# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_global
_audit_creation_date             13-07-11
_audit_creation_method           CRYSTALS_ver_14.23

_oxford_structure_analysis_title 006apct10
_chemical_name_systematic        .
_chemical_melting_point          .

_cell_length_a                   12.92100(10)
_cell_length_b                   26.7541(2)
_cell_length_c                   14.71750(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.0133(3)
_cell_angle_gamma                90
_cell_volume                     5086.89(6)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1 '
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-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 0.0033 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'
Hg -2.3894 9.2266 20.6809 0.5450 19.0417 8.4484 21.6575 1.5729 5.9676 38.3246
12.6089 '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 = C60 H30 B2 Hg1 N4 
# Dc =      1.34 Fooo =   2008.00 Mu =     30.67 M =   1029.14
# Found Formula = C52 H72 B2 Hg1 N4 
# Dc =      1.27 FOOO =   2008.00 Mu =     30.62 M =    975.38

_chemical_formula_sum            'C52 H72 B2 Hg N4'
_chemical_formula_moiety         'C52 H72 B2 Hg N4'
_chemical_compound_source        .
_chemical_formula_weight         975.38


_cell_measurement_reflns_used    12182
_cell_measurement_theta_min      5
_cell_measurement_theta_max      28
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.270
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_max          0.360

_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2008
_exptl_absorpt_coefficient_mu    3.062

# Sheldrick geometric approximatio 0.42 0.44 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_correction_T_max  0.44
# 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    'SIR92 (Altomare et al., 1994)'
_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            61976
_reflns_number_total             11991
_diffrn_reflns_av_R_equivalents  0.021
# Number of reflections without Friedels Law is 23332 
# Number of reflections with Friedels Law is 11991 
# Theoretical number of reflections is about 12114 


_diffrn_reflns_theta_min         5.123
_diffrn_reflns_theta_max         27.860
_diffrn_measured_fraction_theta_max 0.991

_diffrn_reflns_theta_full        27.303
_diffrn_measured_fraction_theta_full 0.992


_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_reflns_limit_h_min              -16
_reflns_limit_h_max              16
_reflns_limit_k_min              0
_reflns_limit_k_max              35
_reflns_limit_l_min              0
_reflns_limit_l_max              19

_oxford_diffrn_Wilson_B_factor   1.90
_oxford_diffrn_Wilson_scale      21.50

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

_refine_diff_density_min         -0.81
_refine_diff_density_max         1.05


# 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         11990
_refine_ls_number_restraints     432
_refine_ls_number_parameters     644
_oxford_refine_ls_R_factor_ref   0.0358
_refine_ls_wR_factor_ref         0.0647
_refine_ls_goodness_of_fit_ref   0.9041
_refine_ls_shift/su_max          0.0152630
_refine_ls_shift/su_mean         0.0005320


# The values computed from all data 
_oxford_reflns_number_all        11991
_refine_ls_R_factor_all          0.0358
_refine_ls_wR_factor_all         0.0647

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                9912
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_gt          0.0569

# 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 # none, 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: 
 25.3 38.6 22.7 9.65 2.44 
;

# 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
C600 C 0.5082(3) 0.33604(16) 0.5575(3) 0.0363 0.59(2) Uani D . P 4 1 .
C601 C 0.5341(9) 0.3868(2) 0.5997(5) 0.0467 0.59(2) Uani D . P 4 1 .
C602 C 0.5783(10) 0.3238(3) 0.4774(5) 0.0482 0.59(2) Uani D . P 4 1 .
C610 C 0.5019(4) 0.3360(2) 0.5601(4) 0.0406 0.41(2) Uani D . P 4 2 .
C611 C 0.5684(12) 0.3811(4) 0.5878(9) 0.0502 0.41(2) Uani D . P 4 2 .
C612 C 0.5265(16) 0.3176(4) 0.4651(5) 0.0529 0.41(2) Uani D . P 4 2 .
C500 C 0.0028(3) 0.28773(16) 0.6853(4) 0.0444 0.64(2) Uani D . P 3 1 .
C501 C -0.0046(12) 0.3050(3) 0.7829(4) 0.0604 0.64(2) Uani D . P 3 1 .
C502 C -0.0764(8) 0.2472(3) 0.6610(6) 0.0529 0.64(2) Uani D . P 3 1 .
C510 C -0.0047(6) 0.2900(3) 0.6921(5) 0.0477 0.36(2) Uani D . P 3 2 .
C511 C -0.0596(18) 0.3069(5) 0.7781(7) 0.0589 0.36(2) Uani D . P 3 2 .
C512 C -0.0488(17) 0.2416(3) 0.6534(9) 0.0543 0.36(2) Uani D . P 3 2 .
C400 C 0.3315(4) 0.19665(19) 0.7282(4) 0.0538 0.496(11) Uani D . P 2 1 .
C401 C 0.2752(7) 0.2146(3) 0.8121(7) 0.0687 0.496(11) Uani D . P 2 1 .
C402 C 0.3556(7) 0.1403(2) 0.7347(8) 0.0570 0.496(11) Uani D . P 2 1 .
C410 C 0.3358(4) 0.1990(2) 0.7520(4) 0.0566 0.504(11) Uani D . P 2 2 .
C411 C 0.3406(8) 0.1972(4) 0.8572(5) 0.0688 0.504(11) Uani D . P 2 2 .
C412 C 0.3275(9) 0.1464(3) 0.7121(6) 0.0662 0.504(11) Uani D . P 2 2 .
C300 C 0.1742(4) 0.4025(2) 0.4602(3) 0.0432 0.433(12) Uani D . P 1 1 .
C301 C 0.1481(7) 0.4156(5) 0.3612(4) 0.0525 0.433(12) Uani D . P 1 1 .
C302 C 0.2326(7) 0.4439(4) 0.5068(5) 0.0532 0.433(12) Uani D . P 1 1 .
C310 C 0.1776(3) 0.40639(16) 0.4671(3) 0.0446 0.567(12) Uani D . P 1 2 .
C311 C 0.1844(6) 0.3894(3) 0.3696(4) 0.0549 0.567(12) Uani D . P 1 2 .
C312 C 0.1888(7) 0.4631(2) 0.4753(6) 0.0567 0.567(12) Uani D . P 1 2 .
Hg1 Hg 0.283029(7) 0.374170(4) 0.743539(6) 0.0242 1.0000 Uani . . . . . .
B2 B 0.3057(2) 0.42980(10) 0.84738(19) 0.0204 1.0000 Uani . . . . . .
N3 N 0.39608(16) 0.45785(8) 0.87373(15) 0.0212 1.0000 Uani . . . . . .
C4 C 0.49853(19) 0.45578(10) 0.83788(18) 0.0237 1.0000 Uani . . . . . .
C5 C 0.5669(2) 0.41833(11) 0.86886(19) 0.0266 1.0000 Uani . . . . . .
C6 C 0.6654(2) 0.41651(13) 0.8308(2) 0.0361 1.0000 Uani . . . . . .
C7 C 0.6949(2) 0.45133(15) 0.7665(2) 0.0418 1.0000 Uani . . . . . .
C8 C 0.6279(3) 0.48838(14) 0.7392(2) 0.0411 1.0000 Uani . . . . . .
C9 C 0.5282(2) 0.49166(11) 0.7741(2) 0.0320 1.0000 Uani . . . . . .
C10 C 0.4544(3) 0.53259(13) 0.7424(3) 0.0431 1.0000 Uani . . . . . .
C11 C 0.5015(4) 0.58457(15) 0.7554(4) 0.0654 1.0000 Uani . . . . . .
C12 C 0.4199(5) 0.5241(2) 0.6439(4) 0.0873 1.0000 Uani . . . . . .
C13 C 0.5358(2) 0.38066(11) 0.9405(2) 0.0303 1.0000 Uani . . . . . .
C14 C 0.6213(3) 0.37078(13) 1.0120(2) 0.0435 1.0000 Uani . . . . . .
C15 C 0.5031(3) 0.33114(13) 0.8972(3) 0.0422 1.0000 Uani . . . . . .
C16 C 0.3724(2) 0.48897(10) 0.94660(19) 0.0263 1.0000 Uani . . . . . .
C17 C 0.2729(2) 0.48189(11) 0.96887(19) 0.0274 1.0000 Uani . . . . . .
N18 N 0.22905(16) 0.44657(8) 0.90971(15) 0.0220 1.0000 Uani . . . . . .
C19 C 0.1281(2) 0.42605(10) 0.92622(18) 0.0244 1.0000 Uani . . . . . .
C20 C 0.0404(2) 0.45023(11) 0.89037(19) 0.0270 1.0000 Uani . . . . . .
C21 C -0.0564(2) 0.43068(13) 0.9124(2) 0.0359 1.0000 Uani . . . . . .
C22 C -0.0645(2) 0.38909(14) 0.9672(2) 0.0404 1.0000 Uani . . . . . .
C23 C 0.0228(2) 0.36519(12) 1.0005(2) 0.0368 1.0000 Uani . . . . . .
C24 C 0.1217(2) 0.38333(11) 0.98049(19) 0.0285 1.0000 Uani . . . . . .
C25 C 0.2170(2) 0.35734(12) 1.0188(2) 0.0346 1.0000 Uani . . . . . .
C26 C 0.2145(4) 0.30161(14) 0.9963(3) 0.0508 1.0000 Uani . . . . . .
C27 C 0.2293(3) 0.36641(13) 1.1209(2) 0.0435 1.0000 Uani . . . . . .
C28 C 0.0502(2) 0.49543(12) 0.8287(2) 0.0319 1.0000 Uani . . . . . .
C29 C 0.0620(4) 0.47877(17) 0.7304(2) 0.0563 1.0000 Uani . . . . . .
C30 C -0.0397(3) 0.53177(13) 0.8378(2) 0.0402 1.0000 Uani . . . . . .
B31 B 0.2582(3) 0.31924(12) 0.6387(2) 0.0286 1.0000 Uani . . . . . .
N32 N 0.17332(19) 0.31567(9) 0.57522(17) 0.0298 1.0000 Uani . . . . . .
C33 C 0.1914(3) 0.27652(13) 0.5145(2) 0.0406 1.0000 Uani . . . . . .
C34 C 0.2827(3) 0.25499(12) 0.5368(2) 0.0423 1.0000 Uani . . . . . .
N35 N 0.3257(2) 0.27961(9) 0.61219(18) 0.0323 1.0000 Uani . . . . . .
C36 C 0.4244(2) 0.26657(11) 0.6518(2) 0.0330 1.0000 Uani . . . . . .
C37 C 0.5111(2) 0.29439(10) 0.62906(18) 0.0328 1.0000 Uani D . . . . .
C38 C 0.6053(3) 0.28213(14) 0.6712(2) 0.0400 1.0000 Uani . . . . . .
C39 C 0.6124(3) 0.24362(15) 0.7326(2) 0.0473 1.0000 Uani . . . . . .
C40 C 0.5262(3) 0.21643(15) 0.7543(3) 0.0504 1.0000 Uani . . . . . .
C41 C 0.4304(3) 0.22688(12) 0.7142(3) 0.0468 1.0000 Uani D . . . . .
C48 C 0.0810(2) 0.34520(11) 0.5690(2) 0.0296 1.0000 Uani . . . . . .
C49 C -0.0052(2) 0.33158(12) 0.6200(2) 0.0384 1.0000 Uani D . . . . .
C50 C -0.0957(3) 0.35958(16) 0.6089(3) 0.0507 1.0000 Uani . . . . . .
C51 C -0.0999(3) 0.39963(17) 0.5507(3) 0.0543 1.0000 Uani . . . . . .
C52 C -0.0135(3) 0.41371(15) 0.5039(3) 0.0463 1.0000 Uani . . . . . .
C53 C 0.0790(2) 0.38743(12) 0.51202(19) 0.0365 1.0000 Uani D . . . . .
H6001 H 0.4377 0.3379 0.5336 0.0453 0.59(2) Uiso R . P 4 1 .
H6012 H 0.4854 0.3941 0.6462 0.0701 0.59(2) Uiso R . P 4 1 .
H6011 H 0.6031 0.3856 0.6257 0.0702 0.59(2) Uiso R . P 4 1 .
H6013 H 0.5305 0.4119 0.5530 0.0700 0.59(2) Uiso R . P 4 1 .
H6022 H 0.5602 0.2912 0.4533 0.0710 0.59(2) Uiso R . P 4 1 .
H6021 H 0.6488 0.3239 0.4990 0.0708 0.59(2) Uiso R . P 4 1 .
H6023 H 0.5698 0.3487 0.4312 0.0711 0.59(2) Uiso R . P 4 1 .
H6101 H 0.4298 0.3469 0.5586 0.0490 0.41(2) Uiso R . P 4 2 .
H6111 H 0.5537 0.3898 0.6502 0.0709 0.41(2) Uiso R . P 4 2 .
H6112 H 0.6402 0.3729 0.5817 0.0709 0.41(2) Uiso R . P 4 2 .
H6113 H 0.5514 0.4086 0.5484 0.0710 0.41(2) Uiso R . P 4 2 .
H6121 H 0.4840 0.2892 0.4504 0.0759 0.41(2) Uiso R . P 4 2 .
H6122 H 0.5984 0.3083 0.4642 0.0761 0.41(2) Uiso R . P 4 2 .
H6123 H 0.5128 0.3437 0.4213 0.0760 0.41(2) Uiso R . P 4 2 .
H5001 H 0.0707 0.2724 0.6775 0.0550 0.64(2) Uiso R . P 3 1 .
H5011 H 0.0469 0.3305 0.7936 0.0877 0.64(2) Uiso R . P 3 1 .
H5013 H -0.0741 0.3182 0.7913 0.0883 0.64(2) Uiso R . P 3 1 .
H5012 H 0.0088 0.2769 0.8225 0.0882 0.64(2) Uiso R . P 3 1 .
H5021 H -0.0686 0.2372 0.5982 0.0780 0.64(2) Uiso R . P 3 1 .
H5023 H -0.1443 0.2607 0.6697 0.0778 0.64(2) Uiso R . P 3 1 .
H5022 H -0.0658 0.2193 0.7013 0.0780 0.64(2) Uiso R . P 3 1 .
H5101 H 0.0674 0.2832 0.7081 0.0551 0.36(2) Uiso R . P 3 2 .
H5112 H -0.0312 0.3385 0.7978 0.0810 0.36(2) Uiso R . P 3 2 .
H5111 H -0.0497 0.2819 0.8244 0.0810 0.36(2) Uiso R . P 3 2 .
H5113 H -0.1319 0.3106 0.7658 0.0808 0.36(2) Uiso R . P 3 2 .
H5121 H -0.0112 0.2326 0.6001 0.0811 0.36(2) Uiso R . P 3 2 .
H5123 H -0.0419 0.2158 0.6986 0.0810 0.36(2) Uiso R . P 3 2 .
H5122 H -0.1210 0.2473 0.6383 0.0812 0.36(2) Uiso R . P 3 2 .
H4001 H 0.2861 0.2008 0.6754 0.0651 0.496(11) Uiso R . P 2 1 .
H4012 H 0.2807 0.2501 0.8166 0.0989 0.496(11) Uiso R . P 2 1 .
H4011 H 0.3049 0.1994 0.8649 0.0990 0.496(11) Uiso R . P 2 1 .
H4013 H 0.2033 0.2055 0.8068 0.0992 0.496(11) Uiso R . P 2 1 .
H4022 H 0.3861 0.1284 0.6792 0.0859 0.496(11) Uiso R . P 2 1 .
H4021 H 0.4022 0.1347 0.7849 0.0861 0.496(11) Uiso R . P 2 1 .
H4023 H 0.2926 0.1225 0.7451 0.0860 0.496(11) Uiso R . P 2 1 .
H4101 H 0.2739 0.2170 0.7334 0.0692 0.504(11) Uiso R . P 2 2 .
H4111 H 0.3423 0.2307 0.8800 0.1020 0.504(11) Uiso R . P 2 2 .
H4112 H 0.4006 0.1792 0.8779 0.1020 0.504(11) Uiso R . P 2 2 .
H4113 H 0.2798 0.1808 0.8780 0.1020 0.504(11) Uiso R . P 2 2 .
H4121 H 0.3169 0.1483 0.6476 0.0991 0.504(11) Uiso R . P 2 2 .
H4122 H 0.3912 0.1291 0.7249 0.0991 0.504(11) Uiso R . P 2 2 .
H4123 H 0.2710 0.1290 0.7393 0.0990 0.504(11) Uiso R . P 2 2 .
H3001 H 0.2207 0.3740 0.4588 0.0521 0.433(12) Uiso R . P 1 1 .
H3011 H 0.1073 0.3892 0.3347 0.0761 0.433(12) Uiso R . P 1 1 .
H3013 H 0.1098 0.4463 0.3586 0.0759 0.433(12) Uiso R . P 1 1 .
H3012 H 0.2108 0.4195 0.3281 0.0759 0.433(12) Uiso R . P 1 1 .
H3021 H 0.2596 0.4318 0.5637 0.0800 0.433(12) Uiso R . P 1 1 .
H3023 H 0.1867 0.4716 0.5168 0.0802 0.433(12) Uiso R . P 1 1 .
H3022 H 0.2888 0.4543 0.4686 0.0800 0.433(12) Uiso R . P 1 1 .
H3101 H 0.2361 0.3923 0.5000 0.0539 0.567(12) Uiso R . P 1 2 .
H3111 H 0.1814 0.3537 0.3671 0.0801 0.567(12) Uiso R . P 1 2 .
H3113 H 0.2485 0.4006 0.3447 0.0800 0.567(12) Uiso R . P 1 2 .
H3112 H 0.1273 0.4032 0.3351 0.0803 0.567(12) Uiso R . P 1 2 .
H3121 H 0.1813 0.4731 0.5376 0.0812 0.567(12) Uiso R . P 1 2 .
H3123 H 0.2552 0.4735 0.4540 0.0808 0.567(12) Uiso R . P 1 2 .
H3122 H 0.1367 0.4791 0.4388 0.0811 0.567(12) Uiso R . P 1 2 .
H61 H 0.7113 0.3913 0.8492 0.0434 1.0000 Uiso R . . . . .
H71 H 0.7602 0.4497 0.7417 0.0503 1.0000 Uiso R . . . . .
H81 H 0.6490 0.5117 0.6964 0.0489 1.0000 Uiso R . . . . .
H101 H 0.3928 0.5306 0.7796 0.0526 1.0000 Uiso R . . . . .
H112 H 0.4508 0.6095 0.7400 0.0987 1.0000 Uiso R . . . . .
H111 H 0.5241 0.5887 0.8175 0.0992 1.0000 Uiso R . . . . .
H113 H 0.5593 0.5880 0.7163 0.0989 1.0000 Uiso R . . . . .
H122 H 0.3704 0.5490 0.6265 0.1297 1.0000 Uiso R . . . . .
H121 H 0.4791 0.5257 0.6062 0.1302 1.0000 Uiso R . . . . .
H123 H 0.3891 0.4921 0.6390 0.1300 1.0000 Uiso R . . . . .
H131 H 0.4765 0.3935 0.9724 0.0376 1.0000 Uiso R . . . . .
H141 H 0.5949 0.3501 1.0594 0.0657 1.0000 Uiso R . . . . .
H142 H 0.6458 0.4015 1.0376 0.0660 1.0000 Uiso R . . . . .
H143 H 0.6782 0.3541 0.9844 0.0657 1.0000 Uiso R . . . . .
H151 H 0.4810 0.3080 0.9425 0.0638 1.0000 Uiso R . . . . .
H152 H 0.5600 0.3169 0.8672 0.0637 1.0000 Uiso R . . . . .
H153 H 0.4480 0.3364 0.8543 0.0640 1.0000 Uiso R . . . . .
H161 H 0.4190 0.5109 0.9737 0.0325 1.0000 Uiso R . . . . .
H171 H 0.2377 0.4976 1.0154 0.0333 1.0000 Uiso R . . . . .
H211 H -0.1158 0.4459 0.8904 0.0430 1.0000 Uiso R . . . . .
H221 H -0.1299 0.3770 0.9825 0.0484 1.0000 Uiso R . . . . .
H231 H 0.0158 0.3371 1.0372 0.0441 1.0000 Uiso R . . . . .
H251 H 0.2772 0.3713 0.9891 0.0421 1.0000 Uiso R . . . . .
H262 H 0.2790 0.2870 1.0135 0.0758 1.0000 Uiso R . . . . .
H261 H 0.1611 0.2861 1.0299 0.0759 1.0000 Uiso R . . . . .
H263 H 0.2014 0.2963 0.9333 0.0759 1.0000 Uiso R . . . . .
H272 H 0.2898 0.3503 1.1448 0.0657 1.0000 Uiso R . . . . .
H271 H 0.2350 0.4015 1.1333 0.0658 1.0000 Uiso R . . . . .
H273 H 0.1699 0.3537 1.1514 0.0661 1.0000 Uiso R . . . . .
H281 H 0.1120 0.5134 0.8481 0.0397 1.0000 Uiso R . . . . .
H291 H 0.0712 0.5069 0.6915 0.0848 1.0000 Uiso R . . . . .
H292 H 0.1202 0.4574 0.7246 0.0848 1.0000 Uiso R . . . . .
H293 H 0.0024 0.4608 0.7109 0.0847 1.0000 Uiso R . . . . .
H301 H -0.0241 0.5619 0.8066 0.0607 1.0000 Uiso R . . . . .
H302 H -0.0496 0.5393 0.9006 0.0610 1.0000 Uiso R . . . . .
H303 H -0.1024 0.5179 0.8133 0.0609 1.0000 Uiso R . . . . .
H331 H 0.1469 0.2676 0.4671 0.0482 1.0000 Uiso R . . . . .
H341 H 0.3125 0.2278 0.5073 0.0500 1.0000 Uiso R . . . . .
H381 H 0.6638 0.3003 0.6571 0.0480 1.0000 Uiso R . . . . .
H391 H 0.6759 0.2358 0.7595 0.0575 1.0000 Uiso R . . . . .
H401 H 0.5315 0.1911 0.7972 0.0592 1.0000 Uiso R . . . . .
H501 H -0.1545 0.3513 0.6417 0.0605 1.0000 Uiso R . . . . .
H511 H -0.1612 0.4174 0.5429 0.0642 1.0000 Uiso R . . . . .
H521 H -0.0169 0.4411 0.4662 0.0562 1.0000 Uiso R . . . . .

