# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1027684'
_audit_update_record             
;
2015-10-13 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;
_audit_creation_date             2015-10-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C82 H102 B4 Ge2 N4 O5, C6 H14, C7 H8'
_chemical_formula_sum            'C95 H124 B4 Ge2 N4 O5'
_chemical_formula_weight         1590.40
_chemical_melting_point          ?
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'
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'
O O 0.0106 0.0060 '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'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   12.1574(18)
_cell_length_b                   16.907(3)
_cell_length_c                   23.516(4)
_cell_angle_alpha                110.972(3)
_cell_angle_beta                 94.490(3)
_cell_angle_gamma                95.764(3)
_cell_volume                     4456.5(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5600
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.41
_cell_measurement_theta_min      2.28
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.901135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS v.2.03 (Bruker,200?) was used for absorption correction.
R(int) was 0.1016 before and 0.0425 after correction.
The Ratio of minimum to maximum transmission is 0.9011.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.1456
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            32847
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         0.93
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                11253
_reflns_number_total             15618
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v6.28A (Bruker, 2002)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v6.28A (Bruker, 2002)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.958
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1026
_refine_ls_number_reflns         15618
_refine_ls_number_restraints     363
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0762
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0671P)²+6.0195P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2011
_refine_ls_wR_factor_ref         0.2314
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C207-C206
 2.5 with sigma of 0.02
 C207-C202
 2.5 with sigma of 0.02
 C201-C207
 1.5 with sigma of 0.02
3. Rigid bond restraints
 C77, C78, C79, C80, C81, C82
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C71, C72, C73, C74, C75, C76
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C65, C66, C67, C68, C69, C70
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C59, C60, C61, C62, C63, C64
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C51, C50, C52, C50A, C52A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C36, C35, C37, C35A, C37A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C20, C19, C21, C19A, C21A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81 \\sim C82: within 1.7A with sigma
of 0.005 and sigma for terminal atoms of 0.01
C71 \\sim C72 \\sim C73 \\sim C74 \\sim C75 \\sim C76: within 1.7A with sigma
of 0.005 and sigma for terminal atoms of 0.01
C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70: within 1.7A with sigma
of 0.005 and sigma for terminal atoms of 0.01
C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64: within 1.7A with sigma
of 0.005 and sigma for terminal atoms of 0.01
C51 \\sim C50 \\sim C52 \\sim C50A \\sim C52A: within 1.7A with sigma of 0.005
and sigma for terminal atoms of 0.01
C36 \\sim C35 \\sim C37 \\sim C35A \\sim C37A: within 1.7A with sigma of 0.005
and sigma for terminal atoms of 0.01
C20 \\sim C19 \\sim C21 \\sim C19A \\sim C21A: within 1.7A with sigma of 0.005
and sigma for terminal atoms of 0.01
Uanis(C205) \\sim Ueq, Uanis(C204) \\sim Ueq, Uanis(C203) \\sim Ueq,
Uanis(C207) \\sim Ueq, Uanis(C201) \\sim Ueq, Uanis(C206) \\sim Ueq,
Uanis(C202) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C202) = Uanis(C203) = Uanis(C204) = Uanis(C205) = Uanis(C207) =
Uanis(C201) = Uanis(C206)
5. Others
 Fixed Sof: H20(0.5) H20A(0.5) C19(0.5) H19A(0.5) H19B(0.5) H19C(0.5) C21(0.5)
 H21A(0.5) H21B(0.5) H21C(0.5) C19A(0.5) H19D(0.5) H19E(0.5) H19F(0.5)
 C21A(0.5) H21D(0.5) H21E(0.5) H21F(0.5) H36(0.5) H36A(0.5) C35(0.5) H35A(0.5)
 H35B(0.5) H35C(0.5) C37(0.5) H37A(0.5) H37B(0.5) H37C(0.5) C35A(0.5) H35D(0.5)
 H35E(0.5) H35F(0.5) C37A(0.5) H37D(0.5) H37E(0.5) H37F(0.5) H51(0.5) H51A(0.5)
 C50(0.5) H50A(0.5) H50B(0.5) H50C(0.5) C52(0.5) H52A(0.5) H52B(0.5) H52C(0.5)
 C50A(0.5) H50D(0.5) H50E(0.5) H50F(0.5) C52A(0.5) H52D(0.5) H52E(0.5) H52F(0.5)
6.a Ternary CH refined with riding coordinates:
 C8(H8), C11(H11), C20(H20), C20(H20A), C23(H23), C36(H36), C36(H36A),
 C39(H39), C48(H48), C51(H51), C51(H51A)
6.b Secondary CH2 refined with riding coordinates:
 C92(H92A,H92B), C93(H93A,H93B), C94(H94A,H94B), C95(H95A,H95B)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C15(H15), C16(H16), C17(H17), C27(H27), C31(H31),
 C32(H32), C33(H33), C43(H43), C44(H44), C45(H45), C55(H55), C60(H60), C61(H61),
  C62(H62), C63(H63), C64(H64), C66(H66), C67(H67), C68(H68), C69(H69),
 C70(H70), C72(H72), C73(H73), C74(H74), C75(H75), C76(H76), C78(H78), C79(H79),
  C80(H80), C81(H81), C82(H82), C202(H202), C203(H203), C204(H204), C205(H205),
 C206(H206)
6.d Fitted hexagon refined as free rotating group:
 C201(C202,C203,C204,C205,C206)
6.e Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C19A(H19D,H19E,H19F), C21A(H21D,H21E,
 H21F), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C28(H28A,
 H28B,H28C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C35A(H35D,H35E,H35F),
 C37A(H37D,H37E,H37F), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C47(H47A,H47B,
 H47C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C),
 C50A(H50D,H50E,H50F), C52A(H52D,H52E,H52F), C53(H53A,H53B,H53C), C57(H57A,H57B,
 H57C), C91(H91A,H91B,H91C), C96(H96A,H96B,H96C), C207(H20B,H20C,H20D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ge1 Ge 0.97898(4) 0.38649(3) 0.29912(2) 0.03420(17) Uani 1 d . . . .
Ge2 Ge 0.85813(4) -0.21694(3) 0.07519(2) 0.03401(17) Uani 1 d . . . .
N1 N 0.8501(3) 0.4292(2) 0.34355(17) 0.0304(9) Uani 1 d . . . .
N2 N 1.0797(3) 0.4886(2) 0.35672(18) 0.0324(9) Uani 1 d . . . .
N3 N 0.9918(3) -0.2765(2) 0.07393(18) 0.0313(9) Uani 1 d . . . .
N4 N 0.7589(3) -0.3285(2) 0.0512(2) 0.0371(10) Uani 1 d . . . .
O1 O 1.0079(3) 0.3220(2) 0.34675(16) 0.0387(8) Uani 1 d . . . .
O2 O 1.0470(3) 0.1989(2) 0.26789(16) 0.0448(9) Uani 1 d . . . .
O3 O 0.9138(3) 0.0791(2) 0.21963(17) 0.0523(10) Uani 1 d . . . .
O4 O 0.8073(4) -0.0564(2) 0.17755(18) 0.0525(10) Uani 1 d . . . .
O5 O 0.8544(3) -0.1934(2) 0.15880(16) 0.0393(8) Uani 1 d . . . .
B1 B 1.0309(5) 0.2413(4) 0.3280(3) 0.0415(15) Uani 1 d . . . .
B2 B 1.0108(5) 0.1273(4) 0.2197(3) 0.0393(14) Uani 1 d . . . .
B3 B 0.8239(6) 0.0251(4) 0.1828(3) 0.0428(15) Uani 1 d . . . .
B4 B 0.8318(5) -0.1195(4) 0.1980(3) 0.0418(14) Uani 1 d . . . .
C1 C 1.1801(4) 0.5122(3) 0.3340(2) 0.0414(12) Uani 1 d . . . .
C2 C 1.1742(5) 0.5651(4) 0.3008(3) 0.0504(14) Uani 1 d . . . .
C3 C 1.2695(6) 0.5868(5) 0.2781(3) 0.0668(19) Uani 1 d . . . .
H3 H 1.2670 0.6227 0.2550 0.080 Uiso 1 calc . . R .
C4 C 1.3675(6) 0.5574(5) 0.2883(3) 0.071(2) Uani 1 d . . . .
H4 H 1.4321 0.5731 0.2725 0.085 Uiso 1 calc . . R .
C5 C 1.3717(5) 0.5058(4) 0.3213(3) 0.0589(17) Uani 1 d . . . .
H5 H 1.4398 0.4856 0.3280 0.071 Uiso 1 calc . . R .
C6 C 1.2789(5) 0.4820(3) 0.3455(2) 0.0450(13) Uani 1 d . . . .
C7 C 1.0660(8) 0.6897(6) 0.3346(4) 0.103(3) Uani 1 d . . . .
H7A H 1.0704 0.6898 0.3764 0.155 Uiso 1 calc . . GR .
H7B H 0.9971 0.7106 0.3253 0.155 Uiso 1 calc . . GR .
H7C H 1.1302 0.7269 0.3312 0.155 Uiso 1 calc . . GR .
C8 C 1.0663(6) 0.5991(5) 0.2895(3) 0.0641(18) Uani 1 d . . . .
H8 H 1.0036 0.5618 0.2963 0.077 Uiso 1 calc . . R .
C9 C 1.0432(7) 0.5968(5) 0.2247(3) 0.081(2) Uani 1 d . . . .
H9A H 1.1068 0.6284 0.2152 0.121 Uiso 1 calc . . GR .
H9B H 0.9762 0.6232 0.2210 0.121 Uiso 1 calc . . GR .
H9C H 1.0318 0.5373 0.1958 0.121 Uiso 1 calc . . GR .
C10 C 1.3874(5) 0.4545(5) 0.4305(3) 0.0651(18) Uani 1 d . . . .
H10A H 1.4563 0.4527 0.4114 0.098 Uiso 1 calc . . GR .
H10B H 1.3866 0.4173 0.4543 0.098 Uiso 1 calc . . GR .
H10C H 1.3834 0.5133 0.4579 0.098 Uiso 1 calc . . GR .
C11 C 1.2879(5) 0.4239(3) 0.3811(3) 0.0467(13) Uani 1 d . . . .
H11 H 1.2192 0.4238 0.4019 0.056 Uiso 1 calc . . R .
C12 C 1.2931(5) 0.3323(4) 0.3387(3) 0.0648(18) Uani 1 d . . . .
H12A H 1.2318 0.3143 0.3051 0.097 Uiso 1 calc . . GR .
H12B H 1.2864 0.2944 0.3619 0.097 Uiso 1 calc . . GR .
H12C H 1.3643 0.3292 0.3217 0.097 Uiso 1 calc . . GR .
C13 C 0.7417(4) 0.3914(3) 0.3105(2) 0.0342(11) Uani 1 d . . . .
C14 C 0.6837(4) 0.3220(3) 0.3198(2) 0.0371(12) Uani 1 d . . . .
C15 C 0.5807(4) 0.2867(4) 0.2860(3) 0.0456(13) Uani 1 d . . . .
H15 H 0.5409 0.2389 0.2911 0.055 Uiso 1 calc . . R .
C16 C 0.5343(5) 0.3187(4) 0.2453(3) 0.0503(15) Uani 1 d . . . .
H16 H 0.4629 0.2938 0.2231 0.060 Uiso 1 calc . . R .
C17 C 0.5916(5) 0.3870(4) 0.2369(3) 0.0504(15) Uani 1 d . . . .
H17 H 0.5586 0.4092 0.2089 0.060 Uiso 1 calc . . R .
C18 C 0.6968(4) 0.4246(4) 0.2684(2) 0.0421(13) Uani 1 d B . . .
C20 C 0.7571(5) 0.4987(4) 0.2574(3) 0.0547(14) Uani 1 d . . . U
H20 H 0.8369 0.4891 0.2573 0.066 Uiso 0.50 calc A 1 R .
H20A H 0.8358 0.5079 0.2768 0.066 Uiso 0.50 calc A 2 R .
C19 C 0.7213(13) 0.5037(11) 0.1934(8) 0.058(3) Uani 0.50 d B 1 . U
H19A H 0.7197 0.4474 0.1611 0.088 Uiso 0.50 calc B 1 GR .
H19B H 0.7747 0.5455 0.1862 0.088 Uiso 0.50 calc B 1 GR .
H19C H 0.6470 0.5213 0.1929 0.088 Uiso 0.50 calc B 1 GR .
C21 C 0.7566(12) 0.5827(9) 0.3069(7) 0.056(3) Uani 0.50 d B 1 . U
H21A H 0.6803 0.5892 0.3166 0.084 Uiso 0.50 calc B 1 GR .
H21B H 0.7849 0.6284 0.2933 0.084 Uiso 0.50 calc B 1 GR .
H21C H 0.8042 0.5860 0.3435 0.084 Uiso 0.50 calc B 1 GR .
C19A C 0.7602(16) 0.4820(13) 0.1948(9) 0.079(4) Uani 0.50 d B 2 . U
H19D H 0.7979 0.4318 0.1769 0.118 Uiso 0.50 calc B 2 GR .
H19E H 0.8010 0.5316 0.1897 0.118 Uiso 0.50 calc B 2 GR .
H19F H 0.6840 0.4710 0.1740 0.118 Uiso 0.50 calc B 2 GR .
C21A C 0.7044(15) 0.5816(11) 0.2911(8) 0.077(3) Uani 0.50 d B 2 . U
H21D H 0.6277 0.5754 0.2722 0.116 Uiso 0.50 calc B 2 GR .
H21E H 0.7482 0.6311 0.2876 0.116 Uiso 0.50 calc B 2 GR .
H21F H 0.7044 0.5898 0.3345 0.116 Uiso 0.50 calc B 2 GR .
