# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_(L1)H2
_database_code_depnum_ccdc_archive 'CCDC 1921772'
loop_
_audit_author_name
_audit_author_address
'Simon Aldridge'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2019-06-09 deposited with the CCDC.	2019-07-18 downloaded from the CCDC.
;
#==============================================================================
_audit_creation_date             2015-11-30
_audit_creation_method           CRYSTALS_ver_14.43

_oxford_structure_analysis_title 074noek15
_chemical_name_systematic        ?
_chemical_melting_point          ?


_cell_length_a                   14.2417(2)
_cell_length_b                   22.3662(4)
_cell_length_c                   16.4812(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.5685(8)
_cell_angle_gamma                90
_cell_volume                     5204.06(15)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C50 H60 B2 N6 
# Dc =      0.98 Fooo =   1816.00 Mu =      0.57 M =   1533.38
# Found Formula = C54 H78 B2 N6 
# Dc =      1.06 FOOO =   1816.00 Mu =      0.62 M =   1665.75

_chemical_formula_sum            'C54 H78 B2 N6'
_chemical_formula_moiety         'C54 H78 B2 N6'
_chemical_compound_source        ?
_chemical_formula_weight         832.87


_cell_measurement_reflns_used    11375
_cell_measurement_theta_min      5
_cell_measurement_theta_max      27
_cell_measurement_temperature    150

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.120
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_max          0.280

_exptl_crystal_density_diffrn    1.063
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1816
_exptl_absorpt_coefficient_mu    0.062

# Sheldrick geometric approximatio 0.99 0.99 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.00
_exptl_absorpt_correction_T_max  0.99
# For a Kappa CCD, set Tmin to 1.0 and 
# Tmax to the ratio of max:min frame scales in scale_all.log 
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            89752
_reflns_number_total             12111
_diffrn_reflns_av_R_equivalents  0.048
# Number of reflections without Friedels Law is 21652 
# Number of reflections with Friedels Law is 12111 
# Theoretical number of reflections is about 11936 


_diffrn_reflns_theta_min         5.103
_diffrn_reflns_theta_max         27.484
_diffrn_measured_fraction_theta_max 0.989

_diffrn_reflns_theta_full        26.659
_diffrn_measured_fraction_theta_full 0.991


_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_reflns_limit_h_min              -18
_reflns_limit_h_max              18
_reflns_limit_k_min              0
_reflns_limit_k_max              28
_reflns_limit_l_min              0
_reflns_limit_l_max              21

_oxford_diffrn_Wilson_B_factor   3.04
_oxford_diffrn_Wilson_scale      7.96

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.42
_refine_diff_density_max         0.61


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         12110
_refine_ls_number_restraints     163
_refine_ls_number_parameters     1145
_oxford_refine_ls_R_factor_ref   0.0908
_refine_ls_wR_factor_ref         0.1562
_refine_ls_goodness_of_fit_ref   0.9471
_refine_ls_shift/su_max          0.0244551
_refine_ls_shift/su_mean         0.0006390


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        12111
_refine_ls_R_factor_all          0.0908
_refine_ls_wR_factor_all         0.1562

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8834
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_gt          0.1292

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration unk


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 21.8 31.7 15.5 3.82 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
N1 N 0.0557(2) 0.42557(15) 0.2300(2) 0.0347 1.0000 Uani . . . . . .
C2 C 0.0610(3) 0.47635(19) 0.2864(3) 0.0372 1.0000 Uani . . . . . .
C3 C 0.1043(3) 0.5319(2) 0.2531(3) 0.0411 1.0000 Uani . . . . . .
N4 N 0.0869(3) 0.58461(18) 0.2981(2) 0.0422 1.0000 Uani . . . . . .
B5 B -0.0033(3) 0.6153(2) 0.2936(3) 0.0338 1.0000 Uani . . . . . .
N6 N -0.0900(2) 0.60511(15) 0.2396(2) 0.0336 1.0000 Uani . . . . . .
C7 C -0.1119(3) 0.56163(19) 0.1758(3) 0.0340 1.0000 Uani . . . . . .
C8 C -0.1640(3) 0.51048(18) 0.1908(2) 0.0308 1.0000 Uani . . . . . .
C9 C -0.1770(3) 0.46639(19) 0.1305(2) 0.0352 1.0000 Uani . . . . . .
C10 C -0.1416(3) 0.4734(2) 0.0569(3) 0.0373 1.0000 Uani . . . . . .
C11 C -0.0925(4) 0.5248(2) 0.0426(3) 0.0470 1.0000 Uani . . . . . .
C12 C -0.0764(3) 0.56972(18) 0.1002(3) 0.0481 1.0000 Uani D . . . . .
C13 C -0.0378(6) 0.6322(3) 0.0779(4) 0.0609 0.436(13) Uani D . P 1 1 .
C14 C -0.0123(4) 0.6238(2) 0.0906(3) 0.0540 0.564(13) Uani D . P 1 2 .
C15 C -0.0729(6) 0.6758(3) 0.0525(7) 0.0675 0.564(13) Uani D . P 1 2 .
C16 C -0.0975(8) 0.6557(5) -0.0013(8) 0.0635 0.436(13) Uani D . P 1 1 .
C17 C 0.0662(6) 0.6257(7) 0.0630(9) 0.0674 0.436(13) Uani D . P 1 1 .
C18 C 0.0620(5) 0.6068(4) 0.0335(6) 0.0517 0.564(13) Uani D . P 1 2 .
C19 C -0.2075(3) 0.5036(2) 0.2699(3) 0.0400 1.0000 Uani . . . . . .
C20 C -0.3126(4) 0.5204(3) 0.2543(3) 0.0561 1.0000 Uani . . . . . .
C21 C -0.1987(4) 0.4398(2) 0.3051(3) 0.0538 1.0000 Uani . . . . . .
C22 C -0.1580(3) 0.6466(2) 0.2605(3) 0.0388 1.0000 Uani . . . . . .
C23 C -0.1194(3) 0.6807(2) 0.3226(3) 0.0383 1.0000 Uani . . . . . .
N24 N -0.0245(2) 0.66373(15) 0.34533(19) 0.0317 1.0000 Uani . . . . . .
C25 C 0.0370(3) 0.69451(18) 0.4072(2) 0.0298 1.0000 Uani . . . . . .
C26 C 0.0888(3) 0.74396(17) 0.3848(2) 0.0295 1.0000 Uani . . . . . .
C27 C 0.1453(3) 0.77505(19) 0.4463(3) 0.0353 1.0000 Uani . . . . . .
C28 C 0.1514(3) 0.7571(2) 0.5272(3) 0.0394 1.0000 Uani . . . . . .
C29 C 0.1026(3) 0.7076(2) 0.5475(2) 0.0401 1.0000 Uani . . . . . .
C30 C 0.0447(3) 0.6754(2) 0.4889(2) 0.0364 1.0000 Uani . . . . . .
C31 C -0.0079(4) 0.6205(2) 0.5140(3) 0.0512 1.0000 Uani . . . . . .
C32 C -0.0759(4) 0.6378(3) 0.5744(4) 0.0681 1.0000 Uani . . . . . .
C33 C 0.0607(6) 0.5723(3) 0.5510(5) 0.0899 1.0000 Uani . . . . . .
C34 C 0.0823(3) 0.7640(2) 0.2964(3) 0.0408 1.0000 Uani . . . . . .
C35 C 0.1766(4) 0.7893(2) 0.2755(3) 0.0494 1.0000 Uani . . . . . .
C36 C 0.0028(4) 0.8095(3) 0.2777(3) 0.0576 1.0000 Uani . . . . . .
B37 B 0.1060(3) 0.3710(2) 0.2381(3) 0.0291 1.0000 Uani . . . . . .
N38 N 0.0911(2) 0.32049(14) 0.18334(19) 0.0276 1.0000 Uani . . . . . .
C39 C 0.1548(3) 0.27492(18) 0.2113(2) 0.0336 1.0000 Uani . . . . . .
C40 C 0.2085(3) 0.29356(18) 0.2794(2) 0.0313 1.0000 Uani . . . . . .
N41 N 0.1827(2) 0.35221(14) 0.29852(19) 0.0271 1.0000 Uani . . . . . .
C42 C 0.2335(3) 0.38651(17) 0.3635(2) 0.0280 1.0000 Uani . . . . . .
C43 C 0.3170(3) 0.41587(19) 0.3493(2) 0.0327 1.0000 Uani . . . . . .
C44 C 0.3587(3) 0.4548(2) 0.4093(3) 0.0428 1.0000 Uani . . . . . .
C45 C 0.3208(4) 0.4630(2) 0.4817(3) 0.0505 1.0000 Uani . . . . . .
C46 C 0.2410(3) 0.4315(2) 0.4953(3) 0.0452 1.0000 Uani . . . . . .
C47 C 0.1957(3) 0.39281(19) 0.4373(2) 0.0317 1.0000 Uani . . . . . .
C48 C 0.1094(3) 0.3575(2) 0.4547(3) 0.0386 1.0000 Uani . . . . . .
C49 C 0.0369(4) 0.3952(3) 0.4925(3) 0.0547 1.0000 Uani . . . . . .
C50 C 0.1395(4) 0.3048(3) 0.5097(4) 0.0654 1.0000 Uani . . . . . .
C51 C 0.3604(3) 0.4051(2) 0.2710(3) 0.0388 1.0000 Uani . . . . . .
C52 C 0.3168(4) 0.4454(3) 0.2025(3) 0.0503 1.0000 Uani . . . . . .
C53 C 0.4686(4) 0.4110(3) 0.2829(3) 0.0555 1.0000 Uani . . . . . .
C54 C 0.0226(3) 0.31438(18) 0.1118(2) 0.0285 1.0000 Uani . . . . . .
C55 C -0.0632(3) 0.28472(19) 0.1187(2) 0.0319 1.0000 Uani . . . . . .
C56 C -0.1304(3) 0.2816(2) 0.0501(3) 0.0383 1.0000 Uani . . . . . .
C57 C -0.1149(3) 0.3064(2) -0.0237(2) 0.0389 1.0000 Uani . . . . . .
C58 C -0.0292(3) 0.3346(2) -0.0297(2) 0.0385 1.0000 Uani . . . . . .
C59 C 0.0410(3) 0.33861(19) 0.0375(2) 0.0338 1.0000 Uani . . . . . .
C60 C 0.1353(3) 0.3678(2) 0.0280(3) 0.0385 1.0000 Uani . . . . . .
C61 C 0.1242(4) 0.4328(2) 0.0027(4) 0.0632 1.0000 Uani . . . . . .
C62 C 0.1876(4) 0.3329(3) -0.0322(4) 0.0644 1.0000 Uani . . . . . .
C63 C -0.0822(3) 0.2562(2) 0.1984(3) 0.0385 1.0000 Uani . . . . . .
C64 C -0.1709(4) 0.2827(2) 0.2271(3) 0.0545 1.0000 Uani . . . . . .
C65 C -0.0916(4) 0.1881(2) 0.1889(3) 0.0518 1.0000 Uani . . . . . .
N66 N 0.3986(3) 0.85202(16) 0.2168(3) 0.0434 1.0000 Uani . . . . . .
C67 C 0.3878(3) 0.9139(2) 0.1931(3) 0.0408 1.0000 Uani . . . . . .
C68 C 0.4247(3) 0.9586(2) 0.2601(3) 0.0435 1.0000 Uani . . . . . .
N69 N 0.4334(3) 1.01804(17) 0.2279(2) 0.0441 1.0000 Uani . . . . . .
B70 B 0.3809(3) 1.0705(2) 0.2368(3) 0.0291 1.0000 Uani . . . . . .
N71 N 0.3046(2) 1.08226(15) 0.2839(2) 0.0321 1.0000 Uani . . . . . .
C72 C 0.2630(3) 1.04516(18) 0.3403(2) 0.0311 1.0000 Uani . . . . . .
C73 C 0.1877(3) 1.00746(18) 0.3108(2) 0.0327 1.0000 Uani . . . . . .
C74 C 0.1505(3) 0.9701(2) 0.3662(3) 0.0395 1.0000 Uani . . . . . .
C75 C 0.1865(3) 0.9705(2) 0.4474(3) 0.0470 1.0000 Uani . . . . . .
C76 C 0.2596(3) 1.0088(2) 0.4760(3) 0.0457 1.0000 Uani . . . . . .
C77 C 0.2989(3) 1.0473(2) 0.4237(3) 0.0376 1.0000 Uani . . . . . .
C78 C 0.3797(3) 1.0887(2) 0.4558(3) 0.0408 1.0000 Uani . . . . . .
C79 C 0.4744(4) 1.0564(3) 0.4594(5) 0.0808 1.0000 Uani . . . . . .
C80 C 0.3681(6) 1.1177(4) 0.5362(5) 0.0942 1.0000 Uani . . . . . .
C81 C 0.1441(3) 1.0098(2) 0.2217(3) 0.0422 1.0000 Uani . . . . . .
C82 C 0.1085(4) 0.9503(2) 0.1861(3) 0.0486 1.0000 Uani . . . . . .
C83 C 0.0653(6) 1.0557(3) 0.2112(4) 0.0886 1.0000 Uani . . . . . .
C84 C 0.2788(3) 1.14296(18) 0.2715(3) 0.0415 1.0000 Uani . . . . . .
C85 C 0.3333(3) 1.16821(18) 0.2205(3) 0.0388 1.0000 Uani . . . . . .
N86 N 0.3966(2) 1.12605(15) 0.1974(2) 0.0306 1.0000 Uani . . . . . .
C87 C 0.4751(3) 1.13893(18) 0.1543(2) 0.0305 1.0000 Uani . . . . . .
C88 C 0.5603(3) 1.1578(2) 0.1985(3) 0.0355 1.0000 Uani . . . . . .
C89 C 0.6387(3) 1.1647(2) 0.1566(3) 0.0458 1.0000 Uani . . . . . .
C90 C 0.6321(3) 1.1545(2) 0.0738(3) 0.0448 1.0000 Uani . . . . . .
C91 C 0.5460(3) 1.1375(2) 0.0302(3) 0.0413 1.0000 Uani . . . . . .
C92 C 0.4661(3) 1.1296(2) 0.0698(2) 0.0354 1.0000 Uani . . . . . .
C93 C 0.3730(3) 1.1108(2) 0.0201(3) 0.0458 1.0000 Uani . . . . . .
C94 C 0.3457(4) 1.1525(3) -0.0522(3) 0.0690 1.0000 Uani . . . . . .
C95 C 0.3774(4) 1.0464(3) -0.0096(4) 0.0714 1.0000 Uani . . . . . .
C96 C 0.5672(3) 1.1750(2) 0.2885(3) 0.0456 1.0000 Uani . . . . . .
C97 C 0.6587(4) 1.1534(3) 0.3389(3) 0.0573 1.0000 Uani . . . . . .
C98 C 0.5587(5) 1.2422(3) 0.2961(3) 0.0676 1.0000 Uani . . . . . .
B99 B 0.4877(3) 0.8195(2) 0.2234(3) 0.0334 1.0000 Uani . . . . . .
N100 N 0.5078(2) 0.76454(15) 0.2685(2) 0.0336 1.0000 Uani . . . . . .
C101 C 0.4498(3) 0.73423(18) 0.3193(2) 0.0315 1.0000 Uani . . . . . .
C102 C 0.4008(3) 0.68233(18) 0.2898(2) 0.0332 1.0000 Uani . . . . . .
C103 C 0.3449(3) 0.65327(19) 0.3414(3) 0.0372 1.0000 Uani . . . . . .
C104 C 0.3355(3) 0.6757(2) 0.4179(3) 0.0407 1.0000 Uani . . . . . .
C105 C 0.3825(3) 0.7272(2) 0.4451(3) 0.0402 1.0000 Uani . . . . . .
C106 C 0.4409(3) 0.7571(2) 0.3974(3) 0.0376 1.0000 Uani . . . . . .
C107 C 0.4943(4) 0.8129(2) 0.4311(3) 0.0488 1.0000 Uani . . . . . .
C108 C 0.5782(4) 0.7948(3) 0.4935(4) 0.0706 1.0000 Uani . . . . . .
C109 C 0.4314(4) 0.8576(3) 0.4667(4) 0.0661 1.0000 Uani . . . . . .
C110 C 0.4064(3) 0.6577(2) 0.2058(3) 0.0407 1.0000 Uani . . . . . .
C111 C 0.4610(6) 0.5976(3) 0.2141(4) 0.0812 1.0000 Uani . . . . . .
C112 C 0.3110(5) 0.6479(4) 0.1577(4) 0.0878 1.0000 Uani . . . . . .
C113 C 0.5992(3) 0.7461(2) 0.2573(3) 0.0386 1.0000 Uani . . . . . .
C114 C 0.6363(3) 0.7852(2) 0.2080(3) 0.0389 1.0000 Uani . . . . . .
N115 N 0.5713(2) 0.83146(16) 0.1856(2) 0.0344 1.0000 Uani . . . . . .
C116 C 0.5889(3) 0.87856(18) 0.1308(2) 0.0326 1.0000 Uani . . . . . .
C117 C 0.5490(3) 0.8750(2) 0.0482(2) 0.0348 1.0000 Uani . . . . . .
C118 C 0.5597(3) 0.9231(2) -0.0026(3) 0.0394 1.0000 Uani . . . . . .
C119 C 0.6105(3) 0.9733(2) 0.0261(3) 0.0424 1.0000 Uani . . . . . .
C120 C 0.6532(3) 0.9750(2) 0.1069(3) 0.0407 1.0000 Uani . . . . . .
C121 C 0.6433(3) 0.92812(19) 0.1606(2) 0.0337 1.0000 Uani . . . . . .
C122 C 0.6943(3) 0.9309(2) 0.2473(3) 0.0390 1.0000 Uani . . . . . .
C123 C 0.6902(4) 0.9929(2) 0.2851(3) 0.0485 1.0000 Uani . . . . . .
C124 C 0.7976(4) 0.9121(3) 0.2483(3) 0.0602 1.0000 Uani . . . . . .
C125 C 0.4959(4) 0.8198(2) 0.0128(3) 0.0487 1.0000 Uani . . . . . .
C126 C 0.5361(4) 0.7975(3) -0.0632(3) 0.0603 1.0000 Uani . . . . . .
C127 C 0.3902(4) 0.8313(4) -0.0068(5) 0.0924 1.0000 Uani . . . . . .
H21 H -0.0045 0.4861 0.2978 0.0472 1.0000 Uiso . . . . . .
H22 H 0.0992 0.4642 0.3381 0.0468 1.0000 Uiso . . . . . .
H91 H -0.2104 0.4307 0.1411 0.0428 1.0000 Uiso . . . . . .
H101 H -0.1505 0.4427 0.0172 0.0454 1.0000 Uiso . . . . . .
H111 H -0.0689 0.5296 -0.0083 0.0582 1.0000 Uiso . . . . . .
H131 H -0.0393 0.6613 0.1212 0.0751 0.436(13) Uiso . . P 1 1 .
H141 H 0.0227 0.6359 0.1445 0.0620 0.564(13) Uiso . . P 1 2 .
H152 H -0.0418 0.7144 0.0671 0.0911 0.564(13) Uiso . . P 1 2 .
H151 H -0.1338 0.6764 0.0705 0.0910 0.564(13) Uiso . . P 1 2 .
H153 H -0.0801 0.6737 -0.0071 0.0908 0.564(13) Uiso . . P 1 2 .
H163 H -0.0762 0.6955 -0.0158 0.0980 0.436(13) Uiso . . P 1 1 .
H161 H -0.1643 0.6580 0.0046 0.0981 0.436(13) Uiso . . P 1 1 .
H162 H -0.0911 0.6296 -0.0490 0.0981 0.436(13) Uiso . . P 1 1 .
H171 H 0.1017 0.6620 0.0629 0.1031 0.436(13) Uiso . . P 1 1 .
H173 H 0.1014 0.5966 0.0989 0.1032 0.436(13) Uiso . . P 1 1 .
H172 H 0.0691 0.6076 0.0047 0.1032 0.436(13) Uiso . . P 1 1 .
H181 H 0.1074 0.6394 0.0272 0.0709 0.564(13) Uiso . . P 1 2 .
H183 H 0.0314 0.5968 -0.0211 0.0710 0.564(13) Uiso . . P 1 2 .
H182 H 0.0999 0.5717 0.0534 0.0709 0.564(13) Uiso . . P 1 2 .
H191 H -0.1761 0.5325 0.3104 0.0505 1.0000 Uiso . . . . . .
H203 H -0.3412 0.5180 0.3041 0.0872 1.0000 Uiso . . . . . .
H201 H -0.3200 0.5599 0.2332 0.0867 1.0000 Uiso . . . . . .
H202 H -0.3458 0.4924 0.2144 0.0870 1.0000 Uiso . . . . . .
H211 H -0.2192 0.4389 0.3593 0.0852 1.0000 Uiso . . . . . .
H213 H -0.1318 0.4262 0.3105 0.0852 1.0000 Uiso . . . . . .
H212 H -0.2368 0.4129 0.2695 0.0848 1.0000 Uiso . . . . . .
H221 H -0.2214 0.6488 0.2350 0.0474 1.0000 Uiso . . . . . .
H231 H -0.1505 0.7117 0.3481 0.0483 1.0000 Uiso . . . . . .
H271 H 0.1802 0.8086 0.4319 0.0424 1.0000 Uiso . . . . . .
H281 H 0.1900 0.7785 0.5677 0.0490 1.0000 Uiso . . . . . .
H291 H 0.1094 0.6951 0.6019 0.0493 1.0000 Uiso . . . . . .
H311 H -0.0451 0.6034 0.4645 0.0645 1.0000 Uiso . . . . . .
H322 H -0.1130 0.6039 0.5871 0.1050 1.0000 Uiso . . . . . .
H321 H -0.0421 0.6545 0.6238 0.1050 1.0000 Uiso . . . . . .
H323 H -0.1211 0.6691 0.5490 0.1052 1.0000 Uiso . . . . . .
H333 H 0.0274 0.5355 0.5568 0.1428 1.0000 Uiso . . . . . .
H331 H 0.0903 0.5857 0.6051 0.1433 1.0000 Uiso . . . . . .
H332 H 0.1097 0.5660 0.5170 0.1429 1.0000 Uiso . . . . . .
H341 H 0.0671 0.7281 0.2613 0.0493 1.0000 Uiso . . . . . .
H351 H 0.1733 0.8001 0.2194 0.0748 1.0000 Uiso . . . . . .
H353 H 0.1922 0.8267 0.3085 0.0749 1.0000 Uiso . . . . . .
H352 H 0.2293 0.7612 0.2895 0.0752 1.0000 Uiso . . . . . .
H361 H -0.0063 0.8195 0.2204 0.0840 1.0000 Uiso . . . . . .
H363 H 0.0179 0.8451 0.3095 0.0840 1.0000 Uiso . . . . . .
H362 H -0.0570 0.7933 0.2924 0.0840 1.0000 Uiso . . . . . .
H391 H 0.1586 0.2376 0.1857 0.0403 1.0000 Uiso . . . . . .
H401 H 0.2568 0.2708 0.3109 0.0369 1.0000 Uiso . . . . . .
H441 H 0.4142 0.4758 0.4009 0.0535 1.0000 Uiso . . . . . .
H451 H 0.3498 0.4908 0.5208 0.0623 1.0000 Uiso . . . . . .
H461 H 0.2158 0.4369 0.5453 0.0541 1.0000 Uiso . . . . . .
H481 H 0.0784 0.3414 0.4024 0.0491 1.0000 Uiso . . . . . .
H493 H -0.0187 0.3722 0.4993 0.0810 1.0000 Uiso . . . . . .
H491 H 0.0654 0.4089 0.5473 0.0812 1.0000 Uiso . . . . . .
H492 H 0.0194 0.4300 0.4592 0.0809 1.0000 Uiso . . . . . .
H501 H 0.0862 0.2793 0.5152 0.0999 1.0000 Uiso . . . . . .
H503 H 0.1659 0.3201 0.5634 0.1001 1.0000 Uiso . . . . . .
H502 H 0.1879 0.2833 0.4868 0.1001 1.0000 Uiso . . . . . .
H511 H 0.3447 0.3636 0.2532 0.0482 1.0000 Uiso . . . . . .
H522 H 0.3420 0.4353 0.1519 0.0770 1.0000 Uiso . . . . . .
H521 H 0.3328 0.4857 0.2176 0.0774 1.0000 Uiso . . . . . .
H523 H 0.2474 0.4405 0.1940 0.0768 1.0000 Uiso . . . . . .
H533 H 0.4957 0.3983 0.2348 0.0870 1.0000 Uiso . . . . . .
H531 H 0.4862 0.4521 0.2943 0.0872 1.0000 Uiso . . . . . .
H532 H 0.4962 0.3867 0.3293 0.0870 1.0000 Uiso . . . . . .
H561 H -0.1879 0.2617 0.0535 0.0475 1.0000 Uiso . . . . . .
H571 H -0.1630 0.3051 -0.0699 0.0470 1.0000 Uiso . . . . . .
H581 H -0.0189 0.3507 -0.0817 0.0481 1.0000 Uiso . . . . . .
H601 H 0.1755 0.3676 0.0816 0.0481 1.0000 Uiso . . . . . .
H612 H 0.1860 0.4507 0.0034 0.1000 1.0000 Uiso . . . . . .
H611 H 0.0889 0.4538 0.0396 0.1003 1.0000 Uiso . . . . . .
H613 H 0.0896 0.4345 -0.0521 0.0999 1.0000 Uiso . . . . . .
H623 H 0.2482 0.3506 -0.0350 0.1020 1.0000 Uiso . . . . . .
H621 H 0.1508 0.3325 -0.0853 0.1018 1.0000 Uiso . . . . . .
H622 H 0.1964 0.2918 -0.0129 0.1021 1.0000 Uiso . . . . . .
H631 H -0.0263 0.2648 0.2418 0.0490 1.0000 Uiso . . . . . .
H642 H -0.1843 0.2639 0.2772 0.0841 1.0000 Uiso . . . . . .
H643 H -0.1626 0.3256 0.2355 0.0842 1.0000 Uiso . . . . . .
H641 H -0.2256 0.2764 0.1845 0.0841 1.0000 Uiso . . . . . .
H653 H -0.1061 0.1705 0.2388 0.0810 1.0000 Uiso . . . . . .
H652 H -0.1419 0.1782 0.1444 0.0813 1.0000 Uiso . . . . . .
H651 H -0.0326 0.1707 0.1751 0.0812 1.0000 Uiso . . . . . .
H671 H 0.4213 0.9210 0.1452 0.0524 1.0000 Uiso . . . . . .
H672 H 0.3194 0.9222 0.1760 0.0525 1.0000 Uiso . . . . . .
H681 H 0.4868 0.9447 0.2874 0.0541 1.0000 Uiso . . . . . .
H682 H 0.3815 0.9604 0.3021 0.0542 1.0000 Uiso . . . . . .
H741 H 0.0997 0.9443 0.3467 0.0473 1.0000 Uiso . . . . . .
H751 H 0.1619 0.9437 0.4839 0.0562 1.0000 Uiso . . . . . .
H761 H 0.2840 1.0089 0.5321 0.0561 1.0000 Uiso . . . . . .
H781 H 0.3811 1.1211 0.4161 0.0491 1.0000 Uiso . . . . . .
H791 H 0.5270 1.0825 0.4755 0.1167 1.0000 Uiso . . . . . .
H792 H 0.4803 1.0392 0.4052 0.1173 1.0000 Uiso . . . . . .
H793 H 0.4755 1.0235 0.4989 0.1170 1.0000 Uiso . . . . . .
H802 H 0.4152 1.1479 0.5493 0.1460 1.0000 Uiso . . . . . .
H803 H 0.3041 1.1378 0.5302 0.1461 1.0000 Uiso . . . . . .
H801 H 0.3690 1.0885 0.5780 0.1461 1.0000 Uiso . . . . . .
H811 H 0.1939 1.0245 0.1891 0.0523 1.0000 Uiso . . . . . .
H823 H 0.0899 0.9542 0.1268 0.0779 1.0000 Uiso . . . . . .
H821 H 0.0523 0.9392 0.2105 0.0781 1.0000 Uiso . . . . . .
H822 H 0.1558 0.9202 0.1976 0.0779 1.0000 Uiso . . . . . .
H831 H 0.0313 1.0545 0.1561 0.1538 1.0000 Uiso . . . . . .
H832 H 0.0844 1.0942 0.2266 0.1538 1.0000 Uiso . . . . . .
H833 H 0.0154 1.0428 0.2479 0.1544 1.0000 Uiso . . . . . .
H841 H 0.2299 1.1620 0.2957 0.0503 1.0000 Uiso . . . . . .
H851 H 0.3304 1.2085 0.2021 0.0463 1.0000 Uiso . . . . . .
H891 H 0.6974 1.1758 0.1861 0.0553 1.0000 Uiso . . . . . .
H901 H 0.6863 1.1590 0.0456 0.0554 1.0000 Uiso . . . . . .
H911 H 0.5414 1.1317 -0.0267 0.0483 1.0000 Uiso . . . . . .
H931 H 0.3238 1.1141 0.0570 0.0571 1.0000 Uiso . . . . . .
H942 H 0.2829 1.1421 -0.0788 0.1078 1.0000 Uiso . . . . . .
H941 H 0.3446 1.1941 -0.0331 0.1083 1.0000 Uiso . . . . . .
H943 H 0.3907 1.1486 -0.0906 0.1081 1.0000 Uiso . . . . . .
H953 H 0.3147 1.0335 -0.0339 0.1110 1.0000 Uiso . . . . . .
H951 H 0.4210 1.0436 -0.0497 0.1111 1.0000 Uiso . . . . . .
H952 H 0.3990 1.0207 0.0370 0.1110 1.0000 Uiso . . . . . .
H961 H 0.5135 1.1565 0.3115 0.0572 1.0000 Uiso . . . . . .
H971 H 0.6589 1.1630 0.3952 0.0869 1.0000 Uiso . . . . . .
H972 H 0.7129 1.1727 0.3184 0.0874 1.0000 Uiso . . . . . .
H973 H 0.6657 1.1099 0.3330 0.0870 1.0000 Uiso . . . . . .
H983 H 0.5621 1.2544 0.3520 0.1099 1.0000 Uiso . . . . . .
H982 H 0.6095 1.2625 0.2715 0.1103 1.0000 Uiso . . . . . .
H981 H 0.4989 1.2569 0.2672 0.1102 1.0000 Uiso . . . . . .
H1031 H 0.3139 0.6177 0.3236 0.0452 1.0000 Uiso . . . . . .
H1041 H 0.2986 0.6556 0.4524 0.0495 1.0000 Uiso . . . . . .
H1051 H 0.3759 0.7424 0.4969 0.0501 1.0000 Uiso . . . . . .
H1071 H 0.5193 0.8323 0.3839 0.0610 1.0000 Uiso . . . . . .
H1081 H 0.6166 0.8289 0.5128 0.1120 1.0000 Uiso . . . . . .
H1082 H 0.5578 0.7744 0.5388 0.1118 1.0000 Uiso . . . . . .
H1083 H 0.6187 0.7669 0.4668 0.1121 1.0000 Uiso . . . . . .
H1092 H 0.4646 0.8953 0.4793 0.1021 1.0000 Uiso . . . . . .
H1093 H 0.3749 0.8655 0.4281 0.1019 1.0000 Uiso . . . . . .
H1091 H 0.4112 0.8421 0.5172 0.1018 1.0000 Uiso . . . . . .
H1101 H 0.4396 0.6858 0.1751 0.0492 1.0000 Uiso . . . . . .
H1113 H 0.4671 0.5805 0.1595 0.1243 1.0000 Uiso . . . . . .
H1111 H 0.5272 0.6043 0.2413 0.1245 1.0000 Uiso . . . . . .
H1112 H 0.4307 0.5692 0.2451 0.1238 1.0000 Uiso . . . . . .
H1121 H 0.3174 0.6246 0.1080 0.1229 1.0000 Uiso . . . . . .
H1122 H 0.2827 0.6866 0.1431 0.1228 1.0000 Uiso . . . . . .
H1123 H 0.2688 0.6245 0.1915 0.1232 1.0000 Uiso . . . . . .
H1131 H 0.6301 0.7111 0.2823 0.0485 1.0000 Uiso . . . . . .
H1141 H 0.6968 0.7824 0.1887 0.0481 1.0000 Uiso . . . . . .
H1181 H 0.5313 0.9210 -0.0578 0.0474 1.0000 Uiso . . . . . .
H1191 H 0.6151 1.0076 -0.0090 0.0533 1.0000 Uiso . . . . . .
H1201 H 0.6901 1.0093 0.1274 0.0501 1.0000 Uiso . . . . . .
H1221 H 0.6638 0.9025 0.2819 0.0483 1.0000 Uiso . . . . . .
H1232 H 0.7202 0.9937 0.3406 0.0750 1.0000 Uiso . . . . . .
H1231 H 0.7215 1.0220 0.2541 0.0750 1.0000 Uiso . . . . . .
H1233 H 0.6241 1.0055 0.2844 0.0753 1.0000 Uiso . . . . . .
H1243 H 0.8322 0.9169 0.3020 0.0928 1.0000 Uiso . . . . . .
H1241 H 0.8284 0.9363 0.2090 0.0932 1.0000 Uiso . . . . . .
H1242 H 0.7994 0.8712 0.2323 0.0931 1.0000 Uiso . . . . . .
H1251 H 0.5069 0.7872 0.0548 0.0614 1.0000 Uiso . . . . . .
H1261 H 0.5040 0.7627 -0.0845 0.0939 1.0000 Uiso . . . . . .
H1263 H 0.5289 0.8286 -0.1055 0.0943 1.0000 Uiso . . . . . .
H1262 H 0.6031 0.7890 -0.0498 0.0941 1.0000 Uiso . . . . . .
H1272 H 0.3570 0.7935 -0.0226 0.1440 1.0000 Uiso . . . . . .
H1271 H 0.3783 0.8593 -0.0492 0.1438 1.0000 Uiso . . . . . .
H1273 H 0.3652 0.8455 0.0428 0.1440 1.0000 Uiso . . . . . .
H661 H 0.3609 0.8405 0.2504 0.0532 1.0000 Uiso . . . . . .
H11 H 0.0111 0.4279 0.1890 0.0423 1.0000 Uiso . . . . . .
H691 H 0.4777 1.0219 0.1951 0.0540 1.0000 Uiso . . . . . .
H41 H 0.1349 0.5996 0.3312 0.0507 1.0000 Uiso . . . . . .
H31 H 0.1705 0.5263 0.2554 0.0496 1.0000 Uiso . . . . . .
H32 H 0.0772 0.5372 0.1974 0.0496 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.3607(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 . C2 . 1.464(5) yes
N1 . B37 . 1.414(5) yes
N1 . H11 . 0.866 no
C2 . C3 . 1.522(6) yes
C2 . H21 . 0.999 no
C2 . H22 . 0.986 no
C3 . N4 . 1.432(5) yes
C3 . H31 . 0.946 no
C3 . H32 . 0.956 no
N4 . B5 . 1.450(6) yes
N4 . H41 . 0.881 no
B5 . N6 . 1.443(6) yes
B5 . N24 . 1.436(6) yes
N6 . C7 . 1.435(5) yes
N6 . C22 . 1.416(5) yes
C7 . C8 . 1.403(6) yes
C7 . C12 . 1.417(6) yes
C8 . C9 . 1.395(6) yes
C8 . C19 . 1.524(6) yes
C9 . C10 . 1.382(6) yes
C9 . H91 . 0.957 no
C10 . C11 . 1.382(7) yes
C10 . H101 . 0.946 no
C11 . C12 . 1.381(6) yes
C11 . H111 . 0.950 no
C12 . C13 . 1.562(5) yes
C12 . C14 . 1.536(5) yes
C13 . C16 . 1.552(5) yes
C13 . C17 . 1.540(5) yes
C13 . H131 . 0.969 no
C14 . C15 . 1.532(5) yes
C14 . C18 . 1.553(5) yes
C14 . H141 . 0.997 no
C15 . H152 . 0.986 no
C15 . H151 . 0.953 no
C15 . H153 . 0.974 no
C16 . H163 . 0.979 no
C16 . H161 . 0.970 no
C16 . H162 . 0.993 no
C17 . H171 . 0.956 no
C17 . H173 . 0.973 no
C17 . H172 . 1.050 no
C18 . H181 . 0.989 no
C18 . H183 . 0.973 no
C18 . H182 . 0.983 no
C19 . C20 . 1.532(7) yes
C19 . C21 . 1.538(7) yes
C19 . H191 . 0.992 no
C20 . H203 . 0.965 no
C20 . H201 . 0.949 no
C20 . H202 . 0.983 no
C21 . H211 . 0.976 no
C21 . H213 . 0.993 no
C21 . H212 . 0.957 no
C22 . C23 . 1.336(6) yes
C22 . H221 . 0.946 no
C23 . N24 . 1.407(5) yes
C23 . H231 . 0.951 no
N24 . C25 . 1.430(5) yes
C25 . C26 . 1.406(5) yes
C25 . C30 . 1.403(6) yes
C26 . C27 . 1.394(6) yes
C26 . C34 . 1.516(5) yes
C27 . C28 . 1.383(6) yes
C27 . H271 . 0.948 no
C28 . C29 . 1.372(6) yes
C28 . H281 . 0.938 no
C29 . C30 . 1.387(6) yes
C29 . H291 . 0.933 no
C30 . C31 . 1.522(6) yes
C31 . C32 . 1.527(8) yes
C31 . C33 . 1.527(9) yes
C31 . H311 . 0.990 no
C32 . H322 . 0.963 no
C32 . H321 . 0.966 no
C32 . H323 . 1.004 no
C33 . H333 . 0.961 no
C33 . H331 . 0.981 no
C33 . H332 . 0.961 no
C34 . C35 . 1.537(7) yes
C34 . C36 . 1.524(7) yes
C34 . H341 . 0.997 no
C35 . H351 . 0.952 no
C35 . H353 . 1.008 no
C35 . H352 . 0.983 no
C36 . H361 . 0.962 no
C36 . H363 . 0.962 no
C36 . H362 . 0.985 no
B37 . N38 . 1.444(5) yes
B37 . N41 . 1.440(5) yes
N38 . C39 . 1.401(5) yes
N38 . C54 . 1.434(5) yes
C39 . C40 . 1.339(5) yes
C39 . H391 . 0.941 no
C40 . N41 . 1.409(5) yes
C40 . H401 . 0.952 no
N41 . C42 . 1.434(5) yes
C42 . C43 . 1.404(5) yes
C42 . C47 . 1.400(5) yes
C43 . C44 . 1.390(6) yes
C43 . C51 . 1.522(6) yes
C44 . C45 . 1.385(6) yes
C44 . H441 . 0.945 no
C45 . C46 . 1.380(6) yes
C45 . H451 . 0.950 no
C46 . C47 . 1.384(6) yes
C46 . H461 . 0.950 no
C47 . C48 . 1.521(5) yes
C48 . C49 . 1.527(7) yes
C48 . C50 . 1.514(7) yes
C48 . H481 . 0.984 no
C49 . H493 . 0.964 no
C49 . H491 . 0.988 no
C49 . H492 . 0.966 no
C50 . H501 . 0.963 no
C50 . H503 . 0.977 no
C50 . H502 . 0.957 no
C51 . C52 . 1.512(7) yes
C51 . C53 . 1.534(6) yes
C51 . H511 . 0.990 no
C52 . H522 . 0.976 no
C52 . H521 . 0.955 no
C52 . H523 . 0.986 no
C53 . H533 . 0.968 no
C53 . H531 . 0.966 no
C53 . H532 . 0.977 no
C54 . C55 . 1.408(5) yes
C54 . C59 . 1.395(5) yes
C55 . C56 . 1.384(6) yes
C55 . C63 . 1.516(6) yes
C56 . C57 . 1.380(6) yes
C56 . H561 . 0.940 no
C57 . C58 . 1.390(6) yes
C57 . H571 . 0.955 no
C58 . C59 . 1.394(6) yes
C58 . H581 . 0.958 no
C59 . C60 . 1.520(6) yes
C60 . C61 . 1.514(7) yes
C60 . C62 . 1.531(7) yes
C60 . H601 . 0.987 no
C61 . H612 . 0.966 no
C61 . H611 . 0.960 no
C61 . H613 . 0.971 no
C62 . H623 . 0.957 no
C62 . H621 . 0.960 no
C62 . H622 . 0.975 no
C63 . C64 . 1.525(7) yes
C63 . C65 . 1.536(7) yes
C63 . H631 . 1.016 no
C64 . H642 . 0.968 no
C64 . H643 . 0.973 no
C64 . H641 . 0.989 no
C65 . H653 . 0.958 no
C65 . H652 . 0.980 no
C65 . H651 . 0.979 no
N66 . C67 . 1.440(6) yes
N66 . B99 . 1.455(6) yes
N66 . H661 . 0.861 no
C67 . C68 . 1.531(7) yes
C67 . H671 . 0.988 no
C67 . H672 . 0.996 no
C68 . N69 . 1.444(5) yes
C68 . H681 . 0.988 no
C68 . H682 . 0.985 no
N69 . B70 . 1.410(6) yes
N69 . H691 . 0.887 no
B70 . N71 . 1.440(5) yes
B70 . N86 . 1.433(5) yes
N71 . C72 . 1.432(5) yes
N71 . C84 . 1.414(5) yes
C72 . C73 . 1.399(6) yes
C72 . C77 . 1.403(6) yes
C73 . C74 . 1.393(6) yes
C73 . C81 . 1.519(6) yes
C74 . C75 . 1.369(6) yes
C74 . H741 . 0.948 no
C75 . C76 . 1.383(7) yes
C75 . H751 . 0.948 no
C76 . C77 . 1.388(6) yes
C76 . H761 . 0.944 no
C77 . C78 . 1.517(6) yes
C78 . C79 . 1.524(7) yes
C78 . C80 . 1.504(8) yes
C78 . H781 . 0.976 no
C79 . H791 . 0.959 no
C79 . H792 . 0.986 no
C79 . H793 . 0.980 no
C80 . H802 . 0.956 no
C80 . H803 . 1.009 no
C80 . H801 . 0.948 no
C81 . C82 . 1.514(7) yes
C81 . C83 . 1.513(8) yes
C81 . H811 . 1.001 no
C82 . H823 . 0.982 no
C82 . H821 . 0.973 no
C82 . H822 . 0.954 no
C83 . H831 . 0.972 no
C83 . H832 . 0.928 no
C83 . H833 . 1.033 no
C84 . C85 . 1.341(6) yes
C84 . H841 . 0.947 no
C85 . N86 . 1.392(5) yes
C85 . H851 . 0.950 no
N86 . C87 . 1.431(5) yes
C87 . C88 . 1.397(5) yes
C87 . C92 . 1.397(6) yes
C88 . C89 . 1.396(6) yes
C88 . C96 . 1.522(6) yes
C89 . C90 . 1.375(6) yes
C89 . H891 . 0.943 no
C90 . C91 . 1.390(6) yes
C90 . H901 . 0.957 no
C91 . C92 . 1.396(6) yes
C91 . H911 . 0.941 no
C92 . C93 . 1.522(6) yes
C93 . C94 . 1.522(8) yes
C93 . C95 . 1.526(8) yes
C93 . H931 . 0.989 no
C94 . H942 . 0.970 no
C94 . H941 . 0.985 no
C94 . H943 . 0.963 no
C95 . H953 . 0.973 no
C95 . H951 . 0.967 no
C95 . H952 . 0.976 no
C96 . C97 . 1.529(7) yes
C96 . C98 . 1.514(8) yes
C96 . H961 . 0.989 no
C97 . H971 . 0.952 no
C97 . H972 . 0.983 no
C97 . H973 . 0.984 no
C98 . H983 . 0.956 no
C98 . H982 . 0.985 no
C98 . H981 . 0.976 no
B99 . N100 . 1.446(6) yes
B99 . N115 . 1.439(6) yes
N100 . C101 . 1.423(5) yes
N100 . C113 . 1.401(5) yes
C101 . C102 . 1.407(6) yes
C101 . C106 . 1.406(6) yes
C102 . C103 . 1.399(6) yes
C102 . C110 . 1.503(6) yes
C103 . C104 . 1.380(6) yes
C103 . H1031 . 0.937 no
C104 . C105 . 1.376(6) yes
C104 . H1041 . 0.939 no
C105 . C106 . 1.389(6) yes
C105 . H1051 . 0.935 no
C106 . C107 . 1.527(6) yes
C107 . C108 . 1.524(8) yes
C107 . C109 . 1.512(8) yes
C107 . H1071 . 0.997 no
C108 . H1081 . 0.969 no
C108 . H1082 . 0.951 no
C108 . H1083 . 0.991 no
C109 . H1092 . 0.975 no
C109 . H1093 . 0.975 no
C109 . H1091 . 0.979 no
C110 . C111 . 1.550(8) yes
C110 . C112 . 1.497(8) yes
C110 . H1101 . 0.968 no
C111 . H1113 . 0.991 no
C111 . H1111 . 1.001 no
C111 . H1112 . 0.953 no
C112 . H1121 . 0.985 no
C112 . H1122 . 0.972 no
C112 . H1123 . 1.018 no
C113 . C114 . 1.349(6) yes
C113 . H1131 . 0.963 no
C114 . N115 . 1.405(5) yes
C114 . H1141 . 0.958 no
N115 . C116 . 1.431(5) yes
C116 . C117 . 1.407(6) yes
C116 . C121 . 1.403(6) yes
C117 . C118 . 1.384(6) yes
C117 . C125 . 1.524(6) yes
C118 . C119 . 1.384(7) yes
C118 . H1181 . 0.947 no
C119 . C120 . 1.390(6) yes
C119 . H1191 . 0.969 no
C120 . C121 . 1.391(6) yes
C120 . H1201 . 0.965 no
C121 . C122 . 1.517(6) yes
C122 . C123 . 1.525(7) yes
C122 . C124 . 1.528(7) yes
C122 . H1221 . 0.992 no
C123 . H1232 . 0.958 no
C123 . H1231 . 0.971 no
C123 . H1233 . 0.980 no
C124 . H1243 . 0.961 no
C124 . H1241 . 0.989 no
C124 . H1242 . 0.954 no
C125 . C126 . 1.528(7) yes
C125 . C127 . 1.520(8) yes
C125 . H1251 . 1.003 no
C126 . H1261 . 0.947 no
C126 . H1263 . 0.980 no
C126 . H1262 . 0.970 no
C127 . H1272 . 0.986 no
C127 . H1271 . 0.937 no
C127 . H1273 . 0.985 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . N1 . B37 . 128.8(3) yes
C2 . N1 . H11 . 114.8 no
B37 . N1 . H11 . 115.9 no
N1 . C2 . C3 . 113.2(3) yes
N1 . C2 . H21 . 108.5 no
C3 . C2 . H21 . 108.8 no
N1 . C2 . H22 . 108.2 no
C3 . C2 . H22 . 109.4 no
H21 . C2 . H22 . 108.7 no
C2 . C3 . N4 . 112.3(4) yes
C2 . C3 . H31 . 109.0 no
N4 . C3 . H31 . 109.2 no
C2 . C3 . H32 . 108.4 no
N4 . C3 . H32 . 108.6 no
H31 . C3 . H32 . 109.3 no
C3 . N4 . B5 . 125.2(4) yes
C3 . N4 . H41 . 117.4 no
B5 . N4 . H41 . 117.5 no
N4 . B5 . N6 . 129.7(4) yes
N4 . B5 . N24 . 125.5(4) yes
N6 . B5 . N24 . 104.8(3) yes
B5 . N6 . C7 . 130.1(3) yes
B5 . N6 . C22 . 107.7(3) yes
C7 . N6 . C22 . 122.2(3) yes
N6 . C7 . C8 . 119.5(4) yes
N6 . C7 . C12 . 119.3(4) yes
C8 . C7 . C12 . 121.1(4) yes
C7 . C8 . C9 . 118.4(4) yes
C7 . C8 . C19 . 121.1(4) yes
C9 . C8 . C19 . 120.5(4) yes
C8 . C9 . C10 . 121.0(4) yes
C8 . C9 . H91 . 118.9 no
C10 . C9 . H91 . 120.1 no
C9 . C10 . C11 . 119.7(4) yes
C9 . C10 . H101 . 119.6 no
C11 . C10 . H101 . 120.6 no
C10 . C11 . C12 . 122.0(4) yes
C10 . C11 . H111 . 119.4 no
C12 . C11 . H111 . 118.6 no
C7 . C12 . C11 . 117.8(4) yes
C7 . C12 . C13 . 119.9(4) yes
C11 . C12 . C13 . 121.4(4) yes
C7 . C12 . C11 . 117.8(4) yes
C7 . C12 . C14 . 118.5(3) yes
C11 . C12 . C14 . 123.3(3) yes
C12 . C13 . C16 . 109.31(6) yes
C12 . C13 . C17 . 109.26(6) yes
C16 . C13 . C17 . 109.25(6) yes
C12 . C13 . H131 . 112.6 no
C16 . C13 . H131 . 109.2 no
C17 . C13 . H131 . 107.2 no
C12 . C14 . C15 . 109.22(6) yes
C12 . C14 . C18 . 109.30(6) yes
C15 . C14 . C18 . 109.27(6) yes
C12 . C14 . H141 . 110.9 no
C15 . C14 . H141 . 110.4 no
C18 . C14 . H141 . 107.8 no
C14 . C15 . H152 . 110.7 no
C14 . C15 . H151 . 111.7 no
H152 . C15 . H151 . 108.0 no
C14 . C15 . H153 . 110.8 no
H152 . C15 . H153 . 105.8 no
H151 . C15 . H153 . 109.6 no
C13 . C16 . H163 . 111.2 no
C13 . C16 . H161 . 111.6 no
H163 . C16 . H161 . 108.5 no
C13 . C16 . H162 . 111.7 no
H163 . C16 . H162 . 106.0 no
H161 . C16 . H162 . 107.7 no
C13 . C17 . H171 . 116.2 no
C13 . C17 . H173 . 113.3 no
H171 . C17 . H173 . 109.8 no
C13 . C17 . H172 . 109.7 no
H171 . C17 . H172 . 104.1 no
H173 . C17 . H172 . 102.6 no
C14 . C18 . H181 . 113.0 no
C14 . C18 . H183 . 111.1 no
H181 . C18 . H183 . 106.9 no
C14 . C18 . H182 . 112.4 no
H181 . C18 . H182 . 106.6 no
H183 . C18 . H182 . 106.5 no
C8 . C19 . C20 . 109.2(4) yes
C8 . C19 . C21 . 113.2(4) yes
C20 . C19 . C21 . 108.7(4) yes
C8 . C19 . H191 . 108.1 no
C20 . C19 . H191 . 107.2 no
C21 . C19 . H191 . 110.1 no
C19 . C20 . H203 . 110.8 no
C19 . C20 . H201 . 110.4 no
H203 . C20 . H201 . 109.0 no
C19 . C20 . H202 . 109.2 no
H203 . C20 . H202 . 108.2 no
H201 . C20 . H202 . 109.2 no
C19 . C21 . H211 . 110.2 no
C19 . C21 . H213 . 110.3 no
H211 . C21 . H213 . 108.0 no
C19 . C21 . H212 . 109.9 no
H211 . C21 . H212 . 109.5 no
H213 . C21 . H212 . 108.9 no
N6 . C22 . C23 . 109.6(4) yes
N6 . C22 . H221 . 124.8 no
C23 . C22 . H221 . 125.6 no
C22 . C23 . N24 . 109.5(4) yes
C22 . C23 . H231 . 126.0 no
N24 . C23 . H231 . 124.5 no
C23 . N24 . B5 . 108.4(3) yes
C23 . N24 . C25 . 122.5(3) yes
B5 . N24 . C25 . 129.1(3) yes
N24 . C25 . C26 . 119.0(3) yes
N24 . C25 . C30 . 120.0(4) yes
C26 . C25 . C30 . 121.0(3) yes
C25 . C26 . C27 . 118.3(3) yes
C25 . C26 . C34 . 121.1(4) yes
C27 . C26 . C34 . 120.6(4) yes
C26 . C27 . C28 . 120.9(4) yes
C26 . C27 . H271 . 118.9 no
C28 . C27 . H271 . 120.2 no
C27 . C28 . C29 . 119.9(4) yes
C27 . C28 . H281 . 119.6 no
C29 . C28 . H281 . 120.5 no
C28 . C29 . C30 . 121.6(4) yes
C28 . C29 . H291 . 119.1 no
C30 . C29 . H291 . 119.3 no
C25 . C30 . C29 . 118.2(4) yes
C25 . C30 . C31 . 121.8(4) yes
C29 . C30 . C31 . 119.9(4) yes
C30 . C31 . C32 . 110.5(4) yes
C30 . C31 . C33 . 111.5(5) yes
C32 . C31 . C33 . 110.2(5) yes
C30 . C31 . H311 . 108.4 no
C32 . C31 . H311 . 108.5 no
C33 . C31 . H311 . 107.6 no
C31 . C32 . H322 . 110.8 no
C31 . C32 . H321 . 111.0 no
H322 . C32 . H321 . 110.4 no
C31 . C32 . H323 . 109.4 no
H322 . C32 . H323 . 107.4 no
H321 . C32 . H323 . 107.6 no
C31 . C33 . H333 . 110.2 no
C31 . C33 . H331 . 108.9 no
H333 . C33 . H331 . 109.2 no
C31 . C33 . H332 . 110.3 no
H333 . C33 . H332 . 109.7 no
H331 . C33 . H332 . 108.5 no
C26 . C34 . C35 . 112.3(4) yes
C26 . C34 . C36 . 110.0(4) yes
C35 . C34 . C36 . 110.9(4) yes
C26 . C34 . H341 . 107.6 no
C35 . C34 . H341 . 107.2 no
C36 . C34 . H341 . 108.7 no
C34 . C35 . H351 . 112.3 no
C34 . C35 . H353 . 108.9 no
H351 . C35 . H353 . 106.9 no
C34 . C35 . H352 . 112.1 no
H351 . C35 . H352 . 109.2 no
H353 . C35 . H352 . 107.2 no
C34 . C36 . H361 . 110.8 no
C34 . C36 . H363 . 109.6 no
H361 . C36 . H363 . 109.5 no
C34 . C36 . H362 . 110.3 no
H361 . C36 . H362 . 108.6 no
H363 . C36 . H362 . 108.0 no
N1 . B37 . N38 . 125.8(4) yes
N1 . B37 . N41 . 130.3(4) yes
N38 . B37 . N41 . 103.9(3) yes
B37 . N38 . C39 . 109.1(3) yes
B37 . N38 . C54 . 128.1(3) yes
C39 . N38 . C54 . 122.8(3) yes
N38 . C39 . C40 . 108.8(3) yes
N38 . C39 . H391 . 124.9 no
C40 . C39 . H391 . 126.3 no
C39 . C40 . N41 . 109.9(3) yes
C39 . C40 . H401 . 125.6 no
N41 . C40 . H401 . 124.5 no
C40 . N41 . B37 . 108.2(3) yes
C40 . N41 . C42 . 123.0(3) yes
B37 . N41 . C42 . 128.5(3) yes
N41 . C42 . C43 . 118.8(3) yes
N41 . C42 . C47 . 119.2(3) yes
C43 . C42 . C47 . 121.9(3) yes
C42 . C43 . C44 . 117.8(4) yes
C42 . C43 . C51 . 120.9(3) yes
C44 . C43 . C51 . 121.3(4) yes
C43 . C44 . C45 . 121.1(4) yes
C43 . C44 . H441 . 119.6 no
C45 . C44 . H441 . 119.3 no
C44 . C45 . C46 . 119.6(4) yes
C44 . C45 . H451 . 119.2 no
C46 . C45 . H451 . 121.1 no
C45 . C46 . C47 . 121.7(4) yes
C45 . C46 . H461 . 119.3 no
C47 . C46 . H461 . 119.0 no
C42 . C47 . C46 . 117.7(4) yes
C42 . C47 . C48 . 121.7(3) yes
C46 . C47 . C48 . 120.6(4) yes
C47 . C48 . C49 . 113.4(4) yes
C47 . C48 . C50 . 110.2(4) yes
C49 . C48 . C50 . 109.9(4) yes
C47 . C48 . H481 . 107.7 no
C49 . C48 . H481 . 108.0 no
C50 . C48 . H481 . 107.4 no
C48 . C49 . H493 . 111.2 no
C48 . C49 . H491 . 109.0 no
H493 . C49 . H491 . 107.6 no
C48 . C49 . H492 . 110.6 no
H493 . C49 . H492 . 110.0 no
H491 . C49 . H492 . 108.3 no
C48 . C50 . H501 . 110.7 no
C48 . C50 . H503 . 108.2 no
H501 . C50 . H503 . 109.7 no
C48 . C50 . H502 . 108.5 no
H501 . C50 . H502 . 110.9 no
H503 . C50 . H502 . 108.8 no
C43 . C51 . C52 . 111.5(4) yes
C43 . C51 . C53 . 113.1(4) yes
C52 . C51 . C53 . 110.5(4) yes
C43 . C51 . H511 . 107.4 no
C52 . C51 . H511 . 106.5 no
C53 . C51 . H511 . 107.6 no
C51 . C52 . H522 . 109.9 no
C51 . C52 . H521 . 107.9 no
H522 . C52 . H521 . 109.8 no
C51 . C52 . H523 . 110.2 no
H522 . C52 . H523 . 109.2 no
H521 . C52 . H523 . 109.8 no
C51 . C53 . H533 . 111.9 no
C51 . C53 . H531 . 109.7 no
H533 . C53 . H531 . 108.5 no
C51 . C53 . H532 . 110.3 no
H533 . C53 . H532 . 108.4 no
H531 . C53 . H532 . 108.0 no
N38 . C54 . C55 . 118.9(3) yes
N38 . C54 . C59 . 119.9(3) yes
C55 . C54 . C59 . 121.2(3) yes
C54 . C55 . C56 . 118.2(4) yes
C54 . C55 . C63 . 121.6(3) yes
C56 . C55 . C63 . 120.3(4) yes
C55 . C56 . C57 . 121.7(4) yes
C55 . C56 . H561 . 119.3 no
C57 . C56 . H561 . 119.0 no
C56 . C57 . C58 . 119.4(4) yes
C56 . C57 . H571 . 120.6 no
C58 . C57 . H571 . 120.0 no
C57 . C58 . C59 . 121.0(4) yes
C57 . C58 . H581 . 118.3 no
C59 . C58 . H581 . 120.7 no
C54 . C59 . C58 . 118.4(4) yes
C54 . C59 . C60 . 121.9(4) yes
C58 . C59 . C60 . 119.7(4) yes
C59 . C60 . C61 . 112.3(4) yes
C59 . C60 . C62 . 111.0(4) yes
C61 . C60 . C62 . 110.7(4) yes
C59 . C60 . H601 . 108.8 no
C61 . C60 . H601 . 106.1 no
C62 . C60 . H601 . 107.6 no
C60 . C61 . H612 . 109.5 no
C60 . C61 . H611 . 109.9 no
H612 . C61 . H611 . 109.9 no
C60 . C61 . H613 . 108.4 no
H612 . C61 . H613 . 110.1 no
H611 . C61 . H613 . 109.0 no
C60 . C62 . H623 . 109.8 no
C60 . C62 . H621 . 110.0 no
H623 . C62 . H621 . 110.3 no
C60 . C62 . H622 . 108.9 no
H623 . C62 . H622 . 109.1 no
H621 . C62 . H622 . 108.7 no
C55 . C63 . C64 . 110.8(4) yes
C55 . C63 . C65 . 110.6(4) yes
C64 . C63 . C65 . 110.6(4) yes
C55 . C63 . H631 . 108.5 no
C64 . C63 . H631 . 108.2 no
C65 . C63 . H631 . 108.0 no
C63 . C64 . H642 . 111.1 no
C63 . C64 . H643 . 109.7 no
H642 . C64 . H643 . 110.0 no
C63 . C64 . H641 . 109.3 no
H642 . C64 . H641 . 108.5 no
H643 . C64 . H641 . 108.1 no
C63 . C65 . H653 . 110.3 no
C63 . C65 . H652 . 110.2 no
H653 . C65 . H652 . 109.3 no
C63 . C65 . H651 . 110.5 no
H653 . C65 . H651 . 108.9 no
H652 . C65 . H651 . 107.6 no
C67 . N66 . B99 . 124.1(3) yes
C67 . N66 . H661 . 114.1 no
B99 . N66 . H661 . 114.5 no
N66 . C67 . C68 . 114.7(4) yes
N66 . C67 . H671 . 109.0 no
C68 . C67 . H671 . 108.4 no
N66 . C67 . H672 . 108.8 no
C68 . C67 . H672 . 108.2 no
H671 . C67 . H672 . 107.5 no
C67 . C68 . N69 . 112.0(4) yes
C67 . C68 . H681 . 108.9 no
N69 . C68 . H681 . 110.0 no
C67 . C68 . H682 . 110.3 no
N69 . C68 . H682 . 108.2 no
H681 . C68 . H682 . 107.3 no
C68 . N69 . B70 . 131.0(3) yes
C68 . N69 . H691 . 114.6 no
B70 . N69 . H691 . 114.3 no
N69 . B70 . N71 . 131.0(4) yes
N69 . B70 . N86 . 123.9(4) yes
N71 . B70 . N86 . 105.1(3) yes
B70 . N71 . C72 . 130.6(3) yes
B70 . N71 . C84 . 107.3(3) yes
C72 . N71 . C84 . 121.8(3) yes
N71 . C72 . C73 . 119.2(4) yes
N71 . C72 . C77 . 119.2(4) yes
C73 . C72 . C77 . 121.6(4) yes
C72 . C73 . C74 . 118.4(4) yes
C72 . C73 . C81 . 120.8(4) yes
C74 . C73 . C81 . 120.7(4) yes
C73 . C74 . C75 . 120.7(4) yes
C73 . C74 . H741 . 118.9 no
C75 . C74 . H741 . 120.4 no
C74 . C75 . C76 . 120.3(4) yes
C74 . C75 . H751 . 119.6 no
C76 . C75 . H751 . 120.0 no
C75 . C76 . C77 . 121.4(4) yes
C75 . C76 . H761 . 119.9 no
C77 . C76 . H761 . 118.8 no
C72 . C77 . C76 . 117.5(4) yes
C72 . C77 . C78 . 121.7(4) yes
C76 . C77 . C78 . 120.8(4) yes
C77 . C78 . C79 . 110.5(4) yes
C77 . C78 . C80 . 113.8(4) yes
C79 . C78 . C80 . 111.7(5) yes
C77 . C78 . H781 . 107.4 no
C79 . C78 . H781 . 106.4 no
C80 . C78 . H781 . 106.5 no
C78 . C79 . H791 . 112.1 no
C78 . C79 . H792 . 109.4 no
H791 . C79 . H792 . 109.3 no
C78 . C79 . H793 . 108.6 no
H791 . C79 . H793 . 109.2 no
H792 . C79 . H793 . 108.2 no
C78 . C80 . H802 . 110.3 no
C78 . C80 . H803 . 107.9 no
H802 . C80 . H803 . 107.9 no
C78 . C80 . H801 . 110.6 no
H802 . C80 . H801 . 112.4 no
H803 . C80 . H801 . 107.6 no
C73 . C81 . C82 . 114.8(4) yes
C73 . C81 . C83 . 109.7(4) yes
C82 . C81 . C83 . 110.2(5) yes
C73 . C81 . H811 . 107.6 no
C82 . C81 . H811 . 107.8 no
C83 . C81 . H811 . 106.4 no
C81 . C82 . H823 . 109.9 no
C81 . C82 . H821 . 108.4 no
H823 . C82 . H821 . 107.8 no
C81 . C82 . H822 . 110.6 no
H823 . C82 . H822 . 110.6 no
H821 . C82 . H822 . 109.5 no
C81 . C83 . H831 . 111.0 no
C81 . C83 . H832 . 114.3 no
H831 . C83 . H832 . 111.9 no
C81 . C83 . H833 . 107.5 no
H831 . C83 . H833 . 104.1 no
H832 . C83 . H833 . 107.3 no
N71 . C84 . C85 . 109.5(4) yes
N71 . C84 . H841 . 124.2 no
C85 . C84 . H841 . 126.3 no
C84 . C85 . N86 . 109.6(3) yes
C84 . C85 . H851 . 126.6 no
N86 . C85 . H851 . 123.8 no
C85 . N86 . B70 . 108.5(3) yes
C85 . N86 . C87 . 125.2(3) yes
B70 . N86 . C87 . 125.3(3) yes
N86 . C87 . C88 . 118.9(3) yes
N86 . C87 . C92 . 119.3(3) yes
C88 . C87 . C92 . 121.7(4) yes
C87 . C88 . C89 . 118.1(4) yes
C87 . C88 . C96 . 121.7(4) yes
C89 . C88 . C96 . 120.0(4) yes
C88 . C89 . C90 . 121.2(4) yes
C88 . C89 . H891 . 119.2 no
C90 . C89 . H891 . 119.6 no
C89 . C90 . C91 . 119.9(4) yes
C89 . C90 . H901 . 120.8 no
C91 . C90 . H901 . 119.3 no
C90 . C91 . C92 . 120.8(4) yes
C90 . C91 . H911 . 119.6 no
C92 . C91 . H911 . 119.6 no
C87 . C92 . C91 . 118.2(4) yes
C87 . C92 . C93 . 122.5(4) yes
C91 . C92 . C93 . 119.3(4) yes
C92 . C93 . C94 . 111.6(4) yes
C92 . C93 . C95 . 111.3(4) yes
C94 . C93 . C95 . 110.1(5) yes
C92 . C93 . H931 . 106.6 no
C94 . C93 . H931 . 107.9 no
C95 . C93 . H931 . 109.1 no
C93 . C94 . H942 . 109.5 no
C93 . C94 . H941 . 110.0 no
H942 . C94 . H941 . 108.5 no
C93 . C94 . H943 . 109.6 no
H942 . C94 . H943 . 109.6 no
H941 . C94 . H943 . 109.7 no
C93 . C95 . H953 . 109.8 no
C93 . C95 . H951 . 109.8 no
H953 . C95 . H951 . 109.5 no
C93 . C95 . H952 . 109.1 no
H953 . C95 . H952 . 109.1 no
H951 . C95 . H952 . 109.5 no
C88 . C96 . C97 . 113.0(4) yes
C88 . C96 . C98 . 109.6(4) yes
C97 . C96 . C98 . 110.0(5) yes
C88 . C96 . H961 . 108.3 no
C97 . C96 . H961 . 107.8 no
C98 . C96 . H961 . 108.0 no
C96 . C97 . H971 . 110.6 no
C96 . C97 . H972 . 109.0 no
H971 . C97 . H972 . 109.4 no
C96 . C97 . H973 . 110.5 no
H971 . C97 . H973 . 109.4 no
H972 . C97 . H973 . 107.8 no
C96 . C98 . H983 . 111.7 no
C96 . C98 . H982 . 110.6 no
H983 . C98 . H982 . 108.4 no
C96 . C98 . H981 . 111.6 no
H983 . C98 . H981 . 107.7 no
H982 . C98 . H981 . 106.6 no
N66 . B99 . N100 . 125.1(4) yes
N66 . B99 . N115 . 129.6(4) yes
N100 . B99 . N115 . 105.2(4) yes
B99 . N100 . C101 . 128.1(3) yes
B99 . N100 . C113 . 107.9(3) yes
C101 . N100 . C113 . 124.0(3) yes
N100 . C101 . C102 . 119.3(4) yes
N100 . C101 . C106 . 119.6(4) yes
C102 . C101 . C106 . 121.0(4) yes
C101 . C102 . C103 . 118.0(4) yes
C101 . C102 . C110 . 122.4(4) yes
C103 . C102 . C110 . 119.5(4) yes
C102 . C103 . C104 . 121.1(4) yes
C102 . C103 . H1031 . 119.1 no
C104 . C103 . H1031 . 119.8 no
C103 . C104 . C105 . 120.1(4) yes
C103 . C104 . H1041 . 120.5 no
C105 . C104 . H1041 . 119.4 no
C104 . C105 . C106 . 121.3(4) yes
C104 . C105 . H1051 . 119.9 no
C106 . C105 . H1051 . 118.8 no
C101 . C106 . C105 . 118.4(4) yes
C101 . C106 . C107 . 122.0(4) yes
C105 . C106 . C107 . 119.6(4) yes
C106 . C107 . C108 . 109.7(4) yes
C106 . C107 . C109 . 112.9(4) yes
C108 . C107 . C109 . 111.5(5) yes
C106 . C107 . H1071 . 106.5 no
C108 . C107 . H1071 . 108.3 no
C109 . C107 . H1071 . 107.8 no
C107 . C108 . H1081 . 111.7 no
C107 . C108 . H1082 . 111.3 no
H1081 . C108 . H1082 . 109.7 no
C107 . C108 . H1083 . 108.5 no
H1081 . C108 . H1083 . 107.8 no
H1082 . C108 . H1083 . 107.6 no
C107 . C109 . H1092 . 111.1 no
C107 . C109 . H1093 . 110.4 no
H1092 . C109 . H1093 . 108.4 no
C107 . C109 . H1091 . 110.6 no
H1092 . C109 . H1091 . 108.3 no
H1093 . C109 . H1091 . 108.0 no
C102 . C110 . C111 . 108.9(4) yes
C102 . C110 . C112 . 112.8(4) yes
C111 . C110 . C112 . 109.2(6) yes
C102 . C110 . H1101 . 109.4 no
C111 . C110 . H1101 . 109.6 no
C112 . C110 . H1101 . 106.9 no
C110 . C111 . H1113 . 110.9 no
C110 . C111 . H1111 . 110.0 no
H1113 . C111 . H1111 . 105.9 no
C110 . C111 . H1112 . 111.6 no
H1113 . C111 . H1112 . 109.3 no
H1111 . C111 . H1112 . 109.0 no
C110 . C112 . H1121 . 109.9 no
C110 . C112 . H1122 . 108.6 no
H1121 . C112 . H1122 . 110.3 no
C110 . C112 . H1123 . 110.2 no
H1121 . C112 . H1123 . 108.0 no
H1122 . C112 . H1123 . 109.9 no
N100 . C113 . C114 . 109.5(4) yes
N100 . C113 . H1131 . 124.3 no
C114 . C113 . H1131 . 126.2 no
C113 . C114 . N115 . 109.8(3) yes
C113 . C114 . H1141 . 126.7 no
N115 . C114 . H1141 . 123.5 no
C114 . N115 . B99 . 107.7(3) yes
C114 . N115 . C116 . 122.9(3) yes
B99 . N115 . C116 . 129.3(3) yes
N115 . C116 . C117 . 119.1(4) yes
N115 . C116 . C121 . 119.7(4) yes
C117 . C116 . C121 . 121.2(4) yes
C116 . C117 . C118 . 118.6(4) yes
C116 . C117 . C125 . 122.2(4) yes
C118 . C117 . C125 . 119.2(4) yes
C117 . C118 . C119 . 121.2(4) yes
C117 . C118 . H1181 . 118.3 no
C119 . C118 . H1181 . 120.5 no
C118 . C119 . C120 . 119.6(4) yes
C118 . C119 . H1191 . 120.8 no
C120 . C119 . H1191 . 119.6 no
C119 . C120 . C121 . 121.3(4) yes
C119 . C120 . H1201 . 120.5 no
C121 . C120 . H1201 . 118.2 no
C116 . C121 . C120 . 118.1(4) yes
C116 . C121 . C122 . 122.4(4) yes
C120 . C121 . C122 . 119.5(4) yes
C121 . C122 . C123 . 112.5(4) yes
C121 . C122 . C124 . 109.9(4) yes
C123 . C122 . C124 . 109.6(4) yes
C121 . C122 . H1221 . 108.9 no
C123 . C122 . H1221 . 107.7 no
C124 . C122 . H1221 . 108.2 no
C122 . C123 . H1232 . 111.7 no
C122 . C123 . H1231 . 110.4 no
H1232 . C123 . H1231 . 108.2 no
C122 . C123 . H1233 . 110.2 no
H1232 . C123 . H1233 . 108.2 no
H1231 . C123 . H1233 . 107.9 no
C122 . C124 . H1243 . 110.7 no
C122 . C124 . H1241 . 110.6 no
H1243 . C124 . H1241 . 109.0 no
C122 . C124 . H1242 . 108.8 no
H1243 . C124 . H1242 . 109.4 no
H1241 . C124 . H1242 . 108.3 no
C117 . C125 . C126 . 110.9(4) yes
C117 . C125 . C127 . 111.8(5) yes
C126 . C125 . C127 . 110.4(5) yes
C117 . C125 . H1251 . 107.5 no
C126 . C125 . H1251 . 106.8 no
C127 . C125 . H1251 . 109.2 no
C125 . C126 . H1261 . 111.0 no
C125 . C126 . H1263 . 109.8 no
H1261 . C126 . H1263 . 108.6 no
C125 . C126 . H1262 . 110.0 no
H1261 . C126 . H1262 . 109.5 no
H1263 . C126 . H1262 . 108.0 no
C125 . C127 . H1272 . 109.7 no
C125 . C127 . H1271 . 110.4 no
H1272 . C127 . H1271 . 109.9 no
C125 . C127 . H1273 . 109.5 no
H1272 . C127 . H1273 . 106.4 no
H1271 . C127 . H1273 . 110.7 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C2 . H22 . C42 . 129.7(3) 0.986 2.579 3.297(7) yes
C2 . H22 . C47 . 156.0(3) 0.986 2.554 3.478(7) yes
C51 . H511 . C40 . 131.8(3) 0.990 2.573 3.316(7) yes