_refine_ls_extinction_coef       63.363
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_oxford_refine_ls_scale          0.22586(7)
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
C600 . C601 . 1.527(5) yes
C600 . C602 . 1.535(5) yes
C600 . C37 . 1.533(5) yes
C600 . H6001 . 0.973 no
C601 . H6012 . 0.958 no
C601 . H6011 . 0.964 no
C601 . H6013 . 0.962 no
C602 . H6022 . 0.968 no
C602 . H6021 . 0.959 no
C602 . H6023 . 0.958 no
C610 . C611 . 1.532(6) yes
C610 . C612 . 1.521(6) yes
C610 . C37 . 1.511(6) yes
C610 . H6101 . 0.975 no
C611 . H6111 . 0.969 no
C611 . H6112 . 0.960 no
C611 . H6113 . 0.960 no
C612 . H6121 . 0.960 no
C612 . H6122 . 0.962 no
C612 . H6123 . 0.963 no
C500 . C501 . 1.513(5) yes
C500 . C502 . 1.529(5) yes
C500 . C49 . 1.520(5) yes
C500 . H5001 . 0.976 no
C501 . H5011 . 0.963 no
C501 . H5013 . 0.975 no
C501 . H5012 . 0.967 no
C502 . H5021 . 0.969 no
C502 . H5023 . 0.959 no
C502 . H5022 . 0.962 no
C510 . C511 . 1.531(6) yes
C510 . C512 . 1.520(7) yes
C510 . C49 . 1.539(6) yes
C510 . H5101 . 0.974 no
C511 . H5112 . 0.964 no
C511 . H5111 . 0.962 no
C511 . H5113 . 0.953 no
C512 . H5121 . 0.962 no
C512 . H5123 . 0.963 no
C512 . H5122 . 0.968 no
C400 . C401 . 1.521(6) yes
C400 . C402 . 1.543(6) yes
C400 . C41 . 1.529(5) yes
C400 . H4001 . 0.972 no
C401 . H4012 . 0.956 no
C401 . H4011 . 0.953 no
C401 . H4013 . 0.961 no
C402 . H4022 . 0.965 no
C402 . H4021 . 0.956 no
C402 . H4023 . 0.958 no
C410 . C411 . 1.549(6) yes
C410 . C412 . 1.529(6) yes
C410 . C41 . 1.545(5) yes
C410 . H4101 . 0.969 no
C411 . H4111 . 0.956 no
C411 . H4112 . 0.958 no
C411 . H4113 . 0.954 no
C412 . H4121 . 0.957 no
C412 . H4122 . 0.959 no
C412 . H4123 . 0.958 no
C300 . C301 . 1.530(6) yes
C300 . C302 . 1.500(6) yes
C300 . C53 . 1.515(5) yes
C300 . H3001 . 0.971 no
C301 . H3011 . 0.962 no
C301 . H3013 . 0.959 no
C301 . H3012 . 0.958 no
C302 . H3021 . 0.958 no
C302 . H3023 . 0.961 no
C302 . H3022 . 0.967 no
C310 . C311 . 1.510(5) yes
C310 . C312 . 1.530(5) yes
C310 . C53 . 1.532(5) yes
C310 . H3101 . 0.967 no
C311 . H3111 . 0.957 no
C311 . H3113 . 0.959 no
C311 . H3112 . 0.961 no
C312 . H3121 . 0.963 no
C312 . H3123 . 0.959 no
C312 . H3122 . 0.955 no
Hg1 . B2 . 2.150(3) yes
Hg1 . B31 . 2.151(3) yes
B2 . N3 . 1.436(3) yes
B2 . N18 . 1.434(3) yes
N3 . C4 . 1.435(3) yes
N3 . C16 . 1.396(3) yes
C4 . C5 . 1.406(4) yes
C4 . C9 . 1.401(4) yes
C5 . C6 . 1.401(4) yes
C5 . C13 . 1.518(4) yes
C6 . C7 . 1.385(5) yes
C6 . H61 . 0.936 no
C7 . C8 . 1.371(5) yes
C7 . H71 . 0.927 no
C8 . C9 . 1.398(5) yes
C8 . H81 . 0.931 no
C9 . C10 . 1.520(5) yes
C10 . C11 . 1.529(5) yes
C10 . C12 . 1.526(6) yes
C10 . H101 . 0.976 no
C11 . H112 . 0.959 no
C11 . H111 . 0.961 no
C11 . H113 . 0.955 no
C12 . H122 . 0.955 no
C12 . H121 . 0.954 no
C12 . H123 . 0.948 no
C13 . C14 . 1.536(4) yes
C13 . C15 . 1.526(4) yes
C13 . H131 . 0.969 no
C14 . H141 . 0.959 no
C14 . H142 . 0.956 no
C14 . H143 . 0.956 no
C15 . H151 . 0.957 no
C15 . H152 . 0.945 no
C15 . H153 . 0.953 no
C16 . C17 . 1.346(4) yes
C16 . H161 . 0.926 no
C17 . N18 . 1.398(3) yes
C17 . H171 . 0.929 no
N18 . C19 . 1.440(3) yes
C19 . C20 . 1.400(4) yes
C19 . C24 . 1.398(4) yes
C20 . C21 . 1.399(4) yes
C20 . C28 . 1.518(4) yes
C21 . C22 . 1.380(5) yes
C21 . H211 . 0.923 no
C22 . C23 . 1.380(5) yes
C22 . H221 . 0.936 no
C23 . C24 . 1.403(4) yes
C23 . H231 . 0.931 no
C24 . C25 . 1.514(4) yes
C25 . C26 . 1.528(5) yes
C25 . C27 . 1.528(5) yes
C25 . H251 . 0.975 no
C26 . H262 . 0.951 no
C26 . H261 . 0.949 no
C26 . H263 . 0.951 no
C27 . H272 . 0.955 no
C27 . H271 . 0.959 no
C27 . H273 . 0.958 no
C28 . C29 . 1.525(5) yes
C28 . C30 . 1.523(4) yes
C28 . H281 . 0.969 no
C29 . H291 . 0.954 no
C29 . H292 . 0.949 no
C29 . H293 . 0.949 no
C30 . H301 . 0.951 no
C30 . H302 . 0.957 no
C30 . H303 . 0.956 no
B31 . N32 . 1.432(4) yes
B31 . N35 . 1.431(4) yes
N32 . C33 . 1.399(4) yes
N32 . C48 . 1.433(4) yes
C33 . C34 . 1.348(5) yes
C33 . H331 . 0.928 no
C34 . N35 . 1.397(4) yes
C34 . H341 . 0.934 no
N35 . C36 . 1.436(4) yes
C36 . C37 . 1.392(4) yes
C36 . C41 . 1.404(4) yes
C37 . C38 . 1.395(4) yes
C37 . C38 . 1.395(4) yes
C38 . C39 . 1.372(5) yes
C38 . H381 . 0.926 no
C39 . C40 . 1.372(6) yes
C39 . H391 . 0.929 no
C40 . C41 . 1.391(5) yes
C40 . H401 . 0.929 no
C48 . C49 . 1.401(4) yes
C48 . C53 . 1.407(4) yes
C49 . C50 . 1.396(5) yes
C49 . C50 . 1.396(5) yes
C50 . C51 . 1.373(6) yes
C50 . H501 . 0.934 no
C51 . C52 . 1.375(6) yes
C51 . H511 . 0.929 no
C52 . C53 . 1.390(5) yes
C52 . H521 . 0.919 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
C601 . C600 . C602 . 111.97(7) yes
C601 . C600 . C37 . 111.37(7) yes
C602 . C600 . C37 . 111.36(7) yes
C601 . C600 . H6001 . 107.4 no
C602 . C600 . H6001 . 107.1 no
C37 . C600 . H6001 . 107.3 no
C600 . C601 . H6012 . 109.3 no
C600 . C601 . H6011 . 109.2 no
H6012 . C601 . H6011 . 109.7 no
C600 . C601 . H6013 . 108.8 no
H6012 . C601 . H6013 . 110.0 no
H6011 . C601 . H6013 . 109.8 no
C600 . C602 . H6022 . 109.4 no
C600 . C602 . H6021 . 108.3 no
H6022 . C602 . H6021 . 110.3 no
C600 . C602 . H6023 . 109.6 no
H6022 . C602 . H6023 . 110.1 no
H6021 . C602 . H6023 . 109.2 no
C611 . C610 . C612 . 111.98(7) yes
C611 . C610 . C37 . 111.36(7) yes
C612 . C610 . C37 . 111.32(7) yes
C611 . C610 . H6101 . 107.6 no
C612 . C610 . H6101 . 106.9 no
C37 . C610 . H6101 . 107.4 no
C610 . C611 . H6111 . 108.8 no
C610 . C611 . H6112 . 109.5 no
H6111 . C611 . H6112 . 110.5 no
C610 . C611 . H6113 . 108.7 no
H6111 . C611 . H6113 . 110.1 no
H6112 . C611 . H6113 . 109.3 no
C610 . C612 . H6121 . 109.6 no
C610 . C612 . H6122 . 108.3 no
H6121 . C612 . H6122 . 109.9 no
C610 . C612 . H6123 . 109.9 no
H6121 . C612 . H6123 . 108.9 no
H6122 . C612 . H6123 . 110.2 no
C501 . C500 . C502 . 112.68(7) yes
C501 . C500 . C49 . 111.09(7) yes
C502 . C500 . C49 . 111.13(7) yes
C501 . C500 . H5001 . 108.2 no
C502 . C500 . H5001 . 105.9 no
C49 . C500 . H5001 . 107.5 no
C500 . C501 . H5011 . 108.4 no
C500 . C501 . H5013 . 107.9 no
H5011 . C501 . H5013 . 111.0 no
C500 . C501 . H5012 . 108.6 no
H5011 . C501 . H5012 . 109.6 no
H5013 . C501 . H5012 . 111.2 no
C500 . C502 . H5021 . 109.8 no
C500 . C502 . H5023 . 108.2 no
H5021 . C502 . H5023 . 110.1 no
C500 . C502 . H5022 . 108.5 no
H5021 . C502 . H5022 . 110.9 no
H5023 . C502 . H5022 . 109.2 no
C511 . C510 . C512 . 112.67(7) yes
C511 . C510 . C49 . 111.13(7) yes
C512 . C510 . C49 . 111.12(7) yes
C511 . C510 . H5101 . 108.1 no
C512 . C510 . H5101 . 106.4 no
C49 . C510 . H5101 . 107.1 no
C510 . C511 . H5112 . 109.1 no
C510 . C511 . H5111 . 108.8 no
H5112 . C511 . H5111 . 110.5 no
C510 . C511 . H5113 . 109.9 no
H5112 . C511 . H5113 . 109.6 no
H5111 . C511 . H5113 . 109.0 no
C510 . C512 . H5121 . 109.1 no
C510 . C512 . H5123 . 108.9 no
H5121 . C512 . H5123 . 110.0 no
C510 . C512 . H5122 . 107.9 no
H5121 . C512 . H5122 . 110.5 no
H5123 . C512 . H5122 . 110.4 no
C401 . C400 . C402 . 110.98(7) yes
C401 . C400 . C41 . 110.85(7) yes
C402 . C400 . C41 . 110.92(7) yes
C401 . C400 . H4001 . 108.8 no
C402 . C400 . H4001 . 106.2 no
C41 . C400 . H4001 . 109.0 no
C400 . C401 . H4012 . 109.5 no
C400 . C401 . H4011 . 109.6 no
H4012 . C401 . H4011 . 109.8 no
C400 . C401 . H4013 . 109.3 no
H4012 . C401 . H4013 . 109.1 no
H4011 . C401 . H4013 . 109.4 no
C400 . C402 . H4022 . 110.7 no
C400 . C402 . H4021 . 108.9 no
H4022 . C402 . H4021 . 110.0 no
C400 . C402 . H4023 . 108.9 no
H4022 . C402 . H4023 . 109.5 no
H4021 . C402 . H4023 . 108.8 no
C411 . C410 . C412 . 110.97(7) yes
C411 . C410 . C41 . 110.94(7) yes
C412 . C410 . C41 . 110.89(7) yes
C411 . C410 . H4101 . 108.5 no
C412 . C410 . H4101 . 107.3 no
C41 . C410 . H4101 . 108.1 no
C410 . C411 . H4111 . 108.8 no
C410 . C411 . H4112 . 110.5 no
H4111 . C411 . H4112 . 110.3 no
C410 . C411 . H4113 . 108.4 no
H4111 . C411 . H4113 . 109.4 no
H4112 . C411 . H4113 . 109.4 no
C410 . C412 . H4121 . 109.8 no
C410 . C412 . H4122 . 108.2 no
H4121 . C412 . H4122 . 109.2 no
C410 . C412 . H4123 . 109.4 no
H4121 . C412 . H4123 . 110.2 no
H4122 . C412 . H4123 . 110.0 no
C301 . C300 . C302 . 111.50(7) yes
C301 . C300 . C53 . 111.92(7) yes
C302 . C300 . C53 . 111.87(7) yes
C301 . C300 . H3001 . 106.6 no
C302 . C300 . H3001 . 106.6 no
C53 . C300 . H3001 . 108.0 no
C300 . C301 . H3011 . 109.2 no
C300 . C301 . H3013 . 109.8 no
H3011 . C301 . H3013 . 109.5 no
C300 . C301 . H3012 . 109.6 no
H3011 . C301 . H3012 . 109.6 no
H3013 . C301 . H3012 . 109.2 no
C300 . C302 . H3021 . 108.8 no
C300 . C302 . H3023 . 109.5 no
H3021 . C302 . H3023 . 110.1 no
C300 . C302 . H3022 . 108.8 no
H3021 . C302 . H3022 . 109.8 no
H3023 . C302 . H3022 . 109.9 no
C311 . C310 . C312 . 111.50(7) yes
C311 . C310 . C53 . 111.89(7) yes
C312 . C310 . C53 . 111.92(7) yes
C311 . C310 . H3101 . 107.5 no
C312 . C310 . H3101 . 106.1 no
C53 . C310 . H3101 . 107.7 no
C310 . C311 . H3111 . 109.5 no
C310 . C311 . H3113 . 109.5 no
H3111 . C311 . H3113 . 109.3 no
C310 . C311 . H3112 . 109.1 no
H3111 . C311 . H3112 . 109.6 no
H3113 . C311 . H3112 . 109.8 no
C310 . C312 . H3121 . 109.8 no
C310 . C312 . H3123 . 110.2 no
H3121 . C312 . H3123 . 109.7 no
C310 . C312 . H3122 . 109.6 no
H3121 . C312 . H3122 . 109.3 no
H3123 . C312 . H3122 . 108.2 no
B2 . Hg1 . B31 . 179.04(11) yes
Hg1 . B2 . N3 . 130.83(19) yes
Hg1 . B2 . N18 . 125.78(18) yes
N3 . B2 . N18 . 103.4(2) yes
B2 . N3 . C4 . 129.2(2) yes
B2 . N3 . C16 . 109.3(2) yes
C4 . N3 . C16 . 121.4(2) yes
N3 . C4 . C5 . 119.1(2) yes
N3 . C4 . C9 . 119.1(2) yes
C5 . C4 . C9 . 121.8(3) yes
C4 . C5 . C6 . 117.7(3) yes
C4 . C5 . C13 . 121.7(2) yes
C6 . C5 . C13 . 120.6(3) yes
C5 . C6 . C7 . 120.8(3) yes
C5 . C6 . H61 . 119.0 no
C7 . C6 . H61 . 120.1 no
C6 . C7 . C8 . 120.4(3) yes
C6 . C7 . H71 . 120.0 no