C22 C 0.6477(5) 0.2808(4) 0.4100(3) 0.0526(15) Uani 1 d . . . .
H22A H 0.6286 0.3382 0.4310 0.079 Uiso 1 calc . . GR .
H22B H 0.6825 0.2604 0.4402 0.079 Uiso 1 calc . . GR .
H22C H 0.5799 0.2418 0.3881 0.079 Uiso 1 calc . . GR .
C23 C 0.7290(4) 0.2839(3) 0.3641(2) 0.0412(12) Uani 1 d . . . .
H23 H 0.8000 0.3201 0.3875 0.049 Uiso 1 calc . . R .
C24 C 0.7538(5) 0.1935(4) 0.3308(3) 0.0528(15) Uani 1 d . . . .
H24A H 0.6841 0.1562 0.3099 0.079 Uiso 1 calc . . GR .
H24B H 0.7886 0.1722 0.3605 0.079 Uiso 1 calc . . GR .
H24C H 0.8045 0.1939 0.3005 0.079 Uiso 1 calc . . GR .
C25 C 1.1529(5) 0.6001(4) 0.4563(2) 0.0479(14) Uani 1 d . . . .
H25A H 1.2155 0.5718 0.4645 0.072 Uiso 1 calc . . GR .
H25B H 1.1248 0.6309 0.4950 0.072 Uiso 1 calc . . GR .
H25C H 1.1781 0.6406 0.4373 0.072 Uiso 1 calc . . GR .
C26 C 1.0612(4) 0.5339(3) 0.4134(2) 0.0344(11) Uani 1 d . . . .
C27 C 0.9604(4) 0.5270(3) 0.4350(2) 0.0373(12) Uani 1 d . . . .
H27 H 0.9600 0.5545 0.4780 0.045 Uiso 1 calc . . R .
C28 C 0.7558(5) 0.5053(4) 0.4312(3) 0.0455(13) Uani 1 d . . . .
H28A H 0.7075 0.5275 0.4068 0.068 Uiso 1 calc . . GR .
H28B H 0.7762 0.5486 0.4726 0.068 Uiso 1 calc . . GR .
H28C H 0.7161 0.4535 0.4337 0.068 Uiso 1 calc . . GR .
C29 C 1.0940(4) -0.2280(3) 0.0706(2) 0.0333(11) Uani 1 d . . . .
C30 C 1.1188(4) -0.2291(3) 0.0136(2) 0.0382(12) Uani 1 d D . . .
C31 C 1.2191(5) -0.1827(4) 0.0116(3) 0.0463(13) Uani 1 d . . . .
H31 H 1.2389 -0.1835 -0.0269 0.056 Uiso 1 calc . . R .
C32 C 1.2889(5) -0.1364(4) 0.0634(3) 0.0522(15) Uani 1 d . . . .
H32 H 1.3563 -0.1050 0.0607 0.063 Uiso 1 calc . . R .
C33 C 1.2629(4) -0.1344(3) 0.1197(3) 0.0464(14) Uani 1 d . . . .
H33 H 1.3124 -0.1016 0.1556 0.056 Uiso 1 calc . . R .
C34 C 1.1647(4) -0.1802(3) 0.1243(2) 0.0365(12) Uani 1 d . . . .
C36 C 1.0419(5) -0.2784(4) -0.0451(3) 0.0497(13) Uani 1 d . . . U
H36 H 0.9762 -0.3087 -0.0347 0.060 Uiso 0.50 calc C 1 R .
H36A H 0.9659 -0.2740 -0.0317 0.060 Uiso 0.50 calc C 2 R .
C35 C 1.1084(11) -0.3495(8) -0.0891(6) 0.052(2) Uani 0.50 d D 1 . U
H35A H 1.1745 -0.3212 -0.0989 0.078 Uiso 0.50 calc D 1 GR .
H35B H 1.0598 -0.3837 -0.1271 0.078 Uiso 0.50 calc D 1 GR .
H35C H 1.1311 -0.3869 -0.0681 0.078 Uiso 0.50 calc D 1 GR .
C37 C 1.0008(13) -0.2242(11) -0.0767(7) 0.054(3) Uani 0.50 d D 1 . U
H37A H 0.9557 -0.1846 -0.0504 0.081 Uiso 0.50 calc D 1 GR .
H37B H 0.9551 -0.2603 -0.1153 0.081 Uiso 0.50 calc D 1 GR .
H37C H 1.0641 -0.1915 -0.0854 0.081 Uiso 0.50 calc D 1 GR .
C35A C 1.0451(14) -0.3678(8) -0.0699(7) 0.067(3) Uani 0.50 d D 2 . U
H35D H 1.1190 -0.3785 -0.0823 0.100 Uiso 0.50 calc D 2 GR .
H35E H 0.9887 -0.3944 -0.1058 0.100 Uiso 0.50 calc D 2 GR .
H35F H 1.0300 -0.3922 -0.0388 0.100 Uiso 0.50 calc D 2 GR .
C37A C 1.0406(14) -0.2362(11) -0.0931(8) 0.061(3) Uani 0.50 d D 2 . U
H37D H 1.0323 -0.1757 -0.0733 0.092 Uiso 0.50 calc D 2 GR .
H37E H 0.9781 -0.2651 -0.1253 0.092 Uiso 0.50 calc D 2 GR .
H37F H 1.1106 -0.2410 -0.1112 0.092 Uiso 0.50 calc D 2 GR .
C38 C 1.2331(5) -0.1956(4) 0.2237(3) 0.0543(15) Uani 1 d . . . .
H38A H 1.2527 -0.2515 0.1989 0.081 Uiso 1 calc . . GR .
H38B H 1.2092 -0.1978 0.2620 0.081 Uiso 1 calc . . GR .
H38C H 1.2983 -0.1519 0.2331 0.081 Uiso 1 calc . . GR .
C39 C 1.1392(4) -0.1735(3) 0.1882(2) 0.0399(12) Uani 1 d . . . .
H39 H 1.0712 -0.2150 0.1834 0.048 Uiso 1 calc . . R .
C40 C 1.1138(5) -0.0840(3) 0.2244(3) 0.0520(15) Uani 1 d . . . .
H40A H 1.1812 -0.0427 0.2327 0.078 Uiso 1 calc . . GR .
H40B H 1.0885 -0.0826 0.2633 0.078 Uiso 1 calc . . GR .
H40C H 1.0552 -0.0693 0.2004 0.078 Uiso 1 calc . . GR .
C41 C 0.6474(4) -0.3273(3) 0.0252(3) 0.0461(14) Uani 1 d . . . .
C42 C 0.5636(5) -0.3073(4) 0.0631(3) 0.0525(15) Uani 1 d . . . .
C43 C 0.4580(5) -0.3041(4) 0.0354(4) 0.068(2) Uani 1 d . . . .
H43 H 0.3984 -0.2914 0.0596 0.082 Uiso 1 calc . . R .
C44 C 0.4403(6) -0.3193(4) -0.0262(4) 0.070(2) Uani 1 d . . . .
H44 H 0.3688 -0.3162 -0.0441 0.084 Uiso 1 calc . . R .
C45 C 0.5234(6) -0.3388(4) -0.0620(4) 0.0693(19) Uani 1 d . . . .
H45 H 0.5088 -0.3502 -0.1047 0.083 Uiso 1 calc . . R .
C46 C 0.6294(5) -0.3425(3) -0.0374(3) 0.0505(15) Uani 1 d F . . .
C47 C 0.5596(5) -0.1978(4) 0.1675(3) 0.0697(19) Uani 1 d . . . .
H47A H 0.6104 -0.1568 0.1580 0.105 Uiso 1 calc . . GR .
H47B H 0.5728 -0.1872 0.2115 0.105 Uiso 1 calc . . GR .
H47C H 0.4824 -0.1911 0.1569 0.105 Uiso 1 calc . . GR .
C48 C 0.5800(5) -0.2885(4) 0.1306(3) 0.0587(16) Uani 1 d . . . .
H48 H 0.6592 -0.2937 0.1421 0.070 Uiso 1 calc . . R .
C49 C 0.5054(7) -0.3509(5) 0.1488(4) 0.089(3) Uani 1 d . . . .
H49A H 0.4272 -0.3462 0.1386 0.133 Uiso 1 calc . . GR .
H49B H 0.5211 -0.3372 0.1931 0.133 Uiso 1 calc . . GR .
H49C H 0.5199 -0.4093 0.1265 0.133 Uiso 1 calc . . GR .
C51 C 0.7194(6) -0.3651(5) -0.0785(3) 0.0660(16) Uani 1 d . . . U
H51 H 0.7887 -0.3281 -0.0536 0.079 Uiso 0.50 calc E 1 R .
H51A H 0.7907 -0.3558 -0.0513 0.079 Uiso 0.50 calc E 2 R .
C50 C 0.7065(14) -0.3430(10) -0.1420(7) 0.066(3) Uani 0.50 d F 1 . U
H50A H 0.6445 -0.3818 -0.1708 0.100 Uiso 0.50 calc F 1 GR .
H50B H 0.7755 -0.3502 -0.1610 0.100 Uiso 0.50 calc F 1 GR .
H50C H 0.6918 -0.2838 -0.1316 0.100 Uiso 0.50 calc F 1 GR .
C52 C 0.7460(14) -0.4491(11) -0.0974(7) 0.069(3) Uani 0.50 d F 1 . U
H52A H 0.7916 -0.4560 -0.0637 0.103 Uiso 0.50 calc F 1 GR .
H52B H 0.7877 -0.4600 -0.1328 0.103 Uiso 0.50 calc F 1 GR .
H52C H 0.6772 -0.4897 -0.1088 0.103 Uiso 0.50 calc F 1 GR .
C50A C 0.7349(15) -0.3174(12) -0.1129(8) 0.080(3) Uani 0.50 d F 2 . U
H50D H 0.6652 -0.3222 -0.1386 0.121 Uiso 0.50 calc F 2 GR .
H50E H 0.7929 -0.3377 -0.1392 0.121 Uiso 0.50 calc F 2 GR .
H50F H 0.7581 -0.2575 -0.0862 0.121 Uiso 0.50 calc F 2 GR .
C52A C 0.6913(14) -0.4675(11) -0.1179(7) 0.073(3) Uani 0.50 d F 2 . U
H52D H 0.6888 -0.4985 -0.0898 0.110 Uiso 0.50 calc F 2 GR .
H52E H 0.7492 -0.4858 -0.1446 0.110 Uiso 0.50 calc F 2 GR .
H52F H 0.6189 -0.4798 -0.1430 0.110 Uiso 0.50 calc F 2 GR .
C53 C 1.1013(4) -0.3877(3) 0.0783(3) 0.0425(13) Uani 1 d . . . .
H53A H 1.1422 -0.3817 0.0455 0.064 Uiso 1 calc . . GR .
H53B H 1.0872 -0.4482 0.0729 0.064 Uiso 1 calc . . GR .
H53C H 1.1454 -0.3554 0.1182 0.064 Uiso 1 calc . . GR .
C54 C 0.9922(4) -0.3536(3) 0.0759(2) 0.0341(11) Uani 1 d . . . .
C55 C 0.8963(4) -0.4065(3) 0.0735(2) 0.0357(11) Uani 1 d . . . .
H55 H 0.9064 -0.4551 0.0837 0.043 Uiso 1 calc . . R .
C56 C 0.7873(4) -0.3978(3) 0.0581(2) 0.0368(11) Uani 1 d . . . .
C57 C 0.6990(5) -0.4734(3) 0.0456(3) 0.0480(14) Uani 1 d . . . .
H57A H 0.6526 -0.4610 0.0791 0.072 Uiso 1 calc . . GR .
H57B H 0.7347 -0.5240 0.0425 0.072 Uiso 1 calc . . GR .
H57C H 0.6523 -0.4842 0.0069 0.072 Uiso 1 calc . . GR .
C58 C 0.8592(4) 0.4844(3) 0.4012(2) 0.0345(11) Uani 1 d . . . .
C59 C 1.0459(5) 0.1987(4) 0.3766(3) 0.0543(12) Uani 1 d . . . U
C60 C 1.0384(6) 0.2433(5) 0.4370(3) 0.0713(14) Uani 1 d . . . U
H60 H 1.0268 0.3015 0.4493 0.086 Uiso 1 calc . . R .
C61 C 1.0471(8) 0.2070(5) 0.4805(4) 0.0866(16) Uani 1 d . . . U
H61 H 1.0422 0.2398 0.5222 0.104 Uiso 1 calc . . R .
C62 C 1.0629(8) 0.1233(5) 0.4633(4) 0.0889(17) Uani 1 d . . . U
H62 H 1.0683 0.0974 0.4929 0.107 Uiso 1 calc . . R .
C63 C 1.0707(7) 0.0784(5) 0.4049(4) 0.0854(16) Uani 1 d . . . U
H63 H 1.0824 0.0202 0.3931 0.103 Uiso 1 calc . . R .
C64 C 1.0621(6) 0.1146(4) 0.3612(3) 0.0714(15) Uani 1 d . . . U
H64 H 1.0675 0.0810 0.3196 0.086 Uiso 1 calc . . R .
C65 C 1.0796(5) 0.0985(3) 0.1639(3) 0.0493(11) Uani 1 d . . . U
C66 C 1.1839(6) 0.1406(4) 0.1678(4) 0.0719(15) Uani 1 d . . . U
H66 H 1.2130 0.1878 0.2041 0.086 Uiso 1 calc . . R .
C67 C 1.2472(7) 0.1159(5) 0.1203(4) 0.0845(17) Uani 1 d . . . U
H67 H 1.3202 0.1449 0.1245 0.101 Uiso 1 calc . . R .