_iucr_refine_instructions_details_constraints 
;
#
# Punched on 30/11/15 at 14:29:15
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
EQUIV PART(1001,OCC) PART(1002,OCC) 
WEIGHT -1 PART(1002,OCC) 
END                                                                             
;


_iucr_refine_instructions_details_restraints 
;
#
# Punched on 30/11/15 at 14:29:15
#
#LIST     16                                                                    
SAME  C(13)  C(17)  C(16)  C(12)  AND 
CONT  C(13)  C(16)  C(12)  C(17)  AND 
CONT  C(13)  C(12)  C(17)  C(16)  AND 
CONT  C(14)  C(18)  C(15)  C(12)  AND 
CONT  C(14)  C(15)  C(12)  C(18)  AND 
CONT  C(14)  C(12)  C(18)  C(15) 
SIMU 0.01   C(13)  C(17)  C(16)  C(12)  AND 
CONT  C(13)  C(16)  C(12)  C(17)  AND 
CONT  C(13)  C(12)  C(17)  C(16)  AND 
CONT  C(14)  C(18)  C(15)  C(12)  AND 
CONT  C(14)  C(15)  C(12)  C(18)  AND 
CONT  C(14)  C(12)  C(18)  C(15) 
DELU 0.01   C(13)  C(17)  C(16)  C(12)  AND 
CONT  C(13)  C(16)  C(12)  C(17)  AND 
CONT  C(13)  C(12)  C(17)  C(16)  AND 
CONT  C(14)  C(18)  C(15)  C(12)  AND 
CONT  C(14)  C(15)  C(12)  C(18)  AND 
CONT  C(14)  C(12)  C(18)  C(15) 
END                                                                             
;
####################################################################### 
# 
# 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_(L2)H2
_database_code_depnum_ccdc_archive 'CCDC 1921773'
loop_
_audit_author_name
_audit_author_address
'Simon Aldridge'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2019-06-09 deposited with the CCDC.	2019-07-18 downloaded from the CCDC.
;
#==============================================================================
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_oxford_structure_analysis_title 111nkjc15
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H80 B2 N6'
_chemical_formula_sum            'C55 H80 B2 N6'
_chemical_formula_weight         846.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   19.0773(2)
_cell_length_b                   13.78450(10)
_cell_length_c                   20.3735(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.7800(10)
_cell_angle_gamma                90
_cell_volume                     5279.78(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    22811
_cell_measurement_theta_min      3.2034
_cell_measurement_theta_max      74.0147