C8 . C7 . H71 . 119.6 no
C7 . C8 . C9 . 121.3(3) yes
C7 . C8 . H81 . 119.6 no
C9 . C8 . H81 . 119.2 no
C4 . C9 . C8 . 117.9(3) yes
C4 . C9 . C10 . 121.4(3) yes
C8 . C9 . C10 . 120.7(3) yes
C9 . C10 . C11 . 111.8(3) yes
C9 . C10 . C12 . 110.8(3) yes
C11 . C10 . C12 . 111.3(4) yes
C9 . C10 . H101 . 107.6 no
C11 . C10 . H101 . 107.9 no
C12 . C10 . H101 . 107.3 no
C10 . C11 . H112 . 109.5 no
C10 . C11 . H111 . 109.7 no
H112 . C11 . H111 . 109.9 no
C10 . C11 . H113 . 108.9 no
H112 . C11 . H113 . 109.3 no
H111 . C11 . H113 . 109.6 no
C10 . C12 . H122 . 109.6 no
C10 . C12 . H121 . 108.8 no
H122 . C12 . H121 . 110.7 no
C10 . C12 . H123 . 108.8 no
H122 . C12 . H123 . 109.3 no
H121 . C12 . H123 . 109.7 no
C5 . C13 . C14 . 113.2(3) yes
C5 . C13 . C15 . 111.2(3) yes
C14 . C13 . C15 . 109.1(3) yes
C5 . C13 . H131 . 108.9 no
C14 . C13 . H131 . 107.1 no
C15 . C13 . H131 . 107.1 no
C13 . C14 . H141 . 109.7 no
C13 . C14 . H142 . 110.5 no
H141 . C14 . H142 . 109.3 no
C13 . C14 . H143 . 109.8 no
H141 . C14 . H143 . 109.0 no
H142 . C14 . H143 . 108.6 no
C13 . C15 . H151 . 110.8 no
C13 . C15 . H152 . 109.4 no
H151 . C15 . H152 . 108.0 no
C13 . C15 . H153 . 110.2 no
H151 . C15 . H153 . 109.2 no
H152 . C15 . H153 . 109.2 no
N3 . C16 . C17 . 109.1(2) yes
N3 . C16 . H161 . 124.0 no
C17 . C16 . H161 . 127.0 no
C16 . C17 . N18 . 108.8(2) yes
C16 . C17 . H171 . 126.7 no
N18 . C17 . H171 . 124.6 no
C17 . N18 . B2 . 109.5(2) yes
C17 . N18 . C19 . 120.7(2) yes
B2 . N18 . C19 . 128.8(2) yes
N18 . C19 . C20 . 119.3(2) yes
N18 . C19 . C24 . 118.1(2) yes
C20 . C19 . C24 . 122.5(2) yes
C19 . C20 . C21 . 117.4(3) yes
C19 . C20 . C28 . 121.2(2) yes
C21 . C20 . C28 . 121.4(3) yes
C20 . C21 . C22 . 121.0(3) yes
C20 . C21 . H211 . 119.7 no
C22 . C21 . H211 . 119.3 no
C21 . C22 . C23 . 120.7(3) yes
C21 . C22 . H221 . 120.0 no
C23 . C22 . H221 . 119.4 no
C22 . C23 . C24 . 120.5(3) yes
C22 . C23 . H231 . 119.5 no
C24 . C23 . H231 . 120.0 no
C23 . C24 . C19 . 117.8(3) yes
C23 . C24 . C25 . 120.0(3) yes
C19 . C24 . C25 . 122.2(3) yes
C24 . C25 . C26 . 110.7(3) yes
C24 . C25 . C27 . 111.3(3) yes
C26 . C25 . C27 . 111.7(3) yes
C24 . C25 . H251 . 107.8 no
C26 . C25 . H251 . 107.0 no
C27 . C25 . H251 . 108.1 no
C25 . C26 . H262 . 109.2 no
C25 . C26 . H261 . 109.0 no
H262 . C26 . H261 . 108.9 no
C25 . C26 . H263 . 111.1 no
H262 . C26 . H263 . 109.7 no
H261 . C26 . H263 . 108.9 no
C25 . C27 . H272 . 111.1 no
C25 . C27 . H271 . 110.4 no
H272 . C27 . H271 . 108.3 no
C25 . C27 . H273 . 109.5 no
H272 . C27 . H273 . 109.0 no
H271 . C27 . H273 . 108.6 no
C20 . C28 . C29 . 110.2(3) yes
C20 . C28 . C30 . 112.6(3) yes
C29 . C28 . C30 . 111.0(3) yes
C20 . C28 . H281 . 107.3 no
C29 . C28 . H281 . 109.1 no
C30 . C28 . H281 . 106.4 no
C28 . C29 . H291 . 110.7 no
C28 . C29 . H292 . 110.7 no
H291 . C29 . H292 . 108.4 no
C28 . C29 . H293 . 109.9 no
H291 . C29 . H293 . 109.1 no
H292 . C29 . H293 . 107.9 no
C28 . C30 . H301 . 109.3 no
C28 . C30 . H302 . 109.5 no
H301 . C30 . H302 . 108.7 no
C28 . C30 . H303 . 111.2 no
H301 . C30 . H303 . 109.5 no
H302 . C30 . H303 . 108.6 no
Hg1 . B31 . N32 . 128.1(2) yes
Hg1 . B31 . N35 . 128.2(2) yes
N32 . B31 . N35 . 103.7(2) yes
B31 . N32 . C33 . 109.4(3) yes
B31 . N32 . C48 . 129.2(2) yes
C33 . N32 . C48 . 121.4(2) yes
N32 . C33 . C34 . 108.7(3) yes
N32 . C33 . H331 . 124.4 no
C34 . C33 . H331 . 127.0 no
C33 . C34 . N35 . 109.0(3) yes
C33 . C34 . H341 . 125.9 no
N35 . C34 . H341 . 125.1 no
C34 . N35 . B31 . 109.3(3) yes
C34 . N35 . C36 . 123.1(3) yes
B31 . N35 . C36 . 127.6(3) yes
N35 . C36 . C37 . 119.0(3) yes
N35 . C36 . C41 . 119.2(3) yes
C37 . C36 . C41 . 121.7(3) yes
C600 . C37 . C36 . 122.9(3) yes
C600 . C37 . C38 . 119.1(3) yes
C36 . C37 . C38 . 117.9(3) yes
C610 . C37 . C36 . 120.1(3) yes
C610 . C37 . C38 . 122.0(3) yes
C36 . C37 . C38 . 117.9(3) yes
C37 . C38 . C39 . 121.1(3) yes
C37 . C38 . H381 . 119.1 no
C39 . C38 . H381 . 119.8 no
C38 . C39 . C40 . 120.5(3) yes
C38 . C39 . H391 . 119.8 no
C40 . C39 . H391 . 119.7 no
C39 . C40 . C41 . 120.9(3) yes
C39 . C40 . H401 . 119.8 no
C41 . C40 . H401 . 119.3 no
C400 . C41 . C36 . 116.8(3) yes
C400 . C41 . C40 . 125.2(3) yes
C36 . C41 . C40 . 117.9(3) yes
C410 . C41 . C36 . 124.4(3) yes
C410 . C41 . C40 . 117.0(3) yes
C36 . C41 . C40 . 117.9(3) yes
N32 . C48 . C49 . 119.4(3) yes
N32 . C48 . C53 . 119.2(3) yes
C49 . C48 . C53 . 121.4(3) yes
C500 . C49 . C48 . 119.6(3) yes
C500 . C49 . C50 . 122.4(3) yes
C48 . C49 . C50 . 118.1(3) yes
C510 . C49 . C48 . 124.3(4) yes
C510 . C49 . C50 . 117.5(4) yes
C48 . C49 . C50 . 118.1(3) yes
C49 . C50 . C51 . 121.0(4) yes
C49 . C50 . H501 . 120.0 no
C51 . C50 . H501 . 119.0 no
C50 . C51 . C52 . 120.2(4) yes
C50 . C51 . H511 . 120.1 no
C52 . C51 . H511 . 119.7 no
C51 . C52 . C53 . 121.5(3) yes
C51 . C52 . H521 . 119.4 no
C53 . C52 . H521 . 119.1 no
C300 . C53 . C48 . 120.5(3) yes
C300 . C53 . C52 . 121.8(3) yes
C48 . C53 . C52 . 117.7(3) yes
C310 . C53 . C48 . 121.1(3) yes
C310 . C53 . C52 . 121.0(3) yes
C48 . C53 . C52 . 117.7(3) yes
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
C400 . H4001 . C34 . 136.03(14) 0.972 2.503 3.272(8) yes
C401 . H4101 . N35 . 137.5(6) 1.160 2.545 3.489(8) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 11/07/13 at 11:59:26
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
EQUIV PART(1001,OCC) PART(1002,OCC) 
WEIGHT -1 PART(1002,OCC) 
EQUIV PART(2001,OCC) PART(2002,OCC) 
WEIGHT -1 PART(2002,OCC) 
EQUIV PART(3001,OCC) PART(3002,OCC) 
WEIGHT -1 PART(3002,OCC) 
EQUIV PART(4001,OCC) PART(4002,OCC) 
WEIGHT -1 PART(4002,OCC) 
RIDE C   ( 600,X'S) H   (6001,X'S) 
RIDE C   ( 601,X'S) H   (6012,X'S) H   (6011,X'S) H   (6013,X'S) 
RIDE C   ( 602,X'S) H   (6022,X'S) H   (6021,X'S) H   (6023,X'S) 
RIDE C   ( 610,X'S) H   (6101,X'S) 
RIDE C   ( 611,X'S) H   (6111,X'S) H   (6112,X'S) H   (6113,X'S) 
RIDE C   ( 612,X'S) H   (6121,X'S) H   (6122,X'S) H   (6123,X'S) 
RIDE C   ( 500,X'S) H   (5001,X'S) 
RIDE C   ( 501,X'S) H   (5011,X'S) H   (5013,X'S) H   (5012,X'S) 
RIDE C   ( 502,X'S) H   (5021,X'S) H   (5023,X'S) H   (5022,X'S) 
RIDE C   ( 510,X'S) H   (5101,X'S) 
RIDE C   ( 511,X'S) H   (5112,X'S) H   (5111,X'S) H   (5113,X'S) 
RIDE C   ( 512,X'S) H   (5121,X'S) H   (5123,X'S) H   (5122,X'S) 
RIDE C   ( 400,X'S) H   (4001,X'S) 
RIDE C   ( 401,X'S) H   (4012,X'S) H   (4011,X'S) H   (4013,X'S) 
RIDE C   ( 402,X'S) H   (4022,X'S) H   (4021,X'S) H   (4023,X'S) 
RIDE C   ( 410,X'S) H   (4101,X'S) 
RIDE C   ( 411,X'S) H   (4111,X'S) H   (4112,X'S) H   (4113,X'S) 
RIDE C   ( 412,X'S) H   (4121,X'S) H   (4122,X'S) H   (4123,X'S) 
RIDE C   ( 300,X'S) H   (3001,X'S) 
RIDE C   ( 301,X'S) H   (3011,X'S) H   (3013,X'S) H   (3012,X'S) 
RIDE C   ( 302,X'S) H   (3021,X'S) H   (3023,X'S) H   (3022,X'S) 
RIDE C   ( 310,X'S) H   (3101,X'S) 
RIDE C   ( 311,X'S) H   (3111,X'S) H   (3113,X'S) H   (3112,X'S) 
RIDE C   ( 312,X'S) H   (3121,X'S) H   (3123,X'S) H   (3122,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 112,X'S) H   ( 111,X'S) H   ( 113,X'S) 
RIDE C   (  12,X'S) H   ( 122,X'S) H   ( 121,X'S) H   ( 123,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) H   ( 142,X'S) H   ( 143,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) H   ( 152,X'S) H   ( 153,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) 
RIDE C   (  26,X'S) H   ( 262,X'S) H   ( 261,X'S) H   ( 263,X'S) 
RIDE C   (  27,X'S) H   ( 272,X'S) H   ( 271,X'S) H   ( 273,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) H   ( 292,X'S) H   ( 293,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) H   ( 302,X'S) H   ( 303,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 11/07/13 at 11:59:26
#
#LIST     16                                                                    
SAME C(53) C(300) C(301) C(302) AND 
CONT C(53) C(300) C(302) C(301) AND 
CONT C(53) C(310) C(311) C(312) AND 
CONT C(53) C(310) C(312) C(311) 
SIMU 0.01 C(53) C(300) C(301) C(302) AND 
CONT C(53) C(300) C(302) C(301) AND 
CONT C(53) C(310) C(311) C(312) AND 
CONT C(53) C(310) C(312) C(311) 
DELU 0.01 C(53) C(300) C(301) C(302) AND 
CONT C(53) C(300) C(302) C(301) AND 
CONT C(53) C(310) C(311) C(312) AND 
CONT C(53) C(310) C(312) C(311) 
SAME C(41) C(400) C(401) C(402) AND 
CONT C(41) C(400) C(402) C(401) AND 
CONT C(41) C(410) C(411) C(412) AND 
CONT C(41) C(410) C(412) C(411) 
SIMU 0.01 C(41) C(400) C(401) C(402) AND 
CONT C(41) C(400) C(402) C(401) AND 
CONT C(41) C(410) C(411) C(412) AND 
CONT C(41) C(410) C(412) C(411) 
DELU 0.01 C(41) C(400) C(401) C(402) AND 
CONT C(41) C(400) C(402) C(401) AND 
CONT C(41) C(410) C(411) C(412) AND 
CONT C(41) C(410) C(412) C(411) 
SAME C(49) C(500) C(501) C(502) AND 
CONT C(49) C(500) C(502) C(501) AND 
CONT C(49) C(510) C(511) C(512) AND 
CONT C(49) C(510) C(512) C(511) 
SIMU 0.01 C(49) C(500) C(501) C(502) AND 
CONT C(49) C(500) C(502) C(501) AND 
CONT C(49) C(510) C(511) C(512) AND 
CONT C(49) C(510) C(512) C(511) 
DELU 0.01 C(49) C(500) C(501) C(502) AND 
CONT C(49) C(500) C(502) C(501) AND 
CONT C(49) C(510) C(511) C(512) AND 
CONT C(49) C(510) C(512) C(511) 
SAME C(37) C(600) C(601) C(602) AND 
CONT C(37) C(600) C(602) C(601) AND 
CONT C(37) C(610) C(611) C(612) AND 
CONT C(37) C(610) C(612) C(611) 
SIMU 0.01 C(37) C(600) C(601) C(602) AND 
CONT C(37) C(600) C(602) C(601) AND 
CONT C(37) C(610) C(611) C(612) AND 
CONT C(37) C(610) C(612) C(611) 
DELU 0.01 C(37) C(600) C(601) C(602) AND 
CONT C(37) C(600) C(602) C(601) AND 
CONT C(37) C(610) C(611) C(612) AND 
CONT C(37) C(610) C(612) C(611) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
_database_code_depnum_ccdc_archive 'CCDC 950737'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
 