C68 C 1.2053(7) 0.0497(5) 0.0668(4) 0.0781(16) Uani 1 d . . . U
H68 H 1.2485 0.0331 0.0336 0.094 Uiso 1 calc . . R .
C69 C 1.1034(7) 0.0085(4) 0.0618(3) 0.0674(14) Uani 1 d . . . U
H69 H 1.0737 -0.0370 0.0245 0.081 Uiso 1 calc . . R .
C70 C 1.0404(6) 0.0311(4) 0.1101(3) 0.0573(13) Uani 1 d . . . U
H70 H 0.9691 -0.0003 0.1061 0.069 Uiso 1 calc . . R .
C71 C 0.7385(5) 0.0593(4) 0.1483(3) 0.0533(12) Uani 1 d . . . U
C72 C 0.7401(6) 0.1460(4) 0.1592(3) 0.0598(13) Uani 1 d . . . U
H72 H 0.7982 0.1852 0.1878 0.072 Uiso 1 calc . . R .
C73 C 0.6637(6) 0.1776(5) 0.1314(3) 0.0720(14) Uani 1 d . . . U
H73 H 0.6691 0.2371 0.1394 0.086 Uiso 1 calc . . R .
C74 C 0.5801(7) 0.1223(6) 0.0922(4) 0.0818(16) Uani 1 d . . . U
H74 H 0.5236 0.1439 0.0741 0.098 Uiso 1 calc . . R .
C75 C 0.5734(7) 0.0354(6) 0.0773(4) 0.0870(16) Uani 1 d . . . U
H75 H 0.5152 -0.0027 0.0481 0.104 Uiso 1 calc . . R .
C76 C 0.6551(6) 0.0044(5) 0.1064(3) 0.0747(15) Uani 1 d . . . U
H76 H 0.6520 -0.0554 0.0967 0.090 Uiso 1 calc . . R .
C77 C 0.8221(6) -0.1065(4) 0.2664(3) 0.0562(13) Uani 1 d . . . U
C78 C 0.7999(7) -0.0319(4) 0.3088(3) 0.0701(14) Uani 1 d . . . U
H78 H 0.7929 0.0155 0.2968 0.084 Uiso 1 calc . . R .
C79 C 0.7873(7) -0.0232(5) 0.3679(3) 0.0834(16) Uani 1 d . . . U
H79 H 0.7736 0.0302 0.3961 0.100 Uiso 1 calc . . R .
C80 C 0.7940(8) -0.0893(5) 0.3867(4) 0.0854(16) Uani 1 d . . . U
H80 H 0.7815 -0.0839 0.4272 0.102 Uiso 1 calc . . R .
C81 C 0.8189(8) -0.1631(5) 0.3467(3) 0.0855(16) Uani 1 d . . . U
H81 H 0.8277 -0.2093 0.3598 0.103 Uiso 1 calc . . R .
C82 C 0.8316(7) -0.1724(4) 0.2868(3) 0.0751(15) Uani 1 d . . . U
H82 H 0.8473 -0.2256 0.2592 0.090 Uiso 1 calc . . R .
C91 C 0.6194(17) 0.7125(12) 0.4592(10) 0.247(11) Uani 1 d . . . .
H91A H 0.5796 0.6542 0.4402 0.371 Uiso 1 calc . . GR .
H91B H 0.6189 0.7325 0.5037 0.371 Uiso 1 calc . . GR .
H91C H 0.6965 0.7128 0.4498 0.371 Uiso 1 calc . . GR .
C92 C 0.565(2) 0.7689(15) 0.4351(14) 0.32(2) Uani 1 d . . . .
H92A H 0.6104 0.8258 0.4501 0.388 Uiso 1 calc . . R .
H92B H 0.5589 0.7454 0.3898 0.388 Uiso 1 calc . . R .
C93 C 0.4635(19) 0.7773(15) 0.4520(10) 0.221(8) Uani 1 d . . . .
H93A H 0.4729 0.7999 0.4975 0.265 Uiso 1 calc . . R .
H93B H 0.4223 0.7188 0.4385 0.265 Uiso 1 calc . . R .
C94 C 0.383(2) 0.8333(14) 0.4315(11) 0.243(11) Uani 1 d . . . .
H94A H 0.4297 0.8848 0.4315 0.292 Uiso 1 calc . . R .
H94B H 0.3506 0.8000 0.3886 0.292 Uiso 1 calc . . R .
C95 C 0.293(2) 0.8611(13) 0.4666(9) 0.232(10) Uani 1 d . . . .
H95A H 0.2464 0.8097 0.4663 0.278 Uiso 1 calc . . R .
H95B H 0.3258 0.8943 0.5096 0.278 Uiso 1 calc . . R .
C96 C 0.2247(17) 0.9103(10) 0.4482(7) 0.198(7) Uani 1 d . . . .
H96A H 0.2129 0.8895 0.4033 0.298 Uiso 1 calc . . GR .
H96B H 0.2596 0.9701 0.4644 0.298 Uiso 1 calc . . GR .
H96C H 0.1529 0.9061 0.4639 0.298 Uiso 1 calc . . GR .
C201 C 0.4460(11) 0.0509(8) 0.2637(6) 0.273(6) Uani 1 d G 2 D U
C202 C 0.3689(9) 0.1006(6) 0.2942(8) 0.273(6) Uani 1 d G 2 DG U
H202 H 0.3295 0.1322 0.2753 0.328 Uiso 1 calc G 2 R .
C203 C 0.3496(9) 0.1040(7) 0.3525(8) 0.273(6) Uani 1 d G 2 G U
H203 H 0.2969 0.1379 0.3734 0.328 Uiso 1 calc G 2 R .
C204 C 0.4073(13) 0.0577(9) 0.3802(6) 0.273(6) Uani 1 d G 2 G U
H204 H 0.3941 0.0600 0.4200 0.328 Uiso 1 calc G 2 R .
C205 C 0.4844(11) 0.0080(7) 0.3496(8) 0.273(6) Uani 1 d G 2 G U
H205 H 0.5239 -0.0236 0.3685 0.328 Uiso 1 calc G 2 R .
C206 C 0.5038(8) 0.0046(6) 0.2914(8) 0.273(6) Uani 1 d G 2 DG U
H206 H 0.5564 -0.0294 0.2705 0.328 Uiso 1 calc G 2 R .
C207 C 0.4701(15) 0.0498(10) 0.2063(8) 0.273(6) Uani 1 d G 2 D U
H20B H 0.4102 0.0710 0.1879 0.410 Uiso 1 calc G 2 GR .
H20C H 0.4765 -0.0088 0.1796 0.410 Uiso 1 calc G 2 GR .
H20D H 0.5406 0.0866 0.2113 0.410 Uiso 1 calc G 2 GR .


_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 2.003(4) . ?
Ge1 N2 1.990(4) . ?
Ge1 O1 1.859(3) . ?
Ge2 N3 1.992(4) . ?
Ge2 N4 2.000(4) . ?
Ge2 O5 1.866(4) . ?
N1 C13 1.436(6) . ?
N1 C58 1.331(6) . ?
N2 C1 1.446(6) . ?
N2 C26 1.329(6) . ?
N3 C29 1.443(6) . ?
N3 C54 1.322(6) . ?
N4 C41 1.448(7) . ?
N4 C56 1.315(6) . ?
O1 B1 1.341(7) . ?
O2 B1 1.377(7) . ?
O2 B2 1.333(7) . ?
O3 B2 1.364(7) . ?
O3 B3 1.366(7) . ?
O4 B3 1.332(7) . ?
O4 B4 1.367(7) . ?
O5 B4 1.330(7) . ?
B1 C59 1.563(9) . ?
B2 C65 1.567(8) . ?
B3 C71 1.547(9) . ?
B4 C77 1.557(9) . ?
C1 C2 1.385(8) . ?
C1 C6 1.395(8) . ?
C2 C3 1.382(8) . ?
C2 C8 1.527(9) . ?
C3 C4 1.372(10) . ?
C4 C5 1.361(10) . ?
C5 C6 1.388(8) . ?
C6 C11 1.509(8) . ?
C7 C8 1.519(11) . ?
C8 C9 1.514(9) . ?
C10 C11 1.518(8) . ?
C11 C12 1.525(8) . ?
C13 C14 1.400(7) . ?
C13 C18 1.403(7) . ?
C14 C15 1.383(7) . ?
C14 C23 1.507(7) . ?
C15 C16 1.367(8) . ?
C16 C17 1.371(8) . ?
C17 C18 1.393(8) . ?
C18 C20 1.501(8) . ?
C20 C19 1.567(16) . ?
C20 C21 1.480(16) . ?
C20 C19A 1.400(19) . ?
C20 C21A 1.570(18) . ?
C22 C23 1.529(8) . ?
C23 C24 1.520(7) . ?
C25 C26 1.510(7) . ?
C26 C27 1.372(7) . ?
C27 C58 1.387(7) . ?
C28 C58 1.501(7) . ?
C29 C30 1.392(7) . ?
C29 C34 1.396(7) . ?
C30 C31 1.395(7) . ?
C30 C36 1.514(8) . ?
C31 C32 1.356(8) . ?
C32 C33 1.375(8) . ?
C33 C34 1.390(7) . ?
C34 C39 1.524(7) . ?
C36 C35 1.614(13) . ?
C36 C37 1.469(17) . ?
C36 C35A 1.418(14) . ?
C36 C37A 1.533(18) . ?
C38 C39 1.516(7) . ?
C39 C40 1.524(7) . ?
C41 C42 1.393(8) . ?
C41 C46 1.396(8) . ?
C42 C43 1.407(9) . ?
C42 C48 1.496(9) . ?
C43 C44 1.374(10) . ?
C44 C45 1.356(10) . ?
C45 C46 1.386(8) . ?
C46 C51 1.505(9) . ?
C47 C48 1.526(9) . ?
C48 C49 1.519(9) . ?
C51 C50 1.665(16) . ?
C51 C52 1.407(17) . ?
C51 C50A 1.343(19) . ?
C51 C52A 1.629(17) . ?
C53 C54 1.503(7) . ?
C54 C55 1.381(7) . ?
C55 C56 1.382(7) . ?
C56 C57 1.509(7) . ?
C59 C60 1.363(9) . ?
C59 C64 1.375(8) . ?
C60 C61 1.372(10) . ?
C61 C62 1.362(11) . ?
C62 C63 1.326(11) . ?
C63 C64 1.375(10) . ?
C65 C66 1.370(9) . ?
C65 C70 1.374(8) . ?
C66 C67 1.370(10) . ?
C67 C68 1.368(11) . ?
C68 C69 1.334(10) . ?
C69 C70 1.380(9) . ?
C71 C72 1.393(8) . ?
C71 C76 1.364(9) . ?
C72 C73 1.353(9) . ?
C73 C74 1.343(11) . ?
C74 C75 1.374(11) . ?
C75 C76 1.410(10) . ?
C77 C78 1.367(8) . ?
C77 C82 1.375(9) . ?
C78 C79 1.365(10) . ?
C79 C80 1.348(10) . ?
C80 C81 1.347(10) . ?
C81 C82 1.382(10) . ?
C91 C92 1.46(3) . ?
C92 C93 1.33(2) . ?
C93 C94 1.59(3) . ?
C94 C95 1.43(3) . ?
C95 C96 1.38(2) . ?
C201 C202 1.3900 . ?
C201 C206 1.3900 . ?
C201 C207 1.396(12) . ?
C202 C203 1.3900 . ?
C203 C204 1.3900 . ?
C204 C205 1.3900 . ?
C205 C206 1.3900 . ?

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 90.07(16) . . ?
O1 Ge1 N1 92.10(15) . . ?
O1 Ge1 N2 92.65(15) . . ?
N3 Ge2 N4 90.17(16) . . ?
O5 Ge2 N3 92.14(15) . . ?
O5 Ge2 N4 92.72(17) . . ?
C13 N1 Ge1 115.5(3) . . ?
C58 N1 Ge1 124.6(3) . . ?
C58 N1 C13 119.8(4) . . ?
C1 N2 Ge1 115.9(3) . . ?
C26 N2 Ge1 124.5(3) . . ?
C26 N2 C1 119.6(4) . . ?
C29 N3 Ge2 114.3(3) . . ?
C54 N3 Ge2 125.6(3) . . ?
C54 N3 C29 120.2(4) . . ?
C41 N4 Ge2 113.7(3) . . ?
C56 N4 Ge2 125.6(3) . . ?
C56 N4 C41 120.8(4) . . ?
B1 O1 Ge1 127.9(4) . . ?
B2 O2 B1 141.7(5) . . ?
B2 O3 B3 143.8(5) . . ?
B3 O4 B4 149.7(5) . . ?
B4 O5 Ge2 123.7(4) . . ?
O1 B1 O2 120.6(5) . . ?
O1 B1 C59 118.5(5) . . ?
O2 B1 C59 120.9(5) . . ?
O2 B2 O3 119.4(5) . . ?
O2 B2 C65 120.2(5) . . ?
O3 B2 C65 120.4(5) . . ?
O3 B3 C71 119.8(5) . . ?
O4 B3 O3 120.6(6) . . ?
O4 B3 C71 119.6(5) . . ?
O4 B4 C77 118.8(5) . . ?
O5 B4 O4 120.0(5) . . ?
O5 B4 C77 120.9(5) . . ?
C2 C1 N2 117.8(5) . . ?
C2 C1 C6 121.8(5) . . ?
C6 C1 N2 120.4(5) . . ?
C1 C2 C8 121.4(5) . . ?
C3 C2 C1 118.1(6) . . ?
C3 C2 C8 120.5(6) . . ?
C4 C3 C2 121.3(6) . . ?
C5 C4 C3 119.7(6) . . ?
C4 C5 C6 121.7(6) . . ?
C1 C6 C11 123.1(5) . . ?