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78231
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω
_diffrn_reflns_number            42784
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.890
_diffrn_reflns_theta_max         74.182
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10581
_reflns_number_gt                9261
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0685P)²+1.3775P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10581
_refine_ls_number_parameters     592
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1294
_refine_ls_wR_factor_gt          0.1235
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.63309(7) 0.17760(10) 0.62240(6) 0.0267(3) Uani 1 1 d . . . . .
B2 B 0.86009(7) 0.48071(9) 0.77293(6) 0.0258(3) Uani 1 1 d . . . . .
N1 N 0.62855(6) 0.25004(8) 0.67044(5) 0.0312(2) Uani 1 1 d . . . . .
N2 N 0.80244(6) 0.41578(9) 0.76255(5) 0.0366(2) Uani 1 1 d . . . . .
N3 N 0.61877(5) 0.18320(7) 0.55044(5) 0.0273(2) Uani 1 1 d . . . . .
N4 N 0.65385(5) 0.07821(7) 0.63690(5) 0.0285(2) Uani 1 1 d . . . . .
N5 N 0.89134(5) 0.54043(7) 0.72771(5) 0.0285(2) Uani 1 1 d . . . . .
N6 N 0.90035(5) 0.50231(7) 0.83773(5) 0.0272(2) Uani 1 1 d . . . . .
C1 C 0.62291(7) 0.35434(9) 0.66018(7) 0.0348(3) Uani 1 1 d . . . . .
H1A H 0.5741 0.3758 0.6634 0.042 Uiso 1 1 calc R U . . .
H1B H 0.6319 0.3703 0.6150 0.042 Uiso 1 1 calc R U . . .
C2 C 0.67592(7) 0.40807(9) 0.71152(6) 0.0350(3) Uani 1 1 d . . . . .
H2A H 0.6699 0.3867 0.7566 0.042 Uiso 1 1 calc R U . . .
H2B H 0.6655 0.4784 0.7080 0.042 Uiso 1 1 calc R U . . .
C3 C 0.75293(7) 0.39132(10) 0.70302(6) 0.0345(3) Uani 1 1 d . . . . .
H3A H 0.7593 0.3223 0.6918 0.041 Uiso 1 1 calc R U . . .
H3B H 0.7635 0.4313 0.6655 0.041 Uiso 1 1 calc R U . . .
C4 C 0.59029(6) 0.25978(8) 0.50633(5) 0.0279(2) Uani 1 1 d . . . . .
C5 C 0.63193(7) 0.29973(9) 0.46259(6) 0.0322(3) Uani 1 1 d . . . . .
C6 C 0.60184(8) 0.37255(10) 0.41880(7) 0.0411(3) Uani 1 1 d . . . . .
H6 H 0.6286 0.3992 0.3879 0.049 Uiso 1 1 calc R U . . .
C7 C 0.53412(8) 0.40612(11) 0.41975(7) 0.0452(3) Uani 1 1 d . . . . .
H7 H 0.5148 0.4562 0.3900 0.054 Uiso 1 1 calc R U . . .
C8 C 0.49401(7) 0.36717(10) 0.46384(7) 0.0398(3) Uani 1 1 d . . . . .
H8 H 0.4476 0.3917 0.4646 0.048 Uiso 1 1 calc R U . . .
C9 C 0.52050(6) 0.29264(9) 0.50711(6) 0.0312(3) Uani 1 1 d . . . . .
C10 C 0.70802(7) 0.26799(10) 0.46222(6) 0.0353(3) Uani 1 1 d . . . . .
H10 H 0.7202 0.2168 0.4971 0.042 Uiso 1 1 calc R U . . .
C11 C 0.71663(9) 0.22411(13) 0.39533(8) 0.0514(4) Uani 1 1 d . . . . .
H11A H 0.6841 0.1690 0.3853 0.077 Uiso 1 1 calc R U . . .
H11B H 0.7658 0.2019 0.3974 0.077 Uiso 1 1 calc R U . . .
H11C H 0.7055 0.2732 0.3603 0.077 Uiso 1 1 calc R U . . .
C12 C 0.75963(9) 0.35229(12) 0.47997(9) 0.0544(4) Uani 1 1 d . . . . .
H12A H 0.7485 0.4038 0.4467 0.082 Uiso 1 1 calc R U . . .
H12B H 0.8084 0.3296 0.4806 0.082 Uiso 1 1 calc R U . . .
H12C H 0.7551 0.3776 0.5240 0.082 Uiso 1 1 calc R U . . .
C13 C 0.47422(7) 0.24422(10) 0.55144(6) 0.0342(3) Uani 1 1 d . . . . .
H13 H 0.5050 0.2289 0.5950 0.041 Uiso 1 1 calc R U . . .
C14 C 0.41278(8) 0.30708(12) 0.56569(8) 0.0469(3) Uani 1 1 d . . . . .
H14A H 0.4310 0.3706 0.5821 0.070 Uiso 1 1 calc R U . . .
H14B H 0.3897 0.2755 0.5994 0.070 Uiso 1 1 calc R U . . .
H14C H 0.3782 0.3155 0.5247 0.070 Uiso 1 1 calc R U . . .
C15 C 0.44547(8) 0.14874(11) 0.51995(9) 0.0486(4) Uani 1 1 d . . . . .
H15A H 0.4157 0.1617 0.4767 0.073 Uiso 1 1 calc R U . . .
H15B H 0.4170 0.1164 0.5492 0.073 Uiso 1 1 calc R U . . .
H15C H 0.4853 0.1068 0.5137 0.073 Uiso 1 1 calc R U . . .
C16 C 0.66656(6) 0.02897(8) 0.69968(6) 0.0287(2) Uani 1 1 d . . . . .
C17 C 0.61107(7) -0.02406(10) 0.71975(6) 0.0365(3) Uani 1 1 d . . . . .
C18 C 0.62440(8) -0.07152(11) 0.78102(7) 0.0417(3) Uani 1 1 d . . . . .
H18 H 0.5875 -0.1080 0.7954 0.050 Uiso 1 1 calc R U . . .
C19 C 0.69025(8) -0.06637(10) 0.82114(7) 0.0399(3) Uani 1 1 d . . . . .
H19 H 0.6984 -0.0989 0.8628 0.048 Uiso 1 1 calc R U . . .
C20 C 0.74439(7) -0.01389(10) 0.80069(7) 0.0362(3) Uani 1 1 d . . . . .
H20 H 0.7895 -0.0107 0.8287 0.043 Uiso 1 1 calc R U . . .
C21 C 0.73387(6) 0.03451(9) 0.73960(6) 0.0303(2) Uani 1 1 d . . . . .
C22 C 0.53732(8) -0.02825(14) 0.67792(8) 0.0522(4) Uani 1 1 d . . . . .
H22 H 0.5412 -0.0044 0.6323 0.063 Uiso 1 1 calc R U . . .
C23 C 0.48789(10) 0.0405(2) 0.70673(12) 0.0821(7) Uani 1 1 d . . . . .
H23A H 0.4838 0.0197 0.7519 0.123 Uiso 1 1 calc R U . . .
H23B H 0.4408 0.0396 0.6787 0.123 Uiso 1 1 calc R U . . .
H23C H 0.5073 0.1064 0.7082 0.123 Uiso 1 1 calc R U . . .
C24 C 0.50691(12) -0.13100(19) 0.67060(11) 0.0842(7) Uani 1 1 d . . . . .
H24A H 0.5401 -0.1736 0.6526 0.126 Uiso 1 1 calc R U . . .
H24B H 0.4612 -0.1302 0.6402 0.126 Uiso 1 1 calc R U . . .
H24C H 0.4999 -0.1551 0.7143 0.126 Uiso 1 1 calc R U . . .
C25 C 0.79524(7) 0.08791(9) 0.71694(7) 0.0346(3) Uani 1 1 d . . . . .
H25 H 0.7751 0.1314 0.6791 0.042 Uiso 1 1 calc R U . . .
C26 C 0.84492(8) 0.01571(12) 0.69140(8) 0.0484(4) Uani 1 1 d . . . . .
H26A H 0.8643 -0.0290 0.7273 0.073 Uiso 1 1 calc R U . . .
H26B H 0.8840 0.0508 0.6764 0.073 Uiso 1 1 calc R U . . .
H26C H 0.8184 -0.0211 0.6541 0.073 Uiso 1 1 calc R U . . .
C27 C 0.83709(9) 0.15049(12) 0.77158(8) 0.0498(4) Uani 1 1 d . . . . .
H27A H 0.8045 0.1945 0.7893 0.075 Uiso 1 1 calc R U . . .
H27B H 0.8726 0.1885 0.7532 0.075 Uiso 1 1 calc R U . . .
H27C H 0.8611 0.1088 0.8075 0.075 Uiso 1 1 calc R U . . .
C28 C 0.87654(6) 0.54892(8) 0.65676(6) 0.0297(2) Uani 1 1 d . . . . .
C29 C 0.91942(7) 0.49852(9) 0.61885(6) 0.0319(3) Uani 1 1 d . . . . .
C30 C 0.90548(8) 0.50991(10) 0.54979(6) 0.0385(3) Uani 1 1 d . . . . .
H30 H 0.9341 0.4770 0.5230 0.046 Uiso 1 1 calc R U . . .
C31 C 0.85048(8) 0.56851(11) 0.52004(7) 0.0433(3) Uani 1 1 d . . . . .
H31 H 0.8421 0.5764 0.4730 0.052 Uiso 1 1 calc R U . . .
C32 C 0.80760(8) 0.61574(11) 0.55785(7) 0.0435(3) Uani 1 1 d . . . . .
H32 H 0.7694 0.6547 0.5364 0.052 Uiso 1 1 calc R U . . .
C33 C 0.81945(7) 0.60719(9) 0.62712(7) 0.0362(3) Uani 1 1 d . . . . .
C34 C 0.97672(8) 0.42971(10) 0.65198(7) 0.0392(3) Uani 1 1 d . . . . .
H34 H 0.9942 0.4547 0.6979 0.047 Uiso 1 1 calc R U . . .
C35 C 0.94421(10) 0.32922(12) 0.65874(10) 0.0581(4) Uani 1 1 d . . . . .
H35A H 0.9067 0.3342 0.6860 0.087 Uiso 1 1 calc R U . . .
H35B H 0.9812 0.2847 0.6801 0.087 Uiso 1 1 calc R U . . .
H35C H 0.9239 0.3045 0.6145 0.087 Uiso 1 1 calc R U . . .
C36 C 1.04078(9) 0.42203(13) 0.61629(8) 0.0510(4) Uani 1 1 d . . . . .
H36A H 1.0263 0.3904 0.5730 0.077 Uiso 1 1 calc R U . . .
H36B H 1.0782 0.3836 0.6434 0.077 Uiso 1 1 calc R U . . .
H36C H 1.0589 0.4871 0.6096 0.077 Uiso 1 1 calc R U . . .
C37 C 0.77296(8) 0.65966(11) 0.66923(8) 0.0469(3) Uani 1 1 d . . . . .
H37 H 0.7731 0.6200 0.7104 0.056 Uiso 1 1 calc R U . . .
C38 C 0.80419(15) 0.75764(15) 0.69121(14) 0.0878(7) Uani 1 1 d . . . . .
H38A H 0.8520 0.7489 0.7170 0.132 Uiso 1 1 calc R U . . .
H38B H 0.7739 0.7898 0.7189 0.132 Uiso 1 1 calc R U . . .
H38C H 0.8069 0.7976 0.6520 0.132 Uiso 1 1 calc R U . . .
C39 C 0.69523(11) 0.66901(19) 0.63468(11) 0.0782(6) Uani 1 1 d . . . . .
H39A H 0.6661 0.6917 0.6669 0.117 Uiso 1 1 calc R U . . .
H39B H 0.6778 0.6057 0.6171 0.117 Uiso 1 1 calc R U . . .
H39C H 0.6921 0.7157 0.5980 0.117 Uiso 1 1 calc R U . . .
C40 C 0.88292(6) 0.47290(9) 0.90015(6) 0.0292(2) Uani 1 1 d . . . . .
C41 C 0.91592(7) 0.39084(10) 0.93240(6) 0.0370(3) Uani 1 1 d . . . . .
C42 C 0.89606(10) 0.36244(12) 0.99229(7) 0.0543(4) Uani 1 1 d . . . . .
H42 H 0.9185 0.3080 1.0156 0.065 Uiso 1 1 calc R U . . .
C43 C 0.84451(12) 0.41193(15) 1.01820(8) 0.0655(5) Uani 1 1 d . . . . .
H43 H 0.8315 0.3914 1.0590 0.079 Uiso 1 1 calc R U . . .
C44 C 0.81165(10) 0.49105(15) 0.98531(9) 0.0595(5) Uani 1 1 d . . . . .
H44 H 0.7758 0.5242 1.0036 0.071 Uiso 1 1 calc R U . . .
C45 C 0.82991(7) 0.52379(11) 0.92551(7) 0.0403(3) Uani 1 1 d . . . . .
C46 C 0.97123(9) 0.33474(11) 0.90326(8) 0.0482(3) Uani 1 1 d . . . . .
H46 H 0.9597 0.3414 0.8537 0.058 Uiso 1 1 calc R U . . .
C47 C 0.97235(12) 0.22603(13) 0.91960(11) 0.0724(6) Uani 1 1 d . . . . .
H47A H 0.9917 0.2165 0.9669 0.109 Uiso 1 1 calc R U . . .
H47B H 1.0022 0.1919 0.8924 0.109 Uiso 1 1 calc R U . . .
H47C H 0.9238 0.2002 0.9100 0.109 Uiso 1 1 calc R U . . .
C48 C 1.04400(11) 0.37790(17) 0.92553(15) 0.0834(7) Uani 1 1 d . . . . .
H48A H 1.0438 0.4460 0.9116 0.125 Uiso 1 1 calc R U . . .
H48B H 1.0791 0.3418 0.9053 0.125 Uiso 1 1 calc R U . . .
H48C H 1.0563 0.3740 0.9742 0.125 Uiso 1 1 calc R U . . .
C49 C 0.79311(8) 0.61068(12) 0.88905(9) 0.0540(4) Uani 1 1 d . . . . .
H49 H 0.8145 0.6198 0.8480 0.065 Uiso 1 1 calc R U . . .
C50 C 0.80663(18) 0.70346(18) 0.92917(17) 0.1278(14) Uani 1 1 d . . . . .
H50A H 0.7840 0.7580 0.9029 0.192 Uiso 1 1 calc R U . . .
H50B H 0.8580 0.7149 0.9404 0.192 Uiso 1 1 calc R U . . .
H50C H 0.7867 0.6974 0.9702 0.192 Uiso 1 1 calc R U . . .
C51 C 0.71396(10) 0.5935(2) 0.86617(15) 0.0914(8) Uani 1 1 d . . . . .
H51A H 0.6907 0.5851 0.9051 0.137 Uiso 1 1 calc R U . . .
H51B H 0.7071 0.5351 0.8385 0.137 Uiso 1 1 calc R U . . .
H51C H 0.6932 0.6495 0.8402 0.137 Uiso 1 1 calc R U . . .
C52 C 0.63168(7) 0.09051(9) 0.52569(6) 0.0315(3) Uani 1 1 d . . . . .
H52 H 0.6269 0.0741 0.4799 0.038 Uiso 1 1 calc R U . . .
C53 C 0.65172(7) 0.02913(9) 0.57632(6) 0.0313(3) Uani 1 1 d . . . . .
H53 H 0.6628 -0.0375 0.5719 0.038 Uiso 1 1 calc R U . . .
C54 C 0.94621(7) 0.59502(10) 0.76569(7) 0.0375(3) Uani 1 1 d . . . . .
H54 H 0.9755 0.6405 0.7481 0.045 Uiso 1 1 calc R U . . .
C55 C 0.95090(7) 0.57317(10) 0.83017(6) 0.0358(3) Uani 1 1 d . . . . .
H55 H 0.9835 0.6014 0.8654 0.043 Uiso 1 1 calc R U . . .
H1 H 0.6353(8) 0.2323(12) 0.7112(9) 0.040(4) Uiso 1 1 d . . . . .
H2 H 0.7923(11) 0.3871(15) 0.7967(11) 0.062(6) 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
B1 N1 1.4111(17) . ?
B1 N4 1.4427(17) . ?
B1 N3 1.4471(16) . ?
B2 N2 1.4059(17) . ?
B2 N5 1.4381(16) . ?
B2 N6 1.4413(16) . ?
N1 C1 1.4541(16) . ?
N1 H1 0.855(17) . ?
N2 C3 1.4448(16) . ?
N2 H2 0.85(2) . ?
N3 C52 1.4105(15) . ?
N3 C4 1.4322(15) . ?
N4 C53 1.4022(15) . ?
N4 C16 1.4318(15) . ?
N5 C54 1.4090(15) . ?
N5 C28 1.4299(15) . ?
N6 C55 1.3994(15) . ?
N6 C40 1.4268(15) . ?
C1 C2 1.5186(17) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.5259(18) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.4033(16) . ?
C4 C9 1.4089(17) . ?
C5 C6 1.3995(18) . ?
C5 C10 1.5173(18) . ?
C6 C7 1.376(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.3917(18) . ?
C8 H8 0.9500 . ?
C9 C13 1.5205(17) . ?
C10 C11 1.5252(19) . ?
C10 C12 1.526(2) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.5246(19) . ?
C13 C15 1.5248(19) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.4006(17) . ?
C16 C17 1.4033(17) . ?
C17 C18 1.3940(18) . ?
C17 C22 1.5171(19) . ?
C18 C19 1.379(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.3820(19) . ?
C19 H19 0.9500 . ?
C20 C21 1.3963(17) . ?
C20 H20 0.9500 . ?
C21 C25 1.5196(16) . ?
C22 C23 1.523(3) . ?
C22 C24 1.528(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.523(2) . ?
C25 C26 1.525(2) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.4010(18) . ?
C28 C33 1.4045(18) . ?
C29 C30 1.3958(18) . ?
C29 C34 1.5164(19) . ?
C30 C31 1.380(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.379(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.3957(19) . ?
C32 H32 0.9500 . ?
C33 C37 1.518(2) . ?
C34 C36 1.528(2) . ?
C34 C35 1.533(2) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.513(3) . ?
C37 C39 1.535(2) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C45 1.3998(18) . ?
C40 C41 1.4024(18) . ?
C41 C42 1.3937(19) . ?
C41 C46 1.509(2) . ?
C42 C43 1.374(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.374(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.398(2) . ?
C44 H44 0.9500 . ?
C45 C49 1.517(2) . ?
C46 C48 1.508(3) . ?
C46 C47 1.534(2) . ?
C46 H46 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.516(3) . ?
C49 C51 1.521(3) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.3387(18) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C55 1.3360(18) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 B1 N4 125.24(11) . . ?
N1 B1 N3 129.92(11) . . ?
N4 B1 N3 104.84(10) . . ?
N2 B2 N5 131.83(11) . . ?
N2 B2 N6 123.43(11) . . ?
N5 B2 N6 104.72(10) . . ?
B1 N1 C1 127.71(11) . . ?
B1 N1 H1 117.1(11) . . ?
C1 N1 H1 114.7(11) . . ?
B2 N2 C3 131.14(11) . . ?
B2 N2 H2 116.9(14) . . ?
C3 N2 H2 111.8(14) . . ?
C52 N3 C4 120.94(9) . . ?
C52 N3 B1 107.43(10) . . ?
C4 N3 B1 131.39(10) . . ?
C53 N4 C16 122.19(10) . . ?
C53 N4 B1 108.19(10) . . ?
C16 N4 B1 129.20(10) . . ?
C54 N5 C28 120.80(10) . . ?
C54 N5 B2 107.71(10) . . ?
C28 N5 B2 131.48(10) . . ?
C55 N6 C40 124.45(10) . . ?
C55 N6 B2 108.26(10) . . ?
C40 N6 B2 126.10(10) . . ?
N1 C1 C2 111.03(11) . . ?
N1 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
C1 C2 C3 112.91(10) . . ?
C1 C2 H2A 109.0 . . ?
C3 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
C3 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
N2 C3 C2 111.96(10) . . ?
N2 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 . . ?
N2 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C5 C4 C9 121.26(11) . . ?
C5 C4 N3 119.50(11) . . ?
C9 C4 N3 119.23(10) . . ?
C6 C5 C4 118.11(12) . . ?
C6 C5 C10 119.53(11) . . ?
C4 C5 C10 122.35(11) . . ?
C7 C6 C5 121.12(13) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C8 120.20(13) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C9 121.09(13) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C4 118.19(12) . . ?
C8 C9 C13 121.02(12) . . ?
C4 C9 C13 120.72(11) . . ?
C5 C10 C11 111.54(11) . . ?
C5 C10 C12 111.00(12) . . ?
C11 C10 C12 110.52(12) . . ?
C5 C10 H10 107.9 . . ?
C11 C10 H10 107.9 . . ?
C12 C10 H10 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C14 113.98(12) . . ?
C9 C13 C15 109.43(11) . . ?
C14 C13 C15 109.72(11) . . ?
C9 C13 H13 107.8 . . ?
C14 C13 H13 107.8 . . ?
C15 C13 H13 107.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 121.46(11) . . ?
C21 C16 N4 119.49(10) . . ?
C17 C16 N4 119.05(11) . . ?
C18 C17 C16 118.26(12) . . ?
C18 C17 C22 119.73(12) . . ?
C16 C17 C22 121.98(12) . . ?
C19 C18 C17 121.05(12) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 120.03(12) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C21 121.15(12) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C16 118.06(11) . . ?
C20 C21 C25 120.05(11) . . ?
C16 C21 C25 121.85(11) . . ?
C17 C22 C23 109.61(14) . . ?
C17 C22 C24 112.99(15) . . ?
C23 C22 C24 111.38(17) . . ?
C17 C22 H22 107.5 . . ?
C23 C22 H22 107.5 . . ?
C24 C22 H22 107.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C27 112.81(11) . . ?
C21 C25 C26 110.06(11) . . ?
C27 C25 C26 109.88(12) . . ?
C21 C25 H25 108.0 . . ?
C27 C25 H25 108.0 . . ?
C26 C25 H25 108.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 121.97(11) . . ?
C29 C28 N5 118.89(11) . . ?
C33 C28 N5 119.14(11) . . ?
C30 C29 C28 118.08(12) . . ?
C30 C29 C34 121.23(12) . . ?
C28 C29 C34 120.61(11) . . ?
C31 C30 C29 120.61(13) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C32 C31 C30 120.66(12) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 121.03(13) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C32 C33 C28 117.62(13) . . ?
C32 C33 C37 121.43(13) . . ?
C28 C33 C37 120.95(12) . . ?
C29 C34 C36 113.94(12) . . ?
C29 C34 C35 109.45(12) . . ?
C36 C34 C35 110.40(13) . . ?
C29 C34 H34 107.6 . . ?
C36 C34 H34 107.6 . . ?
C35 C34 H34 107.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C33 110.75(14) . . ?
C38 C37 C39 111.22(18) . . ?
C33 C37 C39 113.11(15) . . ?
C38 C37 H37 107.1 . . ?
C33 C37 H37 107.1 . . ?
C39 C37 H37 107.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C45 C40 C41 121.75(12) . . ?
C45 C40 N6 118.62(12) . . ?
C41 C40 N6 119.52(11) . . ?
C42 C41 C40 118.00(14) . . ?
C42 C41 C46 120.84(14) . . ?
C40 C41 C46 121.15(12) . . ?
C43 C42 C41 121.05(16) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C42 C43 C44 120.24(14) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C43 C44 C45 121.38(16) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 H44 119.3 . . ?
C44 C45 C40 117.56(15) . . ?
C44 C45 C49 121.24(14) . . ?
C40 C45 C49 121.20(13) . . ?
C48 C46 C41 110.43(14) . . ?
C48 C46 C47 109.99(16) . . ?
C41 C46 C47 113.58(15) . . ?
C48 C46 H46 107.5 . . ?
C41 C46 H46 107.5 . . ?
C47 C46 H46 107.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C45 112.32(16) . . ?
C50 C49 C51 111.42(19) . . ?
C45 C49 C51 112.33(17) . . ?
C50 C49 H49 106.8 . . ?
C45 C49 H49 106.8 . . ?
C51 C49 H49 106.8 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 N3 109.97(10) . . ?
C53 C52 H52 125.0 . . ?
N3 C52 H52 125.0 . . ?
C52 C53 N4 109.57(11) . . ?
C52 C53 H53 125.2 . . ?
N4 C53 H53 125.2 . . ?
C55 C54 N5 109.82(11) . . ?
C55 C54 H54 125.1 . . ?
N5 C54 H54 125.1 . . ?
C54 C55 N6 109.47(11) . . ?
C54 C55 H55 125.3 . . ?
N6 C55 H55 125.3 . . ?

_refine_diff_density_max         0.427
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.037

####################################################################### 
# 
# 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_(L2)Ge(C5H4NO)(OH)
_database_code_depnum_ccdc_archive 'CCDC 1921780'
loop_
_audit_author_name
_audit_author_address
'Simon Aldridge'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2019-06-09 deposited with the CCDC.	2019-07-18 downloaded from the CCDC.
;
#==============================================================================
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3

_oxford_structure_analysis_title 195rgek17
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H83 B2 Ge N7 O2, 0.5(C5 H12)'
_chemical_formula_sum            'C62.50 H89 B2 Ge N7 O2'
_chemical_formula_weight         1064.61

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'
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'
Ge Ge -1.0885 0.8855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x, -y+1/2, z'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x, y-1/2, -z'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x+1/2, y, -z+1/2'
'-y+1/4, x+1/4, -z+1/4'

_cell_length_a                   42.2093(12)
_cell_length_b                   42.2093(12)
_cell_length_c                   13.8670(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     24705.8(17)
_cell_formula_units_Z            16
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6539
_cell_measurement_theta_min      3.9170
_cell_measurement_theta_max      75.1520

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_F_000             9136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.021
_shelx_estimated_absorpt_T_min   0.887
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.94794
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5035
_diffrn_reflns_number            35614
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.956
_diffrn_reflns_theta_max         76.416
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12758
_reflns_number_gt                9904
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0797P)²+29.0843P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12758
_refine_ls_number_parameters     748
_refine_ls_number_restraints     139
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1527
_refine_ls_wR_factor_gt          0.1384
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.32190(2) 0.35278(2) 0.51877(2) 0.02369(9) Uani 1 1 d . . . . .
O1 O 0.30275(4) 0.31723(4) 0.48563(14) 0.0360(4) Uani 1 1 d . . . . .
H1 H 0.316273 0.304076 0.466334 0.043 Uiso 1 1 calc R U . . .
O2 O 0.35719(7) 0.40916(6) 0.4911(2) 0.0678(8) Uani 1 1 d . . . . .
N1 N 0.34869(5) 0.34712(5) 0.62141(15) 0.0287(4) Uani 1 1 d . . . . .
N2 N 0.28968(4) 0.37763(4) 0.55992(13) 0.0230(4) Uani 1 1 d . . . . .
N3 N 0.37313(5) 0.29102(5) 0.59332(16) 0.0335(5) Uani 1 1 d . . . . .
N4 N 0.38180(6) 0.31357(5) 0.74147(17) 0.0384(5) Uani 1 1 d . . . . .
N5 N 0.23028(4) 0.37368(5) 0.59715(14) 0.0249(4) Uani 1 1 d . . . . .
N6 N 0.24277(4) 0.37355(5) 0.43768(14) 0.0250(4) Uani 1 1 d . . . . .
N7 N 0.35655(7) 0.39566(7) 0.4075(2) 0.0532(7) Uani 1 1 d . . . . .
C1 C 0.34945(7) 0.37570(6) 0.6846(2) 0.0393(6) Uani 1 1 d . . . . .
H1A H 0.360457 0.392964 0.649774 0.047 Uiso 1 1 calc R U . . .
H1B H 0.362077 0.370717 0.742822 0.047 Uiso 1 1 calc R U . . .
C2 C 0.31723(7) 0.38760(6) 0.71615(18) 0.0350(5) Uani 1 1 d . . . . .
H2A H 0.305307 0.369831 0.745388 0.042 Uiso 1 1 calc R U . . .
H2B H 0.320144 0.403998 0.766418 0.042 Uiso 1 1 calc R U . . .
C3 C 0.29786(6) 0.40143(5) 0.63454(17) 0.0265(5) Uani 1 1 d . . . . .
H3A H 0.278092 0.410527 0.661143 0.032 Uiso 1 1 calc R U . . .
H3B H 0.309974 0.418856 0.604124 0.032 Uiso 1 1 calc R U . . .
C4 C 0.37089(7) 0.28330(6) 0.4928(2) 0.0353(6) Uani 1 1 d . . . . .
C5 C 0.34907(7) 0.26031(6) 0.4622(2) 0.0378(6) Uani 1 1 d . . . . .
C6 C 0.34766(9) 0.25303(7) 0.3638(2) 0.0481(7) Uani 1 1 d . . . . .
H6 H 0.332809 0.237768 0.341681 0.058 Uiso 1 1 calc R U . . .
C7 C 0.36750(10) 0.26766(8) 0.2985(2) 0.0560(9) Uani 1 1 d . . . . .
H7 H 0.365987 0.262791 0.231784 0.067 Uiso 1 1 calc R U . . .
C8 C 0.38957(10) 0.28940(9) 0.3304(3) 0.0582(9) Uani 1 1 d . . . . .
H8 H 0.403405 0.299055 0.285064 0.070 Uiso 1 1 calc R U . . .
C9 C 0.39204(8) 0.29753(7) 0.4274(2) 0.0479(7) Uani 1 1 d . . . . .
C10 C 0.4160(2) 0.3230(2) 0.4602(8) 0.053(2) Uani 0.615(13) 1 d D . P A 1
H10 H 0.406813 0.335336 0.515053 0.064 Uiso 0.615(13) 1 calc R U P A 1
C10A C 0.4229(3) 0.3138(3) 0.4640(11) 0.042(3) Uani 0.385(13) 1 d D . P A 2
H10A H 0.422776 0.311870 0.535825 0.051 Uiso 0.385(13) 1 calc R U P A 2
C11 C 0.44467(18) 0.3041(2) 0.4955(7) 0.077(3) Uani 0.615(13) 1 d D . P A 1
H11A H 0.452543 0.290613 0.443054 0.116 Uiso 0.615(13) 1 calc R U P A 1
H11B H 0.438425 0.290747 0.550160 0.116 Uiso 0.615(13) 1 calc R U P A 1
H11C H 0.461417 0.318694 0.515738 0.116 Uiso 0.615(13) 1 calc R U P A 1
C11A C 0.4545(3) 0.3006(3) 0.4295(14) 0.094(6) Uani 0.385(13) 1 d D . P A 2
H11D H 0.455188 0.300965 0.358846 0.142 Uiso 0.385(13) 1 calc R U P A 2
H11E H 0.456912 0.278767 0.452258 0.142 Uiso 0.385(13) 1 calc R U P A 2
H11F H 0.471790 0.313627 0.455176 0.142 Uiso 0.385(13) 1 calc R U P A 2
C12 C 0.42635(16) 0.34563(17) 0.3807(7) 0.063(2) Uani 0.615(13) 1 d D . P A 1
H12A H 0.440696 0.361596 0.407715 0.095 Uiso 0.615(13) 1 calc R U P A 1
H12B H 0.407710 0.356134 0.353302 0.095 Uiso 0.615(13) 1 calc R U P A 1
H12C H 0.437342 0.333745 0.330078 0.095 Uiso 0.615(13) 1 calc R U P A 1
C12A C 0.4204(3) 0.3491(2) 0.4413(13) 0.069(4) Uani 0.385(13) 1 d D . P A 2
H12D H 0.439599 0.359896 0.463699 0.103 Uiso 0.385(13) 1 calc R U P A 2
H12E H 0.401884 0.358007 0.474050 0.103 Uiso 0.385(13) 1 calc R U P A 2
H12F H 0.418204 0.352016 0.371491 0.103 Uiso 0.385(13) 1 calc R U P A 2
C13 C 0.32823(8) 0.24213(6) 0.5328(2) 0.0419(6) Uani 1 1 d . . . . .
H13 H 0.328592 0.253510 0.596003 0.050 Uiso 1 1 calc R U . . .
C14 C 0.34165(10) 0.20855(8) 0.5484(3) 0.0645(10) Uani 1 1 d . . . . .
H14A H 0.341021 0.196814 0.487439 0.097 Uiso 1 1 calc R U . . .
H14B H 0.328851 0.197444 0.596722 0.097 Uiso 1 1 calc R U . . .
H14C H 0.363599 0.210032 0.570965 0.097 Uiso 1 1 calc R U . . .
C15 C 0.29367(8) 0.23956(7) 0.4994(3) 0.0519(8) Uani 1 1 d . . . . .
H15A H 0.285246 0.260811 0.487014 0.078 Uiso 1 1 calc R U . . .
H15B H 0.281051 0.229288 0.549853 0.078 Uiso 1 1 calc R U . . .
H15C H 0.292633 0.226954 0.440194 0.078 Uiso 1 1 calc R U . . .
C16 C 0.39058(8) 0.27022(7) 0.6522(2) 0.0464(7) Uani 1 1 d . . . . .
H16 H 0.397635 0.249746 0.633540 0.056 Uiso 1 1 calc R U . . .
C17 C 0.39574(8) 0.28344(7) 0.7378(2) 0.0483(7) Uani 1 1 d . . . . .
H17 H 0.407203 0.273858 0.789068 0.058 Uiso 1 1 calc R U . . .
C18 C 0.38942(8) 0.33384(7) 0.8215(2) 0.0472(7) Uani 1 1 d . . . . .
C19 C 0.41676(9) 0.35261(8) 0.8165(3) 0.0589(9) Uani 1 1 d . . . . .
C20 C 0.42344(13) 0.37336(11) 0.8926(4) 0.0822(13) Uani 1 1 d . U . . .
H20 H 0.442048 0.386002 0.890652 0.099 Uiso 1 1 calc R U . . .
C21 C 0.40360(16) 0.37551(15) 0.9686(4) 0.1008(14) Uani 1 1 d . U . . .
H21 H 0.408390 0.389657 1.019833 0.121 Uiso 1 1 calc R U . . .
C22 C 0.37597(16) 0.35707(14) 0.9727(4) 0.0968(13) Uani 1 1 d . U . . .
H22 H 0.361749 0.359637 1.025172 0.116 Uiso 1 1 calc R U . . .
C23 C 0.36906(13) 0.33489(11) 0.9003(3) 0.0764(11) Uani 1 1 d D U . . .
C24 C 0.3377(2) 0.3153(2) 0.9007(7) 0.0753(17) Uani 0.669(15) 1 d D U P B 1
H24 H 0.330268 0.312636 0.832713 0.090 Uiso 0.669(15) 1 calc R U P B 1
C24A C 0.3447(4) 0.3109(5) 0.9186(12) 0.078(2) Uani 0.331(15) 1 d D U P B 2
H24A H 0.342153 0.298593 0.857570 0.094 Uiso 0.331(15) 1 calc R U P B 2
C25 C 0.3457(2) 0.28271(17) 0.9425(8) 0.092(2) Uani 0.669(15) 1 d D U P B 1
H25A H 0.350499 0.284802 1.011312 0.139 Uiso 0.669(15) 1 calc R U P B 1
H25B H 0.364102 0.273923 0.908805 0.139 Uiso 0.669(15) 1 calc R U P B 1
H25C H 0.327507 0.268516 0.934090 0.139 Uiso 0.669(15) 1 calc R U P B 1
C25A C 0.3538(4) 0.2872(3) 0.9975(14) 0.088(3) Uani 0.331(15) 1 d D U P B 2
H25D H 0.374142 0.277292 0.981191 0.132 Uiso 0.331(15) 1 calc R U P B 2
H25E H 0.337435 0.270779 1.002214 0.132 Uiso 0.331(15) 1 calc R U P B 2
H25F H 0.355683 0.298202 1.059360 0.132 Uiso 0.331(15) 1 calc R U P B 2
C26 C 0.3119(2) 0.3313(2) 0.9588(7) 0.079(2) Uani 0.669(15) 1 d D U P B 1
H26A H 0.293979 0.316708 0.966491 0.118 Uiso 0.669(15) 1 calc R U P B 1
H26B H 0.304763 0.350421 0.925132 0.118 Uiso 0.669(15) 1 calc R U P B 1
H26C H 0.320143 0.337071 1.022476 0.118 Uiso 0.669(15) 1 calc R U P B 1
C26A C 0.3123(2) 0.3252(5) 0.9423(16) 0.080(3) Uani 0.331(15) 1 d D U P B 2
H26D H 0.310523 0.328348 1.012084 0.120 Uiso 0.331(15) 1 calc R U P B 2
H26E H 0.295578 0.310774 0.920501 0.120 Uiso 0.331(15) 1 calc R U P B 2
H26F H 0.310038 0.345631 0.909376 0.120 Uiso 0.331(15) 1 calc R U P B 2
C27 C 0.43836(10) 0.35157(11) 0.7317(4) 0.0800(13) Uani 1 1 d . U . . .
H27 H 0.428528 0.337363 0.682382 0.096 Uiso 1 1 calc R U . . .
C28 C 0.44341(14) 0.38376(15) 0.6852(5) 0.1107(19) Uani 1 1 d . U . . .
H28A H 0.423444 0.391139 0.656998 0.166 Uiso 1 1 calc R U . . .
H28B H 0.459487 0.381982 0.634530 0.166 Uiso 1 1 calc R U . . .
H28C H 0.450550 0.398916 0.734137 0.166 Uiso 1 1 calc R U . . .
C29 C 0.47014(14) 0.33718(15) 0.7603(6) 0.122(2) Uani 1 1 d . U . . .
H29A H 0.479357 0.349470 0.813278 0.183 Uiso 1 1 calc R U . . .
H29B H 0.484507 0.337600 0.704801 0.183 Uiso 1 1 calc R U . . .
H29C H 0.466968 0.315226 0.781158 0.183 Uiso 1 1 calc R U . . .
C30 C 0.22976(5) 0.37004(6) 0.69972(16) 0.0258(4) Uani 1 1 d . . . . .
C31 C 0.23650(7) 0.34028(6) 0.73974(19) 0.0335(5) Uani 1 1 d . . . . .
C32 C 0.23552(8) 0.33732(7) 0.8398(2) 0.0464(7) Uani 1 1 d . . . . .
H32 H 0.239948 0.317341 0.868359 0.056 Uiso 1 1 calc R U . . .
C33 C 0.22826(8) 0.36280(8) 0.8986(2) 0.0494(8) Uani 1 1 d . . . . .
H33 H 0.227824 0.360240 0.966608 0.059 Uiso 1 1 calc R U . . .
C34 C 0.22168(7) 0.39176(7) 0.85842(19) 0.0416(6) Uani 1 1 d . . . . .
H34 H 0.216681 0.409157 0.899120 0.050 Uiso 1 1 calc R U . . .
C35 C 0.22222(6) 0.39603(6) 0.75824(18) 0.0313(5) Uani 1 1 d . . . . .
C36 C 0.21408(8) 0.42804(7) 0.7159(2) 0.0420(7) Uani 1 1 d . . . . .
H36 H 0.220872 0.428072 0.646849 0.050 Uiso 1 1 calc R U . . .
C37 C 0.23109(9) 0.45516(7) 0.7669(3) 0.0570(9) Uani 1 1 d . . . . .
H37A H 0.223669 0.456579 0.833717 0.086 Uiso 1 1 calc R U . . .
H37B H 0.226564 0.475102 0.733408 0.086 Uiso 1 1 calc R U . . .
H37C H 0.253975 0.451241 0.766302 0.086 Uiso 1 1 calc R U . . .
C38 C 0.17823(8) 0.43309(8) 0.7187(2) 0.0523(8) Uani 1 1 d . . . . .
H38A H 0.167744 0.416381 0.681448 0.078 Uiso 1 1 calc R U . . .
H38B H 0.173096 0.453791 0.690775 0.078 Uiso 1 1 calc R U . . .
H38C H 0.170867 0.432342 0.785697 0.078 Uiso 1 1 calc R U . . .
C39 C 0.24399(8) 0.31174(6) 0.6768(2) 0.0438(7) Uani 1 1 d . . . . .
H39 H 0.250495 0.319844 0.611963 0.053 Uiso 1 1 calc R U . . .
C40 C 0.27094(9) 0.29189(8) 0.7155(3) 0.0568(8) Uani 1 1 d . . . . .
H40A H 0.289775 0.305206 0.723553 0.085 Uiso 1 1 calc R U . . .
H40B H 0.275637 0.274737 0.670025 0.085 Uiso 1 1 calc R U . . .
H40C H 0.264896 0.282854 0.777909 0.085 Uiso 1 1 calc R U . . .
C41 C 0.21434(11) 0.29163(9) 0.6628(4) 0.0720(12) Uani 1 1 d . . . . .
H41A H 0.206533 0.284522 0.725725 0.108 Uiso 1 1 calc R U . . .
H41B H 0.219475 0.273157 0.622916 0.108 Uiso 1 1 calc R U . . .
H41C H 0.197967 0.304274 0.630731 0.108 Uiso 1 1 calc R U . . .
C42 C 0.20236(6) 0.37190(6) 0.54292(18) 0.0313(5) Uani 1 1 d . . . . .
H42 H 0.181535 0.370909 0.568714 0.038 Uiso 1 1 calc R U . . .
C43 C 0.20966(6) 0.37181(6) 0.44886(18) 0.0311(5) Uani 1 1 d . . . . .
H43 H 0.194768 0.370734 0.397588 0.037 Uiso 1 1 calc R U . . .
C44 C 0.25541(5) 0.37564(5) 0.34206(16) 0.0255(4) Uani 1 1 d . . . . .
C45 C 0.26927(6) 0.40403(6) 0.31029(17) 0.0275(5) Uani 1 1 d . . . . .
C46 C 0.27836(7) 0.40606(6) 0.21394(19) 0.0372(6) Uani 1 1 d . . . . .
H46 H 0.288031 0.424961 0.191183 0.045 Uiso 1 1 calc R U . . .
C47 C 0.27360(8) 0.38110(7) 0.15044(19) 0.0436(7) Uani 1 1 d . . . . .
H47 H 0.279179 0.383274 0.084400 0.052 Uiso 1 1 calc R U . . .
C48 C 0.26078(7) 0.35321(7) 0.18352(19) 0.0406(6) Uani 1 1 d . . . . .
H48 H 0.258090 0.335975 0.140214 0.049 Uiso 1 1 calc R U . . .
C49 C 0.25165(7) 0.34979(6) 0.27983(18) 0.0333(5) Uani 1 1 d . . . . .
C50 C 0.23791(9) 0.31837(7) 0.3127(2) 0.0489(8) Uani 1 1 d . . . . .
H50 H 0.235273 0.319302 0.384351 0.059 Uiso 1 1 calc R U . . .
C51 C 0.20523(11) 0.31266(10) 0.2682(3) 0.0715(12) Uani 1 1 d . . . . .
H51A H 0.191272 0.330523 0.283429 0.107 Uiso 1 1 calc R U . . .
H51B H 0.196186 0.293105 0.294484 0.107 Uiso 1 1 calc R U . . .
H51C H 0.207312 0.310698 0.198028 0.107 Uiso 1 1 calc R U . . .
C52 C 0.25997(12) 0.29106(7) 0.2898(3) 0.0669(11) Uani 1 1 d . . . . .
H52A H 0.262919 0.289617 0.219805 0.100 Uiso 1 1 calc R U . . .
H52B H 0.250747 0.271260 0.313739 0.100 Uiso 1 1 calc R U . . .
H52C H 0.280502 0.294639 0.320900 0.100 Uiso 1 1 calc R U . . .
C53 C 0.27332(6) 0.43220(6) 0.37808(18) 0.0315(5) Uani 1 1 d . . . . .
H53 H 0.281386 0.423645 0.440695 0.038 Uiso 1 1 calc R U . . .
C54 C 0.24186(8) 0.44811(8) 0.3990(3) 0.0518(8) Uani 1 1 d . . . . .
H54A H 0.233524 0.457530 0.339627 0.078 Uiso 1 1 calc R U . . .
H54B H 0.244909 0.464720 0.447510 0.078 Uiso 1 1 calc R U . . .
H54C H 0.226815 0.432352 0.423462 0.078 Uiso 1 1 calc R U . . .
C55 C 0.29724(8) 0.45665(7) 0.3437(2) 0.0458(7) Uani 1 1 d . . . . .
H55A H 0.317149 0.446046 0.326967 0.069 Uiso 1 1 calc R U . . .
H55B H 0.301095 0.472098 0.395098 0.069 Uiso 1 1 calc R U . . .
H55C H 0.288880 0.467574 0.286716 0.069 Uiso 1 1 calc R U . . .
C56 C 0.34137(6) 0.36754(8) 0.3990(2) 0.0421(7) Uani 1 1 d . . . . .
C57 C 0.33975(9) 0.35269(13) 0.3107(2) 0.0715(13) Uani 1 1 d . . . . .
H57 H 0.329054 0.333007 0.304166 0.086 Uiso 1 1 calc R U . . .
C58 C 0.35411(12) 0.36706(18) 0.2305(3) 0.1011(16) Uani 1 1 d . U . . .
H58 H 0.353325 0.357137 0.169026 0.121 Uiso 1 1 calc R U . . .
C59 C 0.36931(11) 0.39562(16) 0.2418(3) 0.0933(14) Uani 1 1 d . U . . .
H59 H 0.378961 0.405580 0.187819 0.112 Uiso 1 1 calc R U . . .
C60 C 0.37057(9) 0.40960(13) 0.3296(3) 0.0812(13) Uani 1 1 d . U . . .
H60 H 0.381287 0.429240 0.336986 0.097 Uiso 1 1 calc R U . . .
C61 C 0.5564(2) 0.3056(2) 0.6629(8) 0.091(3) Uiso 0.5 1 d D U P C -1
H61A H 0.579176 0.301493 0.669242 0.136 Uiso 0.5 1 calc R U P C -1
H61B H 0.552507 0.328440 0.668720 0.136 Uiso 0.5 1 calc R U P C -1
H61C H 0.549098 0.298251 0.599681 0.136 Uiso 0.5 1 calc R U P C -1
C62 C 0.5398(4) 0.2893(4) 0.7366(9) 0.147(4) Uiso 0.5 1 d D U P C -1
H62A H 0.526883 0.305772 0.768930 0.176 Uiso 0.5 1 calc R U P C -1
H62B H 0.556236 0.283073 0.783777 0.176 Uiso 0.5 1 calc R U P C -1
C63 C 0.5194(4) 0.2625(4) 0.7292(11) 0.153(4) Uiso 0.5 1 d D U P C -1
H63A H 0.506595 0.262527 0.788909 0.184 Uiso 0.5 1 calc R U P C -1
H63B H 0.533497 0.243772 0.733624 0.184 Uiso 0.5 1 calc R U P C -1
C64 C 0.4978(5) 0.2557(5) 0.6531(10) 0.168(5) Uiso 0.5 1 d D U P C -1
H64A H 0.510240 0.252751 0.593192 0.202 Uiso 0.5 1 calc R U P C -1
H64B H 0.484244 0.274549 0.643562 0.202 Uiso 0.5 1 calc R U P C -1
C65 C 0.4761(4) 0.2269(4) 0.6645(12) 0.141(5) Uiso 0.5 1 d D U P C -1
H65A H 0.487189 0.207832 0.642635 0.212 Uiso 0.5 1 calc R U P C -1
H65B H 0.456922 0.229972 0.625632 0.212 Uiso 0.5 1 calc R U P C -1
H65C H 0.470200 0.224514 0.732445 0.212 Uiso 0.5 1 calc R U P C -1
B1 B 0.36638(7) 0.31955(6) 0.6484(2) 0.0299(5) Uani 1 1 d . . . . .
B2 B 0.25703(6) 0.37474(6) 0.53241(18) 0.0224(5) Uani 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 1.7657(17) . ?
Ge1 N2 1.8099(18) . ?
Ge1 N1 1.833(2) . ?
Ge1 C56 1.955(3) . ?
O2 N7 1.292(4) . ?
N1 B1 1.432(3) . ?
N1 C1 1.492(3) . ?
N2 B2 1.435(3) . ?
N2 C3 1.483(3) . ?
N3 C16 1.407(3) . ?
N3 C4 1.435(3) . ?
N3 B1 1.454(3) . ?
N4 C17 1.402(3) . ?
N4 C18 1.437(4) . ?
N4 B1 1.467(4) . ?
N5 C42 1.400(3) . ?
N5 C30 1.431(3) . ?
N5 B2 1.443(3) . ?
N6 C43 1.408(3) . ?
N6 C44 1.432(3) . ?
N6 B2 1.446(3) . ?
N7 C56 1.354(5) . ?
N7 C60 1.366(4) . ?
C1 C2 1.514(4) . ?
C2 C3 1.513(3) . ?
C4 C5 1.404(4) . ?
C4 C9 1.407(4) . ?
C5 C6 1.400(4) . ?
C5 C13 1.523(4) . ?
C6 C7 1.380(5) . ?
C7 C8 1.380(6) . ?
C8 C9 1.392(5) . ?
C9 C10 1.543(12) . ?
C9 C10A 1.556(16) . ?
C10 C12 1.523(7) . ?
C10 C11 1.532(6) . ?
C10A C11A 1.525(7) . ?
C10A C12A 1.525(7) . ?
C13 C15 1.534(5) . ?
C13 C14 1.542(4) . ?
C16 C17 1.330(4) . ?
C18 C23 1.392(6) . ?
C18 C19 1.401(5) . ?
C19 C20 1.400(5) . ?
C19 C27 1.488(7) . ?
C20 C21 1.349(8) . ?
C21 C22 1.404(8) . ?
C22 C23 1.403(6) . ?
C23 C24A 1.46(2) . ?
C23 C24 1.559(12) . ?
C24 C26 1.516(6) . ?
C24 C25 1.531(7) . ?
C24A C26A 1.531(8) . ?
C24A C25A 1.533(8) . ?
C27 C28 1.519(7) . ?
C27 C29 1.525(7) . ?
C30 C35 1.401(3) . ?
C30 C31 1.402(3) . ?
C31 C32 1.394(4) . ?
C31 C39 1.521(4) . ?
C32 C33 1.384(4) . ?
C33 C34 1.371(4) . ?
C34 C35 1.401(4) . ?
C35 C36 1.512(4) . ?
C36 C37 1.525(5) . ?
C36 C38 1.529(5) . ?
C39 C40 1.512(5) . ?
C39 C41 1.524(5) . ?
C42 C43 1.340(4) . ?
C44 C49 1.400(3) . ?
C44 C45 1.404(3) . ?
C45 C46 1.393(3) . ?
C45 C53 1.525(3) . ?
C46 C47 1.388(4) . ?
C47 C48 1.374(4) . ?
C48 C49 1.398(4) . ?
C49 C50 1.517(4) . ?
C50 C52 1.516(5) . ?
C50 C51 1.531(5) . ?
C53 C54 1.516(4) . ?
C53 C55 1.521(4) . ?
C56 C57 1.377(5) . ?
C57 C58 1.405(6) . ?
C58 C59 1.375(9) . ?
C59 C60 1.354(8) . ?
C61 C62 1.419(7) . ?
C62 C63 1.425(7) . ?
C63 C64 1.425(7) . ?
C64 C65 1.529(8) . ?

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 103.33(8) . . ?
O1 Ge1 N1 111.94(9) . . ?
N2 Ge1 N1 107.12(9) . . ?
O1 Ge1 C56 104.02(12) . . ?
N2 Ge1 C56 113.53(10) . . ?
N1 Ge1 C56 116.21(11) . . ?
B1 N1 C1 119.5(2) . . ?
B1 N1 Ge1 129.09(17) . . ?
C1 N1 Ge1 111.33(15) . . ?
B2 N2 C3 117.83(18) . . ?
B2 N2 Ge1 126.05(15) . . ?
C3 N2 Ge1 115.94(14) . . ?
C16 N3 C4 117.2(2) . . ?
C16 N3 B1 108.3(2) . . ?
C4 N3 B1 133.3(2) . . ?
C17 N4 C18 118.3(2) . . ?
C17 N4 B1 108.1(2) . . ?
C18 N4 B1 132.5(2) . . ?
C42 N5 C30 121.02(19) . . ?
C42 N5 B2 109.03(19) . . ?
C30 N5 B2 129.3(2) . . ?
C43 N6 C44 118.35(19) . . ?
C43 N6 B2 108.36(19) . . ?
C44 N6 B2 133.17(19) . . ?
O2 N7 C56 118.4(3) . . ?
O2 N7 C60 120.7(4) . . ?
C56 N7 C60 120.9(4) . . ?
N1 C1 C2 114.8(2) . . ?
C3 C2 C1 113.4(2) . . ?
N2 C3 C2 112.73(18) . . ?
C5 C4 C9 121.1(3) . . ?
C5 C4 N3 119.6(3) . . ?
C9 C4 N3 119.2(3) . . ?
C6 C5 C4 118.3(3) . . ?
C6 C5 C13 119.4(3) . . ?
C4 C5 C13 122.2(3) . . ?
C7 C6 C5 121.1(3) . . ?
C6 C7 C8 119.8(3) . . ?
C7 C8 C9 121.6(3) . . ?
C8 C9 C4 118.0(3) . . ?
C8 C9 C10 120.3(5) . . ?
C4 C9 C10 121.5(4) . . ?
C8 C9 C10A 119.1(5) . . ?
C4 C9 C10A 120.6(5) . . ?
C12 C10 C11 109.3(5) . . ?
C12 C10 C9 114.4(8) . . ?
C11 C10 C9 104.4(6) . . ?
C11A C10A C12A 110.6(7) . . ?
C11A C10A C9 118.0(10) . . ?
C12A C10A C9 107.9(9) . . ?
C5 C13 C15 113.0(3) . . ?
C5 C13 C14 110.0(3) . . ?
C15 C13 C14 109.1(3) . . ?
C17 C16 N3 110.0(2) . . ?
C16 C17 N4 110.1(3) . . ?
C23 C18 C19 121.9(3) . . ?
C23 C18 N4 119.2(3) . . ?
C19 C18 N4 118.9(3) . . ?
C20 C19 C18 118.9(4) . . ?
C20 C19 C27 119.4(4) . . ?
C18 C19 C27 121.8(3) . . ?
C21 C20 C19 120.4(5) . . ?
C20 C21 C22 120.7(5) . . ?
C23 C22 C21 120.9(5) . . ?
C18 C23 C22 117.0(5) . . ?
C18 C23 C24A 123.2(8) . . ?
C22 C23 C24A 118.9(8) . . ?
C18 C23 C24 120.6(4) . . ?
C22 C23 C24 121.9(5) . . ?
C26 C24 C25 110.9(5) . . ?
C26 C24 C23 112.1(8) . . ?
C25 C24 C23 107.0(7) . . ?
C23 C24A C26A 113.1(13) . . ?
C23 C24A C25A 113.6(13) . . ?
C26A C24A C25A 109.2(7) . . ?
C19 C27 C28 113.3(4) . . ?
C19 C27 C29 110.2(5) . . ?
C28 C27 C29 110.1(4) . . ?
C35 C30 C31 121.2(2) . . ?
C35 C30 N5 119.7(2) . . ?
C31 C30 N5 119.1(2) . . ?
C32 C31 C30 117.9(2) . . ?
C32 C31 C39 120.4(2) . . ?
C30 C31 C39 121.6(2) . . ?
C33 C32 C31 121.5(3) . . ?
C34 C33 C32 119.9(3) . . ?
C33 C34 C35 120.9(3) . . ?
C34 C35 C30 118.5(2) . . ?
C34 C35 C36 119.7(2) . . ?
C30 C35 C36 121.8(2) . . ?
C35 C36 C37 112.6(3) . . ?
C35 C36 C38 109.9(3) . . ?
C37 C36 C38 110.5(2) . . ?
C40 C39 C31 113.0(3) . . ?
C40 C39 C41 110.8(3) . . ?
C31 C39 C41 110.1(3) . . ?
C43 C42 N5 109.2(2) . . ?
C42 C43 N6 109.6(2) . . ?
C49 C44 C45 121.3(2) . . ?
C49 C44 N6 118.7(2) . . ?
C45 C44 N6 119.9(2) . . ?
C46 C45 C44 117.9(2) . . ?
C46 C45 C53 120.8(2) . . ?
C44 C45 C53 121.2(2) . . ?
C47 C46 C45 121.5(2) . . ?
C48 C47 C46 119.7(2) . . ?
C47 C48 C49 121.1(2) . . ?
C48 C49 C44 118.5(2) . . ?
C48 C49 C50 118.9(2) . . ?
C44 C49 C50 122.6(2) . . ?
C52 C50 C49 111.5(3) . . ?
C52 C50 C51 110.4(3) . . ?
C49 C50 C51 111.1(3) . . ?
C54 C53 C55 109.9(2) . . ?
C54 C53 C45 111.4(2) . . ?
C55 C53 C45 114.2(2) . . ?
N7 C56 C57 120.0(3) . . ?
N7 C56 Ge1 113.8(2) . . ?
C57 C56 Ge1 126.1(3) . . ?
C56 C57 C58 119.1(5) . . ?
C59 C58 C57 119.3(5) . . ?
C60 C59 C58 120.2(4) . . ?
C59 C60 N7 120.5(5) . . ?
C61 C62 C63 129.2(9) . . ?
C62 C63 C64 126.9(9) . . ?
C63 C64 C65 117.9(8) . . ?
N1 B1 N3 129.6(2) . . ?
N1 B1 N4 127.0(2) . . ?
N3 B1 N4 103.5(2) . . ?
N2 B2 N5 126.1(2) . . ?
N2 B2 N6 130.1(2) . . ?
N5 B2 N6 103.79(19) . . ?