The H atoms were all located in a difference map, but those 
attached to carbon atoms were repositioned geometrically. 
The H atoms were initially refined with soft restraints on the 
bond lengths and angles to regularise their geometry 
(C---H in the range 0.93--0.98, 
N---H in the range 0.86--0.89 
N---H to 0.86 
O---H = 0.82 
Å) 
and 
Uiso(H) (in the range 1.2-1.5 times Ueq of the parent atom), 
after which the positions were refined with riding constraints 
(Cooper et al, 2010). 
 
Cooper, R. I., Thompson, A. L. & Watkin, D. J. (2010). J. Appl. Cryst. 
43, 1100-1107. 

Disordered iPr groups were modelled in a split atom model with restraints 
to the C-C bond lengths and Uijs.
;

_cell_length_a                   15.42985(13)
_cell_length_b                   12.96843(11)
_cell_length_c                   25.1614(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.7909(7)
_cell_angle_gamma                90
_cell_volume                     5028.85(7)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_symmetry_space_group_name_Hall  ?
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'
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'
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'
Cd 0.1185 4.6533 19.2214 0.5946 17.6444 6.9089 4.4610 24.7008 1.6029 87.4825
5.0694 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4



_chemical_formula_sum            'C52 H72 B2 Cd1 N4'
_chemical_formula_moiety         'C52 H72 B2 Cd1 N4'
_chemical_compound_source        ?
_chemical_formula_weight         887.19


_cell_measurement_reflns_used    27616
_cell_measurement_theta_min      3
_cell_measurement_theta_max      77
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1880
_exptl_absorpt_coefficient_mu    3.738

# Sheldrick geometric approximatio 0.47 0.47 
# No experimental values of Tmin/max available 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_T_max  0.47
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       ω/2θ

_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_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            56490
_reflns_number_total             10534
_diffrn_reflns_av_R_equivalents  0.029

_diffrn_reflns_theta_min         2.867
_diffrn_reflns_theta_max         76.721
_diffrn_measured_fraction_theta_max 0.993

_diffrn_reflns_theta_full        75.186
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       31
_reflns_limit_h_min              -19
_reflns_limit_h_max              19
_reflns_limit_k_min              0
_reflns_limit_k_max              16
_reflns_limit_l_min              0
_reflns_limit_l_max              31

_oxford_diffrn_Wilson_B_factor   1.97
_oxford_diffrn_Wilson_scale      0.23

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.44
_refine_diff_density_max         0.78



# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_refine_ls_number_reflns         9407
_refine_ls_number_restraints     42
_refine_ls_number_parameters     550
_oxford_refine_ls_R_factor_ref   0.0272
_refine_ls_wR_factor_ref         0.0101
_refine_ls_goodness_of_fit_ref   1.0447
_refine_ls_shift/su_max          0.0032286
_refine_ls_shift/su_mean         0.0000718


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        10495
_refine_ls_R_factor_all          0.0312
_refine_ls_wR_factor_all         0.0105

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                9675
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_gt          0.0102

_chemical_absolute_configuration .


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    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: 
 -3.97 -22.4 -10.5 -8.56 -5.24 
;