C5 C6 C1 117.4(6) . . ?
C5 C6 C11 119.5(5) . . ?
C7 C8 C2 111.3(6) . . ?
C9 C8 C2 113.2(6) . . ?
C9 C8 C7 109.3(6) . . ?
C6 C11 C10 112.5(5) . . ?
C6 C11 C12 111.2(5) . . ?
C10 C11 C12 109.8(5) . . ?
C14 C13 N1 120.1(4) . . ?
C14 C13 C18 121.2(5) . . ?
C18 C13 N1 118.6(4) . . ?
C13 C14 C23 123.1(5) . . ?
C15 C14 C13 118.0(5) . . ?
C15 C14 C23 118.9(5) . . ?
C16 C15 C14 121.8(6) . . ?
C15 C16 C17 119.6(5) . . ?
C16 C17 C18 121.7(5) . . ?
C13 C18 C20 122.4(5) . . ?
C17 C18 C13 117.6(5) . . ?
C17 C18 C20 120.0(5) . . ?
C18 C20 C19 114.7(8) . . ?
C18 C20 C21A 109.2(8) . . ?
C19 C20 C21A 91.1(9) . . ?
C21 C20 C18 114.3(8) . . ?
C21 C20 C19 110.1(9) . . ?
C21 C20 C21A 26.5(7) . . ?
C19A C20 C18 112.1(10) . . ?
C19A C20 C19 23.8(9) . . ?
C19A C20 C21 127.4(11) . . ?
C19A C20 C21A 113.3(11) . . ?
C14 C23 C22 111.8(4) . . ?
C14 C23 C24 111.4(5) . . ?
C24 C23 C22 108.2(5) . . ?
N2 C26 C25 119.3(5) . . ?
N2 C26 C27 123.6(5) . . ?
C27 C26 C25 117.1(4) . . ?
C26 C27 C58 127.4(5) . . ?
C30 C29 N3 118.8(4) . . ?
C30 C29 C34 121.5(5) . . ?
C34 C29 N3 119.6(4) . . ?
C29 C30 C31 117.6(5) . . ?
C29 C30 C36 122.6(5) . . ?
C31 C30 C36 119.9(5) . . ?
C32 C31 C30 121.5(5) . . ?
C31 C32 C33 120.6(5) . . ?
C32 C33 C34 120.4(5) . . ?
C29 C34 C39 123.8(4) . . ?
C33 C34 C29 118.3(5) . . ?
C33 C34 C39 117.9(5) . . ?
C30 C36 C35 107.5(6) . . ?
C30 C36 C37A 114.8(8) . . ?
C37 C36 C30 113.8(8) . . ?
C37 C36 C35 110.9(8) . . ?
C37 C36 C37A 24.7(7) . . ?
C35A C36 C30 115.6(7) . . ?
C35A C36 C35 37.7(7) . . ?
C35A C36 C37 128.0(10) . . ?
C35A C36 C37A 114.0(10) . . ?
C37A C36 C35 88.0(8) . . ?
C38 C39 C34 112.5(5) . . ?
C38 C39 C40 110.0(5) . . ?
C40 C39 C34 110.3(4) . . ?
C42 C41 N4 119.9(5) . . ?
C42 C41 C46 122.2(5) . . ?
C46 C41 N4 117.8(5) . . ?
C41 C42 C43 117.2(6) . . ?
C41 C42 C48 123.9(5) . . ?
C43 C42 C48 118.9(6) . . ?
C44 C43 C42 120.6(7) . . ?
C45 C44 C43 120.9(6) . . ?
C44 C45 C46 121.2(7) . . ?
C41 C46 C51 122.3(5) . . ?
C45 C46 C41 117.9(6) . . ?
C45 C46 C51 119.8(6) . . ?
C42 C48 C47 111.6(6) . . ?
C42 C48 C49 112.6(6) . . ?
C49 C48 C47 108.7(6) . . ?
C46 C51 C50 116.6(8) . . ?
C46 C51 C52A 106.3(8) . . ?
C52 C51 C46 118.4(9) . . ?
C52 C51 C50 105.4(9) . . ?
C52 C51 C52A 27.6(7) . . ?
C50A C51 C46 114.9(10) . . ?
C50A C51 C50 24.2(8) . . ?
C50A C51 C52 121.2(12) . . ?
C50A C51 C52A 114.1(11) . . ?
C52A C51 C50 91.7(9) . . ?
N3 C54 C53 119.1(4) . . ?
N3 C54 C55 123.1(4) . . ?
C55 C54 C53 117.7(4) . . ?
C54 C55 C56 128.2(5) . . ?
N4 C56 C55 122.8(5) . . ?
N4 C56 C57 119.3(5) . . ?
C55 C56 C57 117.9(4) . . ?
N1 C58 C27 123.2(5) . . ?
N1 C58 C28 119.4(5) . . ?
C27 C58 C28 117.4(4) . . ?
C60 C59 B1 120.8(5) . . ?
C60 C59 C64 116.5(6) . . ?
C64 C59 B1 122.7(6) . . ?
C59 C60 C61 122.3(7) . . ?
C62 C61 C60 119.4(8) . . ?
C63 C62 C61 119.7(8) . . ?
C62 C63 C64 121.0(7) . . ?
C63 C64 C59 121.1(7) . . ?
C66 C65 B2 120.0(5) . . ?
C66 C65 C70 117.2(6) . . ?
C70 C65 B2 122.8(6) . . ?
C67 C66 C65 121.4(7) . . ?
C68 C67 C66 120.1(8) . . ?
C69 C68 C67 119.4(7) . . ?
C68 C69 C70 120.9(7) . . ?
C65 C70 C69 120.9(7) . . ?
C72 C71 B3 122.8(6) . . ?
C76 C71 B3 120.4(6) . . ?
C76 C71 C72 116.8(6) . . ?
C73 C72 C71 123.8(7) . . ?
C74 C73 C72 118.0(7) . . ?
C73 C74 C75 122.3(8) . . ?
C74 C75 C76 118.2(8) . . ?
C71 C76 C75 120.8(7) . . ?
C78 C77 B4 123.5(6) . . ?
C78 C77 C82 115.8(6) . . ?
C82 C77 B4 120.6(5) . . ?
C79 C78 C77 122.3(7) . . ?
C80 C79 C78 121.0(7) . . ?
C81 C80 C79 118.3(7) . . ?
C80 C81 C82 120.9(7) . . ?
C77 C82 C81 121.4(6) . . ?
C93 C92 C91 112(2) . . ?
C92 C93 C94 123(2) . . ?
C95 C94 C93 119(2) . . ?
C96 C95 C94 118(2) . . ?
C202 C201 C206 120.0 . . ?
C202 C201 C207 120.7(11) . . ?
C206 C201 C207 119.2(11) . . ?
C201 C202 C203 120.0 . . ?
C204 C203 C202 120.0 . . ?
C205 C204 C203 120.0 . . ?
C204 C205 C206 120.0 . . ?
C205 C206 C201 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene and hexane'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# 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_1_sq
_database_code_depnum_ccdc_archive 'CCDC 1421455'
_audit_update_record             
;
2015-08-31 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;
_audit_creation_date             2015-01-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.12.26 svn.r3119 for OlexSys, GUI svn.r4975)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C67 H95 B3 Ge2 N4 O5'
_chemical_formula_sum            'C67 H95 B3 Ge2 N4 O5'
_chemical_formula_weight         1214.07
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.192(8)
_cell_length_b                   24.045
_cell_length_c                   13.298
_cell_angle_alpha                90
_cell_angle_beta                 93.46(2)
_cell_angle_gamma                90
_cell_volume                     4210(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.958
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_av_unetI/netI     0.1984
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37308
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.586
_diffrn_reflns_theta_min         1.534
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.878
_reflns_Friedel_fraction_full    0.985
_reflns_Friedel_fraction_max     0.854
_reflns_number_gt                11553
_reflns_number_total             19197
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.042
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 
;
 Flack x determined using 3663 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.073(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     753
_refine_ls_number_reflns         19197
_refine_ls_number_restraints     221
_refine_ls_R_factor_all          0.1269
_refine_ls_R_factor_gt           0.0793
_refine_ls_restrained_S_all      0.919
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1881
_refine_ls_wR_factor_ref         0.2176
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16), C25(H25), C39(H39), C42(H42), C51(H51), C54(H54), C66(H66)
3.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C29(H29A,H29B)
3.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C34(H34), C35(H35),
 C36(H36), C46(H46), C47(H47), C48(H48), C58(H58), C60(H60)
3.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C24(H24A,H24B,H24C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C31(H31A,H31B,H31C), C38(H38A,H38B,H38C), C40(H40A,
 H40B,H40C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C), C50(H50A,H50B,H50C),
 C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C62(H62A,H62B,
 H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C67(H67A,
 H67B,H67C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.90074(6) 0.29028(3) 0.35373(6) 0.0456(2) Uani 1 1 d . U . . .
Ge2 Ge 0.71847(6) 0.12981(4) 0.73949(7) 0.0494(3) Uani 1 1 d . U . . .
O1 O 0.8790(5) 0.2542(3) 0.4762(4) 0.0545(14) Uani 1 1 d . U . . .
O2 O 0.9449(4) 0.1663(2) 0.4303(4) 0.0520(14) Uani 1 1 d . U . . .
O3 O 0.9355(4) 0.0908(2) 0.5431(4) 0.0512(14) Uani 1 1 d . U . . .
O4 O 0.8554(4) 0.1765(2) 0.5768(4) 0.0537(14) Uani 1 1 d . U . . .
O5 O 0.8199(4) 0.0949(2) 0.6688(4) 0.0508(14) Uani 1 1 d . U . . .
N1 N 0.7778(5) 0.3382(3) 0.3685(5) 0.0449(15) Uani 1 1 d . U . . .
N2 N 0.9877(5) 0.3483(3) 0.4229(6) 0.0485(16) Uani 1 1 d . U . . .
N3 N 0.7711(5) 0.0978(3) 0.8724(5) 0.0515(16) Uani 1 1 d . U . . .
N4 N 0.6233(5) 0.0644(3) 0.7150(6) 0.0486(16) Uani 1 1 d . U . . .
C1 C 0.6691(7) 0.4004(5) 0.4602(8) 0.068(3) Uani 1 1 d . U . . .
H1A H 0.6539 0.4297 0.4127 0.101 Uiso 1 1 calc GR . . . .
H1B H 0.6714 0.4152 0.5273 0.101 Uiso 1 1 calc GR . . . .
H1C H 0.6173 0.3723 0.4533 0.101 Uiso 1 1 calc GR . . . .
C2 C 0.7708(7) 0.3750(4) 0.4404(7) 0.051(2) Uani 1 1 d . U . . .
C3 C 0.8536(7) 0.3950(4) 0.5003(7) 0.054(2) Uani 1 1 d . U . . .
H3A H 0.8453 0.4351 0.5015 0.064 Uiso 1 1 calc R . . . .
H3B H 0.8429 0.3823 0.5680 0.064 Uiso 1 1 calc R . . . .
C4 C 0.9561(7) 0.3861(4) 0.4871(7) 0.055(2) Uani 1 1 d . U . . .
C5 C 1.0294(8) 0.4216(5) 0.5465(9) 0.077(3) Uani 1 1 d . U . . .
H5A H 1.0460 0.4044 0.6106 0.115 Uiso 1 1 calc GR . . . .
H5B H 0.9998 0.4574 0.5566 0.115 Uiso 1 1 calc GR . . . .
H5C H 1.0900 0.4258 0.5107 0.115 Uiso 1 1 calc GR . . . .
C6 C 0.6897(6) 0.3245(4) 0.3033(7) 0.0520(19) Uani 1 1 d . U . . .
C7 C 0.6825(8) 0.3509(4) 0.2076(8) 0.065(2) Uani 1 1 d . U . . .
C8 C 0.5929(8) 0.3397(5) 0.1476(8) 0.073(3) Uani 1 1 d . U . . .
H8 H 0.5840 0.3564 0.0846 0.088 Uiso 1 1 calc R . . . .
C9 C 0.5192(8) 0.3053(5) 0.1786(8) 0.073(3) Uani 1 1 d . U . . .
H9 H 0.4600 0.2998 0.1383 0.088 Uiso 1 1 calc R . . . .
C10 C 0.5320(7) 0.2797(5) 0.2667(8) 0.067(3) Uani 1 1 d . U . . .
H10 H 0.4812 0.2558 0.2858 0.080 Uiso 1 1 calc R . . . .
C11 C 0.6179(6) 0.2867(5) 0.3324(7) 0.0570(19) Uani 1 1 d . U . . .
C12 C 0.7409(13) 0.4475(6) 0.1999(15) 0.133(6) Uani 1 1 d . U . . .
H12A H 0.6774 0.4591 0.1676 0.199 Uiso 1 1 calc GR . . . .
H12B H 0.7944 0.4709 0.1783 0.199 Uiso 1 1 calc GR . . . .
H12C H 0.7376 0.4503 0.2716 0.199 Uiso 1 1 calc GR . . . .
C13 C 0.7618(9) 0.3882(5) 0.1718(9) 0.078(3) Uani 1 1 d . U . . .
H13 H 0.8258 0.3776 0.2081 0.094 Uiso 1 1 calc R . . . .
C14 C 0.7795(12) 0.3856(7) 0.0631(10) 0.114(5) Uani 1 1 d . U . . .
H14A H 0.7893 0.3477 0.0438 0.171 Uiso 1 1 calc GR . . . .
H14B H 0.8389 0.4069 0.0501 0.171 Uiso 1 1 calc GR . . . .
H14C H 0.7218 0.4008 0.0250 0.171 Uiso 1 1 calc GR . . . .
