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

# Electronic Supplementary Material (ESI) for ChemComm.
# 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_z0716
_database_code_depnum_ccdc_archive 'CCDC 1502097'
_audit_update_record             
;
2016-09-01 deposited with the CCDC.
2016-10-19 downloaded from the CCDC.
;
_audit_creation_date             2016-08-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H46 Ge N2 O, C3 H7'
_chemical_formula_sum            'C39 H53 Ge N2 O'
_chemical_formula_weight         638.42
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.0885 0.8855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7269(6)
_cell_length_b                   11.2060(8)
_cell_length_c                   14.4819(9)
_cell_angle_alpha                86.134(5)
_cell_angle_beta                 88.938(5)
_cell_angle_gamma                81.551(6)
_cell_volume                     1717.92(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5991
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      71.9960
_cell_measurement_theta_min      4.1820
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.441
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71313
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             682
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11983
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.158
_diffrn_reflns_theta_min         3.997
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4741
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -60.00   33.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   77.0000   60.0000 93

#__ type_ start__ end____ width___ exp.time_
  2 omega   12.00   65.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -       43.2899  -99.0000  150.0000 53

#__ type_ start__ end____ width___ exp.time_
  3 omega   79.00  105.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      101.8719  -94.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega   61.00  122.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      101.8719 -125.0000   60.0000 61

#__ type_ start__ end____ width___ exp.time_
  5 omega   61.00   96.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      101.8719  -45.0000  -90.0000 35

#__ type_ start__ end____ width___ exp.time_
  6 omega   58.00   83.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      101.8719  -30.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
  7 omega   42.00  124.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      101.8719  -77.0000 -150.0000 82

#__ type_ start__ end____ width___ exp.time_
  8 omega   39.00   89.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      101.8719  -30.0000  -30.0000 50

#__ type_ start__ end____ width___ exp.time_
  9 omega   45.00  131.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      101.8719  -77.0000   60.0000 86

#__ type_ start__ end____ width___ exp.time_
 10 omega  126.00  169.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      101.8719   45.0000   30.0000 43

#__ type_ start__ end____ width___ exp.time_
 11 omega   96.00  143.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      101.8719  125.0000   30.0000 47

#__ type_ start__ end____ width___ exp.time_
 12 omega   89.00  115.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      101.8719   45.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 13 omega   83.00  169.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      101.8719   45.0000  -30.0000 86

#__ type_ start__ end____ width___ exp.time_
 14 omega   99.00  127.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      101.8719  125.0000 -120.0000 28

#__ type_ start__ end____ width___ exp.time_
 15 omega   29.00   71.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      101.8719  -30.0000   90.0000 42

#__ type_ start__ end____ width___ exp.time_
 16 omega   30.00   60.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      101.8719  -30.0000  150.0000 30

#__ type_ start__ end____ width___ exp.time_
 17 omega   29.00   83.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      101.8719  -30.0000   30.0000 54

#__ type_ start__ end____ width___ exp.time_
 18 omega -106.00  -16.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -57.0000 -150.0000 90