_refine_diff_density_max         1.341
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.062
_vrf_PLAT420_195rgek17           
;
PROBLEM: D-H Without Acceptor       O1     --  H1    ...     Please Check. 
RESPONSE: The above mentioned H atom is a part of 
the germanium hydroxide fragment. Due to the bulk of the ligand, the OH is
protected from hydrogen bond acceptors.
;


_vrf_PLAT910_(L1)H2              
;
PROBLEM: Missing # of FCF Reflection(s) Below Th(Min) ...         97 Note      
RESPONSE: To avoid other particular problems related to the X-Ray instrument
employed the theta minimum value is set up to 4.0. This is the reason for
the missing reflections at low angle. However this does not present a problem 
due to the high number of independent reflections (12111) collected and the 
high data/parameter ratio (ca. 11).
;
####################################################################### 
# 
# 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_(L1)Sn
_database_code_depnum_ccdc_archive 'CCDC 1921777'
loop_
_audit_author_name
_audit_author_address
'Simon Aldridge'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2019-06-09 deposited with the CCDC.	2019-07-18 downloaded from the CCDC.
;
#==============================================================================
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3

_oxford_structure_analysis_title 130nloek16_a
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
; 
1.29(C54 H76 B2 N6 Sn), 0.71(C54 H78 B2 N6), C6 H14
;
_chemical_formula_sum            'C111 H160.41 B4 N12 Sn1.29'
_chemical_formula_weight         1859.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.4446(4)
_cell_length_b                   19.1820(5)
_cell_length_c                   27.6921(7)
_cell_angle_alpha                93.576(2)
_cell_angle_beta                 96.319(3)
_cell_angle_gamma                90.149(2)
_cell_volume                     5503.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    14255
_cell_measurement_theta_min      4.2180
_cell_measurement_theta_max      75.7830

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_F_000             1990
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.735
_shelx_estimated_absorpt_T_min   0.515
_shelx_estimated_absorpt_T_max   0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.18626
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5035
_diffrn_reflns_number            60679
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.841
_diffrn_reflns_theta_max         68.247
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             20167
_reflns_number_gt                14921
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20167
_refine_ls_number_parameters     1368
_refine_ls_number_restraints     326
_refine_ls_R_factor_all          0.1380
_refine_ls_R_factor_gt           0.1169
_refine_ls_wR_factor_ref         0.3457
_refine_ls_wR_factor_gt          0.3225
_refine_ls_goodness_of_fit_ref   1.300
_refine_ls_restrained_S_all      1.311
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.31527(6) 0.18716(2) 0.60265(2) 0.0651(2) Uani 1 1 d . . . . .
Sn2 Sn 0.8828(2) 0.82236(8) 0.81550(5) 0.0722(8) Uani 0.293(3) 1 d . . P A 1
N1 N 0.3905(5) 0.2865(2) 0.59873(16) 0.0441(11) Uani 1 1 d . . . . .
N2 N 0.3257(5) 0.2177(2) 0.67658(15) 0.0452(11) Uani 1 1 d . . . . .
N3 N 0.3716(5) 0.2915(2) 0.50614(15) 0.0393(9) Uani 1 1 d . . . . .
N4 N 0.4239(5) 0.3954(2) 0.54913(15) 0.0391(10) Uani 1 1 d . . . . .
N5 N 0.3110(4) 0.1908(2) 0.76696(15) 0.0359(9) Uani 1 1 d . . . . .
N6 N 0.2396(4) 0.1070(2) 0.70782(16) 0.0385(9) Uani 1 1 d . . . . .
N7 N 0.905(4) 0.713(3) 0.8121(10) 0.053(4) Uani 0.293(3) 1 d D U P A 1
N8 N 0.838(2) 0.8083(9) 0.8855(6) 0.046(3) Uani 0.293(3) 1 d . U P A 1
N8A N 0.7536(11) 0.8036(4) 0.8801(3) 0.0558(17) Uani 0.707(3) 1 d . U P A 2
H8A H 0.730682 0.821779 0.852053 0.067 Uiso 0.707(3) 1 calc R U P A 2
N9 N 0.9202(4) 0.6885(2) 0.72490(16) 0.0377(9) Uani 1 1 d . . . . .
N10 N 0.9059(6) 0.5907(2) 0.76675(17) 0.0473(11) Uani 1 1 d . . . . .
N11 N 0.8505(9) 0.8476(4) 0.9688(2) 0.081(2) Uani 1 1 d . . . . .
N12 N 0.7879(7) 0.9296(3) 0.9163(2) 0.0629(15) Uani 1 1 d . . . . .
C1 C 0.3424(6) 0.2212(3) 0.49027(18) 0.0383(11) Uani 1 1 d . . . . .
C2 C 0.2152(6) 0.2019(3) 0.4747(2) 0.0442(12) Uani 1 1 d . . . . .
C3 C 0.1885(7) 0.1320(3) 0.4607(3) 0.0583(16) Uani 1 1 d . . . . .
H3 H 0.102358 0.117976 0.449701 0.070 Uiso 1 1 calc R U . . .
C4 C 0.2836(8) 0.0830(3) 0.4625(3) 0.0639(17) Uani 1 1 d . . . . .
H4 H 0.262727 0.035594 0.452954 0.077 Uiso 1 1 calc R U . . .
C5 C 0.4116(8) 0.1022(3) 0.4783(3) 0.0573(15) Uani 1 1 d . . . . .
H5 H 0.477037 0.067886 0.479718 0.069 Uiso 1 1 calc R U . . .
C6 C 0.4427(6) 0.1723(3) 0.49202(19) 0.0441(12) Uani 1 1 d . . . . .
C7 C 0.5810(7) 0.1947(4) 0.5068(3) 0.0553(14) Uani 1 1 d . . . . .
H7 H 0.581266 0.234112 0.532210 0.066 Uiso 1 1 calc R U . . .
C8 C 0.6650(9) 0.1367(5) 0.5282(4) 0.081(2) Uani 1 1 d . . . . .
H8 H 0.661023 0.096000 0.504784 0.122 Uiso 1 1 calc R U . . .
H8B H 0.633582 0.123405 0.558413 0.122 Uiso 1 1 calc R U . . .
H8C H 0.754312 0.153344 0.535040 0.122 Uiso 1 1 calc R U . . .
C9 C 0.6395(8) 0.2216(5) 0.4636(4) 0.075(2) Uani 1 1 d . . . . .
H9A H 0.579692 0.253917 0.446979 0.112 Uiso 1 1 calc R U . . .
H9B H 0.655772 0.182157 0.440863 0.112 Uiso 1 1 calc R U . . .
H9C H 0.720829 0.245958 0.474955 0.112 Uiso 1 1 calc R U . . .
C10 C 0.1056(7) 0.2553(4) 0.4732(3) 0.0667(19) Uani 1 1 d . . . . .
H10 H 0.145500 0.302851 0.474281 0.080 Uiso 1 1 calc R U . . .
C11 C 0.0106(12) 0.2468(8) 0.4270(4) 0.108(4) Uani 1 1 d . . . . .
H11A H -0.045370 0.287706 0.424920 0.162 Uiso 1 1 calc R U . . .
H11B H -0.042089 0.204678 0.427956 0.162 Uiso 1 1 calc R U . . .
H11C H 0.058400 0.242659 0.398413 0.162 Uiso 1 1 calc R U . . .
C12 C 0.0326(12) 0.2525(10) 0.5168(5) 0.128(5) Uani 1 1 d . . . . .
H12A H 0.093252 0.255541 0.546495 0.192 Uiso 1 1 calc R U . . .
H12B H -0.015910 0.208436 0.514829 0.192 Uiso 1 1 calc R U . . .
H12C H -0.027209 0.291742 0.517513 0.192 Uiso 1 1 calc R U . . .
C13 C 0.3832(6) 0.3444(3) 0.4739(2) 0.0441(12) Uani 1 1 d . . . . .
H13 H 0.370822 0.338040 0.439430 0.053 Uiso 1 1 calc R U . . .
C14 C 0.4139(6) 0.4045(3) 0.4988(2) 0.0459(13) Uani 1 1 d . . . . .
H14 H 0.427224 0.447535 0.484732 0.055 Uiso 1 1 calc R U . . .
C15 C 0.4638(6) 0.4530(2) 0.58290(19) 0.0415(12) Uani 1 1 d . . . . .
C16 C 0.5934(7) 0.4635(3) 0.5984(2) 0.0538(15) Uani 1 1 d . . . . .
C17 C 0.6303(10) 0.5234(4) 0.6282(3) 0.076(2) Uani 1 1 d . . . . .
H17 H 0.718554 0.532096 0.639365 0.092 Uiso 1 1 calc R U . . .
C18 C 0.5391(14) 0.5691(4) 0.6411(4) 0.097(4) Uani 1 1 d . . . . .
H18 H 0.565428 0.609810 0.660981 0.116 Uiso 1 1 calc R U . . .
C19 C 0.4124(13) 0.5589(5) 0.6266(5) 0.102(4) Uani 1 1 d . . . . .
H19 H 0.351860 0.591885 0.637032 0.122 Uiso 1 1 calc R U . . .
C20 C 0.3690(9) 0.5002(3) 0.5965(3) 0.068(2) Uani 1 1 d . . . . .
C21 C 0.2311(10) 0.4907(5) 0.5801(4) 0.085(3) Uani 1 1 d . . . . .
H21 H 0.225580 0.466232 0.546993 0.103 Uiso 1 1 calc R U . . .
C22 C 0.1569(17) 0.5585(7) 0.5742(5) 0.117(4) Uani 1 1 d . . . . .
H22A H 0.203408 0.589667 0.555338 0.176 Uiso 1 1 calc R U . . .
H22B H 0.148556 0.581290 0.606417 0.176 Uiso 1 1 calc R U . . .
H22C H 0.071007 0.548261 0.557208 0.176 Uiso 1 1 calc R U . . .
C23 C 0.1729(15) 0.4406(8) 0.6127(7) 0.134(6) Uani 1 1 d . . . . .
H23A H 0.160365 0.465346 0.643859 0.200 Uiso 1 1 calc R U . . .
H23B H 0.231250 0.401365 0.618453 0.200 Uiso 1 1 calc R U . . .
H23C H 0.089671 0.423059 0.596701 0.200 Uiso 1 1 calc R U . . .
C24 C 0.6863(14) 0.4023(9) 0.5851(5) 0.046(4) Uani 0.53(3) 1 d . . P B 1
H24 H 0.634402 0.358494 0.576568 0.056 Uiso 0.53(3) 1 calc R U P B 1
C24A C 0.704(2) 0.4317(14) 0.5770(10) 0.080(7) Uani 0.47(3) 1 d . . P B 2
H24A H 0.671306 0.410392 0.544108 0.096 Uiso 0.47(3) 1 calc R U P B 2
C25 C 0.7527(18) 0.4202(9) 0.5418(5) 0.074(6) Uani 0.53(3) 1 d . . P B 1
H25A H 0.806077 0.380946 0.532136 0.112 Uiso 0.53(3) 1 calc R U P B 1
H25B H 0.807211 0.461774 0.550421 0.112 Uiso 0.53(3) 1 calc R U P B 1
H25C H 0.687919 0.429652 0.514659 0.112 Uiso 0.53(3) 1 calc R U P B 1
C25A C 0.8158(18) 0.4759(13) 0.5706(9) 0.087(7) Uani 0.47(3) 1 d . . P B 2
H25D H 0.870727 0.482735 0.601579 0.130 Uiso 0.47(3) 1 calc R U P B 2
H25E H 0.785602 0.521304 0.559785 0.130 Uiso 0.47(3) 1 calc R U P B 2
H25F H 0.865357 0.453146 0.546060 0.130 Uiso 0.47(3) 1 calc R U P B 2
C26 C 0.791(2) 0.3896(12) 0.6288(8) 0.066(5) Uani 0.53(3) 1 d . . P B 1
H26A H 0.849563 0.430118 0.634564 0.099 Uiso 0.53(3) 1 calc R U P B 1
H26B H 0.840583 0.347812 0.620925 0.099 Uiso 0.53(3) 1 calc R U P B 1
H26C H 0.749153 0.383000 0.658111 0.099 Uiso 0.53(3) 1 calc R U P B 1
C26A C 0.754(4) 0.3719(16) 0.6078(13) 0.098(10) Uani 0.47(3) 1 d . . P B 2
H26D H 0.681400 0.342499 0.613935 0.147 Uiso 0.47(3) 1 calc R U P B 2
H26E H 0.798202 0.391073 0.638849 0.147 Uiso 0.47(3) 1 calc R U P B 2
H26F H 0.814431 0.343670 0.590306 0.147 Uiso 0.47(3) 1 calc R U P B 2
C27 C 0.4365(8) 0.3168(3) 0.6479(2) 0.0582(17) Uani 1 1 d . . . . .
H27A H 0.527054 0.302935 0.656480 0.070 Uiso 1 1 calc R U . . .
H27B H 0.434183 0.368348 0.647975 0.070 Uiso 1 1 calc R U . . .
C28 C 0.3578(9) 0.2934(3) 0.6847(2) 0.066(2) Uani 1 1 d . . . . .
H28A H 0.277106 0.320593 0.683382 0.079 Uiso 1 1 calc R U . . .
H28B H 0.405153 0.302461 0.717452 0.079 Uiso 1 1 calc R U . . .
C29 C 0.3392(6) 0.2540(3) 0.79638(18) 0.0408(11) Uani 1 1 d . . . . .
C30 C 0.4615(6) 0.2640(3) 0.8219(2) 0.0486(13) Uani 1 1 d . . . . .
C31 C 0.4855(7) 0.3258(4) 0.8516(2) 0.0588(17) Uani 1 1 d . . . . .
H31 H 0.567779 0.333824 0.869357 0.071 Uiso 1 1 calc R U . . .
C32 C 0.3906(8) 0.3748(4) 0.8550(2) 0.0637(19) Uani 1 1 d . . . . .
H32 H 0.408220 0.416691 0.874775 0.076 Uiso 1 1 calc R U . . .
C33 C 0.2695(8) 0.3637(4) 0.8298(3) 0.0624(17) Uani 1 1 d . . . . .
H33 H 0.204606 0.397672 0.833323 0.075 Uiso 1 1 calc R U . . .
C34 C 0.2409(7) 0.3042(3) 0.7996(2) 0.0559(15) Uani 1 1 d . . . . .
C35 C 0.1086(9) 0.2927(5) 0.7715(4) 0.088(3) Uani 1 1 d . . . . .
H35 H 0.119415 0.258224 0.743607 0.106 Uiso 1 1 calc R U . . .
C36 C 0.0530(13) 0.3592(6) 0.7494(4) 0.106(4) Uani 1 1 d . . . . .
H36A H 0.024637 0.390787 0.775309 0.159 Uiso 1 1 calc R U . . .
H36B H -0.020574 0.346810 0.725294 0.159 Uiso 1 1 calc R U . . .
H36C H 0.119396 0.382537 0.733704 0.159 Uiso 1 1 calc R U . . .
C37 C 0.0137(10) 0.2608(6) 0.8013(7) 0.124(5) Uani 1 1 d . . . . .
H37A H 0.022644 0.283766 0.834152 0.186 Uiso 1 1 calc R U . . .
H37B H 0.030857 0.210811 0.803352 0.186 Uiso 1 1 calc R U . . .
H37C H -0.074138 0.267167 0.785832 0.186 Uiso 1 1 calc R U . . .
C38 C 0.5658(6) 0.2101(4) 0.8169(3) 0.0582(16) Uani 1 1 d . . . . .
H38 H 0.523188 0.163108 0.812259 0.070 Uiso 1 1 calc R U . . .
C39 C 0.6301(9) 0.2220(5) 0.7711(4) 0.081(2) Uani 1 1 d . . . . .
H39A H 0.673221 0.267747 0.774689 0.122 Uiso 1 1 calc R U . . .
H39B H 0.564676 0.220433 0.742853 0.122 Uiso 1 1 calc R U . . .
H39C H 0.693672 0.185382 0.766484 0.122 Uiso 1 1 calc R U . . .
C40 C 0.6644(12) 0.2091(11) 0.8601(5) 0.132(6) Uani 1 1 d . . . . .
H40A H 0.627773 0.186591 0.886380 0.198 Uiso 1 1 calc R U . . .
H40B H 0.690369 0.257130 0.871224 0.198 Uiso 1 1 calc R U . . .
H40C H 0.739748 0.183022 0.851256 0.198 Uiso 1 1 calc R U . . .
C41 C 0.2666(5) 0.1317(3) 0.78859(19) 0.0403(11) Uani 1 1 d . . . . .
H41 H 0.266820 0.127274 0.822580 0.048 Uiso 1 1 calc R U . . .
C42 C 0.2241(5) 0.0830(3) 0.75379(19) 0.0380(11) Uani 1 1 d . . . . .
H42 H 0.188865 0.038867 0.759299 0.046 Uiso 1 1 calc R U . . .
C43 C 0.1896(6) 0.0702(3) 0.6638(2) 0.0416(11) Uani 1 1 d . . . . .
C44 C 0.0626(6) 0.0817(3) 0.6441(2) 0.0460(12) Uani 1 1 d . . . . .
C45 C 0.0199(7) 0.0493(4) 0.5982(2) 0.0589(16) Uani 1 1 d . . . . .
H45 H -0.064583 0.057797 0.583426 0.071 Uiso 1 1 calc R U . . .
C46 C 0.1001(10) 0.0050(4) 0.5746(3) 0.074(2) Uani 1 1 d . . . . .
H46 H 0.070077 -0.016537 0.543555 0.089 Uiso 1 1 calc R U . . .
C47 C 0.2223(8) -0.0082(4) 0.5951(3) 0.067(2) Uani 1 1 d . . . . .
H47 H 0.274875 -0.039536 0.578285 0.081 Uiso 1 1 calc R U . . .
C48 C 0.2714(6) 0.0236(3) 0.6404(2) 0.0518(14) Uani 1 1 d . . . . .
C49 C 0.4080(7) 0.0105(4) 0.6635(3) 0.0665(19) Uani 1 1 d . . . . .
H49 H 0.436080 0.052228 0.685592 0.080 Uiso 1 1 calc R U . . .
C50 C 0.4118(10) -0.0540(5) 0.6947(5) 0.093(3) Uani 1 1 d . . . . .
H50A H 0.384084 -0.095661 0.673846 0.140 Uiso 1 1 calc R U . . .
H50B H 0.353829 -0.046614 0.720030 0.140 Uiso 1 1 calc R U . . .
H50C H 0.499826 -0.060425 0.709903 0.140 Uiso 1 1 calc R U . . .
C51 C 0.5090(12) -0.0019(7) 0.6276(6) 0.109(4) Uani 1 1 d . . . . .
H51A H 0.514030 0.039018 0.608408 0.164 Uiso 1 1 calc R U . . .
H51B H 0.484253 -0.043096 0.605763 0.164 Uiso 1 1 calc R U . . .
H51C H 0.593238 -0.009690 0.645718 0.164 Uiso 1 1 calc R U . . .
C52 C -0.0261(7) 0.1289(4) 0.6710(2) 0.0555(14) Uani 1 1 d . . . . .
H52 H 0.014845 0.138213 0.705204 0.067 Uiso 1 1 calc R U . . .
C53 C -0.0454(9) 0.2002(4) 0.6475(3) 0.073(2) Uani 1 1 d . . . . .
H53A H -0.085309 0.192245 0.613855 0.109 Uiso 1 1 calc R U . . .
H53B H 0.038370 0.223396 0.647635 0.109 Uiso 1 1 calc R U . . .
H53C H -0.101293 0.229723 0.666090 0.109 Uiso 1 1 calc R U . . .
C54 C -0.1559(9) 0.0941(5) 0.6729(4) 0.082(2) Uani 1 1 d . . . . .
H54A H -0.143127 0.047552 0.685123 0.123 Uiso 1 1 calc R U . . .
H54B H -0.202513 0.089957 0.640081 0.123 Uiso 1 1 calc R U . . .
H54C H -0.206082 0.122458 0.694558 0.123 Uiso 1 1 calc R U . . .
C55 C 0.9393(6) 0.7582(3) 0.7103(2) 0.0420(12) Uani 1 1 d . . . . .
C56 C 1.0676(7) 0.7835(3) 0.7123(3) 0.0580(16) Uani 1 1 d . . . . .
C57 C 1.0852(9) 0.8502(4) 0.6981(4) 0.076(2) Uani 1 1 d . . . . .
H57 H 1.170112 0.868392 0.698961 0.091 Uiso 1 1 calc R U . . .
C58 C 0.9822(9) 0.8909(3) 0.6826(3) 0.070(2) Uani 1 1 d . . . . .
H58 H 0.996949 0.936550 0.672878 0.084 Uiso 1 1 calc R U . . .
C59 C 0.8573(9) 0.8659(3) 0.6812(3) 0.066(2) Uani 1 1 d . . . . .
H59 H 0.786853 0.894550 0.670776 0.079 Uiso 1 1 calc R U . . .
C60 C 0.8347(6) 0.7983(3) 0.6952(2) 0.0501(14) Uani 1 1 d . . . . .
C61 C 0.6990(7) 0.7710(4) 0.6943(4) 0.071(2) Uani 1 1 d . . . . .
H61 H 0.703928 0.719341 0.696946 0.085 Uiso 1 1 calc R U . . .
C62 C 0.6368(10) 0.8016(10) 0.7379(4) 0.124(5) Uani 1 1 d . . . . .
H62A H 0.640057 0.852745 0.738481 0.186 Uiso 1 1 calc R U . . .
H62B H 0.683389 0.785964 0.767890 0.186 Uiso 1 1 calc R U . . .
H62C H 0.546811 0.785909 0.735417 0.186 Uiso 1 1 calc R U . . .
C63 C 0.6179(9) 0.7838(5) 0.6470(3) 0.080(2) Uani 1 1 d . . . . .
H63A H 0.665601 0.769454 0.619549 0.120 Uiso 1 1 calc R U . . .
H63B H 0.597910 0.833659 0.646046 0.120 Uiso 1 1 calc R U . . .
H63C H 0.537585 0.756704 0.644780 0.120 Uiso 1 1 calc R U . . .
C64 C 1.1827(7) 0.7384(4) 0.7289(4) 0.077(2) Uani 1 1 d . . . . .
H64 H 1.150062 0.692097 0.737347 0.092 Uiso 1 1 calc R U . . .
C65 C 1.2692(11) 0.7266(6) 0.6891(5) 0.108(4) Uani 1 1 d . . . . .
H65A H 1.291461 0.771614 0.677163 0.163 Uiso 1 1 calc R U . . .
H65B H 1.224321 0.697134 0.662232 0.163 Uiso 1 1 calc R U . . .
H65C H 1.348011 0.703333 0.701915 0.163 Uiso 1 1 calc R U . . .
C66 C 1.2598(11) 0.7735(7) 0.7740(5) 0.102(3) Uani 1 1 d . . . . .
H66A H 1.281368 0.821509 0.767563 0.153 Uiso 1 1 calc R U . . .
H66B H 1.339205 0.747436 0.781798 0.153 Uiso 1 1 calc R U . . .
H66C H 1.208215 0.773935 0.801498 0.153 Uiso 1 1 calc R U . . .
C67 C 0.9341(5) 0.6302(3) 0.6931(2) 0.0400(11) Uani 1 1 d . . . . .
H67 H 0.947476 0.631227 0.659802 0.048 Uiso 1 1 calc R U . . .
C68 C 0.9254(6) 0.5726(3) 0.7177(2) 0.0457(12) Uani 1 1 d . . . . .
H68 H 0.931392 0.526155 0.704090 0.055 Uiso 1 1 calc R U . . .
C69 C 0.8966(8) 0.5377(3) 0.8003(2) 0.0540(15) Uani 1 1 d . . . . .
C70 C 0.7783(8) 0.4966(3) 0.7956(3) 0.0593(18) Uani 1 1 d . . . . .
C71 C 0.7738(11) 0.4438(4) 0.8292(3) 0.079(2) Uani 1 1 d . . . . .
H71 H 0.699781 0.414526 0.827705 0.094 Uiso 1 1 calc R U . . .
C72 C 0.8758(12) 0.4349(5) 0.8637(4) 0.085(3) Uani 1 1 d . . . . .
H72 H 0.869285 0.399574 0.885930 0.102 Uiso 1 1 calc R U . . .
C73 C 0.9828(11) 0.4728(5) 0.8678(3) 0.079(2) Uani 1 1 d . . . . .
H73 H 1.050587 0.463977 0.892387 0.094 Uiso 1 1 calc R U . . .
C74 C 0.9977(9) 0.5275(4) 0.8352(3) 0.0649(18) Uani 1 1 d . . . . .
C75 C 1.1159(9) 0.5707(5) 0.8372(3) 0.077(2) Uani 1 1 d . . . . .
H75 H 1.086799 0.620055 0.834213 0.092 Uiso 1 1 calc R U . . .
C76 C 1.2012(11) 0.5550(6) 0.7964(5) 0.098(3) Uani 1 1 d . . . . .
H76A H 1.151193 0.560713 0.764815 0.146 Uiso 1 1 calc R U . . .
H76B H 1.232005 0.506816 0.797653 0.146 Uiso 1 1 calc R U . . .
H76C H 1.275060 0.587227 0.800493 0.146 Uiso 1 1 calc R U . . .
C77 C 1.2016(15) 0.5695(8) 0.8868(5) 0.117(4) Uani 1 1 d . . . . .
H77A H 1.214452 0.520977 0.895422 0.175 Uiso 1 1 calc R U . . .
H77B H 1.159003 0.595262 0.912134 0.175 Uiso 1 1 calc R U . . .
H77C H 1.285237 0.591302 0.884183 0.175 Uiso 1 1 calc R U . . .
C78 C 0.6661(9) 0.5095(4) 0.7612(3) 0.0674(19) Uani 1 1 d . . . . .
H78 H 0.699423 0.526408 0.731457 0.081 Uiso 1 1 calc R U . . .
C79 C 0.5871(11) 0.5674(7) 0.7812(5) 0.103(3) Uani 1 1 d . . . . .
H79A H 0.642020 0.608717 0.790373 0.154 Uiso 1 1 calc R U . . .
H79B H 0.550331 0.552434 0.810015 0.154 Uiso 1 1 calc R U . . .
H79C H 0.517417 0.579008 0.756452 0.154 Uiso 1 1 calc R U . . .
C80 C 0.5836(15) 0.4466(6) 0.7449(4) 0.111(4) Uani 1 1 d . . . . .
H80A H 0.520676 0.440473 0.768097 0.167 Uiso 1 1 calc R U . . .
H80B H 0.637869 0.405099 0.743308 0.167 Uiso 1 1 calc R U . . .
H80C H 0.538185 0.453062 0.712605 0.167 Uiso 1 1 calc R U . . .
C81 C 0.908(3) 0.6946(12) 0.8623(8) 0.056(4) Uani 0.293(3) 1 d D U P A 1
H81C H 0.996154 0.703099 0.878604 0.067 Uiso 0.293(3) 1 calc R U P A 1
H81D H 0.890080 0.643868 0.862183 0.067 Uiso 0.293(3) 1 calc R U P A 1
C81A C 0.8499(9) 0.6886(4) 0.8625(3) 0.0453(17) Uani 0.707(3) 1 d D U P A 2
H81A H 0.926869 0.694635 0.886667 0.054 Uiso 0.707(3) 1 calc R U P A 2
H81B H 0.824392 0.638680 0.859932 0.054 Uiso 0.707(3) 1 calc R U P A 2
C82 C 0.815(3) 0.7326(11) 0.8929(8) 0.052(3) Uani 0.293(3) 1 d D U P A 1
H82C H 0.724317 0.718860 0.881501 0.063 Uiso 0.293(3) 1 calc R U P A 1
H82D H 0.833061 0.722826 0.927685 0.063 Uiso 0.293(3) 1 calc R U P A 1
C82A C 0.7409(10) 0.7323(4) 0.8796(3) 0.0546(16) Uani 0.707(3) 1 d D U P A 2
H82A H 0.660894 0.718428 0.858643 0.066 Uiso 0.707(3) 1 calc R U P A 2
H82B H 0.729253 0.720022 0.913081 0.066 Uiso 0.707(3) 1 calc R U P A 2
C83 C 0.9009(12) 0.7787(6) 0.9891(5) 0.103(2) Uani 0.707(3) 1 d D U P A 1
C83A C 0.8658(17) 0.8013(7) 1.0012(5) 0.091(4) Uani 0.293(3) 1 d D U P A 2
C84 C 0.8188(10) 0.7388(7) 1.0125(6) 0.105(2) Uani 0.707(3) 1 d D U P A 1
C84A C 0.7704(13) 0.7819(7) 1.0291(5) 0.089(3) Uani 0.293(3) 1 d D U P A 2
C85 C 0.8580(12) 0.6740(7) 1.0285(6) 0.111(3) Uani 0.707(3) 1 d D U P A 1
H85 H 0.799759 0.644976 1.042353 0.133 Uiso 0.707(3) 1 calc R U P A 1
C85A C 0.7976(17) 0.7337(9) 1.0642(6) 0.091(4) Uani 0.293(3) 1 d D U P A 2
H85A H 0.732648 0.720304 1.083329 0.109 Uiso 0.293(3) 1 calc R U P A 2
C86 C 0.9831(12) 0.6522(7) 1.0241(6) 0.114(3) Uani 0.707(3) 1 d D U P A 1
H86 H 1.011734 0.609066 1.036328 0.137 Uiso 0.707(3) 1 calc R U P A 1
C86A C 0.920(2) 0.7050(10) 1.0711(7) 0.093(4) Uani 0.293(3) 1 d D U P A 2
H86A H 0.938041 0.672023 1.095114 0.112 Uiso 0.293(3) 1 calc R U P A 2
C87 C 1.0663(11) 0.6930(8) 1.0020(6) 0.114(3) Uani 0.707(3) 1 d D U P A 1
H87 H 1.151456 0.677457 0.998873 0.137 Uiso 0.707(3) 1 calc R U P A 1
C87A C 1.0148(16) 0.7243(10) 1.0433(8) 0.094(4) Uani 0.293(3) 1 d D U P A 2
H87A H 1.098163 0.704597 1.048145 0.112 Uiso 0.293(3) 1 calc R U P A 2
C88 C 1.0263(10) 0.7569(7) 0.9843(5) 0.110(2) Uani 0.707(3) 1 d D U P A 1
C88A C 0.9879(15) 0.7727(9) 1.0082(6) 0.094(4) Uani 0.293(3) 1 d D U P A 2
C89 C 1.1240(12) 0.8049(7) 0.9644(4) 0.118(3) Uani 0.707(3) 1 d D U P A 1
H89 H 1.078877 0.846445 0.950805 0.141 Uiso 0.707(3) 1 calc R U P A 1
C89A C 1.1009(18) 0.7890(11) 0.9803(8) 0.098(4) Uani 0.293(3) 1 d D U P A 2
H89A H 1.066407 0.797799 0.946065 0.117 Uiso 0.293(3) 1 calc R U P A 2
C90 C 1.1888(17) 0.7642(11) 0.9245(5) 0.130(5) Uani 0.707(3) 1 d D U P A 1
H90A H 1.122891 0.746279 0.898802 0.194 Uiso 0.707(3) 1 calc R U P A 1
H90B H 1.236932 0.725143 0.938492 0.194 Uiso 0.707(3) 1 calc R U P A 1
H90C H 1.247966 0.795323 0.910799 0.194 Uiso 0.707(3) 1 calc R U P A 1
C90A C 1.192(2) 0.7271(14) 0.9788(15) 0.106(6) Uani 0.293(3) 1 d D U P A 2
H90D H 1.141872 0.684045 0.969713 0.159 Uiso 0.293(3) 1 calc R U P A 2
H90E H 1.240022 0.723559 1.010975 0.159 Uiso 0.293(3) 1 calc R U P A 2
H90F H 1.252287 0.733792 0.954750 0.159 Uiso 0.293(3) 1 calc R U P A 2
C91 C 1.2272(16) 0.8287(11) 1.0060(6) 0.127(5) Uani 0.707(3) 1 d D U P A 1
H91A H 1.291101 0.858275 0.993513 0.190 Uiso 0.707(3) 1 calc R U P A 1
H91B H 1.269797 0.787761 1.019697 0.190 Uiso 0.707(3) 1 calc R U P A 1
H91C H 1.186581 0.855398 1.031500 0.190 Uiso 0.707(3) 1 calc R U P A 1
C91A C 1.173(3) 0.8543(13) 1.0027(14) 0.106(6) Uani 0.293(3) 1 d D U P A 2
H91D H 1.192424 0.850349 1.037850 0.159 Uiso 0.293(3) 1 calc R U P A 2
H91E H 1.118768 0.895322 0.996808 0.159 Uiso 0.293(3) 1 calc R U P A 2
H91F H 1.252976 0.859343 0.987946 0.159 Uiso 0.293(3) 1 calc R U P A 2
C92 C 0.6858(11) 0.7669(8) 1.0204(4) 0.108(3) Uani 0.707(3) 1 d D U P A 1
H92 H 0.663558 0.804195 0.997382 0.129 Uiso 0.707(3) 1 calc R U P A 1
C93 C 0.5812(18) 0.7100(9) 1.0121(6) 0.116(4) Uani 0.707(3) 1 d D U P A 1
H93A H 0.583448 0.682807 1.040936 0.174 Uiso 0.707(3) 1 calc R U P A 1
H93B H 0.596606 0.679084 0.983801 0.174 Uiso 0.707(3) 1 calc R U P A 1
H93C H 0.496614 0.731751 1.006068 0.174 Uiso 0.707(3) 1 calc R U P A 1
C94 C 0.6906(19) 0.7990(9) 1.0728(5) 0.114(4) Uani 0.707(3) 1 d D U P A 1
H94A H 0.756755 0.835831 1.078067 0.170 Uiso 0.707(3) 1 calc R U P A 1
H94B H 0.711446 0.762726 1.095683 0.170 Uiso 0.707(3) 1 calc R U P A 1
H94C H 0.606559 0.819013 1.077944 0.170 Uiso 0.707(3) 1 calc R U P A 1
C95 C 0.8642(14) 0.9136(7) 0.9929(4) 0.110(4) Uani 1 1 d . . . . .
H95 H 0.896879 0.922948 1.026052 0.132 Uiso 1 1 calc R U . . .
C96 C 0.8243(11) 0.9612(6) 0.9620(4) 0.094(3) Uani 1 1 d . . . . .
H96 H 0.821217 1.010002 0.970162 0.112 Uiso 1 1 calc R U . . .
C97 C 0.7438(10) 0.9644(4) 0.8751(4) 0.0844(18) Uani 1 1 d . U . . .
C98 C 0.8273(12) 0.9893(5) 0.8459(5) 0.0965(18) Uani 1 1 d . U . . .
C99 C 0.7919(14) 1.0214(6) 0.8021(5) 0.107(2) Uani 1 1 d . U . . .
H99 H 0.856740 1.040260 0.785104 0.129 Uiso 1 1 calc R U . . .
C100 C 0.6728(14) 1.0254(7) 0.7849(6) 0.113(2) Uani 1 1 d . U . . .
H100 H 0.650728 1.040465 0.753054 0.136 Uiso 1 1 calc R U . . .
C101 C 0.5781(14) 1.0082(7) 0.8124(6) 0.115(2) Uani 1 1 d . U . . .
H101 H 0.490997 1.017876 0.801364 0.138 Uiso 1 1 calc R U . . .
C102 C 0.6091(12) 0.9737(6) 0.8603(5) 0.109(2) Uani 1 1 d D U . . .
C103 C 0.5049(16) 0.9525(8) 0.8937(7) 0.130(3) Uani 1 1 d . U . . .
H103 H 0.549154 0.925519 0.920352 0.156 Uiso 1 1 calc R U . . .
C104 C 0.407(2) 0.9040(9) 0.8637(8) 0.172(5) Uani 1 1 d D U . . .
H10G H 0.382799 0.923019 0.831983 0.257 Uiso 1 1 calc R U . . .
H10H H 0.330577 0.899910 0.880848 0.257 Uiso 1 1 calc R U . . .
H10I H 0.445219 0.857759 0.858894 0.257 Uiso 1 1 calc R U . . .
C105 C 0.4668(17) 1.0139(9) 0.9140(7) 0.159(5) Uani 1 1 d D U . . .
H10A H 0.541497 1.038433 0.931925 0.238 Uiso 1 1 calc R U . . .
H10B H 0.428256 1.042771 0.888345 0.238 Uiso 1 1 calc R U . . .
H10C H 0.403109 1.004960 0.936385 0.238 Uiso 1 1 calc R U . . .
C106 C 0.9662(13) 0.9777(7) 0.8567(5) 0.106(2) Uani 1 1 d . U . . .
H106 H 0.981407 0.955633 0.888594 0.127 Uiso 1 1 calc R U . . .
C107 C 1.0198(15) 0.9277(8) 0.8167(6) 0.121(3) Uani 1 1 d . U . . .
H10D H 1.109801 0.940034 0.814047 0.182 Uiso 1 1 calc R U . A 1
H10E H 0.968427 0.932710 0.785270 0.182 Uiso 1 1 calc R U . A 1
H10F H 1.014615 0.879280 0.825662 0.182 Uiso 1 1 calc R U . A 1
C108 C 1.0392(14) 1.0457(8) 0.8608(5) 0.112(3) Uani 1 1 d . U . . .
H1 H 0.998785 1.079344 0.882449 0.168 Uiso 1 1 calc R U . . .
H2 H 1.037797 1.064079 0.828532 0.168 Uiso 1 1 calc R U . . .
H6 H 1.128532 1.038244 0.874219 0.168 Uiso 1 1 calc R U . . .
C109 C 0.769(5) 0.567(5) 0.956(2) 0.29(3) Uiso 0.5 1 d D U P C -1
H10J H 0.807975 0.560892 0.925197 0.437 Uiso 0.5 1 calc R U P C -1
H10K H 0.776108 0.616064 0.967892 0.437 Uiso 0.5 1 calc R U P C -1
H10L H 0.814293 0.537790 0.979943 0.437 Uiso 0.5 1 calc R U P C -1
C110 C 0.627(5) 0.545(4) 0.9471(17) 0.30(3) Uiso 0.5 1 d D U P C -1
H11D H 0.619610 0.495706 0.934508 0.356 Uiso 0.5 1 calc R U P C -1
H11E H 0.581336 0.574161 0.922429 0.356 Uiso 0.5 1 calc R U P C -1
C111 C 0.566(5) 0.555(3) 0.995(2) 0.30(3) Uiso 0.5 1 d D U P C -1
H11H H 0.630342 0.544595 1.022533 0.358 Uiso 0.5 1 calc R U P C -1
H11I H 0.537345 0.603393 0.999722 0.358 Uiso 0.5 1 calc R U P C -1
C112 C 0.451(4) 0.505(2) 0.993(2) 0.23(3) Uiso 0.5 1 d D . P C -1
H11F H 0.481544 0.457232 1.000128 0.276 Uiso 0.5 1 calc R U P C -1
H11G H 0.403342 0.502203 0.959960 0.276 Uiso 0.5 1 calc R U P C -1
C113 C 0.361(4) 0.530(2) 1.0303(15) 0.155(13) Uiso 0.5 1 d D . P C -1
H11M H 0.329276 0.577525 1.022939 0.186 Uiso 0.5 1 calc R U P C -1
H11N H 0.408892 0.533498 1.063358 0.186 Uiso 0.5 1 calc R U P C -1
C114 C 0.247(5) 0.479(3) 1.029(3) 0.30(4) Uiso 0.5 1 d D . P C -1
H11J H 0.189853 0.495799 1.052520 0.446 Uiso 0.5 1 calc R U P C -1
H11K H 0.200091 0.476908 0.995973 0.446 Uiso 0.5 1 calc R U P C -1
H11L H 0.279503 0.432995 1.036289 0.446 Uiso 0.5 1 calc R U P C -1
B1 B 0.3972(6) 0.3221(3) 0.5561(2) 0.0372(12) Uani 1 1 d . . . . .
B2 B 0.2945(6) 0.1766(3) 0.7146(2) 0.0359(11) Uani 1 1 d . . . . .
B3 B 0.9033(6) 0.6665(3) 0.7728(2) 0.0412(12) Uani 1 1 d . . . . .
B4 B 0.7973(10) 0.8513(4) 0.9184(3) 0.066(2) Uani 1 1 d D . . . .
C92A C 0.6396(16) 0.8164(12) 1.0186(7) 0.091(4) Uani 0.293(3) 1 d D U P A 2
H92A H 0.647212 0.859667 1.000674 0.109 Uiso 0.293(3) 1 calc R U P A 2
C94A C 0.613(2) 0.8341(18) 1.0709(9) 0.096(6) Uani 0.293(3) 1 d D U P A 2
H94D H 0.529542 0.857458 1.071025 0.144 Uiso 0.293(3) 1 calc R U P A 2
H94E H 0.610971 0.791088 1.088145 0.144 Uiso 0.293(3) 1 calc R U P A 2
H94F H 0.680998 0.865236 1.087289 0.144 Uiso 0.293(3) 1 calc R U P A 2
C93A C 0.534(3) 0.768(2) 0.9928(12) 0.100(6) Uani 0.293(3) 1 d D U P A 2
H93D H 0.461935 0.795570 0.978840 0.149 Uiso 0.293(3) 1 calc R U P A 2
H93E H 0.502985 0.737205 1.016271 0.149 Uiso 0.293(3) 1 calc R U P A 2
H93F H 0.568316 0.739153 0.966735 0.149 Uiso 0.293(3) 1 calc R U P A 2
N7A N 0.8819(14) 0.7089(9) 0.8152(4) 0.043(2) Uani 0.707(3) 1 d D U P A 2
H7A H 0.888953 0.754154 0.812512 0.052 Uiso 0.707(3) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 N1 2.074(4) . ?
Sn1 N2 2.085(4) . ?
Sn2 N8 2.078(16) . ?
Sn2 N7 2.11(5) . ?
Sn2 C107 2.470(16) . ?
N1 B1 1.409(7) . ?
N1 C27 1.476(8) . ?
N2 B2 1.419(7) . ?
N2 C28 1.488(7) . ?
N3 C13 1.406(6) . ?
N3 C1 1.414(7) . ?
N3 B1 1.465(7) . ?
N4 C14 1.408(7) . ?
N4 C15 1.433(7) . ?
N4 B1 1.460(6) . ?
N5 C41 1.416(6) . ?
N5 C29 1.428(7) . ?
N5 B2 1.450(7) . ?
N6 C42 1.406(6) . ?
N6 C43 1.416(7) . ?
N6 B2 1.444(7) . ?
N7 B3 1.36(5) . ?
N7 C81 1.454(8) . ?
N8 B4 1.30(2) . ?
N8 C82 1.50(3) . ?
N8A C82A 1.372(11) . ?
N8A B4 1.394(12) . ?
N9 C67 1.397(7) . ?
N9 C55 1.439(6) . ?
N9 B3 1.447(8) . ?
N10 C68 1.418(7) . ?
N10 C69 1.428(7) . ?
N10 B3 1.455(7) . ?
N11 C83A 1.298(15) . ?
N11 C95 1.393(15) . ?
N11 B4 1.452(11) . ?
N11 C83 1.540(12) . ?
N12 C96 1.384(11) . ?
N12 C97 1.392(13) . ?
N12 B4 1.510(9) . ?
C1 C2 1.393(9) . ?
C1 C6 1.406(8) . ?
C2 C3 1.391(9) . ?
C2 C10 1.536(10) . ?
C3 C4 1.369(11) . ?
C4 C5 1.401(11) . ?
C5 C6 1.401(8) . ?
C6 C7 1.511(9) . ?
C7 C9 1.519(11) . ?
C7 C8 1.528(11) . ?
C10 C12 1.499(14) . ?
C10 C11 1.532(15) . ?
C13 C14 1.326(8) . ?
C15 C16 1.385(10) . ?
C15 C20 1.410(10) . ?
C16 C17 1.401(10) . ?
C16 C24A 1.48(3) . ?
C16 C24 1.576(16) . ?
C17 C18 1.357(16) . ?
C18 C19 1.350(18) . ?
C19 C20 1.401(11) . ?
C20 C21 1.469(14) . ?
C21 C22 1.525(15) . ?
C21 C23 1.527(17) . ?
C24 C25 1.506(19) . ?
C24 C26 1.57(2) . ?
C24A C25A 1.47(3) . ?
C24A C26A 1.53(4) . ?
C27 C28 1.467(9) . ?
C29 C30 1.397(9) . ?
C29 C34 1.415(9) . ?
C30 C31 1.405(10) . ?
C30 C38 1.515(11) . ?
C31 C32 1.374(12) . ?
C32 C33 1.384(12) . ?
C33 C34 1.384(9) . ?
C34 C35 1.519(12) . ?
C35 C37 1.510(19) . ?
C35 C36 1.538(14) . ?
C38 C40 1.492(13) . ?
C38 C39 1.526(10) . ?
C41 C42 1.337(8) . ?
C43 C44 1.402(9) . ?
C43 C48 1.417(9) . ?
C44 C45 1.405(9) . ?
C44 C52 1.518(9) . ?
C45 C46 1.381(13) . ?
C46 C47 1.370(14) . ?
C47 C48 1.403(10) . ?
C48 C49 1.525(11) . ?
C49 C51 1.537(13) . ?
C49 C50 1.550(13) . ?
C52 C54 1.517(11) . ?
C52 C53 1.555(9) . ?
C55 C60 1.380(9) . ?
C55 C56 1.419(9) . ?
C56 C57 1.379(10) . ?
C56 C64 1.530(12) . ?
C57 C58 1.376(13) . ?
C58 C59 1.384(13) . ?
C59 C60 1.402(9) . ?
C60 C61 1.507(10) . ?
C61 C63 1.512(14) . ?
C61 C62 1.521(15) . ?
C64 C65 1.508(16) . ?
C64 C66 1.527(16) . ?
C67 C68 1.342(8) . ?
C69 C74 1.374(12) . ?
C69 C70 1.453(11) . ?
C70 C71 1.422(10) . ?
C70 C78 1.458(13) . ?
C71 C72 1.368(16) . ?
C72 C73 1.323(16) . ?
C73 C74 1.445(11) . ?
C74 C75 1.481(14) . ?
C75 C76 1.531(16) . ?
C75 C77 1.557(14) . ?
C78 C80 1.497(12) . ?
C78 C79 1.502(14) . ?
C81 C82 1.519(8) . ?
C81A N7A 1.461(7) . ?
C81A C82A 1.516(7) . ?
C83 C84 1.387(7) . ?
C83 C88 1.393(7) . ?
C83A C88A 1.388(7) . ?
C83A C84A 1.391(7) . ?
C84 C85 1.393(7) . ?
C84 C92 1.524(8) . ?
C84A C85A 1.389(7) . ?
C84A C92A 1.527(8) . ?
C85 C86 1.388(7) . ?
C85A C86A 1.388(7) . ?
C86 C87 1.385(7) . ?
C86A C87A 1.387(7) . ?
C87 C88 1.395(7) . ?
C87A C88A 1.392(7) . ?
C88 C89 1.541(8) . ?
C88A C89A 1.522(8) . ?
C89 C90 1.531(8) . ?
C89 C91 1.536(8) . ?
C89A C91A 1.520(8) . ?
C89A C90A 1.525(8) . ?
C92 C93 1.531(8) . ?
C92 C94 1.534(8) . ?
C95 C96 1.327(19) . ?
C97 C98 1.359(17) . ?
C97 C102 1.436(16) . ?
C98 C99 1.406(17) . ?
C98 C106 1.469(18) . ?
C99 C100 1.287(19) . ?
C100 C101 1.36(2) . ?
C101 C102 1.52(2) . ?
C102 C103 1.57(2) . ?
C103 C105 1.35(2) . ?
C103 C104 1.52(2) . ?
C106 C108 1.502(18) . ?
C106 C107 1.57(2) . ?
C109 C110 1.528(8) . ?
C110 C111 1.533(8) . ?
C111 C112 1.529(8) . ?
C112 C113 1.531(8) . ?
C113 C114 1.532(8) . ?
B3 N7A 1.424(15) . ?
C92A C94A 1.524(8) . ?
C92A C93A 1.531(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sn1 N2 82.54(17) . . ?
N8 Sn2 N7 83.8(9) . . ?
N8 Sn2 C107 109.3(7) . . ?
N7 Sn2 C107 138.0(13) . . ?
B1 N1 C27 123.4(4) . . ?
B1 N1 Sn1 126.3(4) . . ?
C27 N1 Sn1 110.3(3) . . ?
B2 N2 C28 122.4(4) . . ?
B2 N2 Sn1 127.0(3) . . ?
C28 N2 Sn1 110.2(3) . . ?
C13 N3 C1 123.0(4) . . ?
C13 N3 B1 108.5(4) . . ?
C1 N3 B1 128.5(4) . . ?
C14 N4 C15 119.4(4) . . ?
C14 N4 B1 108.5(4) . . ?
C15 N4 B1 132.0(4) . . ?
C41 N5 C29 119.2(4) . . ?
C41 N5 B2 108.0(4) . . ?
C29 N5 B2 131.7(4) . . ?
C42 N6 C43 122.5(4) . . ?
C42 N6 B2 108.5(4) . . ?
C43 N6 B2 128.4(4) . . ?
B3 N7 C81 125(3) . . ?
B3 N7 Sn2 130.2(17) . . ?
C81 N7 Sn2 105(3) . . ?
B4 N8 C82 114.3(14) . . ?
B4 N8 Sn2 131.7(11) . . ?
C82 N8 Sn2 111.5(12) . . ?
C82A N8A B4 129.5(8) . . ?
C67 N9 C55 121.1(4) . . ?
C67 N9 B3 109.9(4) . . ?
C55 N9 B3 128.4(4) . . ?
C68 N10 C69 120.5(4) . . ?
C68 N10 B3 107.5(4) . . ?
C69 N10 B3 131.9(5) . . ?
C83A N11 C95 108.2(9) . . ?
C83A N11 B4 138.3(10) . . ?
C95 N11 B4 111.7(8) . . ?
C95 N11 C83 126.1(10) . . ?
B4 N11 C83 121.8(9) . . ?
C96 N12 C97 125.3(8) . . ?
C96 N12 B4 109.5(8) . . ?
C97 N12 B4 125.1(7) . . ?
C2 C1 C6 122.0(5) . . ?
C2 C1 N3 119.3(5) . . ?
C6 C1 N3 118.8(5) . . ?
C3 C2 C1 118.1(6) . . ?
C3 C2 C10 120.0(6) . . ?
C1 C2 C10 121.9(5) . . ?
C4 C3 C2 121.4(6) . . ?
C3 C4 C5 120.6(6) . . ?
C4 C5 C6 119.7(6) . . ?
C5 C6 C1 118.2(6) . . ?
C5 C6 C7 120.6(6) . . ?
C1 C6 C7 121.1(5) . . ?
C6 C7 C9 110.3(6) . . ?
C6 C7 C8 113.3(7) . . ?
C9 C7 C8 109.4(7) . . ?
C12 C10 C11 109.0(9) . . ?
C12 C10 C2 111.5(8) . . ?
C11 C10 C2 113.5(7) . . ?
C14 C13 N3 110.0(5) . . ?
C13 C14 N4 110.1(4) . . ?
C16 C15 C20 122.1(6) . . ?
C16 C15 N4 119.7(5) . . ?
C20 C15 N4 118.0(6) . . ?
C15 C16 C17 118.3(7) . . ?
C15 C16 C24A 127.8(10) . . ?
C17 C16 C24A 111.4(11) . . ?
C15 C16 C24 116.3(8) . . ?
C17 C16 C24 125.1(9) . . ?
C18 C17 C16 119.5(9) . . ?
C19 C18 C17 122.6(7) . . ?
C18 C19 C20 120.8(9) . . ?
C19 C20 C15 116.6(9) . . ?
C19 C20 C21 120.2(8) . . ?
C15 C20 C21 123.1(7) . . ?
C20 C21 C22 114.4(10) . . ?
C20 C21 C23 109.1(11) . . ?
C22 C21 C23 113.9(10) . . ?
C25 C24 C26 108.9(14) . . ?
C25 C24 C16 109.4(12) . . ?
C26 C24 C16 111.4(13) . . ?
C25A C24A C16 119(2) . . ?
C25A C24A C26A 108(2) . . ?
C16 C24A C26A 109(2) . . ?
C28 C27 N1 111.8(5) . . ?
C27 C28 N2 111.4(5) . . ?
C30 C29 C34 121.7(6) . . ?
C30 C29 N5 119.4(5) . . ?
C34 C29 N5 118.8(5) . . ?
C29 C30 C31 118.2(6) . . ?
C29 C30 C38 120.7(6) . . ?
C31 C30 C38 121.1(6) . . ?
C32 C31 C30 120.4(7) . . ?
C31 C32 C33 120.6(6) . . ?
C34 C33 C32 121.4(7) . . ?
C33 C34 C29 117.6(7) . . ?
C33 C34 C35 121.3(7) . . ?
C29 C34 C35 121.1(6) . . ?
C37 C35 C34 112.6(10) . . ?
C37 C35 C36 110.4(9) . . ?
C34 C35 C36 113.0(9) . . ?
C40 C38 C30 114.2(8) . . ?
C40 C38 C39 110.4(8) . . ?
C30 C38 C39 109.1(6) . . ?
C42 C41 N5 109.5(4) . . ?
C41 C42 N6 109.7(4) . . ?
C44 C43 N6 119.7(5) . . ?
C44 C43 C48 121.7(6) . . ?
N6 C43 C48 118.5(5) . . ?
C43 C44 C45 118.2(6) . . ?
C43 C44 C52 121.0(5) . . ?
C45 C44 C52 120.8(6) . . ?
C46 C45 C44 120.3(7) . . ?
C47 C46 C45 121.0(7) . . ?
C46 C47 C48 121.4(7) . . ?
C47 C48 C43 117.2(7) . . ?
C47 C48 C49 122.3(6) . . ?
C43 C48 C49 120.5(6) . . ?
C48 C49 C51 115.4(9) . . ?
C48 C49 C50 111.0(6) . . ?
C51 C49 C50 106.5(8) . . ?
C54 C52 C44 111.3(6) . . ?
C54 C52 C53 109.7(7) . . ?
C44 C52 C53 111.5(6) . . ?
C60 C55 C56 121.9(5) . . ?
C60 C55 N9 120.2(5) . . ?
C56 C55 N9 117.9(5) . . ?
C57 C56 C55 117.6(7) . . ?
C57 C56 C64 121.0(7) . . ?
C55 C56 C64 121.4(6) . . ?
C58 C57 C56 121.4(7) . . ?
C57 C58 C59 120.6(6) . . ?
C58 C59 C60 120.1(7) . . ?
C55 C60 C59 118.4(6) . . ?
C55 C60 C61 121.2(5) . . ?
C59 C60 C61 120.4(6) . . ?
C60 C61 C63 112.1(6) . . ?
C60 C61 C62 110.7(9) . . ?
C63 C61 C62 111.3(7) . . ?
C65 C64 C66 109.4(8) . . ?
C65 C64 C56 110.9(9) . . ?
C66 C64 C56 110.1(8) . . ?
C68 C67 N9 108.4(5) . . ?
C67 C68 N10 110.5(5) . . ?
C74 C69 N10 119.7(7) . . ?
C74 C69 C70 122.7(6) . . ?
N10 C69 C70 117.5(6) . . ?
C71 C70 C69 115.7(8) . . ?
C71 C70 C78 120.3(8) . . ?
C69 C70 C78 123.9(6) . . ?
C72 C71 C70 120.3(9) . . ?
C73 C72 C71 123.5(8) . . ?
C72 C73 C74 120.6(9) . . ?
C69 C74 C73 117.1(8) . . ?
C69 C74 C75 119.6(7) . . ?
C73 C74 C75 123.3(8) . . ?
C74 C75 C76 116.0(8) . . ?
C74 C75 C77 112.9(10) . . ?
C76 C75 C77 108.3(9) . . ?
C70 C78 C80 115.1(8) . . ?
C70 C78 C79 110.2(7) . . ?
C80 C78 C79 110.7(10) . . ?
N7 C81 C82 117(2) . . ?
N7A C81A C82A 111.2(8) . . ?
N8 C82 C81 103.6(17) . . ?
N8A C82A C81A 117.4(8) . . ?
C84 C83 C88 120.6(6) . . ?
C84 C83 N11 118.5(8) . . ?
C88 C83 N11 120.9(8) . . ?
N11 C83A C88A 115.6(14) . . ?
N11 C83A C84A 124.1(14) . . ?
C88A C83A C84A 120.3(6) . . ?
C83 C84 C85 120.1(6) . . ?
C83 C84 C92 119.1(8) . . ?
C85 C84 C92 120.8(9) . . ?
C85A C84A C83A 119.8(6) . . ?
C85A C84A C92A 124.1(14) . . ?
C83A C84A C92A 116.1(13) . . ?
C86 C85 C84 119.4(6) . . ?
C86A C85A C84A 120.0(6) . . ?
C87 C86 C85 120.3(6) . . ?
C87A C86A C85A 120.3(6) . . ?
C86 C87 C88 120.6(6) . . ?
C86A C87A C88A 119.9(6) . . ?
C83 C88 C87 118.8(5) . . ?
C83 C88 C89 121.1(9) . . ?
C87 C88 C89 119.8(9) . . ?
C83A C88A C87A 119.8(6) . . ?
C83A C88A C89A 125.9(14) . . ?
C87A C88A C89A 114.4(14) . . ?
C90 C89 C91 109.0(7) . . ?
C90 C89 C88 109.4(7) . . ?
C91 C89 C88 108.9(7) . . ?
C91A C89A C88A 110.8(8) . . ?
C91A C89A C90A 110.6(8) . . ?
C88A C89A C90A 110.5(8) . . ?
C84 C92 C93 112.4(13) . . ?
C84 C92 C94 108.6(12) . . ?
C93 C92 C94 109.4(7) . . ?
C96 C95 N11 109.0(8) . . ?
C95 C96 N12 110.2(9) . . ?
C98 C97 N12 121.0(9) . . ?
C98 C97 C102 116.6(10) . . ?
N12 C97 C102 122.4(10) . . ?
C97 C98 C99 125.2(12) . . ?
C97 C98 C106 119.9(10) . . ?
C99 C98 C106 114.6(12) . . ?
C100 C99 C98 120.8(14) . . ?
C99 C100 C101 120.1(14) . . ?
C100 C101 C102 121.4(13) . . ?
C97 C102 C101 115.2(12) . . ?
C97 C102 C103 120.7(12) . . ?
C101 C102 C103 124.1(12) . . ?
C105 C103 C104 120.2(16) . . ?
C105 C103 C102 104.4(12) . . ?
C104 C103 C102 108.4(16) . . ?
C98 C106 C108 110.6(11) . . ?
C98 C106 C107 111.9(12) . . ?
C108 C106 C107 109.0(12) . . ?
C106 C107 Sn2 102.7(9) . . ?
C109 C110 C111 109.6(8) . . ?
C112 C111 C110 109.4(8) . . ?
C111 C112 C113 109.9(8) . . ?
C112 C113 C114 109.3(8) . . ?
N1 B1 N4 131.2(5) . . ?
N1 B1 N3 125.8(4) . . ?
N4 B1 N3 103.0(4) . . ?
N2 B2 N6 125.1(5) . . ?
N2 B2 N5 130.7(5) . . ?
N6 B2 N5 104.2(4) . . ?
N7 B3 N9 121.7(15) . . ?
N7A B3 N9 128.1(7) . . ?
N7 B3 N10 134.1(15) . . ?
N7A B3 N10 128.2(7) . . ?
N9 B3 N10 103.6(4) . . ?
N8 B4 N11 119.0(11) . . ?
N8A B4 N11 136.1(7) . . ?
N8 B4 N12 126.2(9) . . ?
N8A B4 N12 124.3(7) . . ?
N11 B4 N12 99.4(6) . . ?
C94A C92A C84A 98.4(7) . . ?
C94A C92A C93A 109.8(8) . . ?
C84A C92A C93A 115(2) . . ?
B3 N7A C81A 129.8(12) . . ?

