ge2 N6, 0.5(C6 H14)'
_chemical_formula_sum            'C63 H81 B2 Ge2 N6'
_chemical_formula_weight         1089.13

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'
B B 0.0013 0.0007 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   22.5261(14)
_cell_length_b                   13.2680(15)
_cell_length_c                   21.209(2)
_cell_angle_alpha                90
_cell_angle_beta                 112.060(9)
_cell_angle_gamma                90
_cell_volume                     5874.8(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    50414
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_F_000             2300
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    1.067
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.227
1 0 0 0.100
0 0 1 0.054
0 0 -1 0.090
1 -1 0 0.100
-1 1 0 0.146
-1 -1 1 0.205
1 1 -1 0.147


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            50365
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.819
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             12445
_reflns_number_gt                8543
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0138P)²+11.6022P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12445
_refine_ls_number_parameters     667
_refine_ls_number_restraints     633
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1018
_refine_ls_wR_factor_gt          0.0807
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.30831(2) 0.18486(3) 0.45070(2) 0.01516(8) Uani 1 1 d . U . . .
Ge2 Ge 0.22733(2) 0.05297(3) 0.39887(2) 0.01638(8) Uani 1 1 d . U . . .
N4 N 0.16780(12) -0.0191(2) 0.42123(13) 0.0176(6) Uani 1 1 d . U . . .
C46 C 0.30493(14) 0.0083(2) 0.38446(15) 0.0171(7) Uani 1 1 d . U . . .
N2 N 0.31033(12) 0.3232(2) 0.44229(13) 0.0187(6) Uani 1 1 d . U . . .
C45 C 0.34620(15) 0.0862(2) 0.40544(15) 0.0181(7) Uani 1 1 d . U . . .
N1 N 0.35439(12) 0.2283(2) 0.53876(13) 0.0177(6) Uani 1 1 d . U . . .
N5 N 0.15433(12) 0.0570(2) 0.31963(13) 0.0201(6) Uani 1 1 d . U . . .
N3 N 0.36964(13) 0.4238(2) 0.55195(13) 0.0220(6) Uani 1 1 d . U . . .
C1 C 0.40528(14) 0.1784(2) 0.59010(15) 0.0165(6) Uani 1 1 d . U . . .
N6 N 0.05134(13) -0.0099(2) 0.33299(14) 0.0266(7) Uani 1 1 d . U . . .
C2 C 0.46813(14) 0.1865(2) 0.59226(16) 0.0182(6) Uani 1 1 d . U . . .
C28 C 0.16696(15) 0.0100(3) 0.53513(17) 0.0258(8) Uani 1 1 d . U . . .
C60 C 0.30781(15) -0.0738(3) 0.28009(17) 0.0231(7) Uani 1 1 d . U . . .
H60 H 0.3030 -0.0106 0.2598 0.028 Uiso 1 1 d R U . . .
C47 C 0.40557(16) 0.0977(2) 0.39697(17) 0.0210(7) Uani 1 1 d . U . . .
C6 C 0.39239(15) 0.1211(2) 0.63928(16) 0.0191(7) Uani 1 1 d . U . . .
C56 C 0.31913(16) -0.1770(3) 0.37634(17) 0.0248(7) Uani 1 1 d . U . . .
H56 H 0.3219 -0.1841 0.4210 0.030 Uiso 1 1 d R U . . .
C7 C 0.48434(16) 0.2471(3) 0.54113(17) 0.0253(8) Uani 1 1 d . U . . .
H7A H 0.4891 0.3167 0.5545 0.030 Uiso 1 1 d R U . . .
H7B H 0.4506 0.2406 0.4972 0.030 Uiso 1 1 d R U . . .
H7C H 0.5237 0.2228 0.5391 0.030 Uiso 1 1 d R U . . .
C54 C 0.57248(16) 0.0982(3) 0.43733(18) 0.0269(8) Uani 1 1 d . U . . .
H54 H 0.5704 0.0590 0.4728 0.032 Uiso 1 1 d R U . . .
C55 C 0.31164(14) -0.0820(2) 0.34745(16) 0.0170(7) Uani 1 1 d . U . . .
C49 C 0.51657(15) 0.1377(3) 0.38870(17) 0.0219(7) Uani 1 1 d . U . . .
C9 C 0.27248(16) 0.3906(2) 0.39079(16) 0.0215(7) Uani 1 1 d . U . . .
C32 C 0.14882(16) -0.0431(3) 0.21960(17) 0.0279(8) Uani 1 1 d . U . . .