C15 C 0.5359(8) 0.2593(6) 0.4937(10) 0.091(4) Uani 1 1 d . U . . .
H15A H 0.5281 0.2970 0.5159 0.137 Uiso 1 1 calc GR . . . .
H15B H 0.5451 0.2353 0.5512 0.137 Uiso 1 1 calc GR . . . .
H15C H 0.4763 0.2482 0.4537 0.137 Uiso 1 1 calc GR . . . .
C16 C 0.6290(7) 0.2553(4) 0.4302(8) 0.065(2) Uani 1 1 d . U . . .
H16 H 0.6879 0.2702 0.4699 0.078 Uiso 1 1 calc R . . . .
C17 C 0.6490(8) 0.1930(4) 0.4083(9) 0.076(3) Uani 1 1 d . U . . .
H17A H 0.5897 0.1770 0.3742 0.115 Uiso 1 1 calc GR . . . .
H17B H 0.6641 0.1737 0.4706 0.115 Uiso 1 1 calc GR . . . .
H17C H 0.7055 0.1898 0.3664 0.115 Uiso 1 1 calc GR . . . .
C18 C 1.0931(6) 0.3470(3) 0.3990(7) 0.052(2) Uani 1 1 d . U . . .
C19 C 1.1628(7) 0.3171(4) 0.4585(9) 0.065(2) Uani 1 1 d . U . . .
C20 C 1.2625(7) 0.3166(4) 0.4348(10) 0.078(3) Uani 1 1 d . U . . .
H20 H 1.3098 0.2972 0.4760 0.094 Uiso 1 1 calc R . . . .
C21 C 1.2939(8) 0.3437(5) 0.3524(11) 0.091(4) Uani 1 1 d . U . . .
H21 H 1.3614 0.3420 0.3361 0.109 Uiso 1 1 calc R . . . .
C22 C 1.2233(8) 0.3737(5) 0.2930(9) 0.075(3) Uani 1 1 d . U . . .
H22 H 1.2438 0.3925 0.2366 0.091 Uiso 1 1 calc R . . . .
C23 C 1.1203(7) 0.3761(4) 0.3175(9) 0.065(2) Uani 1 1 d . U . . .
C24 C 1.0604(10) 0.4730(6) 0.2802(12) 0.103(4) Uani 1 1 d . U . . .
H24A H 1.0471 0.4787 0.3496 0.154 Uiso 1 1 calc GR . . . .
H24B H 1.0141 0.4950 0.2383 0.154 Uiso 1 1 calc GR . . . .
H24C H 1.1288 0.4840 0.2694 0.154 Uiso 1 1 calc GR . . . .
C25 C 1.0465(8) 0.4124(5) 0.2539(9) 0.082(3) Uani 1 1 d . U . . .
H25 H 0.9779 0.4021 0.2712 0.098 Uiso 1 1 calc R . . . .
C26 C 1.0522(17) 0.4026(10) 0.1422(13) 0.161(8) Uani 1 1 d . U . . .
H26A H 1.1193 0.4111 0.1227 0.242 Uiso 1 1 calc GR . . . .
H26B H 1.0039 0.4261 0.1058 0.242 Uiso 1 1 calc GR . . . .
H26C H 1.0369 0.3644 0.1271 0.242 Uiso 1 1 calc GR . . . .
C27 C 0.5512(7) -0.0272(4) 0.7422(8) 0.066(2) Uani 1 1 d . U . . .
H27A H 0.4978 -0.0134 0.6966 0.099 Uiso 1 1 calc GR . . . .
H27B H 0.5228 -0.0407 0.8023 0.099 Uiso 1 1 calc GR . . . .
H27C H 0.5861 -0.0569 0.7106 0.099 Uiso 1 1 calc GR . . . .
C28 C 0.6237(7) 0.0183(4) 0.7684(7) 0.055(2) Uani 1 1 d . U . . .
C29 C 0.6887(6) 0.0086(4) 0.8545(7) 0.056(2) Uani 1 1 d . U . . .
H29A H 0.7311 -0.0226 0.8375 0.067 Uiso 1 1 calc R . . . .
H29B H 0.6453 -0.0049 0.9056 0.067 Uiso 1 1 calc R . . . .
C30 C 0.7551(7) 0.0474(4) 0.9041(7) 0.054(2) Uani 1 1 d . U . . .
C31 C 0.8053(9) 0.0293(5) 1.0041(7) 0.071(3) Uani 1 1 d . U . . .
H31A H 0.8775 0.0277 0.9991 0.107 Uiso 1 1 calc GR . . . .
H31B H 0.7806 -0.0068 1.0214 0.107 Uiso 1 1 calc GR . . . .
H31C H 0.7896 0.0555 1.0554 0.107 Uiso 1 1 calc GR . . . .
C32 C 0.5510(7) 0.0726(4) 0.6325(8) 0.062(2) Uani 1 1 d . U . . .
C33 C 0.4682(7) 0.1086(4) 0.6484(9) 0.067(2) Uani 1 1 d . U . . .
C34 C 0.4000(8) 0.1192(5) 0.5653(9) 0.078(3) Uani 1 1 d . U . . .
H34 H 0.3436 0.1415 0.5736 0.094 Uiso 1 1 calc R . . . .
C35 C 0.4147(9) 0.0975(5) 0.4740(10) 0.083(3) Uani 1 1 d . U . . .
H35 H 0.3698 0.1063 0.4197 0.100 Uiso 1 1 calc R . . . .
C36 C 0.4952(8) 0.0626(5) 0.4597(8) 0.079(3) Uani 1 1 d . U . . .
H36 H 0.5023 0.0467 0.3967 0.095 Uiso 1 1 calc R . . . .
C37 C 0.5670(8) 0.0505(5) 0.5397(8) 0.067(2) Uani 1 1 d . U . . .
C38 C 0.3680(16) 0.0982(9) 0.8007(15) 0.158(8) Uani 1 1 d . U . . .
H38A H 0.3177 0.0859 0.7504 0.237 Uiso 1 1 calc GR . . . .
H38B H 0.3364 0.1210 0.8492 0.237 Uiso 1 1 calc GR . . . .
H38C H 0.3987 0.0664 0.8341 0.237 Uiso 1 1 calc GR . . . .
C39 C 0.4499(7) 0.1320(5) 0.7505(9) 0.076(3) Uani 1 1 d . U . . .
H39 H 0.5133 0.1292 0.7926 0.091 Uiso 1 1 calc R . . . .
C40 C 0.4178(13) 0.1944(6) 0.7453(12) 0.119(5) Uani 1 1 d . U . . .
H40A H 0.4725 0.2163 0.7216 0.179 Uiso 1 1 calc GR . . . .
H40B H 0.4024 0.2069 0.8112 0.179 Uiso 1 1 calc GR . . . .
H40C H 0.3589 0.1985 0.6999 0.179 Uiso 1 1 calc GR . . . .
C41 C 0.6244(12) -0.0431(6) 0.4799(11) 0.100(4) Uani 1 1 d . U . . .
H41A H 0.5772 -0.0590 0.5240 0.151 Uiso 1 1 calc GR . . . .
H41B H 0.6832 -0.0666 0.4784 0.151 Uiso 1 1 calc GR . . . .
H41C H 0.5928 -0.0400 0.4133 0.151 Uiso 1 1 calc GR . . . .
C42 C 0.6564(8) 0.0142(5) 0.5181(8) 0.073(3) Uani 1 1 d . U . . .
H42 H 0.6999 0.0101 0.5800 0.087 Uiso 1 1 calc R . . . .
C43 C 0.7187(8) 0.0390(5) 0.4366(8) 0.077(3) Uani 1 1 d . U . . .
H43A H 0.6801 0.0376 0.3731 0.116 Uiso 1 1 calc GR . . . .
H43B H 0.7802 0.0181 0.4323 0.116 Uiso 1 1 calc GR . . . .
H43C H 0.7349 0.0769 0.4531 0.116 Uiso 1 1 calc GR . . . .
C44 C 0.8238(7) 0.1391(4) 0.9359(6) 0.055(2) Uani 1 1 d . U . . .
C45 C 0.7683(9) 0.1699(5) 1.0023(7) 0.068(2) Uani 1 1 d . U . . .
C46 C 0.8199(11) 0.2112(5) 1.0580(9) 0.079(3) Uani 1 1 d . U . . .
H46 H 0.7843 0.2337 1.1003 0.095 Uiso 1 1 calc R . . . .
C47 C 0.9200(10) 0.2191(5) 1.0519(9) 0.085(3) Uani 1 1 d . U . . .
H47 H 0.9534 0.2458 1.0921 0.102 Uiso 1 1 calc R . . . .
C48 C 0.9731(9) 0.1882(5) 0.9869(8) 0.078(3) Uani 1 1 d . U . . .
H48 H 1.0420 0.1953 0.9821 0.094 Uiso 1 1 calc R . . . .
C49 C 0.9279(7) 0.1465(4) 0.9279(7) 0.055(2) Uani 1 1 d . U . . .
C50 C 1.0723(8) 0.0802(5) 0.9188(9) 0.075(3) Uani 1 1 d . U . . .
H50A H 1.1134 0.1045 0.9615 0.112 Uiso 1 1 calc GR . . . .
H50B H 1.1142 0.0616 0.8727 0.112 Uiso 1 1 calc GR . . . .
H50C H 1.0403 0.0531 0.9594 0.112 Uiso 1 1 calc GR . . . .
C51 C 0.9906(7) 0.1142(4) 0.8594(7) 0.065(2) Uani 1 1 d . U . . .
H51 H 0.9456 0.0881 0.8219 0.078 Uiso 1 1 calc R . . . .
C52 C 1.0409(9) 0.1510(5) 0.7826(8) 0.080(3) Uani 1 1 d . U . . .
H52A H 0.9929 0.1781 0.7561 0.121 Uiso 1 1 calc GR . . . .
H52B H 1.0630 0.1283 0.7287 0.121 Uiso 1 1 calc GR . . . .
H52C H 1.0984 0.1697 0.8150 0.121 Uiso 1 1 calc GR . . . .
C53 C 0.6373(12) 0.1517(9) 1.1261(11) 0.138(7) Uani 1 1 d . U . . .
H53A H 0.6850 0.1254 1.1556 0.207 Uiso 1 1 calc GR . . . .
H53B H 0.5695 0.1380 1.1316 0.207 Uiso 1 1 calc GR . . . .
H53C H 0.6449 0.1866 1.1609 0.207 Uiso 1 1 calc GR . . . .
C54 C 0.6575(10) 0.1601(6) 1.0133(9) 0.088(3) Uani 1 1 d . U . . .
H54 H 0.6366 0.1265 0.9757 0.106 Uiso 1 1 calc R . . . .
C55 C 0.5964(10) 0.2102(7) 0.9699(11) 0.110(5) Uani 1 1 d . U . . .
H55A H 0.6251 0.2440 0.9974 0.165 Uiso 1 1 calc GR . . . .
H55B H 0.5270 0.2071 0.9874 0.165 Uiso 1 1 calc GR . . . .
H55C H 0.5988 0.2106 0.8979 0.165 Uiso 1 1 calc GR . . . .
C56 C 1.0357(7) 0.0782(3) 0.3863(6) 0.0497(18) Uani 1 1 d . U . . .
C57 C 1.1245(7) 0.0508(4) 0.4243(7) 0.058(2) Uani 1 1 d . U . . .
C58 C 1.1836(10) 0.0230(5) 0.3601(10) 0.083(3) Uani 1 1 d . U . . .
H58 H 1.2425 0.0052 0.3848 0.100 Uiso 1 1 calc R . . . .
C59 C 1.1547(13) 0.0214(5) 0.2562(10) 0.100(4) Uani 1 1 d . U . . .
C60 C 1.0718(13) 0.0457(6) 0.2223(10) 0.104(4) Uani 1 1 d . U . . .
H60 H 1.0523 0.0430 0.1541 0.125 Uiso 1 1 calc R . . . .
C61 C 1.0117(9) 0.0756(4) 0.2848(8) 0.072(3) Uani 1 1 d . U . . .
C62 C 0.9202(11) 0.1028(7) 0.2385(9) 0.108(4) Uani 1 1 d . U . . .
H62A H 0.8608 0.0858 0.2633 0.161 Uiso 1 1 calc GR . . . .
H62B H 0.9191 0.0986 0.1666 0.161 Uiso 1 1 calc GR . . . .
H62C H 0.9213 0.1416 0.2553 0.161 Uiso 1 1 calc GR . . . .
C63 C 1.1549(7) 0.0518(4) 0.5345(8) 0.068(2) Uani 1 1 d . U . . .
H63A H 1.1465 0.0888 0.5601 0.102 Uiso 1 1 calc GR . . . .
H63B H 1.2247 0.0409 0.5447 0.102 Uiso 1 1 calc GR . . . .
H63C H 1.1129 0.0265 0.5692 0.102 Uiso 1 1 calc GR . . . .
C64 C 1.232(2) -0.0114(9) 0.1901(13) 0.195(12) Uani 1 1 d . U . . .
H64A H 1.3000 0.0006 0.2084 0.293 Uiso 1 1 calc GR . . . .
H64B H 1.2162 -0.0038 0.1201 0.293 Uiso 1 1 calc GR . . . .
H64C H 1.2262 -0.0506 0.2022 0.293 Uiso 1 1 calc GR . . . .
C65 C 1.1931(11) 0.3013(7) 0.6487(11) 0.122(5) Uani 1 1 d . U . . .
H65A H 1.2638 0.2927 0.6443 0.182 Uiso 1 1 calc GR . . . .
H65B H 1.1673 0.2817 0.7046 0.182 Uiso 1 1 calc GR . . . .
H65C H 1.1853 0.3406 0.6584 0.182 Uiso 1 1 calc GR . . . .