_refine_diff_density_max         2.332
_refine_diff_density_min         -1.124
_refine_diff_density_rms         0.150

####################################################################### 
# 
# 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_(L2)Ge(OCH2NMe2)(OH)
_database_code_depnum_ccdc_archive 'CCDC 1921779'
loop_
_audit_author_name
_audit_author_address
'Simon Aldridge'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2019-06-09 deposited with the CCDC.	2019-07-18 downloaded from the CCDC.
;
#==============================================================================
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3

_oxford_structure_analysis_title 173rgek16
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H87 B2 Ge N7 O2'
_chemical_formula_sum            'C58 H87 B2 Ge N7 O2'
_chemical_formula_weight         1008.55

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'
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'
Ge Ge -1.0885 0.8855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.45390(10)
_cell_length_b                   18.6681(2)
_cell_length_c                   23.0034(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5777.50(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    28580
_cell_measurement_theta_min      3.9990
_cell_measurement_theta_max      76.2410

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_F_000             2168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.064
_shelx_estimated_absorpt_T_min   0.823
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81545
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5035
_diffrn_reflns_number            65291
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.806
_diffrn_reflns_theta_max         76.457
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12052
_reflns_number_gt                11469
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.814
_reflns_Friedel_fraction_max     0.990
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0407P)²+0.6354P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5004 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.031(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12052
_refine_ls_number_parameters     650
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0270
_refine_ls_wR_factor_ref         0.0714
_refine_ls_wR_factor_gt          0.0695
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge01 Ge 0.74398(2) 0.67682(2) 0.26181(2) 0.02830(6) Uani 1 1 d . . . . .
O1 O 0.69189(13) 0.60626(9) 0.22112(7) 0.0399(3) Uani 1 1 d . . . . .
H1 H 0.672253 0.573906 0.243756 0.048 Uiso 1 1 calc R U . . .
O2 O 0.83095(12) 0.63821(9) 0.30989(7) 0.0398(3) Uani 1 1 d . . . . .
N1 N 0.65160(13) 0.72854(10) 0.30175(8) 0.0318(3) Uani 1 1 d . . . . .
N2 N 0.79142(13) 0.74018(9) 0.20915(8) 0.0309(3) Uani 1 1 d . . . . .
N3 N 0.60985(13) 0.64578(10) 0.38848(8) 0.0320(3) Uani 1 1 d . . . . .
N4 N 0.57161(14) 0.76461(10) 0.39944(8) 0.0333(4) Uani 1 1 d . . . . .
N5 N 0.78606(13) 0.75624(9) 0.09759(8) 0.0305(3) Uani 1 1 d . . . . .
N6 N 0.89999(12) 0.67633(10) 0.13125(7) 0.0291(3) Uani 1 1 d . . . . .
N7 N 0.91988(19) 0.73350(14) 0.35273(11) 0.0509(5) Uani 1 1 d . . . . .
C1 C 0.60515(16) 0.78153(12) 0.26205(11) 0.0385(4) Uani 1 1 d . . . . .
H1A H 0.548416 0.804238 0.282331 0.046 Uiso 1 1 calc R U . . .
H1B H 0.578431 0.755854 0.227790 0.046 Uiso 1 1 calc R U . . .
C2 C 0.6754(2) 0.84014(12) 0.24103(12) 0.0438(5) Uani 1 1 d . . . . .
H2A H 0.676228 0.879203 0.270132 0.053 Uiso 1 1 calc R U . . .
H2B H 0.649158 0.860190 0.204266 0.053 Uiso 1 1 calc R U . . .
C3 C 0.78236(17) 0.81466(11) 0.23084(10) 0.0386(5) Uani 1 1 d . . . . .
H3A H 0.814364 0.847218 0.202489 0.046 Uiso 1 1 calc R U . . .
H3B H 0.819467 0.818627 0.267864 0.046 Uiso 1 1 calc R U . . .
C4 C 0.61026(16) 0.57522(11) 0.36349(10) 0.0333(4) Uani 1 1 d . . . . .
C5 C 0.53685(18) 0.55752(12) 0.32257(11) 0.0387(5) Uani 1 1 d . . . . .
C6 C 0.5388(2) 0.48994(14) 0.29642(13) 0.0506(6) Uani 1 1 d . . . . .
H6 H 0.490436 0.477827 0.267962 0.061 Uiso 1 1 calc R U . . .
C7 C 0.6107(3) 0.44074(14) 0.31185(14) 0.0569(7) Uani 1 1 d . . . . .
H7 H 0.612581 0.395265 0.293344 0.068 Uiso 1 1 calc R U . . .
C8 C 0.6796(2) 0.45718(14) 0.35375(14) 0.0511(6) Uani 1 1 d . . . . .
H8 H 0.727163 0.422095 0.364749 0.061 Uiso 1 1 calc R U . . .
C9 C 0.68149(17) 0.52431(12) 0.38067(11) 0.0387(5) Uani 1 1 d . . . . .
C10 C 0.7549(2) 0.53797(13) 0.42905(12) 0.0480(5) Uani 1 1 d . . . . .
H10 H 0.756067 0.590649 0.436900 0.058 Uiso 1 1 calc R U . . .
C11 C 0.8608(2) 0.51451(18) 0.41341(17) 0.0635(8) Uani 1 1 d . . . . .
H11A H 0.863424 0.462151 0.410727 0.095 Uiso 1 1 calc R U . . .
H11B H 0.906946 0.530918 0.443554 0.095 Uiso 1 1 calc R U . . .
H11C H 0.879678 0.535458 0.375937 0.095 Uiso 1 1 calc R U . . .
C12 C 0.7216(3) 0.5000(2) 0.48463(15) 0.0754(11) Uani 1 1 d . . . . .
H12A H 0.655309 0.517031 0.495670 0.113 Uiso 1 1 calc R U . . .
H12B H 0.768705 0.510442 0.515986 0.113 Uiso 1 1 calc R U . . .
H12C H 0.719330 0.448200 0.477847 0.113 Uiso 1 1 calc R U . . .
C13 C 0.45131(18) 0.60820(14) 0.30820(12) 0.0442(5) Uani 1 1 d . . . . .
H13 H 0.473202 0.657740 0.318674 0.053 Uiso 1 1 calc R U . . .
C14 C 0.3618(2) 0.59039(18) 0.34572(16) 0.0588(7) Uani 1 1 d . . . . .
H14A H 0.308147 0.624481 0.337600 0.088 Uiso 1 1 calc R U . . .
H14B H 0.380340 0.593489 0.386839 0.088 Uiso 1 1 calc R U . . .
H14C H 0.339042 0.541702 0.336937 0.088 Uiso 1 1 calc R U . . .
C15 C 0.4241(2) 0.6087(2) 0.24457(15) 0.0712(9) Uani 1 1 d . . . . .
H15A H 0.396526 0.562032 0.233704 0.107 Uiso 1 1 calc R U . . .
H15B H 0.483577 0.618410 0.221276 0.107 Uiso 1 1 calc R U . . .
H15C H 0.374457 0.646146 0.237407 0.107 Uiso 1 1 calc R U . . .
C16 C 0.56742(18) 0.65759(13) 0.44357(10) 0.0382(5) Uani 1 1 d . . . . .
H16 H 0.556414 0.621659 0.472092 0.046 Uiso 1 1 calc R U . . .
C17 C 0.54497(19) 0.72678(13) 0.44975(10) 0.0396(5) Uani 1 1 d . . . . .
H17 H 0.515319 0.747380 0.483298 0.048 Uiso 1 1 calc R U . . .
C18 C 0.54111(18) 0.83772(11) 0.39161(10) 0.0361(5) Uani 1 1 d . . . . .
C19 C 0.44075(19) 0.85269(13) 0.38082(11) 0.0420(5) Uani 1 1 d . . . . .
C20 C 0.4125(2) 0.92423(15) 0.37237(14) 0.0538(6) Uani 1 1 d . . . . .
H20 H 0.344669 0.935545 0.365357 0.065 Uiso 1 1 calc R U . . .
C21 C 0.4818(3) 0.97798(15) 0.37414(15) 0.0609(8) Uani 1 1 d . . . . .
H21 H 0.461727 1.026152 0.367919 0.073 Uiso 1 1 calc R U . . .
C22 C 0.5802(3) 0.96291(14) 0.38481(14) 0.0573(7) Uani 1 1 d . . . . .
H22 H 0.627153 1.000909 0.385618 0.069 Uiso 1 1 calc R U . . .
C23 C 0.6124(2) 0.89278(13) 0.39450(12) 0.0454(5) Uani 1 1 d . . . . .
C24 C 0.7190(2) 0.87612(17) 0.41012(16) 0.0597(7) Uani 1 1 d . . . . .
H24 H 0.736208 0.829248 0.391650 0.072 Uiso 1 1 calc R U . . .
C25 C 0.7282(3) 0.8665(2) 0.47606(18) 0.0760(10) Uani 1 1 d . . . . .
H25A H 0.703948 0.909623 0.495732 0.114 Uiso 1 1 calc R U . . .
H25B H 0.798068 0.858510 0.486292 0.114 Uiso 1 1 calc R U . . .
H25C H 0.688574 0.825108 0.488321 0.114 Uiso 1 1 calc R U . . .
C26 C 0.7937(3) 0.9311(3) 0.3886(3) 0.0975(15) Uani 1 1 d . . . . .
H26A H 0.785003 0.938205 0.346697 0.146 Uiso 1 1 calc R U . . .
H26B H 0.861253 0.913859 0.396303 0.146 Uiso 1 1 calc R U . . .
H26C H 0.783074 0.976576 0.408898 0.146 Uiso 1 1 calc R U . . .
C27 C 0.36180(19) 0.79457(15) 0.37753(13) 0.0480(6) Uani 1 1 d . . . . .
H27 H 0.395782 0.747448 0.383228 0.058 Uiso 1 1 calc R U . . .
C28 C 0.3113(3) 0.79285(18) 0.31805(15) 0.0609(7) Uani 1 1 d . . . . .
H28A H 0.278189 0.838770 0.310932 0.091 Uiso 1 1 calc R U . . .
H28B H 0.262044 0.754193 0.317235 0.091 Uiso 1 1 calc R U . . .
H28C H 0.361325 0.784468 0.287831 0.091 Uiso 1 1 calc R U . . .
C29 C 0.2853(3) 0.8029(2) 0.42605(17) 0.0726(9) Uani 1 1 d . . . . .
H29A H 0.319068 0.801951 0.463792 0.109 Uiso 1 1 calc R U . . .
H29B H 0.237353 0.763434 0.424059 0.109 Uiso 1 1 calc R U . . .
H29C H 0.250341 0.848587 0.421462 0.109 Uiso 1 1 calc R U . . .
C30 C 0.71091(16) 0.80971(11) 0.08767(9) 0.0324(4) Uani 1 1 d . . . . .
C31 C 0.61024(17) 0.78957(13) 0.08698(10) 0.0374(5) Uani 1 1 d . . . . .
C32 C 0.53989(19) 0.84278(15) 0.07568(13) 0.0481(6) Uani 1 1 d . . . . .
H32 H 0.471373 0.830506 0.075194 0.058 Uiso 1 1 calc R U . . .
C33 C 0.5674(2) 0.91228(16) 0.06528(14) 0.0542(7) Uani 1 1 d . . . . .
H33 H 0.518137 0.947518 0.057684 0.065 Uiso 1 1 calc R U . . .
C34 C 0.6665(2) 0.93116(14) 0.06581(13) 0.0487(6) Uani 1 1 d . . . . .
H34 H 0.684888 0.979312 0.057866 0.058 Uiso 1 1 calc R U . . .
C35 C 0.74015(19) 0.88077(12) 0.07782(10) 0.0379(4) Uani 1 1 d . . . . .
C36 C 0.84783(19) 0.90462(13) 0.07907(14) 0.0466(6) Uani 1 1 d . . . . .
H36 H 0.888870 0.863267 0.092768 0.056 Uiso 1 1 calc R U . . .
C37 C 0.8832(3) 0.92470(19) 0.01823(17) 0.0694(9) Uani 1 1 d . . . . .
H37A H 0.875712 0.883404 -0.007709 0.104 Uiso 1 1 calc R U . . .
H37B H 0.953248 0.938904 0.019763 0.104 Uiso 1 1 calc R U . . .
H37C H 0.843267 0.964709 0.003522 0.104 Uiso 1 1 calc R U . . .
C38 C 0.8651(2) 0.96719(16) 0.12092(16) 0.0586(7) Uani 1 1 d . . . . .
H38A H 0.830379 1.009771 0.106486 0.088 Uiso 1 1 calc R U . . .
H38B H 0.936455 0.977203 0.123585 0.088 Uiso 1 1 calc R U . . .
H38C H 0.839501 0.954631 0.159487 0.088 Uiso 1 1 calc R U . . .
C39 C 0.57904(18) 0.71219(14) 0.09631(11) 0.0432(5) Uani 1 1 d . . . . .
H39 H 0.619641 0.692466 0.129019 0.052 Uiso 1 1 calc R U . . .
C40 C 0.4695(2) 0.70407(18) 0.11263(13) 0.0547(7) Uani 1 1 d . . . . .
H40A H 0.454510 0.734669 0.146125 0.082 Uiso 1 1 calc R U . . .
H40B H 0.455782 0.653996 0.122605 0.082 Uiso 1 1 calc R U . . .
H40C H 0.427886 0.718341 0.079628 0.082 Uiso 1 1 calc R U . . .
C41 C 0.6000(2) 0.66700(17) 0.04258(15) 0.0601(7) Uani 1 1 d . . . . .
H41A H 0.561642 0.685609 0.009661 0.090 Uiso 1 1 calc R U . . .
H41B H 0.580762 0.617221 0.050092 0.090 Uiso 1 1 calc R U . . .
H41C H 0.671071 0.669089 0.033411 0.090 Uiso 1 1 calc R U . . .
C42 C 0.84053(17) 0.72821(12) 0.05083(9) 0.0340(4) Uani 1 1 d . . . . .
H42 H 0.831472 0.740891 0.011184 0.041 Uiso 1 1 calc R U . . .
C43 C 0.90713(16) 0.68095(13) 0.07055(9) 0.0336(4) Uani 1 1 d . . . . .
H43 H 0.952289 0.654586 0.047091 0.040 Uiso 1 1 calc R U . . .
C44 C 0.98102(15) 0.64626(11) 0.16413(9) 0.0301(4) Uani 1 1 d . . . . .
C45 C 1.06625(17) 0.68821(12) 0.17247(11) 0.0388(5) Uani 1 1 d . . . . .
C46 C 1.14298(19) 0.66023(16) 0.20621(14) 0.0518(6) Uani 1 1 d . . . . .
H46 H 1.200813 0.688212 0.212969 0.062 Uiso 1 1 calc R U . . .
C47 C 1.1364(2) 0.59273(16) 0.22992(15) 0.0567(7) Uani 1 1 d . . . . .
H47 H 1.188743 0.574956 0.253573 0.068 Uiso 1 1 calc R U . . .
C48 C 1.0538(2) 0.55077(14) 0.21940(13) 0.0467(6) Uani 1 1 d . . . . .
H48 H 1.050779 0.503780 0.235159 0.056 Uiso 1 1 calc R U . . .
C49 C 0.97486(16) 0.57619(12) 0.18605(10) 0.0350(4) Uani 1 1 d . . . . .
C50 C 0.88909(17) 0.52735(12) 0.17101(11) 0.0394(5) Uani 1 1 d . . . . .
H50 H 0.830778 0.558006 0.160638 0.047 Uiso 1 1 calc R U . . .
C51 C 0.8583(2) 0.47870(15) 0.22103(15) 0.0578(7) Uani 1 1 d . . . . .
H51A H 0.909983 0.442566 0.227545 0.087 Uiso 1 1 calc R U . . .
H51B H 0.795563 0.454882 0.211368 0.087 Uiso 1 1 calc R U . . .
H51C H 0.849672 0.507364 0.256362 0.087 Uiso 1 1 calc R U . . .
C52 C 0.9168(3) 0.48329(19) 0.11759(15) 0.0648(8) Uani 1 1 d . . . . .
H52A H 0.937307 0.515469 0.086127 0.097 Uiso 1 1 calc R U . . .
H52B H 0.859243 0.455127 0.105029 0.097 Uiso 1 1 calc R U . . .
H52C H 0.971796 0.450975 0.127282 0.097 Uiso 1 1 calc R U . . .
C53 C 1.0784(2) 0.76193(14) 0.14513(12) 0.0455(5) Uani 1 1 d . . . . .
H53 H 1.020214 0.769798 0.118841 0.055 Uiso 1 1 calc R U . . .
C54 C 1.1720(3) 0.7660(2) 0.10785(18) 0.0744(10) Uani 1 1 d . . . . .
H54A H 1.230815 0.763306 0.132890 0.112 Uiso 1 1 calc R U . . .
H54B H 1.172655 0.811414 0.086430 0.112 Uiso 1 1 calc R U . . .
H54C H 1.172697 0.726025 0.080267 0.112 Uiso 1 1 calc R U . . .
C55 C 1.0771(3) 0.82107(17) 0.19040(16) 0.0690(8) Uani 1 1 d . . . . .
H55A H 1.015965 0.817655 0.213423 0.103 Uiso 1 1 calc R U . . .
H55B H 1.079576 0.867746 0.170958 0.103 Uiso 1 1 calc R U . . .
H55C H 1.134808 0.815995 0.216042 0.103 Uiso 1 1 calc R U . . .
C56 C 0.92507(17) 0.66985(16) 0.31745(11) 0.0458(5) Uani 1 1 d . . . . .
H56A H 0.953072 0.682237 0.278944 0.055 Uiso 1 1 calc R U . . .
H56B H 0.970296 0.634881 0.336094 0.055 Uiso 1 1 calc R U . . .
C57 C 1.0187(3) 0.7662(3) 0.3551(2) 0.0893(13) Uani 1 1 d . . . . .
H57A H 1.017410 0.807205 0.381751 0.134 Uiso 1 1 calc R U . . .
H57B H 1.037773 0.782557 0.316192 0.134 Uiso 1 1 calc R U . . .
H57C H 1.067006 0.730886 0.369005 0.134 Uiso 1 1 calc R U . . .
C58 C 0.8859(3) 0.71749(19) 0.41132(13) 0.0599(7) Uani 1 1 d . . . . .
H58A H 0.817033 0.700395 0.409902 0.090 Uiso 1 1 calc R U . . .
H58B H 0.889344 0.760933 0.435154 0.090 Uiso 1 1 calc R U . . .
H58C H 0.928285 0.680362 0.428391 0.090 Uiso 1 1 calc R U . . .
B1 B 0.61405(16) 0.71417(12) 0.35895(10) 0.0289(4) Uani 1 1 d . . . . .
B2 B 0.82272(16) 0.72477(12) 0.15041(10) 0.0279(4) Uani 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
Ge01 O1 1.7614(16) . ?
Ge01 O2 1.7640(16) . ?
Ge01 N2 1.8096(17) . ?
Ge01 N1 1.8223(17) . ?
O2 C56 1.408(3) . ?
N1 B1 1.435(3) . ?
N1 C1 1.484(3) . ?
N2 B2 1.444(3) . ?
N2 C3 1.482(3) . ?
N3 C16 1.407(3) . ?
N3 C4 1.437(3) . ?
N3 B1 1.447(3) . ?
N4 C17 1.402(3) . ?
N4 C18 1.436(3) . ?
N4 B1 1.442(3) . ?
N5 C42 1.403(3) . ?
N5 B2 1.437(3) . ?
N5 C30 1.439(3) . ?
N6 C43 1.402(3) . ?
N6 C44 1.441(3) . ?
N6 B2 1.447(3) . ?
N7 C56 1.441(4) . ?
N7 C58 1.455(4) . ?
N7 C57 1.464(4) . ?
C1 C2 1.524(3) . ?
C2 C3 1.534(3) . ?
C4 C5 1.404(3) . ?
C4 C9 1.406(3) . ?
C5 C6 1.398(4) . ?
C5 C13 1.526(3) . ?
C6 C7 1.381(5) . ?
C7 C8 1.372(5) . ?
C8 C9 1.398(4) . ?
C9 C10 1.510(4) . ?
C10 C12 1.529(4) . ?
C10 C11 1.533(4) . ?
C13 C15 1.509(4) . ?
C13 C14 1.519(4) . ?
C16 C17 1.334(4) . ?
C18 C19 1.401(4) . ?
C18 C23 1.408(4) . ?
C19 C20 1.402(4) . ?
C19 C27 1.520(4) . ?
C20 C21 1.371(5) . ?
C21 C22 1.375(5) . ?
C22 C23 1.397(4) . ?
C23 C24 1.510(4) . ?
C24 C26 1.519(5) . ?
C24 C25 1.532(5) . ?
C27 C29 1.526(4) . ?
C27 C28 1.528(4) . ?
C30 C35 1.402(3) . ?
C30 C31 1.406(3) . ?
C31 C32 1.396(3) . ?
C31 C39 1.520(4) . ?
C32 C33 1.370(4) . ?
C33 C34 1.379(4) . ?
C34 C35 1.394(3) . ?
C35 C36 1.516(4) . ?
C36 C37 1.525(4) . ?
C36 C38 1.531(4) . ?
C39 C41 1.523(4) . ?
C39 C40 1.529(4) . ?
C42 C43 1.337(3) . ?
C44 C45 1.402(3) . ?
C44 C49 1.404(3) . ?
C45 C46 1.393(4) . ?
C45 C53 1.522(3) . ?
C46 C47 1.376(4) . ?
C47 C48 1.380(4) . ?
C48 C49 1.394(3) . ?
C49 C50 1.511(3) . ?
C50 C51 1.523(4) . ?
C50 C52 1.525(4) . ?
C53 C55 1.518(4) . ?
C53 C54 1.526(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ge01 O2 106.95(8) . . ?
O1 Ge01 N2 105.87(8) . . ?
O2 Ge01 N2 116.93(8) . . ?
O1 Ge01 N1 113.13(8) . . ?
O2 Ge01 N1 110.65(8) . . ?
N2 Ge01 N1 103.40(8) . . ?
C56 O2 Ge01 120.17(16) . . ?
B1 N1 C1 122.72(17) . . ?
B1 N1 Ge01 127.12(15) . . ?
C1 N1 Ge01 109.27(13) . . ?
B2 N2 C3 121.73(17) . . ?
B2 N2 Ge01 126.80(14) . . ?
C3 N2 Ge01 111.03(13) . . ?
C16 N3 C4 120.36(18) . . ?
C16 N3 B1 107.47(17) . . ?
C4 N3 B1 128.37(18) . . ?
C17 N4 C18 120.60(19) . . ?
C17 N4 B1 107.77(18) . . ?
C18 N4 B1 130.72(18) . . ?
C42 N5 B2 108.46(17) . . ?
C42 N5 C30 120.27(17) . . ?
B2 N5 C30 131.22(17) . . ?
C43 N6 C44 119.65(16) . . ?
C43 N6 B2 108.32(17) . . ?
C44 N6 B2 128.86(17) . . ?
C56 N7 C58 111.6(2) . . ?
C56 N7 C57 108.8(3) . . ?
C58 N7 C57 109.7(3) . . ?
N1 C1 C2 114.36(19) . . ?
C1 C2 C3 114.06(17) . . ?
N2 C3 C2 114.80(18) . . ?
C5 C4 C9 120.6(2) . . ?
C5 C4 N3 118.8(2) . . ?
C9 C4 N3 120.6(2) . . ?
C6 C5 C4 119.2(2) . . ?
C6 C5 C13 118.7(2) . . ?
C4 C5 C13 122.0(2) . . ?
C7 C6 C5 120.2(3) . . ?
C8 C7 C6 120.4(3) . . ?
C7 C8 C9 121.6(2) . . ?
C8 C9 C4 118.0(2) . . ?
C8 C9 C10 119.3(2) . . ?
C4 C9 C10 122.6(2) . . ?
C9 C10 C12 110.2(3) . . ?
C9 C10 C11 112.8(2) . . ?
C12 C10 C11 109.7(2) . . ?
C15 C13 C14 111.1(2) . . ?
C15 C13 C5 113.4(3) . . ?
C14 C13 C5 109.8(2) . . ?
C17 C16 N3 109.86(19) . . ?
C16 C17 N4 110.0(2) . . ?
C19 C18 C23 121.3(2) . . ?
C19 C18 N4 119.1(2) . . ?
C23 C18 N4 119.5(2) . . ?
C18 C19 C20 118.4(3) . . ?
C18 C19 C27 122.7(2) . . ?
C20 C19 C27 118.9(2) . . ?
C21 C20 C19 120.5(3) . . ?
C20 C21 C22 120.7(3) . . ?
C21 C22 C23 121.3(3) . . ?
C22 C23 C18 117.7(3) . . ?
C22 C23 C24 121.7(3) . . ?
C18 C23 C24 120.5(2) . . ?
C23 C24 C26 114.3(3) . . ?
C23 C24 C25 109.7(3) . . ?
C26 C24 C25 110.4(3) . . ?
C19 C27 C29 111.2(3) . . ?
C19 C27 C28 111.7(2) . . ?
C29 C27 C28 110.9(3) . . ?
C35 C30 C31 121.4(2) . . ?
C35 C30 N5 119.0(2) . . ?
C31 C30 N5 119.6(2) . . ?
C32 C31 C30 117.7(2) . . ?
C32 C31 C39 121.0(2) . . ?
C30 C31 C39 121.3(2) . . ?
C33 C32 C31 121.5(2) . . ?
C32 C33 C34 120.1(2) . . ?
C33 C34 C35 121.1(3) . . ?
C34 C35 C30 118.1(2) . . ?
C34 C35 C36 119.0(2) . . ?
C30 C35 C36 122.9(2) . . ?
C35 C36 C37 110.7(3) . . ?
C35 C36 C38 112.4(2) . . ?
C37 C36 C38 110.0(2) . . ?
C31 C39 C41 111.1(2) . . ?
C31 C39 C40 113.3(2) . . ?
C41 C39 C40 108.8(2) . . ?
C43 C42 N5 109.63(19) . . ?
C42 C43 N6 109.42(18) . . ?
C45 C44 C49 121.3(2) . . ?
C45 C44 N6 118.24(19) . . ?
C49 C44 N6 120.45(19) . . ?
C46 C45 C44 118.2(2) . . ?
C46 C45 C53 119.3(2) . . ?
C44 C45 C53 122.4(2) . . ?
C47 C46 C45 121.1(2) . . ?
C46 C47 C48 120.1(2) . . ?
C47 C48 C49 121.1(2) . . ?
C48 C49 C44 118.0(2) . . ?
C48 C49 C50 120.2(2) . . ?
C44 C49 C50 121.7(2) . . ?
C49 C50 C51 113.2(2) . . ?
C49 C50 C52 108.8(2) . . ?
C51 C50 C52 110.7(2) . . ?
C55 C53 C45 111.9(2) . . ?
C55 C53 C54 111.0(3) . . ?
C45 C53 C54 111.5(3) . . ?
O2 C56 N7 111.8(2) . . ?
N1 B1 N4 127.6(2) . . ?
N1 B1 N3 127.52(19) . . ?
N4 B1 N3 104.92(17) . . ?
N5 B2 N2 127.56(19) . . ?
N5 B2 N6 104.16(17) . . ?
N2 B2 N6 128.26(19) . . ?