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



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
Cd1 Cd 0.753265(6) 0.220238(7) 0.629191(4) 0.0232 1.0000 Uani . . . . . .
B1 B 0.64650(10) 0.25325(12) 0.68179(6) 0.0250 1.0000 Uani . . . . . .
B2 B 0.85695(10) 0.19096(11) 0.57371(6) 0.0226 1.0000 Uani . . . . . .
N1 N 0.61337(8) 0.18508(9) 0.72073(5) 0.0269 1.0000 Uani . . . . . .
N2 N 0.59087(7) 0.34202(9) 0.68480(5) 0.0261 1.0000 Uani . . . . . .
N3 N 0.87793(7) 0.10193(9) 0.54313(5) 0.0240 1.0000 Uani . . . . . .
N4 N 0.91904(7) 0.26640(8) 0.55775(5) 0.0234 1.0000 Uani . . . . . .
C1 C 0.54345(9) 0.23080(12) 0.74484(6) 0.0317 1.0000 Uani . . . . . .
C2 C 0.52970(9) 0.32462(11) 0.72307(6) 0.0311 1.0000 Uani . . . . . .
C3 C 0.64666(9) 0.08627(11) 0.73690(6) 0.0264 1.0000 Uani . . . . . .
C4 C 0.62991(9) 0.00001(11) 0.70423(6) 0.0283 1.0000 Uani . . . . . .
C5 C 0.66385(10) -0.09460(11) 0.72124(6) 0.0323 1.0000 Uani . . . . . .
C6 C 0.71241(10) -0.10303(12) 0.76876(7) 0.0360 1.0000 Uani . . . . . .
C7 C 0.72943(10) -0.01732(12) 0.79995(6) 0.0357 1.0000 Uani . . . . . .
C8 C 0.69781(10) 0.07954(11) 0.78457(6) 0.0305 1.0000 Uani . . . . . .
C9 C 0.57492(10) 0.00950(12) 0.65254(6) 0.0351 1.0000 Uani D U . . . .
C10 C 0.47988(13) 0.0135(2) 0.66233(9) 0.0768 1.0000 Uani D U . . . .
C11 C 0.59562(18) -0.0701(2) 0.61156(9) 0.0799 1.0000 Uani D U . . . .
C12 C 0.72037(12) 0.17511(12) 0.81750(7) 0.0402 1.0000 Uani D U . . . .
C15 C 0.58781(9) 0.43424(10) 0.65360(6) 0.0271 1.0000 Uani . . . . . .
C16 C 0.64005(10) 0.51810(11) 0.66897(6) 0.0316 1.0000 Uani . . . . . .
C17 C 0.63480(12) 0.60711(12) 0.63762(7) 0.0396 1.0000 Uani . . . . . .
C18 C 0.57859(12) 0.61226(12) 0.59306(7) 0.0429 1.0000 Uani . . . . . .
C19 C 0.52642(12) 0.52899(12) 0.57901(7) 0.0396 1.0000 Uani . . . . . .
C20 C 0.52999(10) 0.43796(11) 0.60848(6) 0.0316 1.0000 Uani . . . . . .
C21 C 0.70208(11) 0.51246(12) 0.71780(7) 0.0382 1.0000 Uani . . . . . .
C22 C 0.79287(13) 0.48372(18) 0.70248(9) 0.0631 1.0000 Uani . . . . . .
C23 C 0.70529(14) 0.61292(15) 0.75001(8) 0.0530 1.0000 Uani . . . . . .
C24 C 0.47537(11) 0.34489(12) 0.59212(7) 0.0367 1.0000 Uani . . . . . .
C25 C 0.52012(13) 0.28120(14) 0.55039(8) 0.0483 1.0000 Uani . . . . . .
C26 C 0.38328(12) 0.37429(15) 0.57170(9) 0.0532 1.0000 Uani . . . . . .
C27 C 0.94689(9) 0.12512(11) 0.51106(6) 0.0286 1.0000 Uani . . . . . .
C28 C 0.97171(9) 0.22341(11) 0.51999(6) 0.0276 1.0000 Uani . . . . . .
C29 C 0.84240(9) -0.00034(10) 0.54392(6) 0.0280 1.0000 Uani . . . . . .
C30 C 0.78090(10) -0.02919(12) 0.50405(7) 0.0350 1.0000 Uani . . . . . .
C31 C 0.74811(12) -0.12978(13) 0.50548(8) 0.0461 1.0000 Uani . . . . . .
C32 C 0.77468(12) -0.19771(13) 0.54499(8) 0.0486 1.0000 Uani . . . . . .
C33 C 0.83491(12) -0.16735(13) 0.58423(8) 0.0440 1.0000 Uani . . . . . .
C34 C 0.87050(10) -0.06839(11) 0.58458(7) 0.0329 1.0000 Uani . . . . . .
C35 C 0.74737(11) 0.04618(13) 0.46174(7) 0.0425 1.0000 Uani . . . . . .
C36 C 0.65389(15) 0.07649(19) 0.47169(9) 0.0661 1.0000 Uani . . . . . .
C37 C 0.75530(14) 0.00499(17) 0.40541(8) 0.0568 1.0000 Uani . . . . . .
C38 C 0.93685(11) -0.03653(13) 0.62832(7) 0.0383 1.0000 Uani . . . . . .
C39 C 1.00617(13) -0.11877(15) 0.64050(8) 0.0511 1.0000 Uani . . . . . .
C40 C 0.89205(14) -0.00874(15) 0.67932(8) 0.0512 1.0000 Uani . . . . . .
C41 C 0.93777(9) 0.36547(10) 0.58085(6) 0.0250 1.0000 Uani . . . . . .
C42 C 0.99210(9) 0.37007(11) 0.62732(6) 0.0299 1.0000 Uani . . . . . .
C43 C 1.01232(11) 0.46726(12) 0.64841(7) 0.0369 1.0000 Uani . . . . . .
C44 C 0.97974(11) 0.55573(12) 0.62459(7) 0.0405 1.0000 Uani . . . . . .
C45 C 0.92524(10) 0.54982(11) 0.57928(7) 0.0359 1.0000 Uani . . . . . .
C46 C 0.90290(9) 0.45472(11) 0.55654(6) 0.0280 1.0000 Uani . . . . . .
C47 C 1.03030(11) 0.27298(12) 0.65274(7) 0.0383 1.0000 Uani . . . . . .
C48 C 1.03220(17) 0.27543(19) 0.71340(8) 0.0652 1.0000 Uani . . . . . .
C49 C 1.12187(13) 0.25362(15) 0.63356(9) 0.0548 1.0000 Uani . . . . . .
C50 C 0.84005(10) 0.44736(11) 0.50819(6) 0.0306 1.0000 Uani . . . . . .
C51 C 0.74697(10) 0.43826(15) 0.52596(7) 0.0447 1.0000 Uani . . . . . .
C52 C 0.84762(11) 0.53755(14) 0.46957(7) 0.0392 1.0000 Uani . . . . . .
C140 C 0.6735(3) 0.1688(4) 0.87105(17) 0.0524 0.5000 Uani D U . 1 1 .
C141 C 0.7283(5) 0.1589(4) 0.87667(18) 0.0739 0.5000 Uani D U . 1 2 .
C130 C 0.8153(3) 0.1878(4) 0.8293(2) 0.0590 0.5000 Uani D U . 1 1 .
C131 C 0.8112(3) 0.2143(4) 0.7985(2) 0.0611 0.5000 Uani D U . 1 2 .
H11 H 0.5105 0.1998 0.7717 0.0382 1.0000 Uiso R . . . . .
H21 H 0.4853 0.3729 0.7308 0.0374 1.0000 Uiso R . . . . .
H51 H 0.6532 -0.1542 0.7001 0.0392 1.0000 Uiso R . . . . .
H61 H 0.7350 -0.1690 0.7803 0.0432 1.0000 Uiso R . . . . .
H71 H 0.7641 -0.0234 0.8327 0.0434 1.0000 Uiso R . . . . .
H91 H 0.5900 0.0762 0.6358 0.0467 1.0000 Uiso R . . . . .
H111 H 0.5657 -0.0502 0.5779 0.1129 1.0000 Uiso R . . . . .
H112 H 0.5759 -0.1376 0.6234 0.1144 1.0000 Uiso R . . . . .
H113 H 0.6576 -0.0669 0.6057 0.1130 1.0000 Uiso R . . . . .
H171 H 0.6712 0.6653 0.6467 0.0481 1.0000 Uiso R . . . . .
H181 H 0.5782 0.6726 0.5719 0.0515 1.0000 Uiso R . . . . .
H191 H 0.4864 0.5343 0.5488 0.0484 1.0000 Uiso R . . . . .
H211 H 0.6808 0.4590 0.7414 0.0468 1.0000 Uiso R . . . . .
H221 H 0.8292 0.4784 0.7347 0.0965 1.0000 Uiso R . . . . .
H222 H 0.8145 0.5415 0.6817 0.0968 1.0000 Uiso R . . . . .
H223 H 0.7923 0.4189 0.6830 0.0973 1.0000 Uiso R . . . . .
H231 H 0.7383 0.5996 0.7837 0.0820 1.0000 Uiso R . . . . .
H232 H 0.7343 0.6656 0.7278 0.0822 1.0000 Uiso R . . . . .
H233 H 0.6456 0.6312 0.7570 0.0822 1.0000 Uiso R . . . . .
H241 H 0.4687 0.3000 0.6242 0.0456 1.0000 Uiso R . . . . .
H251 H 0.4855 0.2198 0.5421 0.0739 1.0000 Uiso R . . . . .
H252 H 0.5779 0.2594 0.5642 0.0739 1.0000 Uiso R . . . . .
H253 H 0.5264 0.3218 0.5178 0.0737 1.0000 Uiso R . . . . .
H261 H 0.3478 0.3129 0.5679 0.0829 1.0000 Uiso R . . . . .
H262 H 0.3572 0.4191 0.5975 0.0829 1.0000 Uiso R . . . . .
H263 H 0.3857 0.4095 0.5372 0.0835 1.0000 Uiso R . . . . .
H271 H 0.9705 0.0764 0.4868 0.0346 1.0000 Uiso R . . . . .
H281 H 1.0175 0.2600 0.5040 0.0340 1.0000 Uiso R . . . . .
H311 H 0.7069 -0.1520 0.4787 0.0567 1.0000 Uiso R . . . . .
H321 H 0.7501 -0.2659 0.5456 0.0586 1.0000 Uiso R . . . . .
H331 H 0.8517 -0.2150 0.6122 0.0526 1.0000 Uiso R . . . . .
H351 H 0.7840 0.1089 0.4641 0.0530 1.0000 Uiso R . . . . .
H361 H 0.6333 0.1253 0.4442 0.0996 1.0000 Uiso R . . . . .
H362 H 0.6509 0.1077 0.5074 0.0998 1.0000 Uiso R . . . . .
H363 H 0.6178 0.0143 0.4704 0.1002 1.0000 Uiso R . . . . .
H371 H 0.7353 0.0553 0.3796 0.0869 1.0000 Uiso R . . . . .
H372 H 0.8158 -0.0103 0.3993 0.0868 1.0000 Uiso R . . . . .
H373 H 0.7211 -0.0571 0.4012 0.0866 1.0000 Uiso R . . . . .
H381 H 0.9670 0.0251 0.6162 0.0463 1.0000 Uiso R . . . . .
H391 H 1.0505 -0.0921 0.6658 0.0779 1.0000 Uiso R . . . . .
H392 H 0.9782 -0.1789 0.6560 0.0779 1.0000 Uiso R . . . . .
H393 H 1.0348 -0.1382 0.6080 0.0773 1.0000 Uiso R . . . . .
H401 H 0.9346 0.0129 0.7061 0.0769 1.0000 Uiso R . . . . .
H402 H 0.8620 -0.0702 0.6915 0.0768 1.0000 Uiso R . . . . .
H403 H 0.8517 0.0480 0.6720 0.0766 1.0000 Uiso R . . . . .
H431 H 1.0495 0.4718 0.6796 0.0455 1.0000 Uiso R . . . . .
H441 H 0.9945 0.6213 0.6398 0.0483 1.0000 Uiso R . . . . .
H451 H 0.9017 0.6125 0.5632 0.0431 1.0000 Uiso R . . . . .
H471 H 0.9940 0.2152 0.6406 0.0471 1.0000 Uiso R . . . . .
H481 H 1.0497 0.2086 0.7276 0.0998 1.0000 Uiso R . . . . .
H482 H 1.0719 0.3292 0.7260 0.1001 1.0000 Uiso R . . . . .
H483 H 0.9719 0.2895 0.7226 0.0993 1.0000 Uiso R . . . . .
H491 H 1.1464 0.1922 0.6504 0.0819 1.0000 Uiso R . . . . .
H492 H 1.1589 0.3123 0.6432 0.0824 1.0000 Uiso R . . . . .
H493 H 1.1192 0.2440 0.5948 0.0821 1.0000 Uiso R . . . . .
H501 H 0.8536 0.3833 0.4889 0.0371 1.0000 Uiso R . . . . .
H513 H 0.7066 0.4318 0.4959 0.0677 1.0000 Uiso R . . . . .
H512 H 0.7328 0.5003 0.5455 0.0686 1.0000 Uiso R . . . . .
H511 H 0.7417 0.3784 0.5491 0.0680 1.0000 Uiso R . . . . .
H521 H 0.8104 0.5257 0.4376 0.0591 1.0000 Uiso R . . . . .
H522 H 0.8306 0.6005 0.4864 0.0591 1.0000 Uiso R . . . . .
H523 H 0.9069 0.5441 0.4588 0.0582 1.0000 Uiso R . . . . .
H1401 H 0.6864 0.2283 0.8926 0.0750 0.5000 Uiso R . . 1 1 .
H1402 H 0.6894 0.1067 0.8906 0.0752 0.5000 Uiso R . . 1 1 .
H1403 H 0.6121 0.1676 0.8641 0.0747 0.5000 Uiso R . . 1 1 .
H1413 H 0.7407 0.2251 0.8932 0.0978 0.5000 Uiso R . . 1 2 .
H1412 H 0.7765 0.1123 0.8850 0.0979 0.5000 Uiso R . . 1 2 .
H1411 H 0.6731 0.1315 0.8878 0.0981 0.5000 Uiso R . . 1 2 .
H1301 H 0.8248 0.2494 0.8510 0.0849 0.5000 Uiso R . . 1 1 .
H1302 H 0.8371 0.1284 0.8497 0.0849 0.5000 Uiso R . . 1 1 .
H1303 H 0.8448 0.1947 0.7958 0.0852 0.5000 Uiso R . . 1 1 .
H1311 H 0.8287 0.2763 0.8177 0.0828 0.5000 Uiso R . . 1 2 .
H1312 H 0.8554 0.1616 0.8055 0.0832 0.5000 Uiso R . . 1 2 .
H1313 H 0.8103 0.2298 0.7610 0.0827 0.5000 Uiso R . . 1 2 .
H121 H 0.6766 0.2304 0.8091 0.0498 0.5000 Uiso . . . 1 2 .
H122 H 0.6976 0.2376 0.7981 0.0497 0.5000 Uiso . . . 1 1 .
H101 H 0.4476 0.0194 0.6294 0.0921 1.0000 Uiso R . . . . .
H102 H 0.4686 0.0716 0.6840 0.0921 1.0000 Uiso R . . . . .
H103 H 0.4634 -0.0477 0.6800 0.0921 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          2.0941(11)
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
Cd1 . B1 . 2.2048(16) yes
Cd1 . B2 . 2.2068(15) yes
B1 . N1 . 1.4323(19) yes
B1 . N2 . 1.4402(19) yes
B2 . N3 . 1.4334(18) yes
B2 . N4 . 1.4400(19) yes
N1 . C1 . 1.3954(19) yes
N1 . C3 . 1.4322(17) yes
N2 . C2 . 1.3991(18) yes
N2 . C15 . 1.4301(18) yes
N3 . C27 . 1.3992(18) yes
N3 . C29 . 1.4356(18) yes
N4 . C28 . 1.3961(18) yes
N4 . C41 . 1.4338(17) yes
C1 . C2 . 1.347(2) yes
C1 . H11 . 0.954 no
C2 . H21 . 0.955 no
C3 . C4 . 1.405(2) yes
C3 . C8 . 1.406(2) yes
C4 . C5 . 1.393(2) yes
C4 . C9 . 1.523(2) yes
C5 . C6 . 1.384(2) yes
C5 . H51 . 0.948 no
C6 . C7 . 1.378(2) yes
C6 . H61 . 0.963 no
C7 . C8 . 1.395(2) yes
C7 . H71 . 0.964 no
C8 . C12 . 1.522(2) yes
C9 . C10 . 1.500(3) yes
C9 . C11 . 1.504(3) yes
C9 . H91 . 0.994 no
C10 . H101 . 0.950 no
C10 . H102 . 0.950 no
C10 . H103 . 0.950 no
C11 . H111 . 0.979 no
C11 . H112 . 0.979 no
C11 . H113 . 0.975 no
C12 . C140 . 1.563(4) yes
C12 . C130 . 1.489(4) yes
C12 . H122 . 1.002 no
C12 . C141 . 1.503(5) yes
C12 . C131 . 1.586(5) yes
C12 . H121 . 1.000 no
C15 . C16 . 1.397(2) yes
C15 . C20 . 1.410(2) yes
C16 . C17 . 1.398(2) yes