#__ type_ start__ end____ width___ exp.time_
 19 omega -107.00  -19.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -57.0000  -60.0000 88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0841316000
_diffrn_orient_matrix_UB_12      0.1154813000
_diffrn_orient_matrix_UB_13      0.0284272000
_diffrn_orient_matrix_UB_21      0.0950615000
_diffrn_orient_matrix_UB_22      0.0143652000
_diffrn_orient_matrix_UB_23      0.0754549000
_diffrn_orient_matrix_UB_31      0.0704891000
_diffrn_orient_matrix_UB_32      0.0765574000
_diffrn_orient_matrix_UB_33      -0.0697349000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5690
_reflns_number_total             6542
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.969
_refine_diff_density_min         -1.485
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6542
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0618
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1130P)²+2.7470P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1661
_refine_ls_wR_factor_ref         0.1970
_refine_special_details          ?
_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.a Ternary CH refined with riding coordinates:
 C3(H3), C23(H23), C32(H32), C6(H6), C35(H35), C20(H20)
2.b Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C38(H38A,H38B)
2.c Aromatic/amide H refined with riding coordinates:
 C29(H29), C27(H27), C8(H8), C12(H12), C16(H16), C28(H28), C10(H10), C17(H17),
 C9(H9), C15(H15), C11(H11)
2.d Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C34(H34A,H34B,H34C), C19(H19A,H19B,H19C), C33(H33A,H33B,
 H33C), C21(H21A,H21B,H21C), C5(H5A,H5B,H5C), C31(H31A,H31B,H31C), C24(H24A,
 H24B,H24C), C22(H22A,H22B,H22C), C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.31582(3) 0.57197(3) 0.80302(2) 0.01485(16) Uani 1 1 d . . . . .
O1 O 0.4724(2) 0.4773(2) 0.78866(16) 0.0159(5) Uani 1 1 d . . . . .
N2 N 0.2347(3) 0.4114(3) 0.7887(2) 0.0152(6) Uani 1 1 d . . . . .
N1 N 0.2930(3) 0.6115(3) 0.6730(2) 0.0151(6) Uani 1 1 d . . . . .
C2 C 0.3204(3) 0.5221(3) 0.6121(2) 0.0149(7) Uani 1 1 d . . . . .
C29 C -0.0607(4) 0.3394(4) 0.9055(3) 0.0236(8) Uani 1 1 d . . . . .
H29 H -0.1436 0.3333 0.8912 0.028 Uiso 1 1 calc R . . . .
C7 C 0.5719(3) 0.2872(3) 0.7357(2) 0.0164(7) Uani 1 1 d . . . . .
C3 C 0.3744(3) 0.3998(3) 0.6574(2) 0.0140(6) Uani 1 1 d . . . . .
H3 H 0.3963 0.3439 0.6084 0.017 Uiso 1 1 calc R . . . .
C23 C 0.0283(3) 0.7164(3) 0.6397(3) 0.0209(7) Uani 1 1 d . . . . .
H23 H 0.0597 0.6417 0.6763 0.025 Uiso 1 1 calc R . . . .
C25 C 0.1478(3) 0.3719(3) 0.8580(2) 0.0174(7) Uani 1 1 d . . . . .
C27 C 0.1000(4) 0.3305(4) 1.0186(3) 0.0233(8) Uani 1 1 d . . . . .
H27 H 0.1251 0.3189 1.0801 0.028 Uiso 1 1 calc R . . . .
C32 C -0.0265(3) 0.3752(4) 0.7353(2) 0.0224(8) Uani 1 1 d . . . . .
H32 H 0.0390 0.4007 0.6936 0.027 Uiso 1 1 calc R . . . .
C1 C 0.3099(3) 0.5359(4) 0.5195(3) 0.0205(7) Uani 1 1 d . . . . .