C48 C 0.45540(16) 0.1156(3) 0.39242(17) 0.0230(7) Uani 1 1 d . U . . .
C31 C 0.15649(14) 0.0501(3) 0.25394(16) 0.0219(7) Uani 1 1 d . U . . .
C3 C 0.51720(16) 0.1397(2) 0.64509(17) 0.0237(7) Uani 1 1 d . U . . .
H3 H 0.5589 0.1438 0.6466 0.028 Uiso 1 1 d R U . . .
C23 C 0.17043(15) -0.0562(3) 0.48516(16) 0.0215(7) Uani 1 1 d . U . . .
C5 C 0.44334(16) 0.0773(3) 0.69174(17) 0.0254(8) Uani 1 1 d . U . . .
H5 H 0.4354 0.0410 0.7253 0.030 Uiso 1 1 d R U . . .
C39 C 0.02407(16) -0.0709(3) 0.37340(18) 0.0275(8) Uani 1 1 d . U . . .
H39 H 0.0598 -0.1071 0.4073 0.033 Uiso 1 1 d R U . . .
C52 C 0.63419(17) 0.1754(3) 0.38010(18) 0.0313(8) Uani 1 1 d . U . . .
H52 H 0.6735 0.1874 0.3767 0.038 Uiso 1 1 d R U . . .
C14 C 0.21335(17) 0.4234(3) 0.38969(18) 0.0299(8) Uani 1 1 d . U . . .
C24 C 0.17854(16) -0.1601(3) 0.49803(19) 0.0292(8) Uani 1 1 d . U . . .
C50 C 0.52087(16) 0.1971(3) 0.33691(18) 0.0271(8) Uani 1 1 d . U . . .
H50 H 0.4841 0.2253 0.3049 0.033 Uiso 1 1 d R U . . .
C30 C 0.15637(18) 0.1208(3) 0.52123(19) 0.0354(9) Uani 1 1 d . U . . .
H30A H 0.1431 0.1509 0.5550 0.042 Uiso 1 1 d R U . . .
H30B H 0.1238 0.1311 0.4769 0.042 Uiso 1 1 d R U . . .
H30C H 0.1956 0.1514 0.5231 0.042 Uiso 1 1 d R U . . .
C8 C 0.32509(16) 0.1050(3) 0.63489(18) 0.0313(9) Uani 1 1 d . U . . .
H8A H 0.3257 0.0702 0.6748 0.038 Uiso 1 1 d R U . . .
H8B H 0.3021 0.0655 0.5953 0.038 Uiso 1 1 d R U . . .
H8C H 0.3043 0.1690 0.6317 0.038 Uiso 1 1 d R U . . .
C10 C 0.29536(17) 0.4231(3) 0.34126(17) 0.0278(8) Uani 1 1 d . U . . .
B2 B 0.11775(17) 0.0046(3) 0.35463(18) 0.0190(8) Uani 1 1 d . U . . .
B1 B 0.34792(17) 0.3336(3) 0.51556(19) 0.0186(8) Uani 1 1 d . U . . .
C25 C 0.18517(17) -0.1950(3) 0.5622(2) 0.0392(10) Uani 1 1 d . U . . .
H25 H 0.1908 -0.2636 0.5716 0.047 Uiso 1 1 d R U . . .
C58 C 0.31877(17) -0.2521(3) 0.27313(19) 0.0312(8) Uani 1 1 d . U . . .
H58 H 0.3213 -0.3089 0.2485 0.037 Uiso 1 1 d R U . . .
C51 C 0.57938(17) 0.2152(3) 0.3328(2) 0.0328(9) Uani 1 1 d . U . . .
H51 H 0.5818 0.2544 0.2974 0.039 Uiso 1 1 d R U . . .
C53 C 0.63075(17) 0.1180(3) 0.43275(18) 0.0303(8) Uani 1 1 d . U . . .
H53 H 0.6681 0.0924 0.4654 0.036 Uiso 1 1 d R U . . .
C41 C -0.00722(19) -0.0089(3) 0.4121(2) 0.0411(10) Uani 1 1 d . U . . .
H41A H 0.0237 0.0363 0.4424 0.049 Uiso 1 1 d R U . . .
H41B H -0.0232 -0.0530 0.4380 0.049 Uiso 1 1 d R U . . .
H41C H -0.0420 0.0292 0.3807 0.049 Uiso 1 1 d R U . . .