C16 . C21 . 1.522(2) yes
C17 . C18 . 1.385(2) yes
C17 . H171 . 0.961 no
C18 . C19 . 1.383(2) yes
C18 . H181 . 0.947 no
C19 . C20 . 1.394(2) yes
C19 . H191 . 0.959 no
C20 . C24 . 1.517(2) yes
C21 . C22 . 1.517(3) yes
C21 . C23 . 1.534(2) yes
C21 . H211 . 0.980 no
C22 . H221 . 0.966 no
C22 . H222 . 0.981 no
C22 . H223 . 0.973 no
C23 . H231 . 0.984 no
C23 . H232 . 1.001 no
C23 . H233 . 0.975 no
C24 . C25 . 1.527(3) yes
C24 . C26 . 1.535(2) yes
C24 . H241 . 1.004 no
C25 . H251 . 0.976 no
C25 . H252 . 0.983 no
C25 . H253 . 0.983 no
C26 . H261 . 0.968 no
C26 . H262 . 0.974 no
C26 . H263 . 0.983 no
C27 . C28 . 1.347(2) yes
C27 . H271 . 0.961 no
C28 . H281 . 0.957 no
C29 . C30 . 1.398(2) yes
C29 . C34 . 1.404(2) yes
C30 . C31 . 1.400(2) yes
C30 . C35 . 1.518(2) yes
C31 . C32 . 1.376(3) yes
C31 . H311 . 0.950 no
C32 . C33 . 1.380(3) yes
C32 . H321 . 0.963 no
C33 . C34 . 1.396(2) yes
C33 . H331 . 0.963 no
C34 . C38 . 1.523(2) yes
C35 . C36 . 1.527(3) yes
C35 . C37 . 1.525(3) yes
C35 . H351 . 0.991 no
C36 . H361 . 0.979 no
C36 . H362 . 0.990 no
C36 . H363 . 0.980 no
C37 . H371 . 0.962 no
C37 . H372 . 0.975 no
C37 . H373 . 0.966 no
C38 . C39 . 1.531(2) yes
C38 . C40 . 1.530(3) yes
C38 . H381 . 0.981 no
C39 . H391 . 0.974 no
C39 . H392 . 0.982 no
C39 . H393 . 0.981 no
C40 . H401 . 0.960 no
C40 . H402 . 0.979 no
C40 . H403 . 0.976 no
C41 . C42 . 1.406(2) yes
C41 . C46 . 1.4040(19) yes
C42 . C43 . 1.397(2) yes
C42 . C47 . 1.518(2) yes
C43 . C44 . 1.378(2) yes
C43 . H431 . 0.950 no
C44 . C45 . 1.385(2) yes
C44 . H441 . 0.955 no
C45 . C46 . 1.396(2) yes
C45 . H451 . 0.971 no
C46 . C50 . 1.522(2) yes
C47 . C48 . 1.525(3) yes
C47 . C49 . 1.536(3) yes
C47 . H471 . 0.975 no
C48 . H481 . 0.971 no
C48 . H482 . 0.971 no
C48 . H483 . 0.987 no
C49 . H491 . 0.970 no
C49 . H492 . 0.974 no
C49 . H493 . 0.982 no
C50 . C51 . 1.530(2) yes
C50 . C52 . 1.529(2) yes
C50 . H501 . 0.990 no
C51 . H513 . 0.959 no
C51 . H512 . 0.973 no
C51 . H511 . 0.976 no
C52 . H521 . 0.977 no
C52 . H522 . 0.962 no
C52 . H523 . 0.969 no
C140 . H1401 . 0.959 no
C140 . H1402 . 0.969 no
C140 . H1403 . 0.954 no
C141 . H1413 . 0.969 no
C141 . H1412 . 0.973 no
C141 . H1411 . 0.977 no
C130 . H1301 . 0.976 no
C130 . H1302 . 0.976 no
C130 . H1303 . 0.982 no
C131 . H1311 . 0.968 no
C131 . H1312 . 0.974 no
C131 . H1313 . 0.964 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
B1 . Cd1 . B2 . 177.47(6) yes
Cd1 . B1 . N1 . 126.36(10) yes
Cd1 . B1 . N2 . 130.65(10) yes
N1 . B1 . N2 . 102.94(12) yes
Cd1 . B2 . N3 . 131.90(10) yes
Cd1 . B2 . N4 . 124.91(10) yes
N3 . B2 . N4 . 103.11(11) yes
B1 . N1 . C1 . 110.15(11) yes
B1 . N1 . C3 . 127.70(12) yes
C1 . N1 . C3 . 122.07(12) yes
B1 . N2 . C2 . 109.33(12) yes
B1 . N2 . C15 . 130.05(12) yes
C2 . N2 . C15 . 120.48(11) yes
B2 . N3 . C27 . 109.54(11) yes
B2 . N3 . C29 . 129.82(11) yes
C27 . N3 . C29 . 120.55(11) yes
B2 . N4 . C28 . 109.62(11) yes
B2 . N4 . C41 . 128.27(11) yes
C28 . N4 . C41 . 121.42(11) yes
N1 . C1 . C2 . 108.47(13) yes
N1 . C1 . H11 . 125.3 no
C2 . C1 . H11 . 126.2 no
N2 . C2 . C1 . 109.11(13) yes
N2 . C2 . H21 . 123.3 no
C1 . C2 . H21 . 127.6 no
N1 . C3 . C4 . 119.54(12) yes
N1 . C3 . C8 . 118.46(13) yes
C4 . C3 . C8 . 121.96(13) yes
C3 . C4 . C5 . 117.75(13) yes
C3 . C4 . C9 . 120.95(13) yes
C5 . C4 . C9 . 121.28(13) yes
C4 . C5 . C6 . 120.98(14) yes
C4 . C5 . H51 . 119.5 no
C6 . C5 . H51 . 119.5 no
C5 . C6 . C7 . 120.54(14) yes
C5 . C6 . H61 . 120.1 no
C7 . C6 . H61 . 119.3 no
C6 . C7 . C8 . 120.90(14) yes
C6 . C7 . H71 . 120.2 no
C8 . C7 . H71 . 118.9 no
C3 . C8 . C7 . 117.82(14) yes
C3 . C8 . C12 . 121.19(13) yes
C7 . C8 . C12 . 120.96(13) yes
C4 . C9 . C10 . 111.79(14) yes
C4 . C9 . C11 . 113.70(14) yes
C10 . C9 . C11 . 112.24(18) yes
C4 . C9 . H91 . 107.4 no
C10 . C9 . H91 . 106.9 no
C11 . C9 . H91 . 104.1 no
C9 . C10 . H101 . 109.6 no
C9 . C10 . H102 . 109.3 no
H101 . C10 . H102 . 109.5 no
C9 . C10 . H103 . 109.5 no
H101 . C10 . H103 . 109.5 no
H102 . C10 . H103 . 109.5 no
C9 . C11 . H111 . 107.7 no
C9 . C11 . H112 . 109.0 no
H111 . C11 . H112 . 111.0 no
C9 . C11 . H113 . 108.5 no
H111 . C11 . H113 . 106.4 no
H112 . C11 . H113 . 113.9 no
C8 . C12 . C140 . 108.9(2) yes
C8 . C12 . C130 . 113.3(2) yes
C140 . C12 . C130 . 109.1(3) yes
C8 . C12 . H122 . 109.1 no
C140 . C12 . H122 . 107.3 no
C130 . C12 . H122 . 109.0 no
C8 . C12 . C141 . 115.5(2) yes
C8 . C12 . C131 . 106.2(2) yes
C141 . C12 . C131 . 108.2(3) yes
C8 . C12 . H121 . 109.5 no
C141 . C12 . H121 . 109.4 no
C131 . C12 . H121 . 107.7 no
N2 . C15 . C16 . 119.72(13) yes
N2 . C15 . C20 . 118.25(12) yes
C16 . C15 . C20 . 122.02(13) yes
C15 . C16 . C17 . 118.01(14) yes
C15 . C16 . C21 . 121.18(13) yes
C17 . C16 . C21 . 120.80(14) yes
C16 . C17 . C18 . 120.88(15) yes
C16 . C17 . H171 . 119.8 no
C18 . C17 . H171 . 119.3 no
C17 . C18 . C19 . 120.21(15) yes
C17 . C18 . H181 . 118.8 no
C19 . C18 . H181 . 120.9 no
C18 . C19 . C20 . 121.20(15) yes
C18 . C19 . H191 . 119.4 no
C20 . C19 . H191 . 119.4 no
C15 . C20 . C19 . 117.67(14) yes
C15 . C20 . C24 . 120.83(13) yes
C19 . C20 . C24 . 121.48(14) yes
C16 . C21 . C22 . 111.03(15) yes
C16 . C21 . C23 . 112.86(14) yes
C22 . C21 . C23 . 109.65(15) yes
C16 . C21 . H211 . 107.9 no
C22 . C21 . H211 . 108.7 no
C23 . C21 . H211 . 106.5 no
C21 . C22 . H221 . 108.0 no
C21 . C22 . H222 . 106.8 no
H221 . C22 . H222 . 107.7 no
C21 . C22 . H223 . 110.7 no
H221 . C22 . H223 . 110.6 no
H222 . C22 . H223 . 112.8 no
C21 . C23 . H231 . 108.0 no
C21 . C23 . H232 . 106.8 no
H231 . C23 . H232 . 112.0 no
C21 . C23 . H233 . 107.1 no
H231 . C23 . H233 . 109.9 no
H232 . C23 . H233 . 112.7 no
C20 . C24 . C25 . 110.67(14) yes
C20 . C24 . C26 . 112.70(13) yes
C25 . C24 . C26 . 110.26(14) yes
C20 . C24 . H241 . 108.7 no
C25 . C24 . H241 . 107.8 no
C26 . C24 . H241 . 106.5 no
C24 . C25 . H251 . 109.1 no
C24 . C25 . H252 . 110.2 no
H251 . C25 . H252 . 108.5 no
C24 . C25 . H253 . 110.5 no
H251 . C25 . H253 . 109.6 no
H252 . C25 . H253 . 109.0 no
C24 . C26 . H261 . 109.8 no
C24 . C26 . H262 . 109.3 no
H261 . C26 . H262 . 107.8 no
C24 . C26 . H263 . 109.7 no
H261 . C26 . H263 . 109.9 no
H262 . C26 . H263 . 110.3 no
N3 . C27 . C28 . 108.98(12) yes
N3 . C27 . H271 . 123.1 no
C28 . C27 . H271 . 127.9 no
N4 . C28 . C27 . 108.74(12) yes
N4 . C28 . H281 . 123.7 no
C27 . C28 . H281 . 127.5 no
N3 . C29 . C30 . 118.92(13) yes
N3 . C29 . C34 . 119.10(13) yes
C30 . C29 . C34 . 121.98(14) yes
C29 . C30 . C31 . 117.67(15) yes
C29 . C30 . C35 . 121.82(13) yes
C31 . C30 . C35 . 120.46(15) yes
C30 . C31 . C32 . 121.31(17) yes
C30 . C31 . H311 . 119.6 no
C32 . C31 . H311 . 119.0 no
C31 . C32 . C33 . 120.06(15) yes
C31 . C32 . H321 . 119.7 no
C33 . C32 . H321 . 120.2 no
C32 . C33 . C34 . 121.19(17) yes
C32 . C33 . H331 . 119.2 no
C34 . C33 . H331 . 119.6 no
C29 . C34 . C33 . 117.77(15) yes
C29 . C34 . C38 . 121.94(13) yes
C33 . C34 . C38 . 120.29(15) yes
C30 . C35 . C36 . 110.07(16) yes
C30 . C35 . C37 . 112.72(15) yes
C36 . C35 . C37 . 111.19(15) yes
C30 . C35 . H351 . 108.2 no
C36 . C35 . H351 . 108.6 no
C37 . C35 . H351 . 105.8 no
C35 . C36 . H361 . 109.1 no
C35 . C36 . H362 . 109.9 no
H361 . C36 . H362 . 110.4 no
C35 . C36 . H363 . 108.8 no
H361 . C36 . H363 . 110.2 no
H362 . C36 . H363 . 108.4 no
C35 . C37 . H371 . 110.7 no
C35 . C37 . H372 . 109.8 no
H371 . C37 . H372 . 108.1 no
C35 . C37 . H373 . 109.0 no
H371 . C37 . H373 . 109.7 no
H372 . C37 . H373 . 109.6 no
C34 . C38 . C39 . 113.21(15) yes
C34 . C38 . C40 . 110.78(14) yes
C39 . C38 . C40 . 109.64(14) yes
C34 . C38 . H381 . 108.0 no
C39 . C38 . H381 . 107.0 no
C40 . C38 . H381 . 108.0 no
C38 . C39 . H391 . 110.2 no
C38 . C39 . H392 . 108.4 no
H391 . C39 . H392 . 109.4 no
C38 . C39 . H393 . 110.5 no
H391 . C39 . H393 . 107.8 no
H392 . C39 . H393 . 110.6 no
C38 . C40 . H401 . 109.7 no
C38 . C40 . H402 . 108.1 no
H401 . C40 . H402 . 109.7 no
C38 . C40 . H403 . 109.2 no
H401 . C40 . H403 . 108.8 no
H402 . C40 . H403 . 111.4 no
N4 . C41 . C42 . 118.38(12) yes
N4 . C41 . C46 . 119.78(12) yes
C42 . C41 . C46 . 121.83(12) yes
C41 . C42 . C43 . 117.85(13) yes
C41 . C42 . C47 . 121.23(13) yes
C43 . C42 . C47 . 120.88(13) yes
C42 . C43 . C44 . 121.06(14) yes
C42 . C43 . H431 . 118.9 no
C44 . C43 . H431 . 120.0 no
C43 . C44 . C45 . 120.39(14) yes
C43 . C44 . H441 . 119.5 no
C45 . C44 . H441 . 120.1 no
C44 . C45 . C46 . 120.93(14) yes
C44 . C45 . H451 . 119.8 no
C46 . C45 . H451 . 119.2 no
C41 . C46 . C45 . 117.92(13) yes
C41 . C46 . C50 . 120.82(12) yes
C45 . C46 . C50 . 121.22(13) yes
C42 . C47 . C48 . 113.10(16) yes
C42 . C47 . C49 . 110.33(14) yes
C48 . C47 . C49 . 110.16(16) yes
C42 . C47 . H471 . 107.5 no
C48 . C47 . H471 . 108.1 no
C49 . C47 . H471 . 107.4 no
C47 . C48 . H481 . 110.0 no
C47 . C48 . H482 . 108.9 no
H481 . C48 . H482 . 111.1 no
C47 . C48 . H483 . 105.5 no
H481 . C48 . H483 . 109.1 no
H482 . C48 . H483 . 112.2 no
C47 . C49 . H491 . 110.0 no
C47 . C49 . H492 . 109.4 no
H491 . C49 . H492 . 108.8 no
C47 . C49 . H493 . 109.8 no
H491 . C49 . H493 . 109.0 no
H492 . C49 . H493 . 110.0 no
C46 . C50 . C51 . 110.00(13) yes
C46 . C50 . C52 . 113.25(12) yes
C51 . C50 . C52 . 110.29(13) yes
C46 . C50 . H501 . 107.7 no
C51 . C50 . H501 . 107.6 no
C52 . C50 . H501 . 107.8 no
C50 . C51 . H513 . 111.0 no
C50 . C51 . H512 . 108.8 no
H513 . C51 . H512 . 108.5 no
C50 . C51 . H511 . 110.0 no
H513 . C51 . H511 . 109.4 no
H512 . C51 . H511 . 109.1 no
C50 . C52 . H521 . 110.0 no
C50 . C52 . H522 . 109.7 no
H521 . C52 . H522 . 109.5 no
C50 . C52 . H523 . 110.3 no
H521 . C52 . H523 . 108.0 no
H522 . C52 . H523 . 109.3 no
C12 . C140 . H1401 . 110.7 no
C12 . C140 . H1402 . 111.4 no
H1401 . C140 . H1402 . 109.9 no
C12 . C140 . H1403 . 109.9 no
H1401 . C140 . H1403 . 107.1 no
H1402 . C140 . H1403 . 107.7 no
C12 . C141 . H1413 . 107.9 no
C12 . C141 . H1412 . 109.0 no
H1413 . C141 . H1412 . 108.9 no
C12 . C141 . H1411 . 107.8 no
H1413 . C141 . H1411 . 110.8 no
H1412 . C141 . H1411 . 112.3 no
C12 . C130 . H1301 . 108.8 no
C12 . C130 . H1302 . 109.2 no
H1301 . C130 . H1302 . 108.2 no
C12 . C130 . H1303 . 109.4 no
H1301 . C130 . H1303 . 110.0 no
H1302 . C130 . H1303 . 111.1 no
C12 . C131 . H1311 . 110.2 no
C12 . C131 . H1312 . 110.0 no
H1311 . C131 . H1312 . 108.6 no
C12 . C131 . H1313 . 112.9 no
H1311 . C131 . H1313 . 107.7 no
H1312 . C131 . H1313 . 107.3 no
_database_code_depnum_ccdc_archive 'CCDC 950743'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