_refine_diff_density_max         0.207
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.032

_vrf_PLAT420_173rgek16           
;
PROBLEM: D-H Without Acceptor       O1     --  H1    ...     Please Check. 
RESPONSE: The above mentioned H atom is a part of 
the germanium hydroxide fragment. Due to the bulk of the ligand, the OH is
protected from hydrogen bond acceptors.
;
####################################################################### 
# 
# 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_(L3)H2
_database_code_depnum_ccdc_archive 'CCDC 1921774'
loop_
_audit_author_name
_audit_author_address
'Simon Aldridge'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2019-06-09 deposited with the CCDC.	2019-07-18 downloaded from the CCDC.
;
#==============================================================================
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3

_oxford_structure_analysis_title 125nloek16_a
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H78 B2 N6'
_chemical_formula_sum            'C58 H78 B2 N6'
_chemical_formula_weight         880.88

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.91100(10)
_cell_length_b                   12.82550(10)
_cell_length_c                   38.0195(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.5040(10)
_cell_angle_gamma                90
_cell_volume                     5320.21(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    23325
_cell_measurement_theta_min      3.4460
_cell_measurement_theta_max      76.2125

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_F_000             1912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.480
_shelx_estimated_absorpt_T_min   0.919
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92655
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            62493
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         3.637
_diffrn_reflns_theta_max         76.214
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11074
_reflns_number_gt                9667
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0581P)²+1.4563P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11074
_refine_ls_number_parameters     701
_refine_ls_number_restraints     224
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1169
_refine_ls_wR_factor_gt          0.1113
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.62239(8) 0.63177(7) 0.40219(2) 0.02584(19) Uani 1 1 d . . . . .
H1 H 0.576249 0.604046 0.385555 0.031 Uiso 1 1 calc R U . . .
N2 N 0.73555(9) 0.48949(7) 0.35540(2) 0.0278(2) Uani 1 1 d . . . . .
H2 H 0.698795 0.544342 0.346253 0.033 Uiso 1 1 calc R U . . .
N3 N 0.46077(9) 0.76977(8) 0.41424(3) 0.0300(2) Uani 1 1 d . . . . .
N4 N 0.65472(9) 0.81505(7) 0.43062(2) 0.02732(19) Uani 1 1 d . . . . .
N5 N 0.76104(9) 0.29060(7) 0.34045(2) 0.0278(2) Uani 1 1 d . . . . .
N6 N 0.71060(8) 0.40349(7) 0.29617(2) 0.02641(19) Uani 1 1 d . . . . .
C1 C 0.72573(9) 0.57345(8) 0.41295(3) 0.0237(2) Uani 1 1 d . . . . .
C2 C 0.77334(11) 0.58348(9) 0.44692(3) 0.0310(2) Uani 1 1 d . . . . .
H2A H 0.736006 0.630675 0.462826 0.037 Uiso 1 1 calc R U . . .
C3 C 0.87414(12) 0.52592(10) 0.45793(3) 0.0368(3) Uani 1 1 d . . . . .
H3 H 0.905548 0.534146 0.481150 0.044 Uiso 1 1 calc R U . . .
C4 C 0.92884(11) 0.45663(9) 0.43514(3) 0.0344(3) Uani 1 1 d . . . . .
H4 H 0.996765 0.415849 0.442738 0.041 Uiso 1 1 calc R U . . .
C5 C 0.88397(10) 0.44705(9) 0.40115(3) 0.0291(2) Uani 1 1 d . . . . .
H5 H 0.923665 0.401248 0.385255 0.035 Uiso 1 1 calc R U . . .
C6 C 0.78192(9) 0.50309(8) 0.38975(3) 0.0238(2) Uani 1 1 d . . . . .
C7 C 0.35430(10) 0.72088(9) 0.39990(3) 0.0307(2) Uani 1 1 d . . . . .
C8 C 0.31646(11) 0.74637(10) 0.36573(3) 0.0337(3) Uani 1 1 d . . . . .
C9 C 0.21365(12) 0.69568(13) 0.35189(4) 0.0465(3) Uani 1 1 d . . . . .
H9 H 0.186424 0.711587 0.328698 0.056 Uiso 1 1 calc R U . . .
C10 C 0.15127(13) 0.62302(14) 0.37137(5) 0.0575(4) Uani 1 1 d . . . . .
H10 H 0.081945 0.588570 0.361528 0.069 Uiso 1 1 calc R U . . .
C11 C 0.18913(14) 0.60008(14) 0.40518(5) 0.0595(4) Uani 1 1 d . . . . .
H11 H 0.144633 0.550278 0.418444 0.071 Uiso 1 1 calc R U . . .
C12 C 0.29102(13) 0.64816(12) 0.42033(4) 0.0441(3) Uani 1 1 d D . . . .
C13 C 0.3247(10) 0.6355(7) 0.45920(15) 0.0556(15) Uani 0.517(16) 1 d D U P A 1
H13 H 0.399558 0.679538 0.462330 0.067 Uiso 0.517(16) 1 calc R U P A 1
C13A C 0.3350(12) 0.6162(7) 0.45685(18) 0.0590(17) Uani 0.483(16) 1 d D U P A 2
H13A H 0.425672 0.626523 0.458571 0.071 Uiso 0.483(16) 1 calc R U P A 2
C14 C 0.3670(11) 0.5268(7) 0.46903(19) 0.085(2) Uani 0.517(16) 1 d D U P A 1
H14A H 0.300541 0.477019 0.464564 0.127 Uiso 0.517(16) 1 calc R U P A 1
H14B H 0.389611 0.525134 0.494029 0.127 Uiso 0.517(16) 1 calc R U P A 1
H14C H 0.438255 0.507967 0.454866 0.127 Uiso 0.517(16) 1 calc R U P A 1
C14A C 0.3060(11) 0.5043(5) 0.4637(2) 0.0729(19) Uani 0.483(16) 1 d D U P A 2
H14D H 0.216848 0.494856 0.464173 0.109 Uiso 0.483(16) 1 calc R U P A 2
H14E H 0.341192 0.483541 0.486485 0.109 Uiso 0.483(16) 1 calc R U P A 2
H14F H 0.340776 0.460980 0.445085 0.109 Uiso 0.483(16) 1 calc R U P A 2
C15 C 0.2346(8) 0.6797(6) 0.4855(3) 0.0596(16) Uani 0.517(16) 1 d D U P A 1
H15A H 0.154952 0.645340 0.482485 0.089 Uiso 0.517(16) 1 calc R U P A 1
H15B H 0.225260 0.754799 0.481550 0.089 Uiso 0.517(16) 1 calc R U P A 1
H15C H 0.265379 0.667512 0.509439 0.089 Uiso 0.517(16) 1 calc R U P A 1
C15A C 0.2723(12) 0.6901(6) 0.4820(3) 0.069(2) Uani 0.483(16) 1 d D U P A 2
H15D H 0.183394 0.686484 0.478331 0.103 Uiso 0.483(16) 1 calc R U P A 2
H15E H 0.300621 0.761419 0.477611 0.103 Uiso 0.483(16) 1 calc R U P A 2
H15F H 0.292372 0.670284 0.506244 0.103 Uiso 0.483(16) 1 calc R U P A 2
C16 C 0.38458(13) 0.82628(11) 0.34379(4) 0.0414(3) Uani 1 1 d . . . . .
H16 H 0.446570 0.860319 0.359549 0.050 Uiso 1 1 calc R U . . .
C17 C 0.3010(2) 0.91151(18) 0.32977(7) 0.0832(7) Uani 1 1 d . . . . .
H17A H 0.239609 0.880904 0.313895 0.125 Uiso 1 1 calc R U . . .
H17B H 0.349728 0.962927 0.316919 0.125 Uiso 1 1 calc R U . . .
H17C H 0.259799 0.945756 0.349437 0.125 Uiso 1 1 calc R U . . .
C18 C 0.45458(17) 0.77342(15) 0.31405(4) 0.0589(4) Uani 1 1 d . . . . .
H18A H 0.515574 0.725504 0.324039 0.088 Uiso 1 1 calc R U . . .
H18B H 0.495993 0.826492 0.299914 0.088 Uiso 1 1 calc R U . . .
H18C H 0.397064 0.734382 0.299119 0.088 Uiso 1 1 calc R U . . .
C19 C 0.45971(11) 0.87082(10) 0.42832(3) 0.0349(3) Uani 1 1 d . . . . .
H19 H 0.389200 0.913684 0.430554 0.042 Uiso 1 1 calc R U . . .
C20 C 0.57342(11) 0.89733(9) 0.43808(3) 0.0337(3) Uani 1 1 d . . . . .
H20 H 0.596054 0.961934 0.448497 0.040 Uiso 1 1 calc R U . . .
C21 C 0.78454(10) 0.83084(8) 0.43244(3) 0.0267(2) Uani 1 1 d . . . . .
C22 C 0.84260(11) 0.83985(9) 0.46538(3) 0.0307(2) Uani 1 1 d . . . . .
C23 C 0.96906(12) 0.85644(10) 0.46602(4) 0.0383(3) Uani 1 1 d . . . . .
H23 H 1.010318 0.864071 0.487976 0.046 Uiso 1 1 calc R U . . .
C24 C 1.03506(12) 0.86193(11) 0.43533(4) 0.0413(3) Uani 1 1 d . . . . .
H24 H 1.121221 0.872338 0.436343 0.050 Uiso 1 1 calc R U . . .
C25 C 0.97644(12) 0.85235(10) 0.40301(4) 0.0372(3) Uani 1 1 d . . . . .
H25 H 1.023019 0.855609 0.382042 0.045 Uiso 1 1 calc R U . . .
C26 C 0.85016(11) 0.83802(9) 0.40089(3) 0.0298(2) Uani 1 1 d . . . . .
C27 C 0.78461(12) 0.83550(10) 0.36536(3) 0.0342(3) Uani 1 1 d . . . . .
H27 H 0.712848 0.787715 0.367967 0.041 Uiso 1 1 calc R U . . .
C28 C 0.73318(18) 0.94231(13) 0.35657(4) 0.0557(4) Uani 1 1 d . . . . .
H28A H 0.682307 0.966730 0.376021 0.084 Uiso 1 1 calc R U . . .
H28B H 0.683231 0.937878 0.335072 0.084 Uiso 1 1 calc R U . . .
H28C H 0.800777 0.991351 0.352933 0.084 Uiso 1 1 calc R U . . .
C29 C 0.86183(18) 0.79169(16) 0.33589(4) 0.0631(5) Uani 1 1 d . . . . .
H29A H 0.811417 0.784887 0.314554 0.095 Uiso 1 1 calc R U . . .
H29B H 0.893420 0.723036 0.342737 0.095 Uiso 1 1 calc R U . . .
H29C H 0.930566 0.838832 0.331332 0.095 Uiso 1 1 calc R U . . .
C30 C 0.77264(13) 0.83037(10) 0.49967(3) 0.0369(3) Uani 1 1 d . . . . .
H30 H 0.688246 0.804657 0.493975 0.044 Uiso 1 1 calc R U . . .
C31 C 0.83263(16) 0.75251(12) 0.52498(4) 0.0487(3) Uani 1 1 d . . . . .
H31A H 0.843300 0.685447 0.513032 0.073 Uiso 1 1 calc R U . . .
H31B H 0.780252 0.743033 0.545539 0.073 Uiso 1 1 calc R U . . .
H31C H 0.912775 0.779158 0.532571 0.073 Uiso 1 1 calc R U . . .
C32 C 0.76069(16) 0.93622(12) 0.51804(4) 0.0516(4) Uani 1 1 d . . . . .
H32A H 0.842519 0.964202 0.523134 0.077 Uiso 1 1 calc R U . . .
H32B H 0.715895 0.927485 0.540075 0.077 Uiso 1 1 calc R U . . .
H32C H 0.716011 0.984657 0.502661 0.077 Uiso 1 1 calc R U . . .
C33 C 0.78597(10) 0.23464(8) 0.37238(3) 0.0271(2) Uani 1 1 d . . . . .
C34 C 0.69134(12) 0.22048(9) 0.39662(3) 0.0351(3) Uani 1 1 d . . . . .
C35 C 0.71846(14) 0.16687(10) 0.42764(4) 0.0415(3) Uani 1 1 d . . . . .
H35 H 0.656272 0.157971 0.444716 0.050 Uiso 1 1 calc R U . . .
C36 C 0.83339(14) 0.12662(10) 0.43404(3) 0.0409(3) Uani 1 1 d . . . . .
H36 H 0.849747 0.090105 0.455305 0.049 Uiso 1 1 calc R U . . .
C37 C 0.92503(12) 0.13927(9) 0.40956(3) 0.0350(3) Uani 1 1 d . . . . .
H37 H 1.003712 0.110133 0.413982 0.042 Uiso 1 1 calc R U . . .
C38 C 0.90369(11) 0.19418(9) 0.37844(3) 0.0290(2) Uani 1 1 d . . . . .
C39 C 1.0057(2) 0.20756(17) 0.35266(10) 0.0362(6) Uani 0.866(3) 1 d D U P B 1
H39 H 0.977876 0.257732 0.334110 0.043 Uiso 0.866(3) 1 calc R U P B 1
C39A C 1.0142(12) 0.1948(9) 0.3478(9) 0.040(2) Uani 0.134(3) 1 d D U P B 2
H39A H 0.972901 0.185407 0.324437 0.048 Uiso 0.134(3) 1 calc R U P B 2
C40 C 1.03340(18) 0.10353(15) 0.33496(5) 0.0513(5) Uani 0.866(3) 1 d D U P B 1
H40A H 1.052225 0.051089 0.352957 0.077 Uiso 0.866(3) 1 calc R U P B 1
H40B H 1.103890 0.111610 0.319396 0.077 Uiso 0.866(3) 1 calc R U P B 1
H40C H 0.961861 0.081086 0.321155 0.077 Uiso 0.866(3) 1 calc R U P B 1
C40A C 1.1088(11) 0.1072(7) 0.3516(3) 0.051(2) Uani 0.134(3) 1 d D U P B 2
H40D H 1.156744 0.102180 0.330005 0.077 Uiso 0.134(3) 1 calc R U P B 2
H40E H 1.066526 0.041027 0.355776 0.077 Uiso 0.134(3) 1 calc R U P B 2
H40F H 1.163665 0.122473 0.371507 0.077 Uiso 0.134(3) 1 calc R U P B 2
C41 C 1.12282(14) 0.25139(16) 0.36991(5) 0.0539(5) Uani 0.866(3) 1 d D U P B 1
H41A H 1.103152 0.315587 0.382652 0.081 Uiso 0.866(3) 1 calc R U P B 1
H41B H 1.183270 0.266608 0.351707 0.081 Uiso 0.866(3) 1 calc R U P B 1
H41C H 1.156666 0.199901 0.386383 0.081 Uiso 0.866(3) 1 calc R U P B 1
C41A C 1.0807(10) 0.3000(7) 0.3468(3) 0.050(2) Uani 0.134(3) 1 d D U P B 2
H41D H 1.125217 0.310765 0.368961 0.075 Uiso 0.134(3) 1 calc R U P B 2
H41E H 1.020649 0.356040 0.343438 0.075 Uiso 0.134(3) 1 calc R U P B 2
H41F H 1.138665 0.300410 0.327225 0.075 Uiso 0.134(3) 1 calc R U P B 2
C42 C 0.5600(9) 0.2543(9) 0.3869(3) 0.0474(11) Uani 0.543(12) 1 d D U P C 1
H42 H 0.565064 0.294087 0.364295 0.057 Uiso 0.543(12) 1 calc R U P C 1
C42A C 0.5640(12) 0.2609(12) 0.3910(3) 0.0518(14) Uani 0.457(12) 1 d D U P C 2
H42A H 0.568695 0.326937 0.377146 0.062 Uiso 0.457(12) 1 calc R U P C 2
C43 C 0.5061(4) 0.3278(5) 0.41409(19) 0.0696(14) Uani 0.543(12) 1 d D U P C 1
H43A H 0.422972 0.347941 0.406808 0.104 Uiso 0.543(12) 1 calc R U P C 1
H43B H 0.557428 0.390262 0.416043 0.104 Uiso 0.543(12) 1 calc R U P C 1
H43C H 0.503020 0.292579 0.436932 0.104 Uiso 0.543(12) 1 calc R U P C 1
C43A C 0.4958(6) 0.2835(8) 0.42528(18) 0.0753(17) Uani 0.457(12) 1 d D U P C 2
H43D H 0.482184 0.218034 0.437974 0.113 Uiso 0.457(12) 1 calc R U P C 2
H43E H 0.416680 0.316077 0.419794 0.113 Uiso 0.457(12) 1 calc R U P C 2
H43F H 0.544891 0.330704 0.439959 0.113 Uiso 0.457(12) 1 calc R U P C 2
C44 C 0.4758(7) 0.1614(4) 0.3801(2) 0.0667(15) Uani 0.543(12) 1 d D U P C 1
H44A H 0.467977 0.120516 0.401768 0.100 Uiso 0.543(12) 1 calc R U P C 1
H44B H 0.510450 0.117513 0.361598 0.100 Uiso 0.543(12) 1 calc R U P C 1
H44C H 0.394734 0.186397 0.372668 0.100 Uiso 0.543(12) 1 calc R U P C 1
C44A C 0.4947(8) 0.1797(7) 0.3692(2) 0.0630(16) Uani 0.457(12) 1 d D U P C 2
H44D H 0.536282 0.169821 0.346656 0.094 Uiso 0.457(12) 1 calc R U P C 2
H44E H 0.410740 0.203895 0.364824 0.094 Uiso 0.457(12) 1 calc R U P C 2
H44F H 0.492764 0.113438 0.381959 0.094 Uiso 0.457(12) 1 calc R U P C 2
C45 C 0.74208(11) 0.23537(9) 0.30887(3) 0.0314(2) Uani 1 1 d . . . . .
H45 H 0.749512 0.161959 0.306331 0.038 Uiso 1 1 calc R U . . .
C46 C 0.71205(11) 0.30147(9) 0.28294(3) 0.0304(2) Uani 1 1 d . . . . .
H46 H 0.694494 0.282268 0.259290 0.037 Uiso 1 1 calc R U . . .
C47 C 0.68991(10) 0.49313(9) 0.27457(3) 0.0271(2) Uani 1 1 d . . . . .
C48 C 0.79127(11) 0.55422(10) 0.26466(3) 0.0327(2) Uani 1 1 d . . . . .
C49 C 0.76880(14) 0.64227(11) 0.24405(4) 0.0416(3) Uani 1 1 d . . . . .
H49 H 0.835133 0.686110 0.237641 0.050 Uiso 1 1 calc R U . . .
C50 C 0.65149(15) 0.66666(11) 0.23282(4) 0.0464(3) Uani 1 1 d . . . . .
H50 H 0.638226 0.725989 0.218320 0.056 Uiso 1 1 calc R U . . .
C51 C 0.55367(13) 0.60552(11) 0.24251(3) 0.0416(3) Uani 1 1 d . . . . .
H51 H 0.473656 0.623205 0.234458 0.050 Uiso 1 1 calc R U . . .
C52 C 0.56975(11) 0.51804(10) 0.26393(3) 0.0320(2) Uani 1 1 d . . . . .
C53 C 0.46222(11) 0.45094(10) 0.27522(4) 0.0382(3) Uani 1 1 d . . . . .
H53 H 0.488561 0.376494 0.273308 0.046 Uiso 1 1 calc R U . . .
C54 C 0.34855(14) 0.46435(15) 0.25182(5) 0.0591(4) Uani 1 1 d . . . . .
H54A H 0.313752 0.533920 0.255458 0.089 Uiso 1 1 calc R U . . .
H54B H 0.287580 0.411371 0.257905 0.089 Uiso 1 1 calc R U . . .
H54C H 0.371484 0.456338 0.227102 0.089 Uiso 1 1 calc R U . . .
C55 C 0.42717(13) 0.47007(13) 0.31350(4) 0.0465(3) Uani 1 1 d . . . . .
H55A H 0.499343 0.460267 0.328667 0.070 Uiso 1 1 calc R U . . .
H55B H 0.363057 0.420716 0.320314 0.070 Uiso 1 1 calc R U . . .
H55C H 0.396638 0.541500 0.316073 0.070 Uiso 1 1 calc R U . . .
C56 C 0.92134(12) 0.52323(12) 0.27505(4) 0.0410(3) Uani 1 1 d . . . . .
H56 H 0.919762 0.500422 0.300195 0.049 Uiso 1 1 calc R U . . .
C57 C 1.01486(14) 0.61179(14) 0.27225(4) 0.0538(4) Uani 1 1 d . . . . .
H57A H 1.025844 0.630249 0.247461 0.081 Uiso 1 1 calc R U . . .
H57B H 1.093421 0.589070 0.282312 0.081 Uiso 1 1 calc R U . . .
H57C H 0.985160 0.672743 0.285174 0.081 Uiso 1 1 calc R U . . .
C58 C 0.96533(13) 0.43078(13) 0.25322(5) 0.0539(4) Uani 1 1 d . . . . .
H58A H 0.909916 0.371559 0.256596 0.081 Uiso 1 1 calc R U . . .
H58B H 1.048331 0.411267 0.260760 0.081 Uiso 1 1 calc R U . . .
H58C H 0.965979 0.450199 0.228291 0.081 Uiso 1 1 calc R U . . .
B1 B 0.58417(11) 0.73148(10) 0.41542(3) 0.0256(2) Uani 1 1 d . . . . .
B2 B 0.73941(11) 0.39943(10) 0.33313(3) 0.0254(2) Uani 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
N1 C1 1.4106(13) . ?
N1 B1 1.4373(15) . ?
N2 C6 1.4072(13) . ?
N2 B2 1.4330(15) . ?
N3 C19 1.4021(15) . ?
N3 C7 1.4244(15) . ?
N3 B1 1.4335(15) . ?
N4 C20 1.4091(15) . ?
N4 C21 1.4319(14) . ?
N4 B1 1.4379(15) . ?
N5 C45 1.4079(14) . ?
N5 C33 1.4342(14) . ?
N5 B2 1.4423(15) . ?
N6 C46 1.4020(14) . ?
N6 C47 1.4296(14) . ?
N6 B2 1.4383(15) . ?
C1 C2 1.3936(15) . ?
C1 C6 1.4063(15) . ?
C2 C3 1.3864(17) . ?
C3 C4 1.3806(19) . ?
C4 C5 1.3834(17) . ?
C5 C6 1.3913(15) . ?
C7 C8 1.3986(17) . ?
C7 C12 1.3998(18) . ?
C8 C9 1.3956(18) . ?
C8 C16 1.5196(19) . ?
C9 C10 1.375(2) . ?
C10 C11 1.378(3) . ?
C11 C12 1.392(2) . ?
C12 C13A 1.521(6) . ?
C12 C13 1.528(6) . ?
C13 C14 1.514(6) . ?
C13 C15 1.518(6) . ?
C13A C14A 1.493(7) . ?
C13A C15A 1.514(6) . ?
C16 C17 1.517(2) . ?
C16 C18 1.529(2) . ?
C19 C20 1.3360(18) . ?
C21 C22 1.4033(15) . ?
C21 C26 1.4053(17) . ?
C22 C23 1.3962(18) . ?
C22 C30 1.5212(18) . ?
C23 C24 1.378(2) . ?
C24 C25 1.3859(19) . ?
C25 C26 1.3916(17) . ?
C26 C27 1.5233(16) . ?
C27 C29 1.516(2) . ?
C27 C28 1.517(2) . ?
C30 C31 1.5299(19) . ?
C30 C32 1.5328(19) . ?
C33 C34 1.4018(17) . ?
C33 C38 1.4025(16) . ?
C34 C35 1.3947(19) . ?
C34 C42A 1.496(17) . ?
C34 C42 1.540(13) . ?
C35 C36 1.376(2) . ?
C36 C37 1.382(2) . ?
C37 C38 1.3946(16) . ?
C38 C39 1.500(3) . ?
C38 C39A 1.68(3) . ?
C39 C40 1.526(3) . ?
C39 C41 1.538(3) . ?
C39A C40A 1.531(8) . ?
C39A C41A 1.532(8) . ?
C42 C43 1.522(6) . ?
C42 C44 1.526(6) . ?
C42A C44A 1.529(7) . ?
C42A C43A 1.532(7) . ?
C45 C46 1.3389(17) . ?
C47 C52 1.4055(16) . ?
C47 C48 1.4094(17) . ?
C48 C49 1.3950(18) . ?
C48 C56 1.5226(17) . ?
C49 C50 1.382(2) . ?
C50 C51 1.377(2) . ?
C51 C52 1.3966(18) . ?
C52 C53 1.5199(19) . ?
C53 C55 1.528(2) . ?
C53 C54 1.5298(18) . ?
C56 C58 1.527(2) . ?
C56 C57 1.531(2) . ?

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
C1 N1 B1 127.15(9) . . ?
C6 N2 B2 129.50(9) . . ?
C19 N3 C7 122.92(10) . . ?
C19 N3 B1 108.40(10) . . ?
C7 N3 B1 128.59(10) . . ?
C20 N4 C21 120.57(9) . . ?
C20 N4 B1 107.66(9) . . ?
C21 N4 B1 130.60(9) . . ?
C45 N5 C33 119.70(9) . . ?
C45 N5 B2 107.44(9) . . ?
C33 N5 B2 132.62(9) . . ?
C46 N6 C47 123.14(9) . . ?
C46 N6 B2 108.29(9) . . ?
C47 N6 B2 128.49(9) . . ?
C2 C1 C6 118.65(10) . . ?
C2 C1 N1 120.68(10) . . ?
C6 C1 N1 120.67(9) . . ?
C3 C2 C1 121.27(11) . . ?
C4 C3 C2 119.96(11) . . ?
C3 C4 C5 119.48(11) . . ?
C4 C5 C6 121.39(11) . . ?
C5 C6 C1 119.22(10) . . ?
C5 C6 N2 120.34(10) . . ?
C1 C6 N2 120.43(9) . . ?
C8 C7 C12 121.89(12) . . ?
C8 C7 N3 119.06(11) . . ?
C12 C7 N3 119.05(11) . . ?
C9 C8 C7 118.11(12) . . ?
C9 C8 C16 120.17(12) . . ?
C7 C8 C16 121.72(11) . . ?
C10 C9 C8 120.85(14) . . ?
C9 C10 C11 120.10(14) . . ?
C10 C11 C12 121.55(15) . . ?
C11 C12 C7 117.49(14) . . ?
C11 C12 C13A 120.2(5) . . ?
C7 C12 C13A 122.2(5) . . ?
C11 C12 C13 122.5(4) . . ?
C7 C12 C13 119.5(4) . . ?
C14 C13 C15 112.3(5) . . ?
C14 C13 C12 114.0(5) . . ?
C15 C13 C12 116.5(8) . . ?
C14A C13A C15A 113.2(6) . . ?
C14A C13A C12 110.7(6) . . ?
C15A C13A C12 105.4(8) . . ?
C17 C16 C8 112.55(14) . . ?
C17 C16 C18 111.24(15) . . ?
C8 C16 C18 110.91(12) . . ?
C20 C19 N3 109.30(10) . . ?
C19 C20 N4 109.76(10) . . ?
C22 C21 C26 121.80(11) . . ?
C22 C21 N4 119.56(10) . . ?
C26 C21 N4 118.63(10) . . ?
C23 C22 C21 117.80(11) . . ?
C23 C22 C30 120.04(11) . . ?
C21 C22 C30 122.16(11) . . ?
C24 C23 C22 121.11(11) . . ?
C23 C24 C25 120.38(12) . . ?
C24 C25 C26 120.79(12) . . ?
C25 C26 C21 118.09(11) . . ?
C25 C26 C27 120.73(11) . . ?
C21 C26 C27 121.11(10) . . ?
C29 C27 C28 112.27(13) . . ?
C29 C27 C26 113.81(12) . . ?
C28 C27 C26 110.25(10) . . ?
C22 C30 C31 112.08(12) . . ?
C22 C30 C32 111.41(11) . . ?
C31 C30 C32 109.22(11) . . ?
C34 C33 C38 121.53(11) . . ?
C34 C33 N5 119.08(10) . . ?
C38 C33 N5 119.39(10) . . ?
C35 C34 C33 117.89(12) . . ?
C35 C34 C42A 118.7(5) . . ?
C33 C34 C42A 123.4(5) . . ?
C35 C34 C42 122.2(4) . . ?
C33 C34 C42 119.6(4) . . ?
C36 C35 C34 121.38(12) . . ?
C35 C36 C37 120.06(12) . . ?
C36 C37 C38 120.96(12) . . ?
C37 C38 C33 118.16(11) . . ?
C37 C38 C39 119.53(15) . . ?
C33 C38 C39 122.31(14) . . ?
C37 C38 C39A 118.3(7) . . ?
C33 C38 C39A 123.0(8) . . ?
C38 C39 C40 109.83(17) . . ?
C38 C39 C41 112.4(2) . . ?
C40 C39 C41 109.94(17) . . ?
C40A C39A C41A 109.3(7) . . ?
C40A C39A C38 114.6(16) . . ?
C41A C39A C38 111.4(15) . . ?
C43 C42 C44 111.2(5) . . ?
C43 C42 C34 112.0(7) . . ?
C44 C42 C34 112.2(9) . . ?
C34 C42A C44A 107.2(9) . . ?
C34 C42A C43A 113.7(11) . . ?
C44A C42A C43A 110.5(6) . . ?
C46 C45 N5 110.04(10) . . ?
C45 C46 N6 109.28(10) . . ?
C52 C47 C48 121.93(11) . . ?
C52 C47 N6 119.37(10) . . ?
C48 C47 N6 118.71(10) . . ?
C49 C48 C47 117.76(12) . . ?
C49 C48 C56 121.06(12) . . ?
C47 C48 C56 121.15(11) . . ?
C50 C49 C48 120.98(13) . . ?
C51 C50 C49 120.43(12) . . ?
C50 C51 C52 121.31(12) . . ?
C51 C52 C47 117.56(12) . . ?
C51 C52 C53 121.75(11) . . ?
C47 C52 C53 120.69(11) . . ?
C52 C53 C55 112.24(11) . . ?
C52 C53 C54 113.33(13) . . ?
C55 C53 C54 109.12(12) . . ?
C48 C56 C58 110.99(11) . . ?
C48 C56 C57 114.11(13) . . ?
C58 C56 C57 108.98(12) . . ?
N3 B1 N1 124.70(10) . . ?
N3 B1 N4 104.86(10) . . ?
N1 B1 N4 130.38(10) . . ?
N2 B2 N6 122.74(10) . . ?
N2 B2 N5 132.19(10) . . ?
N6 B2 N5 104.93(9) . . ?

_refine_diff_density_max         0.406
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.036

####################################################################### 
# 
# 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_(L1)Ge
_database_code_depnum_ccdc_archive 'CCDC 1921775'
loop_
_audit_author_name
_audit_author_address
'Simon Aldridge'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2019-06-09 deposited with the CCDC.	2019-07-18 downloaded from the CCDC.
;
#==============================================================================
_audit_creation_date             2016-12-07
_audit_creation_method           CRYSTALS_ver_14.61_build_6156

_oxford_structure_analysis_title 6630
_chemical_name_systematic        .
_chemical_melting_point          'not measured'

_refine_special_details          
; 
One solvent molecule (pentane) was found to be disordered 
around a special position. A void of 37Å was detected in 
the structure. As a test SQUEEZE was applied but no further 
electron density was found in these voids and it made no 
difference to the R-value. The model became significant worse 
by deleting the solvent molecule and applying SQUEEZE. 
Hence the structure is published without the use of SQUEEZE.  
;

_cell_length_a                   12.9973(1)
_cell_length_b                   20.9096(1)
_cell_length_c                   21.1512(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.4323(7)
_cell_angle_gamma                90
_cell_volume                     5590.98(8)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c '
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0090 0.0039 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ge -1.0885 0.8855 16.0816 2.8509 6.3747 0.2516 3.7068 11.4468 3.6830 54.7625
2.1313 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Li 0.0008 0.0003 1.1282 3.9546 0.7508 1.0524 0.6175 85.3905 0.4653 168.2610
0.0377 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C135 H170 B5 Ge2.50 Li0.50 N15 
# Dc =      1.33 Fooo =   2383.00 Mu =     12.71 M =   2241.94
# Found Formula = C113 H164 B4 Ge2 N12 
# Dc =      1.12 FOOO =   2020.00 Mu =     10.33 M =   1879.05

_chemical_formula_sum            'C113 H164 B4 Ge2 N12'
_chemical_formula_moiety         '2(C54 H76 B2 Ge N6), C5 H12)'
_chemical_compound_source        .
_chemical_formula_weight         1879.05


_cell_measurement_reflns_used    38196
_cell_measurement_theta_min      4
_cell_measurement_theta_max      76
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            clear_pale_colourless
_exptl_crystal_size_min          0.10
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_max          0.21

_exptl_crystal_density_diffrn    1.116
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2020.000
_exptl_absorpt_coefficient_mu    1.033

# Sheldrick geometric approximatio 0.82 0.90 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  1.00
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      150
_diffrn_reflns_number            76021
_reflns_number_total             11663
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_av_sigmaI/netI    0.0327
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 11663 
# Theoretical number of reflections is about 23384 


_diffrn_reflns_theta_min         3.013
_diffrn_reflns_theta_max         76.116
_diffrn_measured_fraction_theta_max 0.996

_diffrn_reflns_theta_full        76.116
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       26
_reflns_limit_h_min              -16
_reflns_limit_h_max              15
_reflns_limit_k_min              0
_reflns_limit_k_max              26
_reflns_limit_l_min              0
_reflns_limit_l_max              26


_oxford_diffrn_Wilson_B_factor   2.27
_oxford_diffrn_Wilson_scale      0.17

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.63
_refine_diff_density_max         0.29


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         11609
_refine_ls_number_restraints     76
_refine_ls_number_parameters     641
_oxford_refine_ls_R_factor_ref   0.0337
_refine_ls_wR_factor_ref         0.0848
_refine_ls_goodness_of_fit_ref   0.9944
_refine_ls_shift/su_max          0.0028416
_refine_ls_shift/su_mean         0.0000838


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        11610
_refine_ls_R_factor_all          0.0337
_refine_ls_wR_factor_all         0.0848

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                10696
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_gt          0.0818