C18 C 0.3626(3) 0.8033(3) 0.6180(2) 0.0151(7) Uani 1 1 d . . . . .
C8 C 0.5952(3) 0.2461(4) 0.8271(3) 0.0214(7) Uani 1 1 d . . . . .
H8 H 0.5692 0.2970 0.8741 0.026 Uiso 1 1 calc R . . . .
C12 C 0.6163(3) 0.2104(3) 0.6657(3) 0.0184(7) Uani 1 1 d . . . . .
H12 H 0.6034 0.2370 0.6039 0.022 Uiso 1 1 calc R . . . .
C30 C 0.0235(3) 0.3624(3) 0.8339(2) 0.0191(7) Uani 1 1 d . . . . .
C14 C 0.1375(3) 0.7872(3) 0.6209(2) 0.0185(7) Uani 1 1 d . . . . .
C6 C 0.4989(3) 0.4106(3) 0.7106(2) 0.0149(7) Uani 1 1 d . . . . .
H6 H 0.5518 0.4545 0.6687 0.018 Uiso 1 1 calc R . . . .
C26 C 0.1886(3) 0.3525(3) 0.9500(2) 0.0182(7) Uani 1 1 d . . . . .
C13 C 0.2629(3) 0.7353(3) 0.6365(2) 0.0160(7) Uani 1 1 d . . . . .
C16 C 0.2103(4) 0.9740(4) 0.5672(3) 0.0236(8) Uani 1 1 d . . . . .
H16 H 0.1921 1.0535 0.5429 0.028 Uiso 1 1 calc R . . . .
C36 C 0.3800(4) 0.2173(4) 1.0134(3) 0.0287(9) Uani 1 1 d . . . . .
H36A H 0.3340 0.1950 1.0678 0.043 Uiso 1 1 calc GR . . . .
H36B H 0.4672 0.2145 1.0286 0.043 Uiso 1 1 calc GR . . . .
H36C H 0.3728 0.1619 0.9667 0.043 Uiso 1 1 calc GR . . . .
C34 C 0.3446(4) 0.4371(4) 1.0482(3) 0.0257(8) Uani 1 1 d . . . . .
H34A H 0.3169 0.5178 1.0227 0.038 Uiso 1 1 calc GR . . . .
H34B H 0.4322 0.4289 1.0636 0.038 Uiso 1 1 calc GR . . . .
H34C H 0.2963 0.4215 1.1030 0.038 Uiso 1 1 calc GR . . . .
C19 C 0.5345(4) 0.7756(4) 0.7364(3) 0.0279(9) Uani 1 1 d . . . . .
H19A H 0.5310 0.8612 0.7405 0.042 Uiso 1 1 calc GR . . . .
H19B H 0.6183 0.7360 0.7498 0.042 Uiso 1 1 calc GR . . . .
H19C H 0.4764 0.7458 0.7803 0.042 Uiso 1 1 calc GR . . . .
C33 C -0.0579(4) 0.2542(4) 0.7059(3) 0.0278(9) Uani 1 1 d . . . . .
H33A H 0.0169 0.1954 0.7082 0.042 Uiso 1 1 calc GR . . . .
H33B H -0.0898 0.2645 0.6439 0.042 Uiso 1 1 calc GR . . . .
H33C H -0.1205 0.2269 0.7471 0.042 Uiso 1 1 calc GR . . . .
C28 C -0.0234(4) 0.3255(4) 0.9973(3) 0.0237(8) Uani 1 1 d . . . . .
H28 H -0.0815 0.3129 1.0441 0.028 Uiso 1 1 calc R . . . .
C10 C 0.6984(4) 0.0539(3) 0.7800(3) 0.0252(8) Uani 1 1 d . . . . .
H10 H 0.7390 -0.0240 0.7948 0.030 Uiso 1 1 calc R . . . .
C21 C 0.5922(3) 0.7968(4) 0.5689(3) 0.0243(8) Uani 1 1 d . . . . .
H21A H 0.5650 0.7886 0.5072 0.036 Uiso 1 1 calc GR . . . .
H21B H 0.6743 0.7507 0.5784 0.036 Uiso 1 1 calc GR . . . .
H21C H 0.5959 0.8804 0.5774 0.036 Uiso 1 1 calc GR . . . .
C17 C 0.3340(4) 0.9228(3) 0.5841(3) 0.0200(7) Uani 1 1 d . . . . .
H17 H 0.3985 0.9690 0.5726 0.024 Uiso 1 1 calc R . . . .
C4 C 0.2862(3) 0.3448(3) 0.7252(2) 0.0158(7) Uani 1 1 d . . . . .
C39 C 0.0693(4) 0.9859(4) -0.0115(3) 0.0285(9) Uani 1 1 d . . . . .
H39A H 0.1038 0.9112 0.0226 0.034 Uiso 1 1 calc R . . . .
H39B H 0.1119 1.0497 0.0093 0.034 Uiso 1 1 calc R . . . .
C9 C 0.6567(4) 0.1300(4) 0.8497(3) 0.0244(8) Uani 1 1 d . . . . .
H9 H 0.6699 0.1032 0.9114 0.029 Uiso 1 1 calc R . . . .
C5 C 0.2725(4) 0.2156(4) 0.7169(3) 0.0227(8) Uani 1 1 d . . . . .
H5A H 0.2251 0.1879 0.7688 0.034 Uiso 1 1 calc GR . . . .