C33 C 0.15236(17) -0.0449(4) 0.15547(18) 0.0376(9) Uani 1 1 d . U . . .
H33 H 0.1460 -0.1056 0.1318 0.045 Uiso 1 1 d R U . . .
C4 C 0.50536(16) 0.0868(3) 0.69483(18) 0.0269(8) Uani 1 1 d . U . . .
H4 H 0.5389 0.0578 0.7306 0.032 Uiso 1 1 d R U . . .
C11 C 0.2583(2) 0.4903(3) 0.29167(19) 0.0353(9) Uani 1 1 d . U . . .
H11 H 0.2729 0.5121 0.2584 0.042 Uiso 1 1 d R U . . .
C36 C 0.17050(17) 0.1369(3) 0.22466(18) 0.0295(8) Uani 1 1 d . U . . .
C20 C 0.36748(19) 0.5190(3) 0.5150(2) 0.0343(9) Uani 1 1 d . U . . .
H20 H 0.3562 0.5005 0.4671 0.041 Uiso 1 1 d R U . . .
C59 C 0.31118(17) -0.1582(3) 0.24375(18) 0.0289(8) Uani 1 1 d . U . . .
H59 H 0.3081 -0.1519 0.1990 0.035 Uiso 1 1 d R U . . .
C40 C -0.0218(2) -0.1503(4) 0.3312(2) 0.0539(13) Uani 1 1 d . U . . .
H40A H -0.0554 -0.1183 0.2943 0.065 Uiso 1 1 d R U . . .
H40B H -0.0399 -0.1859 0.3591 0.065 Uiso 1 1 d R U . . .
H40C H 0.0005 -0.1969 0.3133 0.065 Uiso 1 1 d R U . . .
C27 C 0.17395(17) -0.0295(4) 0.59853(18) 0.0377(10) Uani 1 1 d . U . . .
H27 H 0.1721 0.0135 0.6323 0.045 Uiso 1 1 d R U . . .
C17 C 0.39249(18) 0.4362(3) 0.62666(17) 0.0299(8) Uani 1 1 d . U . . .
H17 H 0.3906 0.5087 0.6347 0.036 Uiso 1 1 d R U . . .
C22 C 0.3151(2) 0.5895(3) 0.5171(2) 0.0506(12) Uani 1 1 d . U . . .
H22A H 0.2747 0.5548 0.5005 0.061 Uiso 1 1 d R U . . .
H22B H 0.3129 0.6472 0.4891 0.061 Uiso 1 1 d R U . . .
H22C H 0.3244 0.6110 0.5631 0.061 Uiso 1 1 d R U . . .
C34 C 0.16499(18) 0.0398(4) 0.12650(19) 0.0443(10) Uani 1 1 d . U . . .
H34 H 0.1668 0.0370 0.0834 0.053 Uiso 1 1 d R U . . .
C21 C 0.4315(2) 0.5722(3) 0.5367(2) 0.0541(12) Uani 1 1 d . U . . .
H21A H 0.4442 0.5938 0.5831 0.065 Uiso 1 1 d R U . . .
H21B H 0.4278 0.6298 0.5080 0.065 Uiso 1 1 d R U . . .
H21C H 0.4632 0.5269 0.5327 0.065 Uiso 1 1 d R U . . .
C18 C 0.46188(19) 0.4055(3) 0.6647(2) 0.0419(10) Uani 1 1 d . U . . .
H18A H 0.4651 0.3334 0.6653 0.050 Uiso 1 1 d R U . . .
H18B H 0.4762 0.4303 0.7105 0.050 Uiso 1 1 d R U . . .
H18C H 0.4880 0.4335 0.6423 0.050 Uiso 1 1 d R U . . .
C38 C 0.1833(2) 0.2345(3) 0.2623(2) 0.0413(10) Uani 1 1 d . U . . .
H38A H 0.2228 0.2298 0.3010 0.050 Uiso 1 1 d R U . . .
H38B H 0.1490 0.2491 0.2774 0.050 Uiso 1 1 d R U . . .
H38C H 0.1864 0.2875 0.2329 0.050 Uiso 1 1 d R U . . .
C19 C 0.3486(2) 0.3872(3) 0.6563(2) 0.0450(11) Uani 1 1 d . U . . .
H19A H 0.3062 0.4142 0.6349 0.054 Uiso 1 1 d R U . . .
H19B H 0.3640 0.4001 0.7043 0.054 Uiso 1 1 d R U . . .