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² + 1.85P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ge1 Ge 0.931480(10) 0.316642(7) 0.340446(7) 0.0291 1.0000 Uani . . . . . .
N2 N 0.83403(7) 0.25816(5) 0.29573(5) 0.0242 1.0000 Uani . . . . . .
C3 C 0.87085(9) 0.22790(6) 0.24190(6) 0.0298 1.0000 Uani . . . . . .
C4 C 0.99059(9) 0.22350(6) 0.26340(6) 0.0296 1.0000 Uani . . . . . .
N5 N 1.02842(7) 0.28439(5) 0.29596(5) 0.0248 1.0000 Uani . . . . . .
B6 B 1.13424(10) 0.30747(6) 0.30158(6) 0.0229 1.0000 Uani . . . . . .
N7 N 1.17180(7) 0.37156(5) 0.31828(5) 0.0249 1.0000 Uani . . . . . .
C8 C 1.11541(8) 0.42785(5) 0.32884(6) 0.0256 1.0000 Uani . U . . . .
C9 C 1.10922(9) 0.44306(6) 0.39243(6) 0.0284 1.0000 Uani . . . . . .
C10 C 1.05413(11) 0.49822(7) 0.40173(8) 0.0393 1.0000 Uani . . . . . .
C11 C 1.00592(12) 0.53597(7) 0.34996(9) 0.0475 1.0000 Uani . . . . . .
C12 C 1.01272(12) 0.52043(7) 0.28801(9) 0.0464 1.0000 Uani . U . . . .
C13 C 1.06871(10) 0.46636(7) 0.27573(7) 0.0361 1.0000 Uani D U . . . .
C17 C 1.16129(10) 0.40105(7) 0.44945(6) 0.0330 1.0000 Uani . . . . . .
C18 C 1.10138(13) 0.40016(9) 0.50382(7) 0.0478 1.0000 Uani . . . . . .
C19 C 1.27659(11) 0.42099(8) 0.47667(8) 0.0442 1.0000 Uani . . . . . .
C20 C 1.27953(9) 0.37425(6) 0.31800(6) 0.0281 1.0000 Uani . . . . . .
C21 C 1.31188(9) 0.31672(6) 0.30264(6) 0.0276 1.0000 Uani . . . . . .
N22 N 1.22629(7) 0.27375(5) 0.29210(5) 0.0239 1.0000 Uani . . . . . .
C23 C 1.23904(8) 0.20877(6) 0.27441(6) 0.0244 1.0000 Uani . . . . . .
C24 C 1.25055(9) 0.19555(6) 0.21121(6) 0.0283 1.0000 Uani . . . . . .
C25 C 1.26033(10) 0.13155(7) 0.19460(7) 0.0373 1.0000 Uani . . . . . .
C26 C 1.25876(11) 0.08318(7) 0.23869(8) 0.0421 1.0000 Uani . . . . . .
C27 C 1.24879(11) 0.09717(7) 0.30094(7) 0.0376 1.0000 Uani . . . . . .
C28 C 1.23912(9) 0.16021(6) 0.32025(6) 0.0285 1.0000 Uani . . . . . .
C29 C 1.23070(11) 0.17650(7) 0.38904(7) 0.0346 1.0000 Uani . . . . . .
C30 C 1.19761(14) 0.12006(9) 0.42566(9) 0.0504 1.0000 Uani . . . . . .
C31 C 1.33526(13) 0.20440(10) 0.42824(7) 0.0484 1.0000 Uani . . . . . .
C32 C 1.24915(10) 0.24914(7) 0.16247(6) 0.0348 1.0000 Uani . . . . . .
C33 C 1.13562(12) 0.26668(10) 0.12794(8) 0.0509 1.0000 Uani . . . . . .
C34 C 1.31391(12) 0.23464(9) 0.11244(7) 0.0470 1.0000 Uani . . . . . .
B35 B 0.72968(9) 0.24590(6) 0.30450(6) 0.0207 1.0000 Uani . . . . . .
N36 N 0.69392(7) 0.25126(5) 0.36394(4) 0.0223 1.0000 Uani . . . . . .
C37 C 0.58733(9) 0.23319(6) 0.35102(6) 0.0252 1.0000 Uani . . . . . .
C38 C 0.55394(8) 0.21732(5) 0.28806(5) 0.0236 1.0000 Uani . . . . . .
N39 N 0.63785(7) 0.22430(4) 0.25686(4) 0.0203 1.0000 Uani . . . . . .
C40 C 0.61647(8) 0.22744(5) 0.18736(5) 0.0213 1.0000 Uani . . . . . .
C41 C 0.60824(9) 0.17079(6) 0.15110(6) 0.0247 1.0000 Uani . . . . . .
C42 C 0.58226(10) 0.17551(7) 0.08334(6) 0.0331 1.0000 Uani . . . . . .
C43 C 0.56688(11) 0.23415(7) 0.05280(6) 0.0366 1.0000 Uani . . . . . .
C44 C 0.57707(11) 0.28963(7) 0.08912(6) 0.0352 1.0000 Uani . . . . . .
C45 C 0.60178(10) 0.28751(6) 0.15705(6) 0.0286 1.0000 Uani . . . . . .
C46 C 0.60956(13) 0.34935(6) 0.19555(7) 0.0404 1.0000 Uani . . . . . .
C47 C 0.68737(18) 0.39567(9) 0.17768(14) 0.0734 1.0000 Uani . . . . . .
C48 C 0.50160(18) 0.38052(9) 0.18770(12) 0.0680 1.0000 Uani . . . . . .
C49 C 0.62759(10) 0.10586(6) 0.18351(6) 0.0295 1.0000 Uani . . . . . .
C50 C 0.52379(13) 0.07142(8) 0.18301(9) 0.0486 1.0000 Uani . . . . . .
C51 C 0.69810(13) 0.06400(7) 0.15214(9) 0.0456 1.0000 Uani . . . . . .
C52 C 0.74744(9) 0.27531(6) 0.42631(5) 0.0246 1.0000 Uani . . . . . .
C53 C 0.73544(10) 0.33999(6) 0.44079(6) 0.0299 1.0000 Uani . . . . . .
C54 C 0.78832(11) 0.36253(7) 0.50188(7) 0.0385 1.0000 Uani . . . . . .
C55 C 0.85048(11) 0.32238(9) 0.54673(7) 0.0450 1.0000 Uani . . . . . .
C56 C 0.86091(11) 0.25906(9) 0.53183(7) 0.0420 1.0000 Uani . . . . . .
C57 C 0.81010(9) 0.23390(7) 0.47129(6) 0.0318 1.0000 Uani . . . . . .
C58 C 0.82245(12) 0.16381(8) 0.45639(7) 0.0407 1.0000 Uani . . . . . .
C59 C 0.93748(15) 0.14780(10) 0.45732(11) 0.0608 1.0000 Uani . . . . . .
C60 C 0.78246(18) 0.12118(11) 0.50422(12) 0.0711 1.0000 Uani . . . . . .
C61 C 0.66532(13) 0.38477(6) 0.39278(7) 0.0384 1.0000 Uani . . . . . .
C62 C 0.72363(17) 0.44411(8) 0.37820(11) 0.0623 1.0000 Uani . . . . . .
C63 C 0.56735(12) 0.40453(8) 0.41638(8) 0.0478 1.0000 Uani . . . . . .
C14 C 1.0802(3) 0.4510(3) 0.20792(16) 0.0491 0.746(13) Uani D U P 1 1 .
C114 C 1.0726(11) 0.4497(10) 0.2057(4) 0.0590 0.254(13) Uani D U P 1 2 .
C15 C 1.1162(7) 0.5103(3) 0.17629(19) 0.0892 0.746(13) Uani D U P 1 1 .
C115 C 1.1646(10) 0.4816(10) 0.1844(5) 0.0817 0.254(13) Uani D U P 1 2 .
C16 C 0.9763(3) 0.4257(3) 0.1671(2) 0.0694 0.746(13) Uani D U P 1 1 .
C116 C 0.9716(10) 0.4591(10) 0.1525(6) 0.0874 0.254(13) Uani D U P 1 2 .
C71 C 0.3796(5) 0.5368(3) 0.1285(3) 0.0959 0.5000 Uani . . . 2 -1 .
C72 C 0.4610(7) 0.5444(4) 0.0908(4) 0.0853 0.5000 Uani . . . 2 -1 .
C73 C 0.4462(6) 0.5014(4) 0.0318(3) 0.0634 0.5000 Uani . . . 2 -1 .
C75 C 0.5120(6) 0.4665(3) -0.0678(4) 0.0745 0.5000 Uani . . . 2 -1 .
C74 C 0.5310(6) 0.5068(4) -0.0073(3) 0.0657 0.5000 Uani . . . 2 -1 .
H31 H 0.8484 0.2536 0.2015 0.0353 1.0000 Uiso R . . . . .
H32 H 0.8396 0.1848 0.2326 0.0361 1.0000 Uiso R . . . . .
H41 H 1.0204 0.2168 0.2252 0.0353 1.0000 Uiso R . . . . .
H42 H 1.0097 0.1877 0.2938 0.0362 1.0000 Uiso R . . . . .
H101 H 1.0501 0.5096 0.4450 0.0481 1.0000 Uiso R . . . . .
H111 H 0.9687 0.5726 0.3576 0.0574 1.0000 Uiso R . . . . .
H121 H 0.9815 0.5457 0.2528 0.0566 1.0000 Uiso R . . . . .
H171 H 1.1606 0.3572 0.4322 0.0391 1.0000 Uiso R . . . . .
H181 H 1.1321 0.3665 0.5354 0.0721 1.0000 Uiso R . . . . .
H182 H 1.1084 0.4418 0.5263 0.0710 1.0000 Uiso R . . . . .
H183 H 1.0263 0.3923 0.4853 0.0708 1.0000 Uiso R . . . . .
H191 H 1.3102 0.3940 0.5127 0.0661 1.0000 Uiso R . . . . .
H192 H 1.2788 0.4651 0.4927 0.0655 1.0000 Uiso R . . . . .
H193 H 1.3183 0.4191 0.4443 0.0649 1.0000 Uiso R . . . . .
H201 H 1.3185 0.4111 0.3269 0.0344 1.0000 Uiso R . . . . .
H211 H 1.3790 0.3049 0.2995 0.0329 1.0000 Uiso R . . . . .
H251 H 1.2684 0.1222 0.1525 0.0452 1.0000 Uiso R . . . . .
H261 H 1.2639 0.0402 0.2267 0.0511 1.0000 Uiso R . . . . .
H271 H 1.2485 0.0632 0.3305 0.0451 1.0000 Uiso R . . . . .
H291 H 1.1776 0.2094 0.3852 0.0395 1.0000 Uiso R . . . . .
H301 H 1.1849 0.1362 0.4669 0.0749 1.0000 Uiso R . . . . .
H302 H 1.2532 0.0877 0.4350 0.0752 1.0000 Uiso R . . . . .
H303 H 1.1334 0.1004 0.4012 0.0747 1.0000 Uiso R . . . . .
H311 H 1.3267 0.2158 0.4716 0.0724 1.0000 Uiso R . . . . .
H312 H 1.3897 0.1715 0.4313 0.0719 1.0000 Uiso R . . . . .
H313 H 1.3554 0.2427 0.4071 0.0720 1.0000 Uiso R . . . . .
H321 H 1.2800 0.2876 0.1853 0.0409 1.0000 Uiso R . . . . .
H331 H 1.1334 0.3015 0.0976 0.0754 1.0000 Uiso R . . . . .
H332 H 1.0973 0.2809 0.1587 0.0743 1.0000 Uiso R . . . . .
H333 H 1.1004 0.2296 0.1041 0.0742 1.0000 Uiso R . . . . .
H341 H 1.3169 0.2733 0.0885 0.0700 1.0000 Uiso R . . . . .
H342 H 1.3853 0.2205 0.1333 0.0698 1.0000 Uiso R . . . . .
H343 H 1.2793 0.2022 0.0818 0.0693 1.0000 Uiso R . . . . .
H371 H 0.5490 0.2322 0.3841 0.0302 1.0000 Uiso R . . . . .
H381 H 0.4884 0.2030 0.2664 0.0280 1.0000 Uiso R . . . . .
H421 H 0.5763 0.1377 0.0580 0.0406 1.0000 Uiso R . . . . .
H431 H 0.5516 0.2374 0.0073 0.0438 1.0000 Uiso R . . . . .
H441 H 0.5670 0.3294 0.0678 0.0439 1.0000 Uiso R . . . . .
H461 H 0.6352 0.3382 0.2404 0.0489 1.0000 Uiso R . . . . .
H471 H 0.6928 0.4328 0.2043 0.1090 1.0000 Uiso R . . . . .
H472 H 0.7574 0.3762 0.1844 0.1095 1.0000 Uiso R . . . . .
H473 H 0.6635 0.4074 0.1332 0.1091 1.0000 Uiso R . . . . .
H481 H 0.5100 0.4187 0.2143 0.1003 1.0000 Uiso R . . . . .
H482 H 0.4744 0.3925 0.1420 0.1021 1.0000 Uiso R . . . . .
H483 H 0.4523 0.3523 0.2009 0.1018 1.0000 Uiso R . . . . .
H491 H 0.6633 0.1127 0.2296 0.0338 1.0000 Uiso R . . . . .
H501 H 0.5377 0.0302 0.2037 0.0719 1.0000 Uiso R . . . . .
H502 H 0.4805 0.0957 0.2053 0.0731 1.0000 Uiso R . . . . .
H503 H 0.4849 0.0646 0.1385 0.0724 1.0000 Uiso R . . . . .
H511 H 0.7158 0.0262 0.1777 0.0666 1.0000 Uiso R . . . . .
H512 H 0.7619 0.0860 0.1492 0.0669 1.0000 Uiso R . . . . .
H513 H 0.6618 0.0514 0.1085 0.0681 1.0000 Uiso R . . . . .
H541 H 0.7809 0.4055 0.5134 0.0461 1.0000 Uiso R . . . . .
H551 H 0.8860 0.3387 0.5871 0.0533 1.0000 Uiso R . . . . .
H561 H 0.9010 0.2316 0.5621 0.0505 1.0000 Uiso R . . . . .
H581 H 0.7807 0.1550 0.4134 0.0489 1.0000 Uiso R . . . . .
H591 H 0.9418 0.1038 0.4460 0.0897 1.0000 Uiso R . . . . .
H592 H 0.9822 0.1540 0.5011 0.0910 1.0000 Uiso R . . . . .
H593 H 0.9617 0.1739 0.4250 0.0908 1.0000 Uiso R . . . . .
H601 H 0.7907 0.0771 0.4939 0.1053 1.0000 Uiso R . . . . .
H602 H 0.8242 0.1298 0.5493 0.1070 1.0000 Uiso R . . . . .
H603 H 0.7075 0.1289 0.4994 0.1063 1.0000 Uiso R . . . . .
H611 H 0.6407 0.3622 0.3529 0.0469 1.0000 Uiso R . . . . .
H621 H 0.6763 0.4719 0.3473 0.0934 1.0000 Uiso R . . . . .
H622 H 0.7520 0.4660 0.4185 0.0929 1.0000 Uiso R . . . . .
H623 H 0.7819 0.4312 0.3610 0.0931 1.0000 Uiso R . . . . .
H631 H 0.5229 0.4311 0.3838 0.0712 1.0000 Uiso R . . . . .
H632 H 0.5897 0.4286 0.4579 0.0711 1.0000 Uiso R . . . . .
H633 H 0.5282 0.3662 0.4237 0.0716 1.0000 Uiso R . . . . .
H141 H 1.1343 0.4184 0.2095 0.0575 0.746(13) Uiso R . P 1 1 .
H1141 H 1.0885 0.4037 0.2060 0.0709 0.254(13) Uiso R . P 1 2 .
H151 H 1.1279 0.4974 0.1346 0.1335 0.746(13) Uiso R . P 1 1 .
H152 H 1.1836 0.5266 0.2017 0.1339 0.746(13) Uiso R . P 1 1 .
H153 H 1.0631 0.5443 0.1686 0.1334 0.746(13) Uiso R . P 1 1 .
H1151 H 1.1687 0.4667 0.1420 0.1228 0.254(13) Uiso R . P 1 2 .
H1152 H 1.2302 0.4728 0.2145 0.1229 0.254(13) Uiso R . P 1 2 .
H1153 H 1.1539 0.5273 0.1820 0.1231 0.254(13) Uiso R . P 1 2 .
H161 H 0.9839 0.4183 0.1234 0.1038 0.746(13) Uiso R . P 1 1 .
H162 H 0.9197 0.4558 0.1656 0.1037 0.746(13) Uiso R . P 1 1 .
H163 H 0.9561 0.3860 0.1851 0.1038 0.746(13) Uiso R . P 1 1 .
H1161 H 0.9823 0.4432 0.1119 0.1309 0.254(13) Uiso R . P 1 2 .
H1162 H 0.9550 0.5039 0.1479 0.1310 0.254(13) Uiso R . P 1 2 .
H1163 H 0.9139 0.4364 0.1640 0.1309 0.254(13) Uiso R . P 1 2 .
H711 H 0.3893 0.5693 0.1617 0.1441 0.5000 Uiso R . . 2 -1 .
H712 H 0.3103 0.5413 0.1004 0.1438 0.5000 Uiso R . . 2 -1 .
H713 H 0.3849 0.4951 0.1485 0.1437 0.5000 Uiso R . . 2 -1 .
H721 H 0.4616 0.5893 0.0770 0.1018 0.5000 Uiso R . . 2 -1 .
H722 H 0.5299 0.5334 0.1191 0.1019 0.5000 Uiso R . . 2 -1 .
H731 H 0.3784 0.5117 0.0025 0.0757 0.5000 Uiso R . . 2 -1 .
H732 H 0.4420 0.4571 0.0459 0.0759 0.5000 Uiso R . . 2 -1 .
H751 H 0.5694 0.4729 -0.0895 0.1120 0.5000 Uiso R . . 2 -1 .
H752 H 0.4454 0.4786 -0.0964 0.1116 0.5000 Uiso R . . 2 -1 .
H753 H 0.5091 0.4217 -0.0560 0.1118 0.5000 Uiso R . . 2 -1 .
H741 H 0.5339 0.5521 -0.0198 0.0792 0.5000 Uiso R . . 2 -1 .
H742 H 0.5995 0.4946 0.0203 0.0790 0.5000 Uiso R . . 2 -1 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          2.839(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ge1 . N2 . 1.8541(9) yes
Ge1 . N5 . 1.8650(9) yes
N2 . C3 . 1.4759(14) yes
N2 . B35 . 1.4341(15) yes
C3 . C4 . 1.5194(16) yes
C3 . H31 . 0.994 no
C3 . H32 . 0.989 no
C4 . N5 . 1.4763(14) yes
C4 . H41 . 0.984 no
C4 . H42 . 0.980 no
N5 . B6 . 1.4362(15) yes
B6 . N7 . 1.4420(16) yes
B6 . N22 . 1.4422(15) yes
N7 . C8 . 1.4311(15) yes
N7 . C20 . 1.4028(14) yes
C8 . C9 . 1.4024(17) yes
C8 . C13 . 1.4007(18) yes
C9 . C10 . 1.3953(17) yes
C9 . C17 . 1.5182(18) yes
C10 . C11 . 1.377(2) yes
C10 . H101 . 0.958 no
C11 . C12 . 1.373(3) yes
C11 . H111 . 0.940 no
C12 . C13 . 1.401(2) yes
C12 . H121 . 0.926 no
C13 . C14 . 1.511(4) yes
C13 . C114 . 1.534(9) yes
C17 . C18 . 1.5315(18) yes
C17 . C19 . 1.5331(19) yes
C17 . H171 . 0.986 no
C18 . H181 . 0.988 no
C18 . H182 . 0.986 no
C18 . H183 . 0.977 no
C19 . H191 . 0.966 no
C19 . H192 . 0.981 no
C19 . H193 . 0.968 no
C20 . C21 . 1.3390(17) yes
C20 . H201 . 0.918 no
C21 . N22 . 1.4068(14) yes
C21 . H211 . 0.924 no
N22 . C23 . 1.4290(15) yes
C23 . C24 . 1.4066(16) yes
C23 . C28 . 1.4039(18) yes
C24 . C25 . 1.3970(18) yes
C24 . C32 . 1.520(2) yes
C25 . C26 . 1.379(2) yes
C25 . H251 . 0.941 no
C26 . C27 . 1.384(2) yes
C26 . H261 . 0.941 no
C27 . C28 . 1.3942(18) yes
C27 . H271 . 0.947 no
C28 . C29 . 1.5228(17) yes
C29 . C30 . 1.527(2) yes
C29 . C31 . 1.533(2) yes
C29 . H291 . 0.965 no
C30 . H301 . 0.985 no
C30 . H302 . 0.976 no
C30 . H303 . 0.965 no
C31 . H311 . 0.979 no
C31 . H312 . 0.978 no
C31 . H313 . 0.982 no
C32 . C33 . 1.5313(19) yes
C32 . C34 . 1.5277(18) yes
C32 . H321 . 0.974 no
C33 . H331 . 0.966 no
C33 . H332 . 0.955 no
C33 . H333 . 0.979 no
C34 . H341 . 0.960 no
C34 . H342 . 0.977 no
C34 . H343 . 0.972 no
B35 . N36 . 1.4424(15) yes
B35 . N39 . 1.4441(14) yes
N36 . C37 . 1.4003(14) yes
N36 . C52 . 1.4320(14) yes
C37 . C38 . 1.3428(16) yes
C37 . H371 . 0.950 no
C38 . N39 . 1.4074(13) yes
C38 . H381 . 0.918 no
N39 . C40 . 1.4328(14) yes
C40 . C41 . 1.4015(16) yes
C40 . C45 . 1.4029(16) yes
C41 . C42 . 1.3976(17) yes
C41 . C49 . 1.5153(17) yes
C42 . C43 . 1.379(2) yes
C42 . H421 . 0.948 no
C43 . C44 . 1.381(2) yes
C43 . H431 . 0.939 no
C44 . C45 . 1.3984(17) yes
C44 . H441 . 0.940 no
C45 . C46 . 1.5189(18) yes
C46 . C47 . 1.510(2) yes
C46 . C48 . 1.521(3) yes
C46 . H461 . 0.958 no
C47 . H471 . 0.951 no
C47 . H472 . 0.977 no
C47 . H473 . 0.951 no
C48 . H481 . 0.969 no
C48 . H482 . 0.982 no
C48 . H483 . 0.959 no
C49 . C50 . 1.5271(19) yes
C49 . C51 . 1.5260(18) yes
C49 . H491 . 0.987 no
C50 . H501 . 0.964 no
C50 . H502 . 0.959 no
C50 . H503 . 0.970 no
C51 . H511 . 0.954 no
C51 . H512 . 0.963 no
C51 . H513 . 0.970 no
C52 . C53 . 1.4034(18) yes
C52 . C57 . 1.3994(18) yes
C53 . C54 . 1.3969(18) yes
C53 . C61 . 1.5193(19) yes
C54 . C55 . 1.379(2) yes
C54 . H541 . 0.941 no
C55 . C56 . 1.375(2) yes
C55 . H551 . 0.935 no
C56 . C57 . 1.3997(18) yes
C56 . H561 . 0.924 no
C57 . C58 . 1.516(2) yes
C58 . C59 . 1.528(2) yes
C58 . C60 . 1.527(3) yes
C58 . H581 . 0.961 no
C59 . H591 . 0.955 no
C59 . H592 . 0.981 no
C59 . H593 . 0.982 no
C60 . H601 . 0.958 no
C60 . H602 . 0.997 no
C60 . H603 . 0.969 no
C61 . C62 . 1.522(2) yes
C61 . C63 . 1.529(2) yes
C61 . H611 . 0.954 no
C62 . H621 . 0.978 no
C62 . H622 . 0.963 no
C62 . H623 . 0.951 no
C63 . H631 . 0.965 no
C63 . H632 . 0.994 no
C63 . H633 . 0.980 no
C14 . C15 . 1.534(5) yes
C14 . C16 . 1.518(4) yes
C14 . H141 . 0.973 no
C114 . C115 . 1.526(9) yes
C114 . C116 . 1.531(9) yes
C114 . H1141 . 0.984 no
C15 . H151 . 0.968 no
C15 . H152 . 0.975 no
C15 . H153 . 0.978 no
C115 . H1151 . 0.963 no
C115 . H1152 . 0.957 no
C115 . H1153 . 0.965 no
C16 . H161 . 0.965 no
C16 . H162 . 0.962 no
C16 . H163 . 0.974 no
C116 . H1161 . 0.960 no
C116 . H1162 . 0.960 no
C116 . H1163 . 0.965 no
C71 . C72 . 1.474(9) yes
C71 . H711 . 0.964 no
C71 . H712 . 0.962 no
C71 . H713 . 0.965 no
C72 . C73 . 1.514(8) yes
C72 . H721 . 0.984 no
C72 . H722 . 0.982 no
C73 . C74 . 1.527(9) yes
C73 . H731 . 0.976 no
C73 . H732 . 0.978 no
C75 . C74 . 1.504(9) yes
C75 . H751 . 0.970 no
C75 . H752 . 0.967 no
C75 . H753 . 0.973 no
C74 . H741 . 0.986 no
C74 . H742 . 0.979 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 . Ge1 . N5 . 88.03(4) yes
Ge1 . N2 . C3 . 111.76(7) yes
Ge1 . N2 . B35 . 127.33(8) yes
C3 . N2 . B35 . 120.60(9) yes
N2 . C3 . C4 . 106.75(9) yes
N2 . C3 . H31 . 110.4 no
C4 . C3 . H31 . 111.4 no
N2 . C3 . H32 . 110.6 no
C4 . C3 . H32 . 110.5 no
H31 . C3 . H32 . 107.3 no
C3 . C4 . N5 . 107.12(10) yes
C3 . C4 . H41 . 109.6 no
N5 . C4 . H41 . 110.7 no
C3 . C4 . H42 . 109.2 no
N5 . C4 . H42 . 110.2 no
H41 . C4 . H42 . 110.0 no
C4 . N5 . Ge1 . 110.88(7) yes
C4 . N5 . B6 . 122.49(9) yes
Ge1 . N5 . B6 . 125.66(8) yes
N5 . B6 . N7 . 126.56(10) yes
N5 . B6 . N22 . 129.32(11) yes
N7 . B6 . N22 . 104.12(9) yes
B6 . N7 . C8 . 130.25(9) yes
B6 . N7 . C20 . 108.52(9) yes
C8 . N7 . C20 . 121.04(9) yes
N7 . C8 . C9 . 118.80(11) yes
N7 . C8 . C13 . 119.32(11) yes
C9 . C8 . C13 . 121.87(11) yes
C8 . C9 . C10 . 117.92(12) yes
C8 . C9 . C17 . 121.08(11) yes
C10 . C9 . C17 . 121.00(12) yes
C9 . C10 . C11 . 121.03(14) yes
C9 . C10 . H101 . 118.9 no
C11 . C10 . H101 . 120.1 no
C10 . C11 . C12 . 120.33(13) yes
C10 . C11 . H111 . 119.2 no
C12 . C11 . H111 . 120.4 no
C11 . C12 . C13 . 121.30(14) yes
C11 . C12 . H121 . 121.2 no
C13 . C12 . H121 . 117.5 no
C12 . C13 . C8 . 117.53(14) yes
C12 . C13 . C14 . 121.2(3) yes
C8 . C13 . C14 . 121.3(3) yes
C12 . C13 . C8 . 117.53(14) yes
C12 . C13 . C114 . 119.8(8) yes
C8 . C13 . C114 . 122.6(8) yes
C9 . C17 . C18 . 113.13(12) yes
C9 . C17 . C19 . 110.95(11) yes
C18 . C17 . C19 . 110.15(12) yes
C9 . C17 . H171 . 106.3 no
C18 . C17 . H171 . 107.7 no
C19 . C17 . H171 . 108.4 no
C17 . C18 . H181 . 108.7 no
C17 . C18 . H182 . 110.1 no
H181 . C18 . H182 . 109.0 no
C17 . C18 . H183 . 109.6 no
H181 . C18 . H183 . 111.2 no
H182 . C18 . H183 . 108.2 no
C17 . C19 . H191 . 111.2 no
C17 . C19 . H192 . 109.5 no
H191 . C19 . H192 . 107.7 no
C17 . C19 . H193 . 112.5 no
H191 . C19 . H193 . 108.0 no
H192 . C19 . H193 . 107.8 no
N7 . C20 . C21 . 109.58(10) yes
N7 . C20 . H201 . 122.5 no
C21 . C20 . H201 . 128.0 no
C20 . C21 . N22 . 109.32(10) yes
C20 . C21 . H211 . 127.8 no
N22 . C21 . H211 . 122.9 no
C21 . N22 . B6 . 108.47(9) yes
C21 . N22 . C23 . 120.87(9) yes
B6 . N22 . C23 . 130.66(9) yes
N22 . C23 . C24 . 118.68(11) yes
N22 . C23 . C28 . 119.24(10) yes
C24 . C23 . C28 . 122.07(11) yes
C23 . C24 . C25 . 117.60(12) yes
C23 . C24 . C32 . 120.84(11) yes
C25 . C24 . C32 . 121.54(12) yes
C24 . C25 . C26 . 121.07(12) yes
C24 . C25 . H251 . 118.3 no
C26 . C25 . H251 . 120.6 no
C25 . C26 . C27 . 120.51(13) yes
C25 . C26 . H261 . 120.3 no
C27 . C26 . H261 . 119.2 no
C26 . C27 . C28 . 120.88(14) yes
C26 . C27 . H271 . 119.0 no
C28 . C27 . H271 . 120.1 no
C23 . C28 . C27 . 117.86(12) yes
C23 . C28 . C29 . 120.62(11) yes
C27 . C28 . C29 . 121.52(12) yes
C28 . C29 . C30 . 113.76(12) yes
C28 . C29 . C31 . 110.51(11) yes
C30 . C29 . C31 . 109.78(13) yes
C28 . C29 . H291 . 106.8 no
C30 . C29 . H291 . 108.3 no
C31 . C29 . H291 . 107.5 no
C29 . C30 . H301 . 108.0 no
C29 . C30 . H302 . 110.8 no
H301 . C30 . H302 . 109.1 no
C29 . C30 . H303 . 111.6 no
H301 . C30 . H303 . 108.5 no
H302 . C30 . H303 . 108.7 no
C29 . C31 . H311 . 108.7 no
C29 . C31 . H312 . 107.7 no
H311 . C31 . H312 . 110.3 no
C29 . C31 . H313 . 111.1 no
H311 . C31 . H313 . 109.2 no
H312 . C31 . H313 . 109.8 no
C24 . C32 . C33 . 111.00(12) yes
C24 . C32 . C34 . 113.70(12) yes
C33 . C32 . C34 . 110.00(11) yes
C24 . C32 . H321 . 109.5 no
C33 . C32 . H321 . 106.2 no
C34 . C32 . H321 . 106.1 no
C32 . C33 . H331 . 112.0 no
C32 . C33 . H332 . 110.3 no
H331 . C33 . H332 . 106.2 no
C32 . C33 . H333 . 109.8 no
H331 . C33 . H333 . 108.5 no
H332 . C33 . H333 . 110.0 no
C32 . C34 . H341 . 107.2 no
C32 . C34 . H342 . 111.5 no
H341 . C34 . H342 . 110.1 no
C32 . C34 . H343 . 110.8 no
H341 . C34 . H343 . 107.7 no
H342 . C34 . H343 . 109.4 no
N2 . B35 . N36 . 127.22(10) yes
N2 . B35 . N39 . 128.23(10) yes
N36 . B35 . N39 . 104.54(9) yes
B35 . N36 . C37 . 108.26(9) yes
B35 . N36 . C52 . 130.11(9) yes
C37 . N36 . C52 . 121.43(9) yes
N36 . C37 . C38 . 109.73(9) yes
N36 . C37 . H371 . 121.8 no
C38 . C37 . H371 . 128.4 no
C37 . C38 . N39 . 109.40(9) yes
C37 . C38 . H381 . 128.5 no
N39 . C38 . H381 . 122.1 no
C38 . N39 . B35 . 108.07(9) yes
C38 . N39 . C40 . 119.95(9) yes
B35 . N39 . C40 . 129.31(9) yes
N39 . C40 . C41 . 119.65(10) yes
N39 . C40 . C45 . 118.88(10) yes
C41 . C40 . C45 . 121.45(10) yes
C40 . C41 . C42 . 118.09(11) yes
C40 . C41 . C49 . 121.75(10) yes
C42 . C41 . C49 . 120.16(11) yes
C41 . C42 . C43 . 121.17(12) yes
C41 . C42 . H421 . 119.3 no
C43 . C42 . H421 . 119.6 no
C42 . C43 . C44 . 120.12(11) yes
C42 . C43 . H431 . 121.1 no
C44 . C43 . H431 . 118.7 no
C43 . C44 . C45 . 120.97(12) yes
C43 . C44 . H441 . 119.4 no
C45 . C44 . H441 . 119.7 no
C40 . C45 . C44 . 118.18(11) yes
C40 . C45 . C46 . 122.16(11) yes
C44 . C45 . C46 . 119.64(11) yes
C45 . C46 . C47 . 112.14(14) yes
C45 . C46 . C48 . 111.19(13) yes
C47 . C46 . C48 . 110.63(15) yes
C45 . C46 . H461 . 106.8 no
C47 . C46 . H461 . 107.7 no
C48 . C46 . H461 . 108.1 no
C46 . C47 . H471 . 109.7 no
C46 . C47 . H472 . 110.6 no
H471 . C47 . H472 . 108.4 no
C46 . C47 . H473 . 109.2 no
H471 . C47 . H473 . 109.6 no
H472 . C47 . H473 . 109.2 no
C46 . C48 . H481 . 108.3 no
C46 . C48 . H482 . 109.2 no
H481 . C48 . H482 . 109.1 no
C46 . C48 . H483 . 111.5 no
H481 . C48 . H483 . 109.4 no
H482 . C48 . H483 . 109.3 no
C41 . C49 . C50 . 111.46(11) yes
C41 . C49 . C51 . 111.75(11) yes
C50 . C49 . C51 . 110.21(12) yes
C41 . C49 . H491 . 107.9 no
C50 . C49 . H491 . 106.7 no
C51 . C49 . H491 . 108.7 no
C49 . C50 . H501 . 110.2 no
C49 . C50 . H502 . 111.4 no
H501 . C50 . H502 . 108.6 no
C49 . C50 . H503 . 109.7 no
H501 . C50 . H503 . 108.0 no
H502 . C50 . H503 . 108.8 no
C49 . C51 . H511 . 108.6 no
C49 . C51 . H512 . 111.5 no
H511 . C51 . H512 . 109.5 no
C49 . C51 . H513 . 111.1 no
H511 . C51 . H513 . 108.4 no
H512 . C51 . H513 . 107.7 no
N36 . C52 . C53 . 118.99(11) yes
N36 . C52 . C57 . 119.37(11) yes
C53 . C52 . C57 . 121.64(11) yes
C52 . C53 . C54 . 118.11(13) yes
C52 . C53 . C61 . 121.86(11) yes
C54 . C53 . C61 . 120.02(12) yes
C53 . C54 . C55 . 120.98(14) yes
C53 . C54 . H541 . 120.2 no
C55 . C54 . H541 . 118.8 no
C54 . C55 . C56 . 120.12(12) yes
C54 . C55 . H551 . 119.5 no
C56 . C55 . H551 . 120.4 no
C55 . C56 . C57 . 121.39(14) yes
C55 . C56 . H561 . 120.5 no
C57 . C56 . H561 . 118.1 no
C56 . C57 . C52 . 117.76(13) yes
C56 . C57 . C58 . 120.23(13) yes
C52 . C57 . C58 . 122.00(11) yes
C57 . C58 . C59 . 111.09(14) yes
C57 . C58 . C60 . 110.96(14) yes
C59 . C58 . C60 . 110.26(15) yes
C57 . C58 . H581 . 108.6 no
C59 . C58 . H581 . 107.8 no
C60 . C58 . H581 . 108.1 no
C58 . C59 . H591 . 108.8 no
C58 . C59 . H592 . 110.3 no
H591 . C59 . H592 . 108.0 no
C58 . C59 . H593 . 109.9 no
H591 . C59 . H593 . 108.2 no
H592 . C59 . H593 . 111.6 no
C58 . C60 . H601 . 109.7 no
C58 . C60 . H602 . 109.5 no
H601 . C60 . H602 . 109.1 no
C58 . C60 . H603 . 108.8 no
H601 . C60 . H603 . 107.3 no
H602 . C60 . H603 . 112.4 no
C53 . C61 . C62 . 112.84(14) yes
C53 . C61 . C63 . 111.36(11) yes
C62 . C61 . C63 . 109.72(12) yes
C53 . C61 . H611 . 108.1 no
C62 . C61 . H611 . 107.8 no
C63 . C61 . H611 . 106.8 no
C61 . C62 . H621 . 110.8 no
C61 . C62 . H622 . 108.3 no
H621 . C62 . H622 . 111.1 no
C61 . C62 . H623 . 108.9 no
H621 . C62 . H623 . 110.3 no
H622 . C62 . H623 . 107.4 no
C61 . C63 . H631 . 109.2 no
C61 . C63 . H632 . 109.3 no
H631 . C63 . H632 . 110.0 no
C61 . C63 . H633 . 109.5 no
H631 . C63 . H633 . 109.7 no
H632 . C63 . H633 . 109.2 no
C13 . C14 . C15 . 110.4(4) yes
C13 . C14 . C16 . 110.0(3) yes
C15 . C14 . C16 . 110.8(4) yes
C13 . C14 . H141 . 110.3 no
C15 . C14 . H141 . 106.8 no
C16 . C14 . H141 . 108.5 no
C13 . C114 . C115 . 113.0(9) yes
C13 . C114 . C116 . 117.8(10) yes
C115 . C114 . C116 . 108.9(11) yes
C13 . C114 . H1141 . 105.6 no
C115 . C114 . H1141 . 104.6 no
C116 . C114 . H1141 . 105.9 no
C14 . C15 . H151 . 107.4 no
C14 . C15 . H152 . 111.6 no
H151 . C15 . H152 . 106.8 no
C14 . C15 . H153 . 112.6 no
H151 . C15 . H153 . 107.8 no
H152 . C15 . H153 . 110.3 no
C114 . C115 . H1151 . 110.5 no
C114 . C115 . H1152 . 110.9 no
H1151 . C115 . H1152 . 108.8 no
C114 . C115 . H1153 . 109.6 no
H1151 . C115 . H1153 . 108.2 no
H1152 . C115 . H1153 . 108.7 no
C14 . C16 . H161 . 108.9 no
C14 . C16 . H162 . 111.3 no
H161 . C16 . H162 . 108.6 no
C14 . C16 . H163 . 111.0 no
H161 . C16 . H163 . 109.6 no
H162 . C16 . H163 . 107.3 no
C114 . C116 . H1161 . 109.5 no
C114 . C116 . H1162 . 109.5 no
H1161 . C116 . H1162 . 108.9 no
C114 . C116 . H1163 . 109.5 no
H1161 . C116 . H1163 . 109.7 no
H1162 . C116 . H1163 . 109.7 no
C72 . C71 . H711 . 109.3 no
C72 . C71 . H712 . 110.0 no
H711 . C71 . H712 . 109.0 no
C72 . C71 . H713 . 110.3 no
H711 . C71 . H713 . 109.5 no
H712 . C71 . H713 . 108.7 no
C71 . C72 . C73 . 114.4(7) yes
C71 . C72 . H721 . 108.6 no
C73 . C72 . H721 . 109.3 no
C71 . C72 . H722 . 108.3 no
C73 . C72 . H722 . 106.6 no
H721 . C72 . H722 . 109.5 no
C72 . C73 . C74 . 115.7(5) yes
C72 . C73 . H731 . 108.3 no
C74 . C73 . H731 . 107.4 no
C72 . C73 . H732 . 108.3 no
C74 . C73 . H732 . 109.6 no
H731 . C73 . H732 . 107.2 no
C74 . C75 . H751 . 109.4 no
C74 . C75 . H752 . 109.3 no
H751 . C75 . H752 . 110.0 no
C74 . C75 . H753 . 109.2 no
H751 . C75 . H753 . 109.6 no
H752 . C75 . H753 . 109.3 no
C73 . C74 . C75 . 115.0(5) yes
C73 . C74 . H741 . 107.1 no
C75 . C74 . H741 . 108.6 no
C73 . C74 . H742 . 109.1 no
C75 . C74 . H742 . 108.0 no
H741 . C74 . H742 . 108.9 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C32 . H321 . C21 . 130 0.97 2.50 3.214(4) yes
C71 2_665 H751 . C73 2_665 153 1.19 1.39 2.512(4) yes
C75 . H751 . C71 2_665 156 0.97 1.19 2.115(4) yes
C71 2_665 H751 . C74 . 159 1.19 2.04 3.184(4) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
3 1 0 x .
1 4 2 x .
0 3 4 x .
1 2 5 x .
1 0 6 x .
-3 0 4 x .
-5 1 6 x .
####################################################################### 
# 
# 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_(L2)Sn
_database_code_depnum_ccdc_archive 'CCDC 1921778'
loop_
_audit_author_name
_audit_author_address
'Simon Aldridge'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2019-06-09 deposited with the CCDC.	2019-07-18 downloaded from the CCDC.
;
#==============================================================================
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3

_oxford_structure_analysis_title 107nloek16_a
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H78 B2 N6 Sn'
_chemical_formula_sum            'C55 H78 B2 N6 Sn'
_chemical_formula_weight         963.54

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'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.5800(2)
_cell_length_b                   13.7902(2)
_cell_length_c                   36.8584(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.0380(10)
_cell_angle_gamma                90
_cell_volume                     5376.77(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    24772
_cell_measurement_theta_min      3.3670
_cell_measurement_theta_max      76.0680