C66 C 1.1349(7) 0.2839(5) 0.5523(9) 0.079(3) Uani 1 1 d . U . . .
H66 H 1.0624 0.2895 0.5613 0.095 Uiso 1 1 calc R . . . .
C67 C 1.1529(9) 0.2211(5) 0.5373(12) 0.101(4) Uani 1 1 d . U . . .
H67A H 1.1177 0.2091 0.4758 0.151 Uiso 1 1 calc GR . . . .
H67B H 1.1281 0.2008 0.5929 0.151 Uiso 1 1 calc GR . . . .
H67C H 1.2243 0.2142 0.5337 0.151 Uiso 1 1 calc GR . . . .
B1 B 0.8923(8) 0.2006(5) 0.4928(8) 0.054(2) Uani 1 1 d . U . . .
B2 B 0.9698(7) 0.1121(4) 0.4570(7) 0.049(2) Uani 1 1 d . U . . .
B3 B 0.8689(7) 0.1200(4) 0.5983(7) 0.051(2) 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 O1 1.882(5) . ?
Ge1 N1 2.008(6) . ?
Ge1 N2 1.995(7) . ?
Ge2 O5 1.880(6) . ?
Ge2 N3 2.012(7) . ?
Ge2 N4 2.027(7) . ?
O1 B1 1.317(13) . ?
O2 B1 1.386(12) . ?
O2 B2 1.384(12) . ?
O3 B2 1.357(11) . ?
O3 B3 1.372(12) . ?
O4 B1 1.373(12) . ?
O4 B3 1.396(12) . ?
O5 B3 1.317(11) . ?
N1 C2 1.311(11) . ?
N1 C6 1.446(11) . ?
N2 C4 1.332(11) . ?
N2 C18 1.445(11) . ?
N3 C30 1.304(12) . ?
N3 C44 1.455(12) . ?
N4 C28 1.316(12) . ?
N4 C32 1.424(12) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.512(13) . ?
C2 C3 1.398(13) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.390(12) . ?
C4 C5 1.481(13) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.420(14) . ?
C6 C11 1.385(13) . ?
C7 C8 1.411(14) . ?
C7 C13 1.478(15) . ?
C8 H8 0.9300 . ?
C8 C9 1.360(16) . ?
C9 H9 0.9300 . ?
C9 C10 1.324(15) . ?
C10 H10 0.9300 . ?
C10 C11 1.398(13) . ?
C11 C16 1.503(15) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 C13 1.50(2) . ?
C13 H13 0.9800 . ?
C13 C14 1.479(17) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C16 1.534(14) . ?
C16 H16 0.9800 . ?
C16 C17 1.551(15) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.379(13) . ?
C18 C23 1.357(14) . ?
C19 C20 1.370(14) . ?
C19 C66 1.546(16) . ?
C20 H20 0.9300 . ?
C20 C21 1.361(17) . ?
C21 H21 0.9300 . ?
C21 C22 1.387(17) . ?
C22 H22 0.9300 . ?
C22 C23 1.418(13) . ?
C23 C25 1.524(15) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C25 1.507(19) . ?
C25 H25 0.9800 . ?
C25 C26 1.51(2) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 C28 1.479(14) . ?
C28 C29 1.408(13) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.414(13) . ?
C30 C31 1.514(13) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.419(14) . ?
C32 C37 1.372(14) . ?
C33 C34 1.406(15) . ?
C33 C39 1.503(16) . ?
C34 H34 0.9300 . ?
C34 C35 1.346(16) . ?
C35 H35 0.9300 . ?
C35 C36 1.376(17) . ?
C36 H36 0.9300 . ?
C36 C37 1.411(14) . ?
C37 C42 1.508(15) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C38 C39 1.538(19) . ?
C39 H39 0.9800 . ?
C39 C40 1.559(18) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C41 C42 1.520(17) . ?
C42 H42 0.9800 . ?
C42 C43 1.520(16) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C45 1.392(13) . ?
C44 C49 1.395(13) . ?
C45 C46 1.392(16) . ?
C45 C54 1.496(17) . ?
C46 H46 0.9300 . ?
C46 C47 1.341(17) . ?
C47 H47 0.9300 . ?
C47 C48 1.366(16) . ?
C48 H48 0.9300 . ?
C48 C49 1.385(14) . ?
C49 C51 1.486(13) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C50 C51 1.534(14) . ?
C51 H51 0.9800 . ?
C51 C52 1.531(15) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C53 C54 1.552(17) . ?
C54 H54 0.9800 . ?
C54 C55 1.543(18) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 C57 1.410(13) . ?
C56 C61 1.370(13) . ?
C56 B2 1.551(13) . ?
C57 C58 1.365(14) . ?
C57 C63 1.496(14) . ?
C58 H58 0.9300 . ?
C58 C59 1.412(18) . ?
C59 C60 1.30(2) . ?
C59 C64 1.593(18) . ?
C60 H60 0.9300 . ?
C60 C61 1.384(17) . ?
C61 C62 1.474(17) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C65 C66 1.513(18) . ?
C66 H66 0.9800 . ?
C66 C67 1.544(17) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 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
O1 Ge1 N1 90.8(3) . . ?
O1 Ge1 N2 92.1(3) . . ?
N2 Ge1 N1 89.9(3) . . ?
O5 Ge2 N3 92.9(3) . . ?
O5 Ge2 N4 91.5(3) . . ?
N3 Ge2 N4 91.2(3) . . ?
B1 O1 Ge1 124.8(6) . . ?
B2 O2 B1 121.7(7) . . ?
B2 O3 B3 120.9(7) . . ?
B1 O4 B3 122.0(7) . . ?
B3 O5 Ge2 123.0(6) . . ?
C2 N1 Ge1 123.5(6) . . ?
C2 N1 C6 120.1(7) . . ?
C6 N1 Ge1 115.8(5) . . ?
C4 N2 Ge1 125.4(6) . . ?
C4 N2 C18 119.9(7) . . ?
C18 N2 Ge1 114.7(5) . . ?
C30 N3 Ge2 125.8(6) . . ?
C30 N3 C44 121.9(7) . . ?
C44 N3 Ge2 112.1(6) . . ?
C28 N4 Ge2 125.8(6) . . ?
C28 N4 C32 120.9(8) . . ?
C32 N4 Ge2 113.3(6) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 120.2(8) . . ?
N1 C2 C3 124.1(8) . . ?
C3 C2 C1 115.7(8) . . ?
C2 C3 H3A 105.4 . . ?
C2 C3 H3B 105.4 . . ?
H3A C3 H3B 106.0 . . ?
C4 C3 C2 127.4(8) . . ?
C4 C3 H3A 105.4 . . ?
C4 C3 H3B 105.4 . . ?
N2 C4 C3 122.0(8) . . ?
N2 C4 C5 121.0(8) . . ?
C3 C4 C5 117.0(9) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 116.3(8) . . ?
C11 C6 N1 121.4(8) . . ?
C11 C6 C7 122.3(9) . . ?
C6 C7 C13 123.4(9) . . ?
C8 C7 C6 115.4(10) . . ?
C8 C7 C13 121.2(10) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 C7 122.3(11) . . ?
C9 C8 H8 118.8 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.7(10) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 118.2 . . ?
C9 C10 C11 123.6(10) . . ?
C11 C10 H10 118.2 . . ?
C6 C11 C10 116.4(9) . . ?
C6 C11 C16 122.6(8) . . ?
C10 C11 C16 120.9(9) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
C7 C13 C12 110.6(10) . . ?
C7 C13 H13 106.8 . . ?
C7 C13 C14 116.5(12) . . ?
C12 C13 H13 106.8 . . ?
C14 C13 C12 108.9(12) . . ?
C14 C13 H13 106.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
C11 C16 C15 113.9(9) . . ?
C11 C16 H16 108.4 . . ?
C11 C16 C17 109.3(9) . . ?
C15 C16 H16 108.4 . . ?
C15 C16 C17 108.4(10) . . ?
C17 C16 H16 108.4 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N2 120.2(9) . . ?
C23 C18 N2 117.9(8) . . ?
C23 C18 C19 121.9(9) . . ?
C18 C19 C66 123.3(8) . . ?
C20 C19 C18 119.3(11) . . ?
C20 C19 C66 117.4(10) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.6(11) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 120.6 . . ?
C20 C21 C22 118.8(10) . . ?
C22 C21 H21 120.6 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.7(11) . . ?
C23 C22 H22 119.7 . . ?
C18 C23 C22 117.8(10) . . ?
C18 C23 C25 123.2(8) . . ?
C22 C23 C25 119.0(10) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
C23 C25 H25 107.0 . . ?
C24 C25 C23 111.1(10) . . ?
C24 C25 H25 107.0 . . ?
C24 C25 C26 111.5(13) . . ?
C26 C25 C23 112.8(13) . . ?
C26 C25 H25 107.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
N4 C28 C27 120.9(8) . . ?
N4 C28 C29 124.0(9) . . ?
C29 C28 C27 115.0(9) . . ?
C28 C29 H29A 105.6 . . ?
C28 C29 H29B 105.6 . . ?
C28 C29 C30 126.9(9) . . ?
H29A C29 H29B 106.1 . . ?
C30 C29 H29A 105.6 . . ?
C30 C29 H29B 105.6 . . ?
N3 C30 C29 124.7(8) . . ?
N3 C30 C31 118.7(9) . . ?
C29 C30 C31 116.5(8) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 N4 117.1(9) . . ?
C37 C32 N4 120.5(9) . . ?
C37 C32 C33 122.2(10) . . ?
C32 C33 C39 122.0(9) . . ?
C34 C33 C32 117.1(10) . . ?
C34 C33 C39 120.8(9) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.3(11) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 121.0(11) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 H36 119.6 . . ?
C35 C36 C37 120.7(11) . . ?
C37 C36 H36 119.6 . . ?
C32 C37 C36 117.7(10) . . ?
C32 C37 C42 124.1(9) . . ?
C36 C37 C42 118.2(10) . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
C33 C39 C38 110.5(11) . . ?
C33 C39 H39 108.2 . . ?
C33 C39 C40 112.2(10) . . ?
C38 C39 H39 108.2 . . ?
C38 C39 C40 109.4(13) . . ?
C40 C39 H39 108.2 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
C37 C42 C41 112.6(10) . . ?
C37 C42 H42 108.9 . . ?
C37 C42 C43 111.8(10) . . ?
C41 C42 H42 108.9 . . ?
C43 C42 C41 105.6(10) . . ?
C43 C42 H42 108.9 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 N3 118.7(9) . . ?
C45 C44 C49 122.6(9) . . ?
C49 C44 N3 118.7(8) . . ?
C44 C45 C54 122.2(10) . . ?
C46 C45 C44 117.2(11) . . ?
C46 C45 C54 120.6(10) . . ?
C45 C46 H46 119.3 . . ?
C47 C46 C45 121.3(11) . . ?
C47 C46 H46 119.3 . . ?
C46 C47 H47 119.8 . . ?
C46 C47 C48 120.4(11) . . ?
C48 C47 H47 119.8 . . ?
C47 C48 H48 118.9 . . ?
C47 C48 C49 122.1(12) . . ?
C49 C48 H48 118.9 . . ?
C44 C49 C51 124.6(8) . . ?
C48 C49 C44 116.2(9) . . ?
C48 C49 C51 119.2(9) . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
C49 C51 C50 111.2(8) . . ?
C49 C51 H51 107.7 . . ?
C49 C51 C52 112.8(9) . . ?
C50 C51 H51 107.7 . . ?
C52 C51 C50 109.4(9) . . ?
C52 C51 H51 107.7 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
C45 C54 C53 110.0(11) . . ?
C45 C54 H54 109.1 . . ?
C45 C54 C55 109.4(11) . . ?
C53 C54 H54 109.1 . . ?
C55 C54 C53 110.3(11) . . ?
C55 C54 H54 109.1 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 B2 120.8(8) . . ?
C61 C56 C57 118.0(9) . . ?
C61 C56 B2 121.1(9) . . ?
C56 C57 C63 120.7(8) . . ?
C58 C57 C56 119.9(10) . . ?
C58 C57 C63 119.4(10) . . ?
C57 C58 H58 120.2 . . ?
C57 C58 C59 119.6(11) . . ?
C59 C58 H58 120.2 . . ?
C58 C59 C64 114.2(14) . . ?
C60 C59 C58 120.0(11) . . ?
C60 C59 C64 125.9(15) . . ?
C59 C60 H60 119.1 . . ?
C59 C60 C61 121.9(13) . . ?
C61 C60 H60 119.1 . . ?
C56 C61 C60 120.6(11) . . ?
C56 C61 C62 121.8(10) . . ?
C60 C61 C62 117.6(11) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C57 C63 H63A 109.5 . . ?
C57 C63 H63B 109.5 . . ?
C57 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C59 C64 H64A 109.5 . . ?
C59 C64 H64B 109.5 . . ?
C59 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C66 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
C66 C65 H65C 109.5 . . ?
C19 C66 H66 108.0 . . ?
C65 C66 C19 114.0(11) . . ?
C65 C66 H66 108.0 . . ?
C65 C66 C67 107.8(11) . . ?
C67 C66 C19 110.8(11) . . ?
C67 C66 H66 108.0 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O1 B1 O2 123.2(9) . . ?
O1 B1 O4 120.0(9) . . ?
O4 B1 O2 116.8(9) . . ?
O2 B2 C56 118.2(8) . . ?
O3 B2 O2 119.1(8) . . ?
O3 B2 C56 122.7(8) . . ?
O3 B3 O4 117.8(8) . . ?
O5 B3 O3 120.2(8) . . ?
O5 B3 O4 122.1(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ge1 O1 B1 O2 14.8(13) . . . . ?