H19C H 0.3477 0.3159 0.6486 0.054 Uiso 1 1 d R U . . .
C15 C 0.3588(2) 0.3864(3) 0.3424(2) 0.0422(10) Uani 1 1 d . U . . .
H15A H 0.3908 0.3952 0.3872 0.051 Uiso 1 1 d R U . . .
H15B H 0.3706 0.4242 0.3103 0.051 Uiso 1 1 d R U . . .
H15C H 0.3556 0.3162 0.3304 0.051 Uiso 1 1 d R U . . .
C29 C 0.1786(2) -0.2312(3) 0.4431(2) 0.0401(10) Uani 1 1 d . U . . .
H29A H 0.1381 -0.2279 0.4057 0.048 Uiso 1 1 d R U . . .
H29B H 0.1858 -0.2987 0.4607 0.048 Uiso 1 1 d R U . . .
H29C H 0.2122 -0.2126 0.4278 0.048 Uiso 1 1 d R U . . .
C12 C 0.2012(2) 0.5245(3) 0.2909(2) 0.0440(10) Uani 1 1 d . U . . .
H12 H 0.1774 0.5701 0.2578 0.053 Uiso 1 1 d R U . . .
C26 C 0.18334(18) -0.1304(4) 0.6118(2) 0.0439(10) Uani 1 1 d . U . . .
H26 H 0.1888 -0.1550 0.6547 0.053 Uiso 1 1 d R U . . .
C13 C 0.1786(2) 0.4917(3) 0.3391(2) 0.0427(10) Uani 1 1 d . U . . .
H13 H 0.1395 0.5155 0.3380 0.051 Uiso 1 1 d R U . . .
C16 C 0.1869(2) 0.3841(4) 0.4403(2) 0.0464(11) Uani 1 1 d . U . . .
H16A H 0.1791 0.3131 0.4336 0.056 Uiso 1 1 d R U . . .
H16B H 0.1475 0.4181 0.4342 0.056 Uiso 1 1 d R U . . .
H16C H 0.2173 0.3962 0.4855 0.056 Uiso 1 1 d R U . . .
C57 C 0.32290(18) -0.2617(3) 0.33973(19) 0.0308(8) Uani 1 1 d . U . . .
H57 H 0.3281 -0.3251 0.3597 0.037 Uiso 1 1 d R U . . .
C37 C 0.1391(2) -0.1391(3) 0.2509(2) 0.0395(10) Uani 1 1 d . U . . .
H37A H 0.1375 -0.1945 0.2212 0.047 Uiso 1 1 d R U . . .
H37B H 0.0995 -0.1357 0.2580 0.047 Uiso 1 1 d R U . . .
H37C H 0.1738 -0.1489 0.2937 0.047 Uiso 1 1 d R U . . .
C35 C 0.17459(18) 0.1300(4) 0.16084(19) 0.0417(10) Uani 1 1 d . U . . .
H35 H 0.1843 0.1872 0.1413 0.050 Uiso 1 1 d R U . . .
C63 C -0.0033(2) 0.9505(3) 0.0158(2) 0.0498(11) Uani 1 1 d . U . . .
H63A H -0.0484 0.9379 0.0058 0.060 Uiso 1 1 d R U . . .
H63B H 0.0179 0.9558 0.0648 0.060 Uiso 1 1 d R U . . .
C62 C 0.0242(2) 0.8616(4) -0.0084(2) 0.0601(13) Uani 1 1 d . U . . .
H62A H 0.0028 0.8557 -0.0574 0.072 Uiso 1 1 d R U . . .
H62B H 0.0692 0.8739 0.0015 0.072 Uiso 1 1 d R U . . .
C61 C 0.0174(3) 0.7633(4) 0.0242(3) 0.0740(16) Uani 1 1 d . U . . .
H61A H 0.0361 0.7697 0.0728 0.089 Uiso 1 1 d R U . . .
H61B H 0.0391 0.7110 0.0099 0.089 Uiso 1 1 d R U . . .
H61C H -0.0271 0.7466 0.0104 0.089 Uiso 1 1 d R U . . .