H5B H 0.3544 0.1678 0.7158 0.034 Uiso 1 1 calc GR . . . .
H5C H 0.2292 0.2078 0.6607 0.034 Uiso 1 1 calc GR . . . .
C31 C -0.1445(4) 0.4703(4) 0.7255(3) 0.0308(9) Uani 1 1 d . . . . .
H31A H -0.2128 0.4418 0.7599 0.046 Uiso 1 1 calc GR . . . .
H31B H -0.1669 0.4842 0.6613 0.046 Uiso 1 1 calc GR . . . .
H31C H -0.1278 0.5444 0.7489 0.046 Uiso 1 1 calc GR . . . .
C24 C -0.0244(4) 0.6824(4) 0.5494(3) 0.0294(9) Uani 1 1 d . . . . .
H24A H -0.0531 0.7545 0.5116 0.044 Uiso 1 1 calc GR . . . .
H24B H -0.0936 0.6384 0.5629 0.044 Uiso 1 1 calc GR . . . .
H24C H 0.0405 0.6329 0.5170 0.044 Uiso 1 1 calc GR . . . .
C35 C 0.3258(3) 0.3464(3) 0.9768(2) 0.0194(7) Uani 1 1 d . . . . .
H35 H 0.3734 0.3662 0.9209 0.023 Uiso 1 1 calc R . . . .
C15 C 0.1143(4) 0.9068(4) 0.5865(3) 0.0235(8) Uani 1 1 d . . . . .
H15 H 0.0315 0.9427 0.5763 0.028 Uiso 1 1 calc R . . . .
C22 C -0.0762(4) 0.7886(4) 0.6958(3) 0.0301(9) Uani 1 1 d . . . . .
H22A H -0.0425 0.8069 0.7533 0.045 Uiso 1 1 calc GR . . . .
H22B H -0.1433 0.7416 0.7081 0.045 Uiso 1 1 calc GR . . . .
H22C H -0.1080 0.8625 0.6612 0.045 Uiso 1 1 calc GR . . . .
C38 C 0.0976(5) 0.9730(5) -0.1138(3) 0.0385(10) Uani 1 1 d . . . . .
H38A H 0.0487 0.9146 -0.1359 0.046 Uiso 1 1 calc R . . . .
H38B H 0.0700 1.0501 -0.1472 0.046 Uiso 1 1 calc R . . . .
C20 C 0.4989(3) 0.7500(3) 0.6386(3) 0.0206(7) Uani 1 1 d . . . . .
H20 H 0.5067 0.6621 0.6354 0.025 Uiso 1 1 calc R . . . .
C11 C 0.6790(3) 0.0952(3) 0.6880(3) 0.0225(8) Uani 1 1 d . . . . .
H11 H 0.7083 0.0452 0.6411 0.027 Uiso 1 1 calc R . . . .
C37 C 0.2353(5) 0.9335(4) -0.1366(3) 0.0390(11) Uani 1 1 d . . . . .
H37A H 0.2455 0.9281 -0.2022 0.059 Uiso 1 1 calc GR . . . .
H37B H 0.2630 0.8559 -0.1057 0.059 Uiso 1 1 calc GR . . . .
H37C H 0.2846 0.9915 -0.1163 0.059 Uiso 1 1 calc GR . . . .
H1A H 0.278(4) 0.614(4) 0.488(3) 0.020(11) Uiso 1 1 d . . . . .
H1B H 0.337(5) 0.460(5) 0.481(4) 0.041(14) 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 O1 1.866(2) . ?
Ge1 N2 2.135(3) . ?
Ge1 N1 1.917(3) . ?
O1 C6 1.398(4) . ?
N2 C25 1.449(4) . ?
N2 C4 1.289(4) . ?
N1 C2 1.375(4) . ?
N1 C13 1.444(4) . ?
C2 C3 1.518(5) . ?
C2 C1 1.344(5) . ?
C29 C30 1.398(5) . ?
C29 C28 1.388(6) . ?
C7 C8 1.387(5) . ?
C7 C12 1.406(5) . ?
C7 C6 1.511(5) . ?
C3 C6 1.578(4) . ?
C3 C4 1.515(4) . ?
C23 C14 1.519(5) . ?
C23 C24 1.527(6) . ?
C23 C22 1.536(5) . ?
C25 C30 1.405(5) . ?
C25 C26 1.403(5) . ?
C27 C26 1.397(5) . ?
C27 C28 1.375(6) . ?
C32 C30 1.525(5) . ?
C32 C33 1.534(6) . ?
C32 C31 1.533(6) . ?
C18 C13 1.413(5) . ?
C18 C17 1.387(5) . ?
C18 C20 1.522(5) . ?
C8 C9 1.390(5) . ?
C12 C11 1.385(5) . ?
C14 C13 1.401(5) . ?
C14 C15 1.387(5) . ?
C26 C35 1.520(5) . ?
C16 C17 1.386(5) . ?
C16 C15 1.376(6) . ?
C36 C35 1.540(5) . ?
C34 C35 1.534(5) . ?
C19 C20 1.531(6) . ?
C10 C9 1.391(6) . ?
C10 C11 1.390(6) . ?
C21 C20 1.530(5) . ?
C4 C5 1.489(5) . ?
C39 C39 1.510(8) 2_575 ?
C39 C38 1.519(6) . ?
C38 C37 1.515(7) . ?