Ge1 O1 B1 O4 -167.0(6) . . . . ?
Ge1 N1 C2 C1 -166.7(7) . . . . ?
Ge1 N1 C2 C3 15.9(12) . . . . ?
Ge1 N1 C6 C7 -89.0(8) . . . . ?
Ge1 N1 C6 C11 89.6(9) . . . . ?
Ge1 N2 C4 C3 -11.0(13) . . . . ?
Ge1 N2 C4 C5 170.2(8) . . . . ?
Ge1 N2 C18 C19 -92.5(9) . . . . ?
Ge1 N2 C18 C23 87.8(9) . . . . ?
Ge2 O5 B3 O3 -174.0(6) . . . . ?
Ge2 O5 B3 O4 5.7(11) . . . . ?
Ge2 N3 C30 C29 -7.2(13) . . . . ?
Ge2 N3 C30 C31 176.8(7) . . . . ?
Ge2 N3 C44 C45 90.4(9) . . . . ?
Ge2 N3 C44 C49 -89.5(8) . . . . ?
Ge2 N4 C28 C27 -179.0(7) . . . . ?
Ge2 N4 C28 C29 3.0(12) . . . . ?
Ge2 N4 C32 C33 -75.6(9) . . . . ?
Ge2 N4 C32 C37 98.5(10) . . . . ?
N1 Ge1 O1 B1 140.8(7) . . . . ?
N1 C2 C3 C4 9.2(16) . . . . ?
N1 C6 C7 C8 -176.2(8) . . . . ?
N1 C6 C7 C13 3.2(13) . . . . ?
N1 C6 C11 C10 175.4(8) . . . . ?
N1 C6 C11 C16 -3.3(13) . . . . ?
N2 Ge1 O1 B1 -129.2(7) . . . . ?
N2 C18 C19 C20 -179.8(9) . . . . ?
N2 C18 C19 C66 -0.2(15) . . . . ?
N2 C18 C23 C22 -178.6(8) . . . . ?
N2 C18 C23 C25 3.6(14) . . . . ?
N3 Ge2 O5 B3 -137.3(7) . . . . ?
N3 C44 C45 C46 -176.6(9) . . . . ?
N3 C44 C45 C54 2.6(14) . . . . ?
N3 C44 C49 C48 177.2(8) . . . . ?
N3 C44 C49 C51 -0.9(13) . . . . ?
N4 Ge2 O5 B3 131.4(7) . . . . ?
N4 C28 C29 C30 7.2(15) . . . . ?
N4 C32 C33 C34 176.6(9) . . . . ?
N4 C32 C33 C39 -7.0(14) . . . . ?
N4 C32 C37 C36 -176.8(10) . . . . ?
N4 C32 C37 C42 3.2(16) . . . . ?
C1 C2 C3 C4 -168.3(10) . . . . ?
C2 N1 C6 C7 99.3(10) . . . . ?
C2 N1 C6 C11 -82.1(11) . . . . ?
C2 C3 C4 N2 -11.9(16) . . . . ?
C2 C3 C4 C5 166.9(10) . . . . ?
C4 N2 C18 C19 87.1(11) . . . . ?
C4 N2 C18 C23 -92.7(11) . . . . ?
C6 N1 C2 C1 4.2(13) . . . . ?
C6 N1 C2 C3 -173.2(9) . . . . ?
C6 C7 C8 C9 -0.9(15) . . . . ?
C6 C7 C13 C12 -90.8(14) . . . . ?
C6 C7 C13 C14 144.2(11) . . . . ?
C6 C11 C16 C15 128.3(10) . . . . ?
C6 C11 C16 C17 -110.3(10) . . . . ?
C7 C6 C11 C10 -6.1(13) . . . . ?
C7 C6 C11 C16 175.2(9) . . . . ?
C7 C8 C9 C10 -2.2(16) . . . . ?
C8 C7 C13 C12 88.5(15) . . . . ?
C8 C7 C13 C14 -36.5(16) . . . . ?
C8 C9 C10 C11 1.3(16) . . . . ?
C9 C10 C11 C6 2.8(14) . . . . ?
C9 C10 C11 C16 -178.5(9) . . . . ?
C10 C11 C16 C15 -50.3(13) . . . . ?
C10 C11 C16 C17 71.1(11) . . . . ?
C11 C6 C7 C8 5.2(14) . . . . ?
C11 C6 C7 C13 -175.4(10) . . . . ?
C13 C7 C8 C9 179.7(10) . . . . ?
C18 N2 C4 C3 169.5(9) . . . . ?
C18 N2 C4 C5 -9.3(14) . . . . ?
C18 C19 C20 C21 -1.7(17) . . . . ?
C18 C19 C66 C65 -122.0(12) . . . . ?
C18 C19 C66 C67 116.1(11) . . . . ?
C18 C23 C25 C24 101.1(12) . . . . ?
C18 C23 C25 C26 -132.8(13) . . . . ?
C19 C18 C23 C22 1.7(15) . . . . ?
C19 C18 C23 C25 -176.2(10) . . . . ?
C19 C20 C21 C22 1.8(18) . . . . ?
C20 C19 C66 C65 57.6(14) . . . . ?
C20 C19 C66 C67 -64.3(13) . . . . ?
C20 C21 C22 C23 -0.2(18) . . . . ?
C21 C22 C23 C18 -1.5(16) . . . . ?
C21 C22 C23 C25 176.4(11) . . . . ?
C22 C23 C25 C24 -76.8(14) . . . . ?
C22 C23 C25 C26 49.4(16) . . . . ?
C23 C18 C19 C20 -0.1(15) . . . . ?
C23 C18 C19 C66 179.5(10) . . . . ?
C27 C28 C29 C30 -170.9(9) . . . . ?
C28 N4 C32 C33 103.4(11) . . . . ?
C28 N4 C32 C37 -82.4(12) . . . . ?
C28 C29 C30 N3 -5.0(15) . . . . ?
C28 C29 C30 C31 171.1(9) . . . . ?
C30 N3 C44 C45 -84.8(11) . . . . ?
C30 N3 C44 C49 95.2(10) . . . . ?
C32 N4 C28 C27 2.0(13) . . . . ?
C32 N4 C28 C29 -176.0(8) . . . . ?
C32 C33 C34 C35 -2.2(16) . . . . ?
C32 C33 C39 C38 -98.9(14) . . . . ?
C32 C33 C39 C40 138.6(11) . . . . ?
C32 C37 C42 C41 120.0(12) . . . . ?
C32 C37 C42 C43 -121.4(12) . . . . ?
C33 C32 C37 C36 -2.9(16) . . . . ?
C33 C32 C37 C42 177.1(10) . . . . ?
C33 C34 C35 C36 2.5(18) . . . . ?
C34 C33 C39 C38 77.4(15) . . . . ?
C34 C33 C39 C40 -45.1(14) . . . . ?
C34 C35 C36 C37 -2.9(19) . . . . ?
C35 C36 C37 C32 3.0(17) . . . . ?
C35 C36 C37 C42 -177.0(11) . . . . ?
C36 C37 C42 C41 -60.0(14) . . . . ?
C36 C37 C42 C43 58.6(14) . . . . ?
C37 C32 C33 C34 2.5(15) . . . . ?
C37 C32 C33 C39 179.0(10) . . . . ?
C39 C33 C34 C35 -178.7(11) . . . . ?
C44 N3 C30 C29 167.4(8) . . . . ?
C44 N3 C30 C31 -8.6(13) . . . . ?
C44 C45 C46 C47 -3.4(17) . . . . ?
C44 C45 C54 C53 128.0(13) . . . . ?
C44 C45 C54 C55 -110.8(12) . . . . ?
C44 C49 C51 C50 -117.3(10) . . . . ?
C44 C49 C51 C52 119.3(10) . . . . ?
C45 C44 C49 C48 -2.8(14) . . . . ?
C45 C44 C49 C51 179.1(9) . . . . ?
C45 C46 C47 C48 3(2) . . . . ?
C46 C45 C54 C53 -52.8(16) . . . . ?
C46 C45 C54 C55 68.4(14) . . . . ?
C46 C47 C48 C49 -2.4(19) . . . . ?
C47 C48 C49 C44 2.2(16) . . . . ?
C47 C48 C49 C51 -179.6(10) . . . . ?
C48 C49 C51 C50 64.7(12) . . . . ?
C48 C49 C51 C52 -58.7(12) . . . . ?
C49 C44 C45 C46 3.4(15) . . . . ?
C49 C44 C45 C54 -177.4(10) . . . . ?
C54 C45 C46 C47 177.4(12) . . . . ?
C56 C57 C58 C59 -0.6(16) . . . . ?
C57 C56 C61 C60 1.6(16) . . . . ?
C57 C56 C61 C62 179.8(11) . . . . ?
C57 C56 B2 O2 128.2(8) . . . . ?
C57 C56 B2 O3 -52.1(12) . . . . ?
C57 C58 C59 C60 -1(2) . . . . ?
C57 C58 C59 C64 178.7(14) . . . . ?
C58 C59 C60 C61 3(2) . . . . ?
C59 C60 C61 C56 -3(2) . . . . ?
C59 C60 C61 C62 178.6(15) . . . . ?
C61 C56 C57 C58 0.2(13) . . . . ?
C61 C56 C57 C63 -179.7(9) . . . . ?
C61 C56 B2 O2 -49.4(12) . . . . ?
C61 C56 B2 O3 130.3(10) . . . . ?
C63 C57 C58 C59 179.3(11) . . . . ?
C64 C59 C60 C61 -176.8(16) . . . . ?
C66 C19 C20 C21 178.6(11) . . . . ?
B1 O2 B2 O3 4.9(12) . . . . ?
B1 O2 B2 C56 -175.4(8) . . . . ?
B1 O4 B3 O3 11.3(12) . . . . ?
B1 O4 B3 O5 -168.5(8) . . . . ?
B2 O2 B1 O1 170.7(8) . . . . ?
B2 O2 B1 O4 -7.6(12) . . . . ?
B2 O3 B3 O4 -14.2(12) . . . . ?
B2 O3 B3 O5 165.6(8) . . . . ?
B2 C56 C57 C58 -177.5(9) . . . . ?
B2 C56 C57 C63 2.6(13) . . . . ?
B2 C56 C61 C60 179.2(11) . . . . ?
B2 C56 C61 C62 -2.6(16) . . . . ?
B3 O3 B2 O2 6.4(12) . . . . ?
B3 O3 B2 C56 -173.3(8) . . . . ?
B3 O4 B1 O1 -179.0(8) . . . . ?
B3 O4 B1 O2 -0.7(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1421601'
_audit_update_record             
;
2015-10-15 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H51 B Ge N2 O2'
_chemical_formula_weight         687.24

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'
O O 0.0106 0.0060 '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   P2(1)/c

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

_cell_length_a                   13.605(6)
_cell_length_b                   14.004(6)
_cell_length_c                   19.843(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.69(4)
_cell_angle_gamma                90.00
_cell_volume                     3780(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1456
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(2)
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29129
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         26.00
_reflns_number_total             7430
_reflns_number_gt                5894
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0677P)²+0.2424P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7430
_refine_ls_number_parameters     438
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1158
_refine_ls_wR_factor_gt          0.1104
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.293743(16) 0.501256(15) 0.172910(11) 0.02853(9) Uani 1 1 d . . .
N1 N 0.17976(13) 0.45647(12) 0.22605(8) 0.0285(4) Uani 1 1 d . . .
O2 O 0.22806(11) 0.61192(10) 0.14667(8) 0.0346(4) Uani 1 1 d . . .
N2 N 0.24107(12) 0.43193(12) 0.09144(9) 0.0286(4) Uani 1 1 d . . .
O1 O 0.36389(13) 0.71184(13) 0.16178(10) 0.0455(5) Uani 1 1 d . . .
C3 C 0.07761(16) 0.41629(17) 0.13139(11) 0.0370(5) Uani 1 1 d . . .
H3 H 0.0126 0.4098 0.1171 0.044 Uiso 1 1 calc R . .
C18 C 0.31182(15) 0.41768(15) 0.03875(10) 0.0311(5) Uani 1 1 d . . .
C35 C 0.22179(16) 0.88229(15) 0.11835(11) 0.0327(5) Uani 1 1 d . . .
C36 C 0.32360(17) 0.91667(15) 0.13342(12) 0.0362(5) Uani 1 1 d . . .
C6 C 0.19526(16) 0.45293(16) 0.29841(11) 0.0307(5) Uani 1 1 d . . .
C30 C 0.19586(16) 0.78518(15) 0.12283(11) 0.0331(5) Uani 1 1 d . . .
C31 C 0.09930(17) 0.76118(17) 0.10475(12) 0.0404(6) Uani 1 1 d . . .
H31 H 0.0801 0.6976 0.1076 0.049 Uiso 1 1 calc R . .
C2 C 0.09222(16) 0.43498(15) 0.19974(11) 0.0329(5) Uani 1 1 d . . .
C28 C 0.37983(18) 0.27629(16) 0.10658(13) 0.0408(6) Uani 1 1 d . . .
H28 H 0.3464 0.3095 0.1433 0.049 Uiso 1 1 calc R . .
C4 C 0.14845(16) 0.40615(15) 0.08200(11) 0.0331(5) Uani 1 1 d . . .
C33 C 0.05790(18) 0.92229(18) 0.07955(12) 0.0450(6) Uani 1 1 d . . .
H33 H 0.0126 0.9680 0.0653 0.054 Uiso 1 1 calc R . .
C20 C 0.38553(18) 0.4660(2) -0.06472(12) 0.0434(6) Uani 1 1 d . . .
H20 H 0.3894 0.5077 -0.1011 0.052 Uiso 1 1 calc R . .