C42 C 0.0053(8) 0.0701(8) 0.2849(5) 0.038(2) Uani 0.5 1 d D U P A 1
H42 H -0.0372 0.0538 0.2845 0.046 Uiso 0.5 1 calc R U P A 1
C43 C 0.0000(5) 0.0551(7) 0.2110(4) 0.049(2) Uani 0.5 1 d D U P A 1
H43A H -0.0086 -0.0146 0.1986 0.073 Uiso 0.5 1 calc R U P A 1
H43B H 0.0395 0.0746 0.2070 0.073 Uiso 0.5 1 calc R U P A 1
H43C H -0.0343 0.0958 0.1812 0.073 Uiso 0.5 1 calc R U P A 1
C44 C 0.0187(7) 0.1784(9) 0.3125(5) 0.057(2) Uani 0.5 1 d D U P A 1
H44A H 0.0206 0.1798 0.3584 0.085 Uiso 0.5 1 calc R U P A 1
H44B H -0.0150 0.2220 0.2848 0.085 Uiso 0.5 1 calc R U P A 1
H44C H 0.0588 0.2008 0.3114 0.085 Uiso 0.5 1 calc R U P A 1
C42A C 0.0025(8) 0.0366(8) 0.2739(6) 0.038(2) Uani 0.5 1 d D U P A 2
H42A H -0.0383 0.0199 0.2780 0.046 Uiso 0.5 1 calc R U P A 2
C43A C -0.0022(5) -0.0098(7) 0.2059(5) 0.049(2) Uani 0.5 1 d D U P A 2
H43D H -0.0063 -0.0816 0.2078 0.073 Uiso 0.5 1 calc R U P A 2
H43E H 0.0358 0.0061 0.1976 0.073 Uiso 0.5 1 calc R U P A 2
H43F H -0.0389 0.0171 0.1699 0.073 Uiso 0.5 1 calc R U P A 2
C44A C 0.0087(7) 0.1513(8) 0.2829(6) 0.057(2) Uani 0.5 1 d D U P A 2
H44D H 0.0109 0.1690 0.3276 0.085 Uiso 0.5 1 calc R U P A 2
H44E H -0.0279 0.1832 0.2495 0.085 Uiso 0.5 1 calc R U P A 2
H44F H 0.0469 0.1736 0.2771 0.085 Uiso 0.5 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N2 1.846(3) . ?
Ge1 N1 1.855(3) . ?
Ge1 C45 1.995(3) . ?
Ge1 B1 2.379(4) . ?
Ge1 Ge2 2.4683(6) . ?
Ge2 N4 1.848(3) . ?
Ge2 N5 1.859(2) . ?
Ge2 C46 1.975(3) . ?
Ge2 B2 2.376(4) . ?
N4 C23 1.422(4) . ?
N4 B2 1.473(4) . ?
C46 C45 1.349(4) . ?
C46 C55 1.471(4) . ?
N2 C9 1.421(4) . ?
N2 B1 1.471(4) . ?
C45 C47 1.423(4) . ?
N1 C1 1.414(4) . ?
N1 B1 1.470(5) . ?
N5 C31 1.415(4) . ?
N5 B2 1.473(4) . ?
N3 B1 1.408(5) . ?
N3 C20 1.478(4) . ?
N3 C17 1.480(4) . ?
C1 C2 1.403(4) . ?
C1 C6 1.406(4) . ?
N6 B2 1.404(4) . ?
N6 C42A 1.458(13) . ?
N6 C39 1.470(4) . ?
N6 C42 1.566(13) . ?
C2 C3 1.390(4) . ?
C2 C7 1.501(4) . ?
C28 C27 1.396(5) . ?
C28 C23 1.401(5) . ?
C28 C30 1.501(5) . ?
C60 C59 1.378(5) . ?
C60 C55 1.403(4) . ?
C60 H60 0.9301 . ?
C47 C48 1.186(4) . ?
C6 C5 1.391(4) . ?
C6 C8 1.499(5) . ?
C56 C55 1.384(5) . ?
C56 C57 1.386(5) . ?
C56 H56 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9599 . ?
C7 H7C 0.9600 . ?
C54 C53 1.377(5) . ?
C54 C49 1.396(5) . ?
C54 H54 0.9301 . ?
C49 C50 1.385(5) . ?
C49 C48 1.440(4) . ?
C9 C14 1.393(5) . ?
C9 C10 1.401(5) . ?
C32 C33 1.392(5) . ?
C32 C31 1.413(5) . ?
C32 C37 1.491(5) . ?
C31 C36 1.399(5) . ?
C3 C4 1.374(5) . ?
C3 H3 0.9300 . ?
C23 C24 1.404(5) . ?
C5 C4 1.380(5) . ?
C5 H5 0.9302 . ?
C39 C41 1.511(5) . ?
C39 C40 1.512(5) . ?