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_F_000             2040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    4.071
_shelx_estimated_absorpt_T_min   0.338
_shelx_estimated_absorpt_T_max   0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60380
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            61439
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         3.422
_diffrn_reflns_theta_max         76.257
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11187
_reflns_number_gt                10216
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11187
_refine_ls_number_parameters     691
_refine_ls_number_restraints     224
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.1005
_refine_ls_wR_factor_ref         0.3224
_refine_ls_wR_factor_gt          0.3153
_refine_ls_goodness_of_fit_ref   1.496
_refine_ls_restrained_S_all      1.494
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.5585(2) 0.56322(18) 0.63144(7) 0.0392(4) Uani 0.5 1 d . . P A 1
N1 N 0.6331(3) 0.6473(2) 0.59080(9) 0.0280(7) Uani 1 1 d D . . . .
N2 N 0.7015(4) 0.4591(3) 0.63289(9) 0.0353(8) Uani 1 1 d D . . . .
N3 N 0.4498(3) 0.7696(2) 0.57939(8) 0.0200(6) Uani 1 1 d . . . . .
N4 N 0.6481(3) 0.8216(2) 0.56558(8) 0.0198(6) Uani 1 1 d . . . . .
N5 N 0.7265(4) 0.2764(3) 0.65127(9) 0.0318(7) Uani 1 1 d . . . . .
N6 N 0.6515(5) 0.3801(3) 0.69381(10) 0.0438(10) Uani 1 1 d . . . . .
C1 C 0.7564(8) 0.6224(6) 0.5755(3) 0.0410(17) Uani 0.558(9) 1 d D U P A 1
H1A H 0.824158 0.649796 0.591277 0.049 Uiso 0.558(9) 1 calc R U P A 1
H1B H 0.762990 0.652916 0.551307 0.049 Uiso 0.558(9) 1 calc R U P A 1
C1A C 0.7182(12) 0.6019(9) 0.5654(3) 0.0402(18) Uani 0.442(9) 1 d D U P A 2
H1A1 H 0.764710 0.653163 0.552424 0.048 Uiso 0.442(9) 1 calc R U P A 2
H1A2 H 0.667608 0.565196 0.547222 0.048 Uiso 0.442(9) 1 calc R U P A 2
C2A C 0.8132(10) 0.5335(7) 0.5834(3) 0.0372(15) Uani 0.442(9) 1 d D U P A 2
H2A1 H 0.855341 0.565229 0.604506 0.045 Uiso 0.442(9) 1 calc R U P A 2
H2A2 H 0.878399 0.513456 0.566044 0.045 Uiso 0.442(9) 1 calc R U P A 2
C2 C 0.7776(11) 0.5138(5) 0.5717(2) 0.0411(15) Uani 0.558(9) 1 d D U P A 1
H2A H 0.701860 0.485219 0.559725 0.049 Uiso 0.558(9) 1 calc R U P A 1
H2B H 0.849736 0.503524 0.555423 0.049 Uiso 0.558(9) 1 calc R U P A 1
C3 C 0.8036(7) 0.4588(6) 0.6066(2) 0.0345(14) Uani 0.558(9) 1 d D U P A 1
H3A H 0.822957 0.390635 0.600328 0.041 Uiso 0.558(9) 1 calc R U P A 1
H3B H 0.880149 0.486628 0.618386 0.041 Uiso 0.558(9) 1 calc R U P A 1
C3A C 0.7353(13) 0.4455(7) 0.5957(2) 0.0415(16) Uani 0.442(9) 1 d D U P A 2
H3A1 H 0.658117 0.439155 0.580353 0.050 Uiso 0.442(9) 1 calc R U P A 2
H3A2 H 0.785734 0.385425 0.593304 0.050 Uiso 0.442(9) 1 calc R U P A 2
C4 C 0.3417(3) 0.7244(3) 0.59477(10) 0.0222(7) Uani 1 1 d . . . . .
C5 C 0.2782(4) 0.6522(3) 0.57514(12) 0.0308(8) Uani 1 1 d . . . . .
C6 C 0.1719(4) 0.6089(4) 0.59080(15) 0.0417(10) Uani 1 1 d . . . . .
H6 H 0.127088 0.559580 0.577983 0.050 Uiso 1 1 calc R U . . .
C7 C 0.1322(4) 0.6372(4) 0.62431(15) 0.0455(11) Uani 1 1 d . . . . .
H7 H 0.061111 0.606488 0.634675 0.055 Uiso 1 1 calc R U . . .
C8 C 0.1949(4) 0.7106(4) 0.64345(12) 0.0375(9) Uani 1 1 d . . . . .
H8 H 0.164542 0.731002 0.666326 0.045 Uiso 1 1 calc R U . . .
C9 C 0.3024(3) 0.7545(3) 0.62904(10) 0.0271(7) Uani 1 1 d . . . . .
C10 C 0.3700(4) 0.8329(4) 0.65048(11) 0.0367(9) Uani 1 1 d . . . . .
H10 H 0.450546 0.848441 0.637932 0.044 Uiso 1 1 calc R U . . .
C11 C 0.2904(6) 0.9268(5) 0.6525(2) 0.0567(15) Uani 1 1 d . . . . .
H11A H 0.209754 0.912735 0.664029 0.085 Uiso 1 1 calc R U . . .
H11B H 0.274336 0.951593 0.627892 0.085 Uiso 1 1 calc R U . . .
H11C H 0.336670 0.975656 0.666740 0.085 Uiso 1 1 calc R U . . .
C12 C 0.4028(7) 0.8024(6) 0.68897(16) 0.0623(16) Uani 1 1 d . . . . .
H12A H 0.326570 0.778501 0.700772 0.093 Uiso 1 1 calc R U . . .
H12B H 0.436549 0.858131 0.702474 0.093 Uiso 1 1 calc R U . . .
H12C H 0.466385 0.750748 0.688568 0.093 Uiso 1 1 calc R U . . .
C13 C 0.3174(5) 0.6233(4) 0.53727(14) 0.0427(10) Uani 1 1 d . . . . .
H13 H 0.398409 0.657365 0.531925 0.051 Uiso 1 1 calc R U . . .
C14 C 0.2186(11) 0.6554(9) 0.50903(19) 0.091(3) Uani 1 1 d . . . . .
H14A H 0.239172 0.627782 0.485364 0.136 Uiso 1 1 calc R U . . .
H14B H 0.218246 0.726342 0.507375 0.136 Uiso 1 1 calc R U . . .
H14C H 0.134913 0.632721 0.516229 0.136 Uiso 1 1 calc R U . . .
C15 C 0.3400(14) 0.5157(6) 0.5339(3) 0.096(3) Uani 1 1 d . . . . .
H15A H 0.408815 0.496328 0.550504 0.143 Uiso 1 1 calc R U . . .
H15B H 0.363152 0.500332 0.508901 0.143 Uiso 1 1 calc R U . . .
H15C H 0.262818 0.480539 0.540020 0.143 Uiso 1 1 calc R U . . .
C16 C 0.4437(3) 0.8644(3) 0.56555(11) 0.0264(7) Uani 1 1 d . . . . .
H16 H 0.368411 0.901236 0.562467 0.032 Uiso 1 1 calc R U . . .
C17 C 0.5607(3) 0.8954(2) 0.55728(10) 0.0234(7) Uani 1 1 d . . . . .
H17 H 0.580673 0.957081 0.547446 0.028 Uiso 1 1 calc R U . . .
C18 C 0.7807(3) 0.8421(3) 0.56731(9) 0.0214(6) Uani 1 1 d . . . . .
C19 C 0.8509(3) 0.8431(3) 0.53550(10) 0.0245(7) Uani 1 1 d . . . . .
C20 C 0.9806(4) 0.8635(3) 0.53818(12) 0.0335(8) Uani 1 1 d . . . . .
H20 H 1.029383 0.864784 0.516804 0.040 Uiso 1 1 calc R U . . .
C21 C 1.0389(4) 0.8818(4) 0.57156(13) 0.0369(9) Uani 1 1 d . . . . .
H21 H 1.126751 0.895729 0.573025 0.044 Uiso 1 1 calc R U . . .
C22 C 0.9676(4) 0.8796(4) 0.60260(12) 0.0339(9) Uani 1 1 d . . . . .
H22 H 1.007944 0.891409 0.625408 0.041 Uiso 1 1 calc R U . . .
C23 C 0.8377(4) 0.8606(3) 0.60143(10) 0.0270(7) Uani 1 1 d . . . . .
C24 C 0.7620(4) 0.8610(3) 0.63615(10) 0.0320(8) Uani 1 1 d . . . . .
H24 H 0.678575 0.830903 0.629777 0.038 Uiso 1 1 calc R U . . .
C25 C 0.7341(9) 0.9608(4) 0.6481(2) 0.071(2) Uani 1 1 d . . . . .
H25A H 0.690099 0.958824 0.671217 0.107 Uiso 1 1 calc R U . . .
H25B H 0.680436 0.992979 0.629764 0.107 Uiso 1 1 calc R U . . .
H25C H 0.813366 0.996993 0.651129 0.107 Uiso 1 1 calc R U . . .
C26 C 0.8200(10) 0.7983(7) 0.66561(17) 0.084(3) Uani 1 1 d . . . . .
H26A H 0.890463 0.833076 0.677351 0.126 Uiso 1 1 calc R U . . .
H26B H 0.851228 0.737981 0.654955 0.126 Uiso 1 1 calc R U . . .
H26C H 0.756055 0.783214 0.683661 0.126 Uiso 1 1 calc R U . . .
C27 C 0.7906(4) 0.8209(3) 0.49879(10) 0.0309(8) Uani 1 1 d . . . . .
H27 H 0.701945 0.798586 0.502699 0.037 Uiso 1 1 calc R U . . .
C28 C 0.8631(5) 0.7385(4) 0.47955(14) 0.0446(11) Uani 1 1 d . . . . .
H28A H 0.942902 0.763888 0.470347 0.067 Uiso 1 1 calc R U . . .
H28B H 0.811517 0.713494 0.459279 0.067 Uiso 1 1 calc R U . . .
H28C H 0.880793 0.686060 0.496848 0.067 Uiso 1 1 calc R U . . .
C29 C 0.7860(5) 0.9125(4) 0.47538(12) 0.0390(10) Uani 1 1 d . . . . .
H29A H 0.739384 0.963299 0.488034 0.059 Uiso 1 1 calc R U . . .
H29B H 0.743312 0.897984 0.452184 0.059 Uiso 1 1 calc R U . . .
H29C H 0.872253 0.934773 0.470917 0.059 Uiso 1 1 calc R U . . .
C30 C 0.7655(4) 0.2249(3) 0.61987(10) 0.0255(7) Uani 1 1 d . . . . .
C31 C 0.6761(4) 0.2026(3) 0.59278(13) 0.0322(8) Uani 1 1 d . . . . .
C32 C 0.7146(5) 0.1466(3) 0.56325(12) 0.0388(10) Uani 1 1 d . . . . .
H32 H 0.655265 0.130901 0.544513 0.047 Uiso 1 1 calc R U . . .
C33 C 0.8365(5) 0.1141(3) 0.56098(12) 0.0392(10) Uani 1 1 d . . . . .
H33 H 0.860446 0.074814 0.541079 0.047 Uiso 1 1 calc R U . . .
C34 C 0.9244(4) 0.1382(3) 0.58749(12) 0.0354(9) Uani 1 1 d . . . . .
H34 H 1.008866 0.115572 0.585594 0.043 Uiso 1 1 calc R U . . .
C35 C 0.8911(4) 0.1957(3) 0.61728(10) 0.0295(8) Uani 1 1 d . . . . .
C36 C 0.9909(8) 0.2317(9) 0.6452(5) 0.0494(16) Uani 0.660(15) 1 d D U P B 1
H36 H 0.948026 0.276125 0.662522 0.059 Uiso 0.660(15) 1 calc R U P B 1
C36A C 0.9899(16) 0.2146(15) 0.6450(12) 0.053(2) Uani 0.340(15) 1 d D U P B 2
H36A H 0.948964 0.220634 0.669109 0.063 Uiso 0.340(15) 1 calc R U P B 2
C37 C 1.0991(9) 0.2873(8) 0.6280(3) 0.061(2) Uani 0.660(15) 1 d D U P B 1
H37A H 1.158262 0.309441 0.647009 0.091 Uiso 0.660(15) 1 calc R U P B 1
H37B H 1.065126 0.343483 0.614768 0.091 Uiso 0.660(15) 1 calc R U P B 1
H37C H 1.143390 0.244758 0.611136 0.091 Uiso 0.660(15) 1 calc R U P B 1
C37A C 1.044(2) 0.3133(11) 0.6347(6) 0.059(3) Uani 0.340(15) 1 d D U P B 2
H37D H 1.063711 0.313713 0.608807 0.089 Uiso 0.340(15) 1 calc R U P B 2
H37E H 1.121831 0.325318 0.648960 0.089 Uiso 0.340(15) 1 calc R U P B 2
H37F H 0.982326 0.364082 0.639760 0.089 Uiso 0.340(15) 1 calc R U P B 2
C38 C 1.0428(12) 0.1450(8) 0.6668(3) 0.073(2) Uani 0.660(15) 1 d D U P B 1
H38A H 1.084107 0.099766 0.650251 0.109 Uiso 0.660(15) 1 calc R U P B 1
H38B H 0.973193 0.111925 0.678850 0.109 Uiso 0.660(15) 1 calc R U P B 1
H38C H 1.104380 0.167814 0.685043 0.109 Uiso 0.660(15) 1 calc R U P B 1
C38A C 1.0963(19) 0.1397(13) 0.6482(6) 0.063(3) Uani 0.340(15) 1 d D U P B 2
H38D H 1.178088 0.172195 0.645754 0.094 Uiso 0.340(15) 1 calc R U P B 2
H38E H 1.086002 0.091143 0.628932 0.094 Uiso 0.340(15) 1 calc R U P B 2
H38F H 1.092927 0.107758 0.671893 0.094 Uiso 0.340(15) 1 calc R U P B 2
C39 C 0.5393(5) 0.2341(4) 0.5957(2) 0.0602(18) Uani 1 1 d . . . . .
H39 H 0.536100 0.292555 0.611686 0.072 Uiso 1 1 calc R U . . .
C40 C 0.4862(8) 0.2630(8) 0.5568(4) 0.100(4) Uani 1 1 d . . . . .
H40A H 0.472831 0.204270 0.542261 0.150 Uiso 1 1 calc R U . . .
H40B H 0.546988 0.305254 0.544817 0.150 Uiso 1 1 calc R U . . .
H40C H 0.405664 0.297305 0.559288 0.150 Uiso 1 1 calc R U . . .
C41 C 0.4602(5) 0.1543(6) 0.6127(2) 0.0668(18) Uani 1 1 d . . . . .
H41A H 0.477683 0.092441 0.600665 0.100 Uiso 1 1 calc R U . . .
H41B H 0.370292 0.170055 0.609697 0.100 Uiso 1 1 calc R U . . .
H41C H 0.481740 0.149060 0.638568 0.100 Uiso 1 1 calc R U . . .
C42 C 0.7026(5) 0.2242(3) 0.68293(13) 0.0407(10) Uani 1 1 d . . . . .
H42 H 0.714903 0.156472 0.686233 0.049 Uiso 1 1 calc R U . . .
C43 C 0.6591(6) 0.2866(3) 0.70802(13) 0.0455(12) Uani 1 1 d . . . . .
H43 H 0.636724 0.269236 0.732008 0.055 Uiso 1 1 calc R U . . .
C44 C 0.6295(5) 0.4596(3) 0.71772(10) 0.0361(9) Uani 1 1 d . . . . .
C45 C 0.7308(5) 0.5127(4) 0.73254(13) 0.0412(10) Uani 1 1 d . . . . .
C46 C 0.7041(6) 0.5878(5) 0.75686(16) 0.0501(12) Uani 1 1 d . . . . .
H46 H 0.771191 0.625653 0.766878 0.060 Uiso 1 1 calc R U . . .
C47 C 0.5811(6) 0.6072(4) 0.76636(15) 0.0474(11) Uani 1 1 d . . . . .
H47 H 0.564633 0.657553 0.783229 0.057 Uiso 1 1 calc R U . . .
C48 C 0.4820(5) 0.5547(4) 0.75175(14) 0.0405(10) Uani 1 1 d . . . . .
H48 H 0.397952 0.568852 0.758671 0.049 Uiso 1 1 calc R U . . .
C49 C 0.5045(5) 0.4807(3) 0.72676(11) 0.0362(9) Uani 1 1 d . . . . .
C50 C 0.3890(6) 0.4277(4) 0.71090(16) 0.0508(13) Uani 1 1 d . . . . .
H50 H 0.416056 0.386139 0.690221 0.061 Uiso 1 1 calc R U . . .
C51 C 0.2835(7) 0.4988(7) 0.6973(2) 0.0718(19) Uani 1 1 d . . . . .
H51A H 0.200448 0.468790 0.700549 0.108 Uiso 1 1 calc R U . . .
H51B H 0.295280 0.512954 0.671522 0.108 Uiso 1 1 calc R U . . .
H51C H 0.288367 0.559162 0.711265 0.108 Uiso 1 1 calc R U . . .
C52 C 0.3241(7) 0.3647(5) 0.7389(2) 0.0600(14) Uani 1 1 d . . . . .
H52A H 0.385244 0.318843 0.749385 0.090 Uiso 1 1 calc R U . . .
H52B H 0.254591 0.328882 0.727142 0.090 Uiso 1 1 calc R U . . .
H52C H 0.290538 0.405914 0.758119 0.090 Uiso 1 1 calc R U . . .
C53 C 0.8668(13) 0.4975(10) 0.7220(4) 0.056(2) Uani 0.62(2) 1 d D U P C 1
H53 H 0.867627 0.470856 0.696783 0.067 Uiso 0.62(2) 1 calc R U P C 1
C53A C 0.864(2) 0.474(2) 0.7254(7) 0.056(2) Uani 0.38(2) 1 d D U P C 2
H53A H 0.858884 0.419457 0.707804 0.067 Uiso 0.38(2) 1 calc R U P C 2
C54 C 0.9458(13) 0.5907(8) 0.7229(4) 0.066(3) Uani 0.62(2) 1 d D U P C 1
H54A H 0.899836 0.642376 0.710084 0.098 Uiso 0.62(2) 1 calc R U P C 1
H54B H 1.026600 0.579043 0.711047 0.098 Uiso 0.62(2) 1 calc R U P C 1
H54C H 0.961609 0.610103 0.748155 0.098 Uiso 0.62(2) 1 calc R U P C 1
C54A C 0.932(2) 0.5600(18) 0.7081(6) 0.062(3) Uani 0.38(2) 1 d D U P C 2
H54D H 0.879274 0.587245 0.688584 0.093 Uiso 0.38(2) 1 calc R U P C 2
H54E H 1.012530 0.537746 0.698196 0.093 Uiso 0.38(2) 1 calc R U P C 2
H54F H 0.948928 0.609944 0.726541 0.093 Uiso 0.38(2) 1 calc R U P C 2
C55 C 0.9242(14) 0.4222(8) 0.7476(5) 0.062(3) Uani 0.62(2) 1 d D U P C 1
H55A H 0.932161 0.449581 0.772059 0.093 Uiso 0.62(2) 1 calc R U P C 1
H55B H 1.007971 0.403530 0.739063 0.093 Uiso 0.62(2) 1 calc R U P C 1
H55C H 0.869454 0.364888 0.748128 0.093 Uiso 0.62(2) 1 calc R U P C 1
C55A C 0.935(2) 0.4418(17) 0.7598(5) 0.056(3) Uani 0.38(2) 1 d D U P C 2
H55D H 1.015142 0.410930 0.753050 0.084 Uiso 0.38(2) 1 calc R U P C 2
H55E H 0.883728 0.395294 0.773066 0.084 Uiso 0.38(2) 1 calc R U P C 2
H55F H 0.953393 0.498197 0.775202 0.084 Uiso 0.38(2) 1 calc R U P C 2
B1 B 0.5807(4) 0.7397(3) 0.57979(10) 0.0195(7) Uani 1 1 d . . . . .
B2 B 0.6934(5) 0.3778(3) 0.65709(12) 0.0348(10) Uani 1 1 d . . . . .
Sn1A Sn 0.5826(3) 0.5818(2) 0.63788(8) 0.0546(7) Uani 0.5 1 d . . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 N1 2.063(4) . ?
Sn1 N2 2.085(5) . ?
N1 B1 1.444(4) . ?
N1 C1A 1.452(7) . ?
N1 C1 1.471(6) . ?
N1 Sn1A 2.036(4) . ?
N2 C3A 1.434(7) . ?
N2 B2 1.436(6) . ?
N2 C3 1.466(6) . ?
N2 Sn1A 2.118(5) . ?
N3 C16 1.404(4) . ?
N3 C4 1.429(4) . ?
N3 B1 1.444(4) . ?
N4 C17 1.404(4) . ?
N4 C18 1.432(4) . ?
N4 B1 1.440(4) . ?
N5 C42 1.398(5) . ?
N5 C30 1.425(5) . ?
N5 B2 1.459(6) . ?
N6 C43 1.393(6) . ?
N6 C44 1.428(5) . ?
N6 B2 1.432(5) . ?
C1 C2 1.521(7) . ?
C1A C2A 1.522(7) . ?
C2A C3A 1.540(7) . ?
C2 C3 1.512(7) . ?
C4 C5 1.396(5) . ?
C4 C9 1.399(5) . ?
C5 C6 1.406(6) . ?
C5 C13 1.516(6) . ?
C6 C7 1.369(8) . ?
C7 C8 1.394(7) . ?
C8 C9 1.401(6) . ?
C9 C10 1.512(6) . ?
C10 C12 1.513(7) . ?
C10 C11 1.548(8) . ?
C13 C15 1.509(9) . ?
C13 C14 1.528(10) . ?
C16 C17 1.349(5) . ?
C18 C19 1.399(5) . ?
C18 C23 1.408(5) . ?
C19 C20 1.401(5) . ?
C19 C27 1.517(5) . ?
C20 C21 1.389(6) . ?
C21 C22 1.382(6) . ?
C22 C23 1.399(5) . ?
C23 C24 1.522(6) . ?
C24 C25 1.476(7) . ?
C24 C26 1.510(7) . ?
C27 C29 1.530(6) . ?
C27 C28 1.550(7) . ?
C30 C35 1.393(5) . ?
C30 C31 1.397(6) . ?
C31 C32 1.402(7) . ?
C31 C39 1.516(6) . ?
C32 C33 1.369(8) . ?
C33 C34 1.378(7) . ?
C34 C35 1.404(6) . ?
C35 C36A 1.47(4) . ?
C35 C36 1.543(17) . ?
C36 C37 1.526(7) . ?
C36 C38 1.532(7) . ?
C36A C37A 1.528(8) . ?
C36A C38A 1.531(8) . ?
C39 C41 1.524(10) . ?
C39 C40 1.581(13) . ?
C42 C43 1.351(7) . ?
C44 C49 1.400(7) . ?
C44 C45 1.402(8) . ?
C45 C46 1.402(8) . ?
C45 C53 1.511(17) . ?
C45 C53A 1.53(3) . ?
C46 C47 1.380(9) . ?
C47 C48 1.376(8) . ?
C48 C49 1.398(7) . ?
C49 C50 1.530(8) . ?
C50 C52 1.522(9) . ?
C50 C51 1.562(9) . ?
C53 C55 1.523(7) . ?
C53 C54 1.532(8) . ?
C53A C54A 1.530(8) . ?
C53A C55A 1.531(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sn1 N2 96.84(17) . . ?
B1 N1 C1A 116.0(5) . . ?
B1 N1 C1 115.9(4) . . ?
B1 N1 Sn1A 121.7(3) . . ?
C1A N1 Sn1A 122.2(5) . . ?
B1 N1 Sn1 123.4(2) . . ?
C1 N1 Sn1 120.0(4) . . ?
C3A N2 B2 120.6(5) . . ?
B2 N2 C3 117.5(4) . . ?
B2 N2 Sn1 120.2(3) . . ?
C3 N2 Sn1 121.9(4) . . ?
C3A N2 Sn1A 110.3(5) . . ?
B2 N2 Sn1A 121.9(3) . . ?
C16 N3 C4 121.2(3) . . ?
C16 N3 B1 107.9(3) . . ?
C4 N3 B1 130.2(3) . . ?
C17 N4 C18 120.5(3) . . ?
C17 N4 B1 108.6(3) . . ?
C18 N4 B1 129.0(3) . . ?
C42 N5 C30 118.8(3) . . ?
C42 N5 B2 108.9(3) . . ?
C30 N5 B2 132.1(3) . . ?
C43 N6 C44 119.1(4) . . ?
C43 N6 B2 108.6(4) . . ?
C44 N6 B2 131.1(4) . . ?
N1 C1 C2 113.5(7) . . ?
N1 C1A C2A 113.5(8) . . ?
C1A C2A C3A 105.3(10) . . ?
C3 C2 C1 116.2(8) . . ?
N2 C3 C2 115.8(6) . . ?
N2 C3A C2A 108.8(8) . . ?
C5 C4 C9 122.1(3) . . ?
C5 C4 N3 119.1(3) . . ?
C9 C4 N3 118.8(3) . . ?
C4 C5 C6 118.1(4) . . ?
C4 C5 C13 121.8(4) . . ?
C6 C5 C13 120.0(4) . . ?
C7 C6 C5 120.7(4) . . ?
C6 C7 C8 120.9(4) . . ?
C7 C8 C9 120.2(4) . . ?
C4 C9 C8 118.1(4) . . ?
C4 C9 C10 122.5(3) . . ?
C8 C9 C10 119.3(4) . . ?
C9 C10 C12 112.9(5) . . ?
C9 C10 C11 111.7(4) . . ?
C12 C10 C11 107.7(5) . . ?
C15 C13 C5 112.4(6) . . ?
C15 C13 C14 109.6(7) . . ?
C5 C13 C14 110.8(5) . . ?
C17 C16 N3 109.9(3) . . ?
C16 C17 N4 108.9(3) . . ?
C19 C18 C23 121.4(3) . . ?
C19 C18 N4 120.0(3) . . ?
C23 C18 N4 118.6(3) . . ?
C18 C19 C20 118.5(3) . . ?
C18 C19 C27 121.6(3) . . ?
C20 C19 C27 119.9(3) . . ?
C21 C20 C19 121.1(4) . . ?
C22 C21 C20 119.3(4) . . ?
C21 C22 C23 121.9(4) . . ?
C22 C23 C18 117.8(4) . . ?
C22 C23 C24 120.3(4) . . ?
C18 C23 C24 121.9(3) . . ?
C25 C24 C26 113.6(6) . . ?
C25 C24 C23 111.4(4) . . ?
C26 C24 C23 112.9(4) . . ?
C19 C27 C29 110.2(4) . . ?
C19 C27 C28 110.6(4) . . ?
C29 C27 C28 111.0(4) . . ?
C35 C30 C31 121.5(4) . . ?
C35 C30 N5 119.4(4) . . ?
C31 C30 N5 119.2(4) . . ?
C30 C31 C32 118.3(4) . . ?
C30 C31 C39 121.4(5) . . ?
C32 C31 C39 120.3(5) . . ?
C33 C32 C31 121.0(4) . . ?
C32 C33 C34 120.2(4) . . ?
C33 C34 C35 121.0(4) . . ?
C30 C35 C34 118.0(4) . . ?
C30 C35 C36A 124.6(12) . . ?
C34 C35 C36A 117.2(12) . . ?
C30 C35 C36 120.2(6) . . ?
C34 C35 C36 121.6(6) . . ?
C37 C36 C38 110.1(6) . . ?
C37 C36 C35 113.2(11) . . ?
C38 C36 C35 109.3(9) . . ?
C35 C36A C37A 105(2) . . ?
C35 C36A C38A 116(2) . . ?
C37A C36A C38A 109.9(8) . . ?
C31 C39 C41 110.8(5) . . ?
C31 C39 C40 109.4(7) . . ?
C41 C39 C40 111.4(6) . . ?
C43 C42 N5 108.2(4) . . ?
C42 C43 N6 110.5(4) . . ?
C49 C44 C45 121.2(4) . . ?
C49 C44 N6 118.2(5) . . ?
C45 C44 N6 120.6(5) . . ?
C44 C45 C46 118.3(5) . . ?
C44 C45 C53 123.5(7) . . ?
C46 C45 C53 118.1(7) . . ?
C44 C45 C53A 116.9(11) . . ?
C46 C45 C53A 124.1(11) . . ?
C47 C46 C45 120.5(5) . . ?
C48 C47 C46 120.9(5) . . ?
C47 C48 C49 120.3(5) . . ?
C48 C49 C44 118.8(5) . . ?
C48 C49 C50 117.1(5) . . ?
C44 C49 C50 124.1(5) . . ?
C52 C50 C49 112.4(5) . . ?
C52 C50 C51 104.3(6) . . ?
C49 C50 C51 112.6(5) . . ?
C45 C53 C55 107.8(11) . . ?
C45 C53 C54 113.6(12) . . ?
C55 C53 C54 110.3(7) . . ?
C54A C53A C55A 110.0(8) . . ?
C54A C53A C45 104.4(17) . . ?
C55A C53A C45 114(2) . . ?
N4 B1 N1 127.2(3) . . ?
N4 B1 N3 104.6(3) . . ?
N1 B1 N3 128.2(3) . . ?
N6 B2 N2 126.4(4) . . ?
N6 B2 N5 103.8(3) . . ?
N2 B2 N5 129.8(4) . . ?
N1 Sn1A N2 96.63(18) . . ?

_refine_diff_density_max         1.577
_refine_diff_density_min         -2.515
_refine_diff_density_rms         0.203

####################################################################### 
# 
# 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_(L2)Ge
_database_code_depnum_ccdc_archive 'CCDC 1921776'
loop_
_audit_author_name
_audit_author_address
'Simon Aldridge'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2019-06-09 deposited with the CCDC.	2019-07-18 downloaded from the CCDC.
;
#==============================================================================
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3

_oxford_structure_analysis_title 124nloek16_a
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H78 B2 Ge N6'
_chemical_formula_sum            'C55 H78 B2 Ge N6'
_chemical_formula_weight         917.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.6441(2)
_cell_length_b                   13.4667(4)
_cell_length_c                   19.8671(5)
_cell_angle_alpha                70.951(2)
_cell_angle_beta                 78.321(2)
_cell_angle_gamma                89.024(2)
_cell_volume                     2632.39(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    14807
_cell_measurement_theta_min      3.4741
_cell_measurement_theta_max      75.8389

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_F_000             984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.087
_shelx_estimated_absorpt_T_min   0.881
_shelx_estimated_absorpt_T_max   0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89823
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            28994
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.477
_diffrn_reflns_theta_max         76.029
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10869
_reflns_number_gt                9784
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0509P)²+1.1294P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10869
_refine_ls_number_parameters     593
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0966
_refine_ls_wR_factor_gt          0.0931
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.68502(2) 0.70743(2) 0.23978(2) 0.02453(6) Uani 1 1 d . . . . .
N1 N 0.68724(12) 0.72414(9) 0.32815(6) 0.0210(2) Uani 1 1 d . . . . .
N2 N 0.79733(12) 0.59880(9) 0.24314(6) 0.0217(2) Uani 1 1 d . . . . .
N3 N 0.49997(11) 0.84731(9) 0.34313(6) 0.0212(2) Uani 1 1 d . . . . .
N4 N 0.68218(11) 0.87792(9) 0.37874(6) 0.0203(2) Uani 1 1 d . . . . .
N5 N 0.82467(12) 0.43478(9) 0.20079(7) 0.0230(2) Uani 1 1 d . . . . .
N6 N 0.78914(12) 0.58799(9) 0.11601(6) 0.0228(2) Uani 1 1 d . . . . .
C1 C 0.75895(16) 0.65547(12) 0.38034(8) 0.0283(3) Uani 1 1 d . . . . .
H1A H 0.705721 0.590248 0.409502 0.034 Uiso 1 1 calc R U . . .
H1B H 0.774596 0.691778 0.414143 0.034 Uiso 1 1 calc R U . . .
C2 C 0.88559(16) 0.62679(14) 0.34369(9) 0.0313(3) Uani 1 1 d . . . . .
H2A H 0.935273 0.591576 0.381198 0.038 Uiso 1 1 calc R U . . .
H2B H 0.935137 0.692032 0.310653 0.038 Uiso 1 1 calc R U . . .
C3 C 0.87152(17) 0.55538(14) 0.30062(9) 0.0324(3) Uani 1 1 d . . . . .
H3A H 0.958203 0.540518 0.277826 0.039 Uiso 1 1 calc R U . . .
H3B H 0.828800 0.487725 0.334522 0.039 Uiso 1 1 calc R U . . .
C4 C 0.40460(13) 0.81934(12) 0.30993(8) 0.0225(3) Uani 1 1 d . . . . .
C5 C 0.32916(15) 0.72584(12) 0.34545(8) 0.0259(3) Uani 1 1 d . . . . .
C6 C 0.23699(16) 0.70125(14) 0.31148(9) 0.0327(3) Uani 1 1 d . . . . .
H6 H 0.186050 0.637324 0.334377 0.039 Uiso 1 1 calc R U . . .
C7 C 0.21858(16) 0.76823(16) 0.24520(9) 0.0351(4) Uani 1 1 d . . . . .
H7 H 0.154814 0.750652 0.223137 0.042 Uiso 1 1 calc R U . . .
C8 C 0.29302(16) 0.86068(15) 0.21116(9) 0.0323(3) Uani 1 1 d . . . . .
H8 H 0.279154 0.906662 0.165845 0.039 Uiso 1 1 calc R U . . .
C9 C 0.38845(14) 0.88814(12) 0.24194(8) 0.0261(3) Uani 1 1 d . . . . .
C10 C 0.47108(16) 0.98924(13) 0.20158(9) 0.0320(3) Uani 1 1 d . . . . .
H10 H 0.535838 0.993063 0.230889 0.038 Uiso 1 1 calc R U . . .
C11 C 0.3906(2) 1.08634(15) 0.19433(11) 0.0418(4) Uani 1 1 d . . . . .
H11A H 0.326294 1.084691 0.165651 0.063 Uiso 1 1 calc R U . . .
H11B H 0.446840 1.150172 0.169860 0.063 Uiso 1 1 calc R U . . .
H11C H 0.347277 1.086200 0.242838 0.063 Uiso 1 1 calc R U . . .
C12 C 0.54440(19) 0.98879(16) 0.12689(10) 0.0417(4) Uani 1 1 d . . . . .
H12A H 0.597373 0.927491 0.133096 0.063 Uiso 1 1 calc R U . . .
H12B H 0.599651 1.053253 0.102912 0.063 Uiso 1 1 calc R U . . .
H12C H 0.483072 0.985338 0.096878 0.063 Uiso 1 1 calc R U . . .
C13 C 0.34280(16) 0.65227(13) 0.41965(9) 0.0316(3) Uani 1 1 d . . . . .
H13 H 0.408876 0.685093 0.436308 0.038 Uiso 1 1 calc R U . . .
C14 C 0.2169(2) 0.63740(19) 0.47554(11) 0.0521(5) Uani 1 1 d . . . . .
H14A H 0.187972 0.706205 0.477189 0.078 Uiso 1 1 calc R U . . .
H14B H 0.230320 0.594370 0.523641 0.078 Uiso 1 1 calc R U . . .
H14C H 0.151542 0.602068 0.461676 0.078 Uiso 1 1 calc R U . . .
C15 C 0.3897(2) 0.54605(15) 0.41519(12) 0.0472(5) Uani 1 1 d . . . . .
H15A H 0.324483 0.510681 0.401244 0.071 Uiso 1 1 calc R U . . .
H15B H 0.404607 0.502192 0.462751 0.071 Uiso 1 1 calc R U . . .
H15C H 0.469956 0.557291 0.378706 0.071 Uiso 1 1 calc R U . . .
C16 C 0.48409(15) 0.93189(12) 0.37025(9) 0.0260(3) Uani 1 1 d . . . . .
H16 H 0.408714 0.970338 0.373440 0.031 Uiso 1 1 calc R U . . .
C17 C 0.59154(14) 0.95025(12) 0.39099(8) 0.0244(3) Uani 1 1 d . . . . .
H17 H 0.604101 1.003763 0.410826 0.029 Uiso 1 1 calc R U . . .
C18 C 0.81645(13) 0.89807(11) 0.37333(8) 0.0211(3) Uani 1 1 d . . . . .
C19 C 0.86878(14) 0.86619(11) 0.43601(8) 0.0236(3) Uani 1 1 d . . . . .
C20 C 1.00015(15) 0.88656(13) 0.42827(9) 0.0285(3) Uani 1 1 d . . . . .
H20 H 1.037149 0.866328 0.470147 0.034 Uiso 1 1 calc R U . . .
C21 C 1.07703(15) 0.93576(13) 0.36049(10) 0.0313(3) Uani 1 1 d . . . . .
H21 H 1.166396 0.948277 0.356009 0.038 Uiso 1 1 calc R U . . .
C22 C 1.02397(15) 0.96681(13) 0.29916(9) 0.0297(3) Uani 1 1 d . . . . .
H22 H 1.077625 1.000762 0.252874 0.036 Uiso 1 1 calc R U . . .
C23 C 0.89321(15) 0.94914(11) 0.30408(8) 0.0242(3) Uani 1 1 d . . . . .
C24 C 0.83735(16) 0.98621(12) 0.23588(8) 0.0279(3) Uani 1 1 d . . . . .
H24 H 0.748477 0.953156 0.248869 0.033 Uiso 1 1 calc R U . . .
C25 C 0.8261(3) 1.10489(15) 0.21016(12) 0.0499(5) Uani 1 1 d . . . . .
H25A H 0.776276 1.125871 0.250060 0.075 Uiso 1 1 calc R U . . .
H25B H 0.782679 1.125433 0.168982 0.075 Uiso 1 1 calc R U . . .
H25C H 0.912113 1.139812 0.194870 0.075 Uiso 1 1 calc R U . . .
C26 C 0.9138(2) 0.95031(17) 0.17497(10) 0.0428(4) Uani 1 1 d . . . . .
H26A H 0.998465 0.987616 0.157075 0.064 Uiso 1 1 calc R U . . .
H26B H 0.867652 0.965845 0.135032 0.064 Uiso 1 1 calc R U . . .
H26C H 0.924306 0.874410 0.193707 0.064 Uiso 1 1 calc R U . . .
C27 C 0.78608(15) 0.81147(13) 0.51080(8) 0.0280(3) Uani 1 1 d . . . . .
H27 H 0.701174 0.790727 0.503735 0.034 Uiso 1 1 calc R U . . .
C28 C 0.84410(18) 0.71112(14) 0.55278(9) 0.0363(4) Uani 1 1 d . . . . .
H28A H 0.859317 0.664098 0.523635 0.054 Uiso 1 1 calc R U . . .
H28B H 0.784442 0.675644 0.598913 0.054 Uiso 1 1 calc R U . . .
H28C H 0.925650 0.729440 0.562640 0.054 Uiso 1 1 calc R U . . .
C29 C 0.76161(18) 0.88728(15) 0.55450(10) 0.0378(4) Uani 1 1 d . . . . .
H29A H 0.843595 0.910364 0.561275 0.057 Uiso 1 1 calc R U . . .
H29B H 0.706342 0.851488 0.602129 0.057 Uiso 1 1 calc R U . . .
H29C H 0.719219 0.948552 0.528075 0.057 Uiso 1 1 calc R U . . .
C30 C 0.85352(14) 0.34883(11) 0.25986(8) 0.0220(3) Uani 1 1 d . . . . .
C31 C 0.97962(15) 0.31515(12) 0.25513(8) 0.0251(3) Uani 1 1 d . . . . .
C32 C 1.00348(15) 0.22570(12) 0.31002(9) 0.0282(3) Uani 1 1 d . . . . .
H32 H 1.087572 0.200345 0.307095 0.034 Uiso 1 1 calc R U . . .
C33 C 0.90700(16) 0.17338(12) 0.36853(9) 0.0285(3) Uani 1 1 d . . . . .
H33 H 0.924766 0.112166 0.405103 0.034 Uiso 1 1 calc R U . . .
C34 C 0.78459(16) 0.21017(12) 0.37381(8) 0.0274(3) Uani 1 1 d . . . . .
H34 H 0.719632 0.175287 0.415145 0.033 Uiso 1 1 calc R U . . .
C35 C 0.75465(15) 0.29763(11) 0.31954(8) 0.0242(3) Uani 1 1 d . . . . .
C36 C 0.61857(16) 0.33429(13) 0.32335(10) 0.0334(4) Uani 1 1 d . . . . .
H36 H 0.624240 0.412474 0.299854 0.040 Uiso 1 1 calc R U . . .
C37 C 0.54179(19) 0.30924(17) 0.40101(12) 0.0472(5) Uani 1 1 d . . . . .
H37A H 0.528982 0.232806 0.424242 0.071 Uiso 1 1 calc R U . . .
H37B H 0.458128 0.340621 0.400161 0.071 Uiso 1 1 calc R U . . .
H37C H 0.588872 0.338198 0.428580 0.071 Uiso 1 1 calc R U . . .
C38 C 0.5482(2) 0.2871(2) 0.27981(14) 0.0556(6) Uani 1 1 d . . . . .
H38A H 0.596530 0.306617 0.229409 0.083 Uiso 1 1 calc R U . . .
H38B H 0.462139 0.314271 0.280449 0.083 Uiso 1 1 calc R U . . .
H38C H 0.541042 0.210321 0.301726 0.083 Uiso 1 1 calc R U . . .
C39 C 1.08927(16) 0.37299(14) 0.19268(10) 0.0350(4) Uani 1 1 d . . . . .
H39 H 1.055686 0.438789 0.162600 0.042 Uiso 1 1 calc R U . . .
C40 C 1.2002(2) 0.4049(2) 0.22110(14) 0.0565(6) Uani 1 1 d . . . . .
H40A H 1.168294 0.447939 0.251725 0.085 Uiso 1 1 calc R U . . .
H40B H 1.266919 0.445635 0.179888 0.085 Uiso 1 1 calc R U . . .
H40C H 1.236298 0.341681 0.249883 0.085 Uiso 1 1 calc R U . . .
C41 C 1.1372(2) 0.30744(19) 0.14335(12) 0.0525(5) Uani 1 1 d . . . . .
H41A H 1.166340 0.240590 0.172149 0.079 Uiso 1 1 calc R U . . .
H41B H 1.208700 0.346232 0.104529 0.079 Uiso 1 1 calc R U . . .
H41C H 1.067085 0.293555 0.121822 0.079 Uiso 1 1 calc R U . . .
C42 C 0.81953(16) 0.41672(12) 0.13557(8) 0.0276(3) Uani 1 1 d . . . . .
H42 H 0.829960 0.350805 0.127843 0.033 Uiso 1 1 calc R U . . .
C43 C 0.79767(16) 0.50661(12) 0.08597(8) 0.0280(3) Uani 1 1 d . . . . .
H43 H 0.789249 0.514079 0.037881 0.034 Uiso 1 1 calc R U . . .
C44 C 0.78006(14) 0.69437(11) 0.07112(7) 0.0223(3) Uani 1 1 d . . . . .
C45 C 0.66451(15) 0.72528(12) 0.04932(8) 0.0266(3) Uani 1 1 d . . . . .
C46 C 0.65793(17) 0.82896(13) 0.00522(9) 0.0334(4) Uani 1 1 d . . . . .
H46 H 0.580376 0.851283 -0.010401 0.040 Uiso 1 1 calc R U . . .
C47 C 0.76238(18) 0.89955(13) -0.01603(10) 0.0362(4) Uani 1 1 d . . . . .
H47 H 0.755900 0.970203 -0.045429 0.043 Uiso 1 1 calc R U . . .
C48 C 0.87660(17) 0.86772(13) 0.00534(9) 0.0310(3) Uani 1 1 d . . . . .
H48 H 0.947892 0.917072 -0.009758 0.037 Uiso 1 1 calc R U . . .
C49 C 0.88915(14) 0.76468(12) 0.04859(7) 0.0239(3) Uani 1 1 d . . . . .
C50 C 1.01681(15) 0.72855(13) 0.06890(8) 0.0284(3) Uani 1 1 d . . . . .
H50 H 0.998492 0.684554 0.121552 0.034 Uiso 1 1 calc R U . . .
C51 C 1.11168(17) 0.81874(15) 0.05895(10) 0.0365(4) Uani 1 1 d . . . . .
H51A H 1.139225 0.858518 0.006986 0.055 Uiso 1 1 calc R U . . .
H51B H 1.186664 0.790079 0.078874 0.055 Uiso 1 1 calc R U . . .
H51C H 1.069963 0.865438 0.084600 0.055 Uiso 1 1 calc R U . . .
C52 C 1.08131(19) 0.65983(18) 0.02539(13) 0.0483(5) Uani 1 1 d . . . . .
H52A H 1.022858 0.599843 0.033148 0.072 Uiso 1 1 calc R U . . .
H52B H 1.160457 0.634189 0.041620 0.072 Uiso 1 1 calc R U . . .
H52C H 1.101968 0.701389 -0.026511 0.072 Uiso 1 1 calc R U . . .
C53 C 0.54557(16) 0.65086(13) 0.07304(10) 0.0347(4) Uani 1 1 d . . . . .
H53 H 0.567657 0.580161 0.103363 0.042 Uiso 1 1 calc R U . . .
C54 C 0.5005(2) 0.6389(2) 0.00773(14) 0.0594(6) Uani 1 1 d . . . . .
H54A H 0.475152 0.707023 -0.021556 0.089 Uiso 1 1 calc R U . . .
H54B H 0.426846 0.587839 0.024879 0.089 Uiso 1 1 calc R U . . .
H54C H 0.570600 0.614033 -0.022047 0.089 Uiso 1 1 calc R U . . .
C55 C 0.43600(19) 0.6900(2) 0.11908(13) 0.0519(5) Uani 1 1 d . . . . .
H55A H 0.462450 0.693049 0.162848 0.078 Uiso 1 1 calc R U . . .
H55B H 0.360206 0.641609 0.133241 0.078 Uiso 1 1 calc R U . . .
H55C H 0.415070 0.760311 0.090657 0.078 Uiso 1 1 calc R U . . .
B1 B 0.62641(15) 0.81001(12) 0.34809(8) 0.0198(3) Uani 1 1 d . . . . .
B2 B 0.80374(15) 0.54465(12) 0.19073(9) 0.0215(3) Uani 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 N1 1.8463(12) . ?
Ge1 N2 1.8662(12) . ?
N1 B1 1.443(2) . ?
N1 C1 1.4776(18) . ?
N2 B2 1.444(2) . ?
N2 C3 1.4775(19) . ?
N3 C16 1.4046(19) . ?
N3 C4 1.4331(18) . ?
N3 B1 1.439(2) . ?
N4 C17 1.4023(19) . ?
N4 C18 1.4352(18) . ?
N4 B1 1.4449(19) . ?
N5 C42 1.4057(19) . ?
N5 C30 1.4347(18) . ?
N5 B2 1.4466(19) . ?
N6 C43 1.402(2) . ?
N6 C44 1.4330(18) . ?
N6 B2 1.447(2) . ?
C1 C2 1.505(2) . ?
C2 C3 1.508(2) . ?
C4 C5 1.398(2) . ?
C4 C9 1.409(2) . ?
C5 C6 1.397(2) . ?
C5 C13 1.518(2) . ?
C6 C7 1.382(3) . ?
C7 C8 1.379(3) . ?
C8 C9 1.398(2) . ?
C9 C10 1.521(2) . ?
C10 C12 1.532(2) . ?
C10 C11 1.534(2) . ?
C13 C14 1.527(3) . ?
C13 C15 1.531(3) . ?
C16 C17 1.344(2) . ?
C18 C19 1.403(2) . ?
C18 C23 1.407(2) . ?
C19 C20 1.397(2) . ?
C19 C27 1.518(2) . ?
C20 C21 1.383(2) . ?
C21 C22 1.384(2) . ?
C22 C23 1.394(2) . ?
C23 C24 1.521(2) . ?
C24 C25 1.522(2) . ?
C24 C26 1.526(2) . ?
C27 C29 1.530(2) . ?
C27 C28 1.532(2) . ?
C30 C31 1.404(2) . ?
C30 C35 1.405(2) . ?
C31 C32 1.396(2) . ?
C31 C39 1.524(2) . ?
C32 C33 1.382(2) . ?
C33 C34 1.382(2) . ?
C34 C35 1.396(2) . ?
C35 C36 1.518(2) . ?
C36 C37 1.524(3) . ?
C36 C38 1.533(3) . ?
C39 C40 1.531(3) . ?
C39 C41 1.532(3) . ?
C42 C43 1.340(2) . ?
C44 C45 1.398(2) . ?
C44 C49 1.413(2) . ?
C45 C46 1.395(2) . ?
C45 C53 1.524(2) . ?
C46 C47 1.379(2) . ?
C47 C48 1.384(2) . ?
C48 C49 1.394(2) . ?
C49 C50 1.522(2) . ?
C50 C52 1.528(2) . ?
C50 C51 1.529(2) . ?
C53 C54 1.527(3) . ?
C53 C55 1.528(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ge1 N2 99.82(5) . . ?
B1 N1 C1 115.87(12) . . ?
B1 N1 Ge1 121.74(9) . . ?
C1 N1 Ge1 122.24(10) . . ?
B2 N2 C3 116.23(12) . . ?
B2 N2 Ge1 118.65(10) . . ?
C3 N2 Ge1 124.79(10) . . ?
C16 N3 C4 120.81(12) . . ?
C16 N3 B1 108.08(12) . . ?
C4 N3 B1 130.73(12) . . ?
C17 N4 C18 121.21(12) . . ?
C17 N4 B1 108.34(12) . . ?
C18 N4 B1 126.76(12) . . ?
C42 N5 C30 118.21(12) . . ?
C42 N5 B2 108.30(12) . . ?
C30 N5 B2 133.42(13) . . ?
C43 N6 C44 120.07(12) . . ?
C43 N6 B2 108.54(12) . . ?
C44 N6 B2 131.12(13) . . ?
N1 C1 C2 112.88(13) . . ?
C1 C2 C3 113.27(14) . . ?
N2 C3 C2 114.14(13) . . ?
C5 C4 C9 121.46(14) . . ?
C5 C4 N3 119.87(13) . . ?
C9 C4 N3 118.67(13) . . ?
C6 C5 C4 118.26(14) . . ?
C6 C5 C13 119.58(14) . . ?
C4 C5 C13 122.15(14) . . ?
C7 C6 C5 121.20(16) . . ?
C8 C7 C6 119.82(15) . . ?
C7 C8 C9 121.38(15) . . ?
C8 C9 C4 117.86(14) . . ?
C8 C9 C10 119.74(14) . . ?
C4 C9 C10 122.40(14) . . ?
C9 C10 C12 111.06(15) . . ?
C9 C10 C11 111.35(14) . . ?
C12 C10 C11 111.03(14) . . ?
C5 C13 C14 111.26(15) . . ?
C5 C13 C15 111.03(15) . . ?
C14 C13 C15 110.70(16) . . ?
C17 C16 N3 109.79(13) . . ?
C16 C17 N4 109.24(13) . . ?
C19 C18 C23 121.44(13) . . ?
C19 C18 N4 120.14(13) . . ?
C23 C18 N4 118.42(13) . . ?
C20 C19 C18 118.31(14) . . ?
C20 C19 C27 120.15(14) . . ?
C18 C19 C27 121.54(13) . . ?
C21 C20 C19 120.90(15) . . ?
C20 C21 C22 120.10(15) . . ?
C21 C22 C23 121.19(15) . . ?
C22 C23 C18 118.04(14) . . ?
C22 C23 C24 119.92(14) . . ?
C18 C23 C24 122.03(14) . . ?
C23 C24 C25 111.50(14) . . ?
C23 C24 C26 111.89(14) . . ?
C25 C24 C26 111.05(15) . . ?
C19 C27 C29 110.36(13) . . ?
C19 C27 C28 112.37(14) . . ?
C29 C27 C28 111.00(14) . . ?
C31 C30 C35 121.50(13) . . ?
C31 C30 N5 118.87(13) . . ?
C35 C30 N5 119.58(13) . . ?
C32 C31 C30 118.06(14) . . ?
C32 C31 C39 119.78(14) . . ?
C30 C31 C39 122.16(13) . . ?
C33 C32 C31 121.18(15) . . ?
C32 C33 C34 119.94(14) . . ?
C33 C34 C35 121.23(14) . . ?
C34 C35 C30 117.99(14) . . ?
C34 C35 C36 121.17(14) . . ?
C30 C35 C36 120.80(13) . . ?
C35 C36 C37 113.19(15) . . ?
C35 C36 C38 110.17(15) . . ?
C37 C36 C38 110.32(17) . . ?
C31 C39 C40 111.18(16) . . ?
C31 C39 C41 111.65(15) . . ?
C40 C39 C41 110.51(17) . . ?
C43 C42 N5 109.64(13) . . ?
C42 C43 N6 109.48(13) . . ?
C45 C44 C49 121.67(13) . . ?
C45 C44 N6 119.22(13) . . ?
C49 C44 N6 119.09(13) . . ?
C46 C45 C44 118.32(14) . . ?
C46 C45 C53 119.09(15) . . ?
C44 C45 C53 122.58(14) . . ?
C47 C46 C45 120.95(15) . . ?
C46 C47 C48 120.17(15) . . ?
C47 C48 C49 121.33(15) . . ?
C48 C49 C44 117.53(14) . . ?
C48 C49 C50 121.17(14) . . ?
C44 C49 C50 121.27(13) . . ?
C49 C50 C52 111.19(14) . . ?
C49 C50 C51 113.83(14) . . ?
C52 C50 C51 108.68(14) . . ?
C45 C53 C54 111.58(15) . . ?
C45 C53 C55 110.73(15) . . ?
C54 C53 C55 109.19(17) . . ?
N3 B1 N1 129.23(13) . . ?
N3 B1 N4 104.56(12) . . ?
N1 B1 N4 126.21(13) . . ?
N2 B2 N5 128.22(13) . . ?
N2 B2 N6 127.76(13) . . ?
N5 B2 N6 104.01(13) . . ?

_refine_diff_density_max         0.511
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.047