# Hand-made tables can be put in the cif. The number of columns 
# is set in the loop header. 
# The contants of each column can either be a piece of text 
# without any spaces (eg a number) or other text enclosed in " " 
# Remove the leading # in the following example 

#geom_extra_table_head_A 
#; 
#Table 2. 
#Molecular parameters deviating most from MOGUL averages 
#; 
# 
#loop_ 
#_geom_extra_tableA_col_1 
#_geom_extra_tableA_col_2 
#_geom_extra_tableA_col_3 
#_geom_extra_tableA_col_4 
# 
#Parameter "Observed Value" "MOGUL Value" "MOGUL e.s.d" 
#N5-C6-C4 129 124 "7 (\%)" 
#C3-O10-C2 105 109 "2 (\%)" 
#C6-O7 1.25 1.22 ".02 (\%A)" 
# 
# End of 'script/refcif-b.dat' 
#end of refcif 
_cell_length_a                   12.8321(2)
_cell_length_b                   20.4714(3)
_cell_length_c                   19.4688(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.9158(7)
_cell_angle_gamma                90
_cell_volume                     5095.47(13)

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_symmetry_space_group_name_Hall  ?
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 0.0033 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'
Pb -3.3944 10.1111 31.0617 0.6902 13.0637 2.3576 18.4420 8.6180 5.9696 47.2579
13.4118 '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 = C60 H40 B2 N4 Pb1 
# Dc =      1.36 Fooo =   2016.00 Mu =     33.53 M =   1045.83
# Found Formula = C52 H72 B2 N4 Pb1 
# Dc =      1.28 FOOO =   2016.00 Mu =     33.47 M =    981.99

_chemical_formula_sum            'C52 H72 B2 N4 Pb1'
_chemical_formula_moiety         'C52 H72 B2 N4 Pb1'
_chemical_compound_source        ?
_chemical_formula_weight         981.99


_cell_measurement_reflns_used    11678
_cell_measurement_theta_min      5
_cell_measurement_theta_max      27
_cell_measurement_temperature    150

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_min          0.12
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_max          0.36

_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2016
_exptl_absorpt_coefficient_mu    3.347

# Sheldrick geometric approximatio 0.55 0.67 
# No experimental values of Tmin/max available 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_T_max  0.67
# 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       'Nonius KappaCCD'
_diffrn_measurement_device_type  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, 1997-2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_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            22741
_reflns_number_total             11523
_diffrn_reflns_av_R_equivalents  0.035
# Number of reflections with Friedels Law is 11523 
# Number of reflections without Friedels Law is 0 
# Theoretical number of reflections is about 11624 


_diffrn_reflns_theta_min         5.089
_diffrn_reflns_theta_max         27.430
_diffrn_measured_fraction_theta_max 0.991

_diffrn_reflns_theta_full        26.607
_diffrn_measured_fraction_theta_full 0.992


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

_oxford_diffrn_Wilson_B_factor   2.74
_oxford_diffrn_Wilson_scale      28.13

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

_refine_diff_density_min         -1.57
_refine_diff_density_max         2.04


# 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         11518
_refine_ls_number_restraints     0
_refine_ls_number_parameters     533
_oxford_refine_ls_R_factor_ref   0.0553
_refine_ls_wR_factor_ref         0.0961
_refine_ls_goodness_of_fit_ref   1.0131
_refine_ls_shift/su_max          0.002556


# The values computed from all data 
_oxford_reflns_number_all        11523
_refine_ls_R_factor_all          0.0554
_refine_ls_wR_factor_all         0.0964

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                9151
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_gt          0.0864

# 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 # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² +10.92P] 
 ,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 atomsattached 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
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Pb1 Pb 0.761965(12) 0.451101(7) 0.318526(7) 0.0357 1.0000 Uani . . . . . . .
B2 B 0.7682(3) 0.5530(2) 0.2620(2) 0.0282 1.0000 Uani . . . . . . .
N3 N 0.7008(2) 0.60492(15) 0.28098(15) 0.0295 1.0000 Uani . . . . . . .
C4 C 0.6072(3) 0.60095(19) 0.31680(19) 0.0320 1.0000 Uani . . . . . . .
C5 C 0.5098(3) 0.59563(19) 0.27863(19) 0.0323 1.0000 Uani . . . . . . .
C6 C 0.5021(3) 0.5949(2) 0.1999(2) 0.0393 1.0000 Uani . . . . . . .
C7 C 0.4976(9) 0.5285(3) 0.1724(3) 0.1222 1.0000 Uani . . . . . . .
C8 C 0.4091(7) 0.6344(4) 0.1677(3) 0.1115 1.0000 Uani . . . . . . .
C9 C 0.4207(3) 0.5915(2) 0.3146(2) 0.0398 1.0000 Uani . . . . . . .
C10 C 0.4288(4) 0.5931(2) 0.3858(2) 0.0456 1.0000 Uani . . . . . . .
C11 C 0.5253(4) 0.5994(3) 0.4223(2) 0.0492 1.0000 Uani . . . . . . .
C12 C 0.6165(3) 0.6036(2) 0.3892(2) 0.0403 1.0000 Uani . . . . . . .
C13 C 0.7224(4) 0.6140(3) 0.4297(2) 0.0543 1.0000 Uani . . . . . . .
C14 C 0.7349(4) 0.6854(3) 0.4513(3) 0.0641 1.0000 Uani . . . . . . .
C15 C 0.7396(5) 0.5687(4) 0.4917(3) 0.0809 1.0000 Uani . . . . . . .
C16 C 0.7403(3) 0.66507(18) 0.26138(19) 0.0342 1.0000 Uani . . . . . . .
C17 C 0.8288(3) 0.65430(19) 0.2312(2) 0.0349 1.0000 Uani . . . . . . .
N18 N 0.8495(2) 0.58702(15) 0.23004(16) 0.0307 1.0000 Uani . . . . . . .
C19 C 0.9403(3) 0.56509(18) 0.19938(19) 0.0301 1.0000 Uani . . . . . . .
C20 C 1.0298(3) 0.54706(19) 0.2413(2) 0.0346 1.0000 Uani . . . . . . .
C21 C 1.0311(3) 0.5479(2) 0.3197(2) 0.0387 1.0000 Uani . . . . . . .
C22 C 1.0623(7) 0.4814(3) 0.3505(3) 0.0956 1.0000 Uani . . . . . . .
C23 C 1.1005(5) 0.6018(3) 0.3502(3) 0.0778 1.0000 Uani . . . . . . .
C24 C 1.1189(3) 0.5292(2) 0.2094(2) 0.0443 1.0000 Uani . . . . . . .
C25 C 1.1202(3) 0.5310(2) 0.1388(2) 0.0464 1.0000 Uani . . . . . . .
C26 C 1.0312(3) 0.5492(2) 0.0981(2) 0.0411 1.0000 Uani . . . . . . .
C27 C 0.9393(3) 0.56578(19) 0.1271(2) 0.0345 1.0000 Uani . . . . . . .
C28 C 0.8413(3) 0.5841(2) 0.0817(2) 0.0389 1.0000 Uani . . . . . . .
C29 C 0.8635(5) 0.6333(4) 0.0270(4) 0.1075 1.0000 Uani . . . . . . .
C30 C 0.7899(5) 0.5253(3) 0.0500(4) 0.0949 1.0000 Uani . . . . . . .
B31 B 0.7195(3) 0.3569(2) 0.2509(2) 0.0290 1.0000 Uani . . . . . . .
N32 N 0.6261(2) 0.32683(15) 0.21920(15) 0.0289 1.0000 Uani . . . . . . .
C33 C 0.5225(3) 0.35048(19) 0.20153(19) 0.0314 1.0000 Uani . . . . . . .
C34 C 0.4560(3) 0.3616(2) 0.2535(2) 0.0365 1.0000 Uani . . . . . . .
C35 C 0.4932(3) 0.3548(2) 0.3294(2) 0.0422 1.0000 Uani . . . . . . .
C36 C 0.5001(5) 0.4214(3) 0.3642(3) 0.0646 1.0000 Uani . . . . . . .
C37 C 0.4257(5) 0.3087(3) 0.3679(3) 0.0791 1.0000 Uani . . . . . . .
C38 C 0.3525(3) 0.3797(2) 0.2342(3) 0.0471 1.0000 Uani . . . . . . .
C39 C 0.3170(3) 0.3864(2) 0.1655(3) 0.0513 1.0000 Uani . . . . . . .
C40 C 0.3836(3) 0.3756(2) 0.1151(2) 0.0459 1.0000 Uani . . . . . . .
C41 C 0.4880(3) 0.3577(2) 0.1316(2) 0.0371 1.0000 Uani . . . . . . .
C42 C 0.5601(4) 0.3476(2) 0.0745(2) 0.0439 1.0000 Uani . . . . . . .
C43 C 0.5697(5) 0.4104(3) 0.0323(3) 0.0700 1.0000 Uani . . . . . . .
C44 C 0.5263(5) 0.2906(3) 0.0275(3) 0.0686 1.0000 Uani . . . . . . .
C45 C 0.6467(3) 0.26065(19) 0.20754(19) 0.0347 1.0000 Uani . . . . . . .
C46 C 0.7458(3) 0.24696(19) 0.2304(2) 0.0350 1.0000 Uani . . . . . . .
N47 N 0.7936(2) 0.30421(15) 0.25718(15) 0.0303 1.0000 Uani . . . . . . .
C48 C 0.8986(3) 0.30480(18) 0.2880(2) 0.0331 1.0000 Uani . . . . . . .
C49 C 0.9809(3) 0.31160(19) 0.2456(2) 0.0370 1.0000 Uani . . . . . . .
C50 C 0.9592(3) 0.3143(2) 0.1676(2) 0.0390 1.0000 Uani . . . . . . .
C51 C 1.0440(4) 0.2812(3) 0.1293(3) 0.0534 1.0000 Uani . . . . . . .
C52 C 0.9430(5) 0.3847(2) 0.1430(3) 0.0610 1.0000 Uani . . . . . . .
C53 C 1.0826(3) 0.3152(2) 0.2773(2) 0.0422 1.0000 Uani . . . . . . .
C54 C 1.1013(3) 0.3113(2) 0.3482(3) 0.0488 1.0000 Uani . . . . . . .
C55 C 1.0207(4) 0.3025(2) 0.3887(2) 0.0464 1.0000 Uani . . . . . . .
C56 C 0.9167(3) 0.2985(2) 0.3601(2) 0.0392 1.0000 Uani . . . . . . .
C57 C 0.8291(4) 0.2829(2) 0.4055(2) 0.0446 1.0000 Uani . . . . . . .
C58 C 0.8272(4) 0.2092(3) 0.4192(3) 0.0581 1.0000 Uani . . . . . . .
C59 C 0.8368(5) 0.3209(3) 0.4729(2) 0.0633 1.0000 Uani . . . . . . .
H61 H 0.5639 0.6170 0.1846 0.0497 1.0000 Uiso R . . . . . .
H72 H 0.5023 0.5295 0.1231 0.1800 1.0000 Uiso R . . . . . .
H73 H 0.5539 0.5025 0.1948 0.1803 1.0000 Uiso R . . . . . .
H71 H 0.4296 0.5109 0.1819 0.1800 1.0000 Uiso R . . . . . .
H83 H 0.4181 0.6423 0.1194 0.1602 1.0000 Uiso R . . . . . .
H82 H 0.4033 0.6755 0.1921 0.1601 1.0000 Uiso R . . . . . .
H81 H 0.3464 0.6081 0.1719 0.1603 1.0000 Uiso R . . . . . .
H91 H 0.3546 0.5873 0.2899 0.0511 1.0000 Uiso R . . . . . .
H101 H 0.3681 0.5906 0.4097 0.0574 1.0000 Uiso R . . . . . .
H111 H 0.5297 0.6010 0.4706 0.0601 1.0000 Uiso R . . . . . .
H131 H 0.7764 0.6039 0.3986 0.0662 1.0000 Uiso R . . . . . .
H142 H 0.8038 0.6923 0.4741 0.0951 1.0000 Uiso R . . . . . .
H143 H 0.6823 0.6945 0.4827 0.0950 1.0000 Uiso R . . . . . .
H141 H 0.7244 0.7128 0.4105 0.0952 1.0000 Uiso R . . . . . .
H153 H 0.8095 0.5751 0.5130 0.1220 1.0000 Uiso R . . . . . .
H152 H 0.6884 0.5798 0.5235 0.1220 1.0000 Uiso R . . . . . .
H151 H 0.7309 0.5237 0.4765 0.1219 1.0000 Uiso R . . . . . .
H161 H 0.7090 0.7058 0.2686 0.0444 1.0000 Uiso R . . . . . .
H171 H 0.8707 0.6864 0.2137 0.0428 1.0000 Uiso R . . . . . .
H211 H 0.9588 0.5567 0.3313 0.0474 1.0000 Uiso R . . . . . .
H223 H 1.0543 0.4822 0.3988 0.1490 1.0000 Uiso R . . . . . .
H221 H 1.1346 0.4733 0.3428 0.1491 1.0000 Uiso R . . . . . .
H222 H 1.0176 0.4484 0.3279 0.1490 1.0000 Uiso R . . . . . .
H232 H 1.1013 0.6002 0.3996 0.1189 1.0000 Uiso R . . . . . .
H233 H 1.1703 0.5959 0.3367 0.1192 1.0000 Uiso R . . . . . .
H231 H 1.0735 0.6435 0.3338 0.1190 1.0000 Uiso R . . . . . .
H241 H 1.1790 0.5164 0.2372 0.0539 1.0000 Uiso R . . . . . .
H251 H 1.1810 0.5191 0.1185 0.0580 1.0000 Uiso R . . . . . .
H261 H 1.0328 0.5503 0.0499 0.0493 1.0000 Uiso R . . . . . .
H281 H 0.7911 0.6038 0.1105 0.0485 1.0000 Uiso R . . . . . .
H293 H 0.7984 0.6510 0.0067 0.1539 1.0000 Uiso R . . . . . .
H291 H 0.9068 0.6674 0.0472 0.1541 1.0000 Uiso R . . . . . .
H292 H 0.8992 0.6104 -0.0071 0.1543 1.0000 Uiso R . . . . . .
H302 H 0.7282 0.5375 0.0212 0.1350 1.0000 Uiso R . . . . . .
H303 H 0.8392 0.5044 0.0227 0.1350 1.0000 Uiso R . . . . . .
H301 H 0.7713 0.4960 0.0857 0.1351 1.0000 Uiso R . . . . . .
H351 H 0.5651 0.3373 0.3318 0.0520 1.0000 Uiso R . . . . . .
H363 H 0.5343 0.4174 0.4099 0.1001 1.0000 Uiso R . . . . . .
H362 H 0.5384 0.4506 0.3360 0.1000 1.0000 Uiso R . . . . . .
H361 H 0.4293 0.4368 0.3667 0.0998 1.0000 Uiso R . . . . . .
H371 H 0.4565 0.3025 0.4144 0.1200 1.0000 Uiso R . . . . . .
H372 H 0.3570 0.3279 0.3684 0.1200 1.0000 Uiso R . . . . . .
H373 H 0.4210 0.2673 0.3444 0.1201 1.0000 Uiso R . . . . . .
H381 H 0.3071 0.3870 0.2684 0.0582 1.0000 Uiso R . . . . . .
H391 H 0.2481 0.3985 0.1538 0.0632 1.0000 Uiso R . . . . . .
H401 H 0.3588 0.3803 0.0684 0.0550 1.0000 Uiso R . . . . . .
H421 H 0.6307 0.3382 0.0974 0.0563 1.0000 Uiso R . . . . . .
H433 H 0.6242 0.4054 0.0012 0.1089 1.0000 Uiso R . . . . . .
H432 H 0.5856 0.4471 0.0624 0.1090 1.0000 Uiso R . . . . . .
H431 H 0.5033 0.4178 0.0059 0.1092 1.0000 Uiso R . . . . . .
H441 H 0.5750 0.2851 -0.0072 0.1049 1.0000 Uiso R . . . . . .
H442 H 0.4580 0.3008 0.0060 0.1050 1.0000 Uiso R . . . . . .
H443 H 0.5228 0.2514 0.0545 0.1050 1.0000 Uiso R . . . . . .
H451 H 0.5979 0.2308 0.1876 0.0422 1.0000 Uiso R . . . . . .
H461 H 0.7790 0.2064 0.2285 0.0453 1.0000 Uiso R . . . . . .
H501 H 0.8930 0.2908 0.1555 0.0501 1.0000 Uiso R . . . . . .
H511 H 1.0216 0.2783 0.0807 0.0849 1.0000 Uiso R . . . . . .
H512 H 1.1075 0.3068 0.1352 0.0850 1.0000 Uiso R . . . . . .
H513 H 1.0575 0.2377 0.1472 0.0849 1.0000 Uiso R . . . . . .
H523 H 0.9260 0.3851 0.0939 0.0960 1.0000 Uiso R . . . . . .
H522 H 1.0074 0.4086 0.1544 0.0962 1.0000 Uiso R . . . . . .
H521 H 0.8867 0.4034 0.1664 0.0960 1.0000 Uiso R . . . . . .
H531 H 1.1391 0.3205 0.2499 0.0531 1.0000 Uiso R . . . . . .
H541 H 1.1697 0.3141 0.3689 0.0573 1.0000 Uiso R . . . . . .
H551 H 1.0348 0.2992 0.4368 0.0561 1.0000 Uiso R . . . . . .
H571 H 0.7621 0.2953 0.3789 0.0552 1.0000 Uiso R . . . . . .
H581 H 0.7701 0.1989 0.4469 0.0881 1.0000 Uiso R . . . . . .
H582 H 0.8922 0.1967 0.4442 0.0881 1.0000 Uiso R . . . . . .
H583 H 0.8189 0.1851 0.3764 0.0879 1.0000 Uiso R . . . . . .
H593 H 0.7751 0.3123 0.4964 0.0991 1.0000 Uiso R . . . . . .
H592 H 0.8980 0.3061 0.5011 0.0988 1.0000 Uiso R . . . . . .
H591 H 0.8426 0.3672 0.4634 0.0991 1.0000 Uiso R . . . . . .