C39 H39 0.9801 . ?
C52 C51 1.371(5) . ?
C52 C53 1.378(5) . ?
C52 H52 0.9300 . ?
C14 C13 1.398(5) . ?
C14 C16 1.503(5) . ?
C24 C25 1.391(5) . ?
C24 C29 1.500(5) . ?
C50 C51 1.375(5) . ?
C50 H50 0.9300 . ?
C30 H30A 0.9599 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9601 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9598 . ?
C8 H8C 0.9600 . ?
C10 C11 1.392(5) . ?
C10 C15 1.502(5) . ?
C25 C26 1.371(6) . ?
C25 H25 0.9301 . ?
C58 C59 1.374(5) . ?
C58 C57 1.386(5) . ?
C58 H58 0.9299 . ?
C51 H51 0.9300 . ?
C53 H53 0.9300 . ?
C41 H41A 0.9601 . ?
C41 H41B 0.9599 . ?
C41 H41C 0.9599 . ?
C33 C34 1.362(6) . ?
C33 H33 0.9301 . ?
C4 H4 0.9300 . ?
C11 C12 1.358(6) . ?
C11 H11 0.9299 . ?
C36 C35 1.394(5) . ?
C36 C38 1.492(5) . ?
C20 C21 1.514(6) . ?
C20 C22 1.520(6) . ?
C20 H20 0.9799 . ?
C59 H59 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C27 C26 1.368(6) . ?
C27 H27 0.9300 . ?
C17 C19 1.504(5) . ?
C17 C18 1.521(5) . ?
C17 H17 0.9800 . ?
C22 H22A 0.9598 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9599 . ?
C34 C35 1.375(6) . ?
C34 H34 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9599 . ?
C18 H18C 0.9599 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9601 . ?
C38 H38C 0.9600 . ?
C19 H19A 0.9599 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9601 . ?
C15 H15A 0.9599 . ?
C15 H15B 0.9601 . ?
C15 H15C 0.9600 . ?
C29 H29A 0.9599 . ?
C29 H29B 0.9601 . ?
C29 H29C 0.9603 . ?
C12 C13 1.372(6) . ?
C12 H12 0.9300 . ?
C26 H26 0.9300 . ?
C13 H13 0.9298 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C57 H57 0.9301 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9599 . ?
C37 H37C 0.9600 . ?
C35 H35 0.9301 . ?
C63 C63 1.507(9) 3_575 ?
C63 C62 1.509(6) . ?
C63 H63A 0.9701 . ?
C63 H63B 0.9701 . ?
C62 C61 1.510(7) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9703 . ?
C61 H61A 0.9599 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9601 . ?
C42 C44 1.537(8) . ?
C42 C43 1.539(8) . ?
C42 H42 0.9800 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C42A C44A 1.534(8) . ?
C42A C43A 1.535(8) . ?
C42A H42A 0.9800 . ?
C43A H43D 0.9600 . ?
C43A H43E 0.9600 . ?
C43A H43F 0.9600 . ?
C44A H44D 0.9600 . ?
C44A H44E 0.9600 . ?
C44A H44F 0.9600 . ?

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 76.31(11) . . ?
N2 Ge1 C45 125.14(12) . . ?
N1 Ge1 C45 120.65(12) . . ?
N2 Ge1 B1 38.17(12) . . ?
N1 Ge1 B1 38.14(12) . . ?
C45 Ge1 B1 133.43(13) . . ?
N2 Ge1 Ge2 134.65(8) . . ?
N1 Ge1 Ge2 135.17(8) . . ?
C45 Ge1 Ge2 72.45(9) . . ?
B1 Ge1 Ge2 154.08(9) . . ?
N4 Ge2 N5 76.47(11) . . ?
N4 Ge2 C46 130.83(13) . . ?
N5 Ge2 C46 113.73(12) . . ?
N4 Ge2 B2 38.31(12) . . ?
N5 Ge2 B2 38.33(12) . . ?
C46 Ge2 B2 134.94(13) . . ?
N4 Ge2 Ge1 137.63(8) . . ?
N5 Ge2 Ge1 129.59(9) . . ?
C46 Ge2 Ge1 74.50(9) . . ?
B2 Ge2 Ge1 148.40(9) . . ?
C23 N4 B2 137.0(3) . . ?
C23 N4 Ge2 130.5(2) . . ?
B2 N4 Ge2 90.62(19) . . ?
C45 C46 C55 127.1(3) . . ?