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 N2 86.87(11) . . ?
O1 Ge1 N1 94.33(11) . . ?
N1 Ge1 N2 89.02(12) . . ?
C6 O1 Ge1 120.6(2) . . ?
C25 N2 Ge1 120.6(2) . . ?
C4 N2 Ge1 114.4(2) . . ?
C4 N2 C25 123.8(3) . . ?
C2 N1 Ge1 119.5(2) . . ?
C2 N1 C13 118.8(3) . . ?
C13 N1 Ge1 121.3(2) . . ?
N1 C2 C3 114.1(3) . . ?
C1 C2 N1 126.3(3) . . ?
C1 C2 C3 119.5(3) . . ?
C28 C29 C30 121.5(3) . . ?
C8 C7 C12 118.4(3) . . ?
C8 C7 C6 121.5(3) . . ?
C12 C7 C6 120.0(3) . . ?
C2 C3 C6 109.8(3) . . ?
C4 C3 C2 114.7(3) . . ?
C4 C3 C6 107.8(3) . . ?
C14 C23 C24 110.9(3) . . ?
C14 C23 C22 110.9(3) . . ?
C24 C23 C22 110.4(3) . . ?
C30 C25 N2 120.2(3) . . ?
C26 C25 N2 118.1(3) . . ?
C26 C25 C30 121.5(3) . . ?
C28 C27 C26 121.5(4) . . ?
C30 C32 C33 110.9(3) . . ?
C30 C32 C31 111.5(3) . . ?
C31 C32 C33 108.9(3) . . ?
C13 C18 C20 121.5(3) . . ?
C17 C18 C13 118.7(3) . . ?
C17 C18 C20 119.8(3) . . ?
C7 C8 C9 121.1(4) . . ?
C11 C12 C7 120.5(3) . . ?
C29 C30 C25 117.7(3) . . ?
C29 C30 C32 117.4(3) . . ?
C25 C30 C32 124.8(3) . . ?
C13 C14 C23 122.1(3) . . ?
C15 C14 C23 119.8(3) . . ?
C15 C14 C13 118.1(3) . . ?
O1 C6 C7 111.5(3) . . ?
O1 C6 C3 111.2(3) . . ?
C7 C6 C3 110.9(3) . . ?
C25 C26 C35 122.7(3) . . ?
C27 C26 C25 118.1(3) . . ?
C27 C26 C35 119.0(3) . . ?
C18 C13 N1 118.5(3) . . ?
C14 C13 N1 120.7(3) . . ?
C14 C13 C18 120.8(3) . . ?
C15 C16 C17 119.8(4) . . ?
C27 C28 C29 119.5(3) . . ?
C11 C10 C9 119.5(4) . . ?
C16 C17 C18 120.7(3) . . ?
N2 C4 C3 117.4(3) . . ?
N2 C4 C5 125.2(3) . . ?
C5 C4 C3 117.4(3) . . ?
C39 C39 C38 114.1(5) 2_575 . ?
C8 C9 C10 120.0(4) . . ?
C26 C35 C36 110.5(3) . . ?
C26 C35 C34 112.6(3) . . ?
C34 C35 C36 110.2(3) . . ?
C16 C15 C14 121.9(4) . . ?
C37 C38 C39 114.5(4) . . ?
C18 C20 C19 110.8(3) . . ?
C18 C20 C21 112.8(3) . . ?
C21 C20 C19 109.4(3) . . ?
C12 C11 C10 120.4(3) . . ?

_olex2_date_sample_data_collection 2016-07-16
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