C19 C 0.31439(17) 0.48108(17) -0.01623(12) 0.0353(5) Uani 1 1 d . . .
C25 C 0.24461(17) 0.56485(17) -0.02432(12) 0.0406(6) Uani 1 1 d . . .
H25 H 0.1956 0.5611 0.0114 0.049 Uiso 1 1 calc R . .
C23 C 0.37966(17) 0.34296(16) 0.04597(11) 0.0354(5) Uani 1 1 d . . .
C32 C 0.03118(18) 0.82792(19) 0.08287(13) 0.0445(6) Uani 1 1 d . . .
H32 H -0.0321 0.8091 0.0705 0.053 Uiso 1 1 calc R . .
C8 C 0.2025(2) 0.5280(2) 0.40673(13) 0.0460(6) Uani 1 1 d . . .
H8 H 0.1940 0.5817 0.4337 0.055 Uiso 1 1 calc R . .
C24 C 0.29848(19) 0.65958(18) -0.01736(13) 0.0461(6) Uani 1 1 d . . .
H24A H 0.3340 0.6609 0.0247 0.069 Uiso 1 1 calc R . .
H24B H 0.2518 0.7110 -0.0186 0.069 Uiso 1 1 calc R . .
H24C H 0.3437 0.6666 -0.0538 0.069 Uiso 1 1 calc R . .
B1 B 0.2667(2) 0.70045(18) 0.14493(13) 0.0330(6) Uani 1 1 d . . .
C7 C 0.18191(17) 0.53468(18) 0.33775(11) 0.0356(5) Uani 1 1 d . . .
C9 C 0.23477(19) 0.4454(2) 0.43568(13) 0.0489(7) Uani 1 1 d . . .
H9 H 0.2485 0.4430 0.4817 0.059 Uiso 1 1 calc R . .
C1 C 0.00537(18) 0.4257(2) 0.24513(13) 0.0483(6) Uani 1 1 d . . .
H1A H 0.0154 0.3729 0.2753 0.072 Uiso 1 1 calc R . .
H1B H -0.0529 0.4149 0.2184 0.072 Uiso 1 1 calc R . .
H1C H -0.0020 0.4834 0.2707 0.072 Uiso 1 1 calc R . .
C10 C 0.24700(18) 0.36471(19) 0.39605(12) 0.0442(6) Uani 1 1 d . . .
H10 H 0.2686 0.3083 0.4160 0.053 Uiso 1 1 calc R . .
C37 C 0.39311(19) 0.91833(18) 0.08335(14) 0.0484(6) Uani 1 1 d . . .
H37 H 0.3760 0.8983 0.0401 0.058 Uiso 1 1 calc R . .
C11 C 0.22757(17) 0.36661(17) 0.32710(11) 0.0372(5) Uani 1 1 d . . .
C34 C 0.15211(18) 0.94918(17) 0.09734(12) 0.0399(6) Uani 1 1 d . . .
H34 H 0.1695 1.0133 0.0953 0.048 Uiso 1 1 calc R . .
C13 C 0.2424(2) 0.27719(17) 0.28574(13) 0.0467(6) Uani 1 1 d . . .
H13 H 0.2280 0.2930 0.2385 0.056 Uiso 1 1 calc R . .
C21 C 0.45000(18) 0.39135(19) -0.06023(13) 0.0466(6) Uani 1 1 d . . .
H21 H 0.4961 0.3817 -0.0938 0.056 Uiso 1 1 calc R . .
C26 C 0.1903(2) 0.5619(2) -0.09286(14) 0.0580(7) Uani 1 1 d . . .
H26A H 0.1463 0.6154 -0.0963 0.087 Uiso 1 1 calc R . .
H26B H 0.1534 0.5036 -0.0965 0.087 Uiso 1 1 calc R . .
H26C H 0.2372 0.5649 -0.1285 0.087 Uiso 1 1 calc R . .
C41 C 0.3520(2) 0.94824(19) 0.19682(14) 0.0504(7) Uani 1 1 d . . .
H41 H 0.3064 0.9484 0.2314 0.060 Uiso 1 1 calc R . .
C5 C 0.11527(19) 0.3597(2) 0.01655(13) 0.0504(7) Uani 1 1 d . . .
H5A H 0.0858 0.4070 -0.0123 0.076 Uiso 1 1 calc R . .
H5B H 0.0680 0.3107 0.0259 0.076 Uiso 1 1 calc R . .
H5C H 0.1710 0.3321 -0.0054 0.076 Uiso 1 1 calc R . .
C16 C 0.14761(19) 0.62895(17) 0.30827(13) 0.0453(6) Uani 1 1 d . . .
H16 H 0.1305 0.6183 0.2608 0.054 Uiso 1 1 calc R . .
C22 C 0.44648(18) 0.33040(18) -0.00582(13) 0.0433(6) Uani 1 1 d . . .
H22 H 0.4901 0.2793 -0.0036 0.052 Uiso 1 1 calc R . .
C27 C 0.4834(2) 0.2516(2) 0.13164(16) 0.0634(8) Uani 1 1 d . . .
H27A H 0.4794 0.2134 0.1717 0.095 Uiso 1 1 calc R . .
H27B H 0.5187 0.3094 0.1416 0.095 Uiso 1 1 calc R . .
H27C H 0.5173 0.2166 0.0974 0.095 Uiso 1 1 calc R . .
C17 C 0.2295(2) 0.7025(2) 0.31129(15) 0.0624(8) Uani 1 1 d . . .
H17A H 0.2452 0.7167 0.3575 0.094 Uiso 1 1 calc R . .
H17B H 0.2085 0.7597 0.2887 0.094 Uiso 1 1 calc R . .
H17C H 0.2867 0.6775 0.2896 0.094 Uiso 1 1 calc R . .
C40 C 0.4468(3) 0.9796(2) 0.20995(18) 0.0638(9) Uani 1 1 d . . .
H40 H 0.4642 1.0005 0.2529 0.077 Uiso 1 1 calc R . .
C39 C 0.5143(2) 0.9800(2) 0.1601(2) 0.0653(9) Uani 1 1 d . . .
H39 H 0.5781 1.0010 0.1688 0.078 Uiso 1 1 calc R . .
C15 C 0.0556(2) 0.6663(2) 0.34375(16) 0.0672(9) Uani 1 1 d . . .
H15A H 0.0045 0.6192 0.3410 0.101 Uiso 1 1 calc R . .
H15B H 0.0338 0.7241 0.3223 0.101 Uiso 1 1 calc R . .
H15C H 0.0711 0.6790 0.3902 0.101 Uiso 1 1 calc R . .
C38 C 0.4876(2) 0.9492(2) 0.09664(18) 0.0631(8) Uani 1 1 d . . .
H38 H 0.5337 0.9493 0.0624 0.076 Uiso 1 1 calc R . .
C12 C 0.3491(2) 0.2434(2) 0.29026(17) 0.0756(10) Uani 1 1 d . . .
H12A H 0.3916 0.2929 0.2742 0.113 Uiso 1 1 calc R . .
H12B H 0.3570 0.1873 0.2631 0.113 Uiso 1 1 calc R . .
H12C H 0.3656 0.2289 0.3363 0.113 Uiso 1 1 calc R . .
C29 C 0.3223(3) 0.1868(2) 0.09130(18) 0.0790(10) Uani 1 1 d . . .
H29A H 0.2565 0.2036 0.0778 0.119 Uiso 1 1 calc R . .
H29B H 0.3203 0.1474 0.1308 0.119 Uiso 1 1 calc R . .
H29C H 0.3534 0.1525 0.0555 0.119 Uiso 1 1 calc R . .
C14 C 0.1728(3) 0.1975(2) 0.3064(2) 0.0909(12) Uani 1 1 d . . .
H14A H 0.1884 0.1775 0.3515 0.136 Uiso 1 1 calc R . .
H14B H 0.1797 0.1444 0.2762 0.136 Uiso 1 1 calc R . .
H14C H 0.1063 0.2204 0.3044 0.136 Uiso 1 1 calc R . .
H1 H 0.383(2) 0.7626(19) 0.1616(14) 0.051(9) Uiso 1 1 d . . .


_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 O2 1.8601(15) . ?
Ge1 N1 1.9873(19) . ?
Ge1 N2 2.0103(19) . ?
N1 C2 1.329(3) . ?
N1 C6 1.450(3) . ?
O2 B1 1.347(3) . ?
N2 C4 1.322(3) . ?
N2 C18 1.444(3) . ?
O1 B1 1.370(3) . ?
C3 C4 1.390(3) . ?
C3 C2 1.393(3) . ?
C18 C23 1.402(3) . ?
C18 C19 1.407(3) . ?
C35 C34 1.393(3) . ?
C35 C30 1.408(3) . ?
C35 C36 1.493(3) . ?
C36 C37 1.380(3) . ?
C36 C41 1.384(3) . ?
C6 C7 1.399(3) . ?
C6 C11 1.404(3) . ?
C30 C31 1.399(3) . ?
C30 B1 1.587(3) . ?
C31 C32 1.382(3) . ?
C2 C1 1.500(3) . ?
C28 C29 1.506(4) . ?
C28 C23 1.522(3) . ?
C28 C27 1.529(4) . ?
C4 C5 1.516(3) . ?
C33 C32 1.372(4) . ?
C33 C34 1.378(4) . ?
C20 C21 1.367(4) . ?
C20 C19 1.389(3) . ?
C19 C25 1.516(3) . ?
C25 C24 1.521(3) . ?
C25 C26 1.541(3) . ?
C23 C22 1.391(3) . ?
C8 C9 1.363(4) . ?
C8 C7 1.397(3) . ?
C7 C16 1.515(3) . ?
C9 C10 1.387(4) . ?
C10 C11 1.391(3) . ?
C37 C38 1.379(4) . ?
C11 C13 1.512(3) . ?
C13 C14 1.523(4) . ?
C13 C12 1.527(4) . ?
C21 C22 1.378(4) . ?
C41 C40 1.384(4) . ?
C16 C17 1.518(4) . ?
C16 C15 1.535(4) . ?
C40 C39 1.358(5) . ?
C39 C38 1.376(5) . ?

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
O2 Ge1 N1 92.07(7) . . ?
O2 Ge1 N2 90.68(7) . . ?
N1 Ge1 N2 90.08(8) . . ?
C2 N1 C6 120.01(18) . . ?
C2 N1 Ge1 124.36(15) . . ?
C6 N1 Ge1 115.55(14) . . ?
B1 O2 Ge1 126.01(15) . . ?
C4 N2 C18 120.15(18) . . ?
C4 N2 Ge1 125.15(15) . . ?
C18 N2 Ge1 114.51(13) . . ?
C4 C3 C2 127.8(2) . . ?
C23 C18 C19 121.9(2) . . ?
C23 C18 N2 118.24(19) . . ?
C19 C18 N2 119.8(2) . . ?
C34 C35 C30 119.9(2) . . ?
C34 C35 C36 118.0(2) . . ?
C30 C35 C36 122.1(2) . . ?
C37 C36 C41 117.6(2) . . ?
C37 C36 C35 120.2(2) . . ?
C41 C36 C35 122.2(2) . . ?
C7 C6 C11 121.4(2) . . ?
C7 C6 N1 120.4(2) . . ?
C11 C6 N1 118.16(19) . . ?
C31 C30 C35 116.8(2) . . ?
C31 C30 B1 117.2(2) . . ?
C35 C30 B1 126.0(2) . . ?
C32 C31 C30 122.8(2) . . ?
N1 C2 C3 122.8(2) . . ?
N1 C2 C1 119.5(2) . . ?
C3 C2 C1 117.6(2) . . ?
C29 C28 C23 110.8(2) . . ?
C29 C28 C27 110.6(2) . . ?
C23 C28 C27 112.8(2) . . ?
N2 C4 C3 122.7(2) . . ?
N2 C4 C5 120.8(2) . . ?
C3 C4 C5 116.5(2) . . ?
C32 C33 C34 119.8(2) . . ?
C21 C20 C19 121.5(2) . . ?
C20 C19 C18 117.7(2) . . ?
C20 C19 C25 119.0(2) . . ?
C18 C19 C25 123.3(2) . . ?
C19 C25 C24 111.4(2) . . ?
C19 C25 C26 111.5(2) . . ?
C24 C25 C26 109.2(2) . . ?
C22 C23 C18 117.0(2) . . ?
C22 C23 C28 120.7(2) . . ?
C18 C23 C28 122.2(2) . . ?
C33 C32 C31 119.3(2) . . ?
C9 C8 C7 122.0(3) . . ?
O2 B1 O1 118.5(2) . . ?
O2 B1 C30 117.4(2) . . ?
O1 B1 C30 124.2(2) . . ?
C8 C7 C6 117.8(2) . . ?
C8 C7 C16 119.6(2) . . ?
C6 C7 C16 122.6(2) . . ?
C8 C9 C10 119.5(2) . . ?
C9 C10 C11 121.3(2) . . ?
C38 C37 C36 120.9(3) . . ?
C10 C11 C6 118.0(2) . . ?
C10 C11 C13 119.5(2) . . ?
C6 C11 C13 122.4(2) . . ?
C33 C34 C35 121.4(2) . . ?
C11 C13 C14 111.9(2) . . ?
C11 C13 C12 110.9(2) . . ?
C14 C13 C12 110.5(3) . . ?
C20 C21 C22 119.8(2) . . ?
C36 C41 C40 121.4(3) . . ?
C7 C16 C17 110.7(2) . . ?
C7 C16 C15 111.7(2) . . ?
C17 C16 C15 110.7(2) . . ?
C21 C22 C23 122.0(2) . . ?
C39 C40 C41 120.1(3) . . ?
C40 C39 C38 119.5(3) . . ?
C39 C38 C37 120.6(3) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.064
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