C45 C46 Ge2 105.0(2) . . ?
C55 C46 Ge2 127.0(2) . . ?
C9 N2 B1 134.0(3) . . ?
C9 N2 Ge1 132.1(2) . . ?
B1 N2 Ge1 91.0(2) . . ?
C46 C45 C47 127.2(3) . . ?
C46 C45 Ge1 107.2(2) . . ?
C47 C45 Ge1 125.6(2) . . ?
C1 N1 B1 130.7(3) . . ?
C1 N1 Ge1 127.9(2) . . ?
B1 N1 Ge1 90.62(19) . . ?
C31 N5 B2 134.3(3) . . ?
C31 N5 Ge2 122.8(2) . . ?
B2 N5 Ge2 90.19(19) . . ?
B1 N3 C20 120.0(3) . . ?
B1 N3 C17 126.2(3) . . ?
C20 N3 C17 113.7(3) . . ?
C2 C1 C6 120.2(3) . . ?
C2 C1 N1 120.4(3) . . ?
C6 C1 N1 119.4(3) . . ?
B2 N6 C42A 126.2(7) . . ?
B2 N6 C39 120.8(3) . . ?
C42A N6 C39 112.8(7) . . ?
B2 N6 C42 118.9(6) . . ?
C39 N6 C42 115.7(6) . . ?
C3 C2 C1 118.7(3) . . ?
C3 C2 C7 119.1(3) . . ?
C1 C2 C7 122.2(3) . . ?
C27 C28 C23 118.3(4) . . ?
C27 C28 C30 120.6(3) . . ?
C23 C28 C30 121.0(3) . . ?
C59 C60 C55 120.7(3) . . ?
C59 C60 H60 119.7 . . ?
C55 C60 H60 119.5 . . ?
C48 C47 C45 174.2(4) . . ?
C5 C6 C1 118.8(3) . . ?
C5 C6 C8 120.1(3) . . ?
C1 C6 C8 121.1(3) . . ?
C55 C56 C57 120.8(3) . . ?
C55 C56 H56 119.5 . . ?
C57 C56 H56 119.6 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.4 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C53 C54 C49 119.7(3) . . ?
C53 C54 H54 120.2 . . ?
C49 C54 H54 120.1 . . ?
C56 C55 C60 118.2(3) . . ?
C56 C55 C46 121.7(3) . . ?
C60 C55 C46 120.0(3) . . ?
C50 C49 C54 119.1(3) . . ?
C50 C49 C48 120.9(3) . . ?
C54 C49 C48 120.0(3) . . ?
C14 C9 C10 120.6(3) . . ?
C14 C9 N2 120.2(3) . . ?
C10 C9 N2 119.1(3) . . ?
C33 C32 C31 118.6(4) . . ?
C33 C32 C37 119.5(4) . . ?
C31 C32 C37 121.9(3) . . ?
C47 C48 C49 178.6(4) . . ?
C36 C31 C32 119.7(3) . . ?
C36 C31 N5 118.8(3) . . ?
C32 C31 N5 121.4(3) . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.2 . . ?
C24 C23 C28 120.6(3) . . ?
C24 C23 N4 118.7(3) . . ?
C28 C23 N4 120.7(3) . . ?
C4 C5 C6 121.1(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.4 . . ?
N6 C39 C41 113.6(3) . . ?
N6 C39 C40 112.4(3) . . ?
C41 C39 C40 110.3(3) . . ?
N6 C39 H39 106.8 . . ?
C41 C39 H39 106.9 . . ?
C40 C39 H39 106.5 . . ?
C51 C52 C53 119.8(3) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.2 . . ?
C9 C14 C13 118.1(3) . . ?
C9 C14 C16 120.8(3) . . ?
C13 C14 C16 121.1(3) . . ?
C25 C24 C23 118.4(4) . . ?
C25 C24 C29 121.3(4) . . ?
C23 C24 C29 120.3(3) . . ?
C51 C50 C49 120.3(3) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.9 . . ?
C28 C30 H30A 109.4 . . ?
C28 C30 H30B 109.8 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.3 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.4 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C10 C9 118.6(3) . . ?
C11 C10 C15 121.1(3) . . ?
C9 C10 C15 120.3(3) . . ?
N6 B2 N4 128.5(3) . . ?
N6 B2 N5 129.0(3) . . ?
N4 B2 N5 102.3(3) . . ?
N6 B2 Ge2 171.1(3) . . ?
N4 B2 Ge2 51.07(15) . . ?
N5 B2 Ge2 51.49(15) . . ?
N3 B1 N1 130.8(3) . . ?
N3 B1 N2 127.0(3) . . ?
N1 B1 N2 102.1(3) . . ?
N3 B1 Ge1 177.8(3) . . ?
N1 B1 Ge1 51.23(15) . . ?
N2 B1 Ge1 50.88(15) . . ?
C26 C25 C24 121.3(4) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.5 . . ?
C59 C58 C57 119.6(3) . . ?
C59 C58 H58 120.2 . . ?
C57 C58 H58 120.2 . . ?
C52 C51 C50 120.5(3) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C52 C53 C54 120.5(4) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.8 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.4 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.6 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C34 C33 C32 121.6(4) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.0 . . ?
C12 C11 C10 121.3(4) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.4 . . ?
C35 C36 C31 119.0(4) . . ?
C35 C36 C38 120.5(4) . . ?
C31 C36 C38 120.5(3) . . ?
N3 C20 C21 113.5(3) . . ?
N3 C20 C22 112.4(3) . . ?
C21 C20 C22 111.5(3) . . ?
N3 C20 H20 106.2 . . ?
C21 C20 H20 106.2 . . ?
C22 C20 H20 106.5 . . ?
C58 C59 C60 120.5(3) . . ?
C58 C59 H59 119.6 . . ?
C60 C59 H59 119.9 . . ?
C39 C40 H40A 109.2 . . ?
C39 C40 H40B 109.4 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.8 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C26 C27 C28 121.3(4) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
N3 C17 C19 112.4(3) . . ?
N3 C17 C18 114.4(3) . . ?
C19 C17 C18 111.6(3) . . ?
N3 C17 H17 106.0 . . ?
C19 C17 H17 105.8 . . ?
C18 C17 H17 105.9 . . ?
C20 C22 H22A 109.4 . . ?
C20 C22 H22B 109.3 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.7 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C33 C34 C35 119.8(4) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.0 . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.6 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C36 C38 H38A 109.3 . . ?
C36 C38 H38B 109.6 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.6 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.3 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10 C15 H15A 109.4 . . ?
C10 C15 H15B 109.6 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.4 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C24 C29 H29A 109.6 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.4 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C11 C12 C13 119.9(4) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 119.8 . . ?
C27 C26 C25 120.1(4) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 120.0 . . ?
C12 C13 C14 121.4(4) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.4 . . ?
C14 C16 H16A 109.6 . . ?
C14 C16 H16B 109.6 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.3 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C58 C57 C56 120.1(3) . . ?
C58 C57 H57 119.7 . . ?
C56 C57 H57 120.1 . . ?
C32 C37 H37A 109.7 . . ?
C32 C37 H37B 109.3 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C35 C36 121.1(4) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.5 . . ?
C63 C63 C62 114.1(5) 3_575 . ?
C63 C63 H63A 108.9 3_575 . ?
C62 C63 H63A 108.7 . . ?
C63 C63 H63B 108.8 3_575 . ?
C62 C63 H63B 108.7 . . ?
H63A C63 H63B 107.5 . . ?
C63 C62 C61 113.2(4) . . ?
C63 C62 H62A 109.0 . . ?
C61 C62 H62A 109.0 . . ?
C63 C62 H62B 108.9 . . ?
C61 C62 H62B 108.8 . . ?
H62A C62 H62B 107.6 . . ?
C62 C61 H61A 109.7 . . ?
C62 C61 H61B 109.2 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C44 C42 C43 116.0(7) . . ?
C44 C42 N6 113.5(9) . . ?
C43 C42 N6 110.8(8) . . ?
C44 C42 H42 105.1 . . ?
C43 C42 H42 105.1 . . ?
N6 C42 H42 105.1 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N6 C42A C44A 108.0(9) . . ?
N6 C42A C43A 113.6(9) . . ?
C44A C42A C43A 119.0(7) . . ?
N6 C42A H42A 104.9 . . ?
C44A C42A H42A 104.9 . . ?
C43A C42A H42A 104.9 . . ?
C42A C43A H43D 109.5 . . ?
C42A C43A H43E 109.5 . . ?
H43D C43A H43E 109.5 . . ?
C42A C43A H43F 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C42A C44A H44D 109.5 . . ?
C42A C44A H44E 109.5 . . ?
H44D C44A H44E 109.5 . . ?
C42A C44A H44F 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?

_refine_diff_density_max         0.600
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.096