_refine_ls_extinction_coef       230(20)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_oxford_refine_ls_scale          0.19924(10)
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
Pb1 . B2 . 2.364(4) yes
Pb1 . B31 . 2.373(4) yes
B2 . N3 . 1.438(5) yes
B2 . N18 . 1.440(5) yes
N3 . C4 . 1.442(5) yes
N3 . C16 . 1.397(5) yes
C4 . C5 . 1.402(5) yes
C4 . C12 . 1.405(5) yes
C5 . C6 . 1.527(5) yes
C5 . C9 . 1.394(5) yes
C6 . C7 . 1.459(8) yes
C6 . C8 . 1.531(8) yes
C6 . H61 . 0.982 no
C7 . H72 . 0.966 no
C7 . H73 . 0.971 no
C7 . H71 . 0.977 no
C8 . H83 . 0.971 no
C8 . H82 . 0.973 no
C8 . H81 . 0.977 no
C9 . C10 . 1.383(6) yes
C9 . H91 . 0.942 no
C10 . C11 . 1.380(6) yes
C10 . H101 . 0.941 no
C11 . C12 . 1.387(6) yes
C11 . H111 . 0.938 no
C12 . C13 . 1.526(6) yes
C13 . C14 . 1.526(8) yes
C13 . C15 . 1.521(8) yes
C13 . H131 . 0.982 no
C14 . H142 . 0.965 no
C14 . H143 . 0.966 no
C14 . H141 . 0.971 no
C15 . H153 . 0.965 no
C15 . H152 . 0.968 no
C15 . H151 . 0.971 no
C16 . C17 . 1.340(6) yes
C16 . H161 . 0.942 no
C17 . N18 . 1.403(5) yes
C17 . H171 . 0.932 no
N18 . C19 . 1.426(5) yes
C19 . C20 . 1.400(5) yes
C19 . C27 . 1.406(5) yes
C20 . C21 . 1.524(5) yes
C20 . C24 . 1.394(6) yes
C21 . C22 . 1.528(7) yes
C21 . C23 . 1.507(7) yes
C21 . H211 . 0.990 no
C22 . H223 . 0.956 no
C22 . H221 . 0.967 no
C22 . H222 . 0.966 no
C23 . H232 . 0.961 no
C23 . H233 . 0.963 no
C23 . H231 . 0.965 no
C24 . C25 . 1.377(6) yes
C24 . H241 . 0.941 no
C25 . C26 . 1.384(6) yes
C25 . H251 . 0.937 no
C26 . C27 . 1.393(6) yes
C26 . H261 . 0.941 no
C27 . C28 . 1.522(6) yes
C28 . C29 . 1.511(7) yes
C28 . C30 . 1.481(7) yes
C28 . H281 . 0.977 no
C29 . H293 . 0.964 no
C29 . H291 . 0.956 no
C29 . H292 . 0.960 no
C30 . H302 . 0.963 no
C30 . H303 . 0.961 no
C30 . H301 . 0.963 no
B31 . N32 . 1.437(5) yes
B31 . N47 . 1.437(5) yes
N32 . C33 . 1.429(5) yes
N32 . C45 . 1.403(5) yes
C33 . C34 . 1.397(5) yes
C33 . C41 . 1.403(5) yes
C34 . C35 . 1.520(6) yes
C34 . C38 . 1.399(6) yes
C35 . C36 . 1.521(7) yes
C35 . C37 . 1.521(6) yes
C35 . H351 . 0.987 no
C36 . H363 . 0.963 no
C36 . H362 . 0.972 no
C36 . H361 . 0.967 no
C37 . H371 . 0.965 no
C37 . H372 . 0.965 no
C37 . H373 . 0.962 no
C38 . C39 . 1.382(7) yes
C38 . H381 . 0.934 no
C39 . C40 . 1.373(7) yes
C39 . H391 . 0.927 no
C40 . C41 . 1.400(6) yes
C40 . H401 . 0.943 no
C41 . C42 . 1.520(6) yes
C42 . C43 . 1.536(7) yes
C42 . C44 . 1.522(7) yes
C42 . H421 . 0.993 no
C43 . H433 . 0.968 no
C43 . H432 . 0.963 no
C43 . H431 . 0.969 no
C44 . H441 . 0.966 no
C44 . H442 . 0.961 no
C44 . H443 . 0.963 no
C45 . C46 . 1.339(5) yes
C45 . H451 . 0.935 no
C46 . N47 . 1.403(5) yes
C46 . H461 . 0.935 no
N47 . C48 . 1.428(5) yes
C48 . C49 . 1.402(6) yes
C48 . C56 . 1.407(6) yes
C49 . C50 . 1.521(6) yes
C49 . C53 . 1.396(6) yes
C50 . C51 . 1.530(6) yes
C50 . C52 . 1.528(6) yes
C50 . H501 . 0.987 no
C51 . H511 . 0.966 no
C51 . H512 . 0.967 no
C51 . H513 . 0.966 no
C52 . H523 . 0.963 no
C52 . H522 . 0.969 no
C52 . H521 . 0.965 no
C53 . C54 . 1.383(7) yes
C53 . H531 . 0.942 no
C54 . C55 . 1.365(7) yes
C54 . H541 . 0.936 no
C55 . C56 . 1.403(6) yes
C55 . H551 . 0.941 no
C56 . C57 . 1.523(6) yes
C57 . C58 . 1.532(7) yes
C57 . C59 . 1.523(6) yes
C57 . H571 . 0.997 no
C58 . H581 . 0.969 no
C58 . H582 . 0.964 no
C58 . H583 . 0.967 no
C59 . H593 . 0.964 no
C59 . H592 . 0.967 no
C59 . H591 . 0.968 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
B2 . Pb1 . B31 . 118.31(14) yes
Pb1 . B2 . N3 . 119.2(3) yes
Pb1 . B2 . N18 . 133.1(3) yes
N3 . B2 . N18 . 103.2(3) yes
B2 . N3 . C4 . 128.8(3) yes
B2 . N3 . C16 . 109.9(3) yes
C4 . N3 . C16 . 121.2(3) yes
N3 . C4 . C5 . 119.3(3) yes
N3 . C4 . C12 . 118.7(3) yes
C5 . C4 . C12 . 122.0(4) yes
C4 . C5 . C6 . 120.7(3) yes
C4 . C5 . C9 . 118.1(4) yes
C6 . C5 . C9 . 121.2(4) yes
C5 . C6 . C7 . 112.1(4) yes
C5 . C6 . C8 . 112.8(4) yes
C7 . C6 . C8 . 109.7(6) yes
C5 . C6 . H61 . 108.3 no
C7 . C6 . H61 . 109.0 no
C8 . C6 . H61 . 104.7 no
C6 . C7 . H72 . 110.0 no
C6 . C7 . H73 . 110.1 no
H72 . C7 . H73 . 110.5 no
C6 . C7 . H71 . 106.4 no
H72 . C7 . H71 . 109.2 no
H73 . C7 . H71 . 110.7 no
C6 . C8 . H83 . 109.4 no
C6 . C8 . H82 . 110.3 no
H83 . C8 . H82 . 110.4 no
C6 . C8 . H81 . 107.0 no
H83 . C8 . H81 . 109.9 no
H82 . C8 . H81 . 109.7 no
C5 . C9 . C10 . 120.6(4) yes
C5 . C9 . H91 . 119.5 no
C10 . C9 . H91 . 120.0 no
C9 . C10 . C11 . 120.4(4) yes
C9 . C10 . H101 . 120.0 no
C11 . C10 . H101 . 119.7 no
C10 . C11 . C12 . 121.5(4) yes
C10 . C11 . H111 . 119.6 no
C12 . C11 . H111 . 118.9 no
C4 . C12 . C11 . 117.5(4) yes
C4 . C12 . C13 . 121.3(4) yes
C11 . C12 . C13 . 121.2(4) yes
C12 . C13 . C14 . 110.1(4) yes
C12 . C13 . C15 . 112.8(5) yes
C14 . C13 . C15 . 111.2(4) yes
C12 . C13 . H131 . 107.2 no
C14 . C13 . H131 . 107.9 no
C15 . C13 . H131 . 107.5 no
C13 . C14 . H142 . 109.7 no
C13 . C14 . H143 . 107.2 no
H142 . C14 . H143 . 110.0 no
C13 . C14 . H141 . 108.9 no
H142 . C14 . H141 . 110.5 no
H143 . C14 . H141 . 110.5 no
C13 . C15 . H153 . 109.0 no
C13 . C15 . H152 . 107.8 no
H153 . C15 . H152 . 110.4 no
C13 . C15 . H151 . 109.4 no
H153 . C15 . H151 . 109.8 no
H152 . C15 . H151 . 110.4 no
N3 . C16 . C17 . 108.4(3) yes
N3 . C16 . H161 . 124.8 no
C17 . C16 . H161 . 126.8 no
C16 . C17 . N18 . 109.7(3) yes
C16 . C17 . H171 . 125.6 no
N18 . C17 . H171 . 124.6 no
C17 . N18 . B2 . 108.8(3) yes
C17 . N18 . C19 . 118.6(3) yes
B2 . N18 . C19 . 132.6(3) yes
N18 . C19 . C20 . 119.8(3) yes
N18 . C19 . C27 . 118.6(3) yes
C20 . C19 . C27 . 121.5(3) yes
C19 . C20 . C21 . 121.2(3) yes
C19 . C20 . C24 . 118.2(4) yes
C21 . C20 . C24 . 120.6(4) yes
C20 . C21 . C22 . 111.2(4) yes
C20 . C21 . C23 . 111.0(4) yes
C22 . C21 . C23 . 111.8(5) yes
C20 . C21 . H211 . 107.6 no
C22 . C21 . H211 . 106.9 no
C23 . C21 . H211 . 108.1 no
C21 . C22 . H223 . 109.0 no
C21 . C22 . H221 . 108.4 no
H223 . C22 . H221 . 110.0 no
C21 . C22 . H222 . 108.6 no
H223 . C22 . H222 . 110.5 no
H221 . C22 . H222 . 110.4 no
C21 . C23 . H232 . 108.9 no
C21 . C23 . H233 . 109.4 no
H232 . C23 . H233 . 109.7 no
C21 . C23 . H231 . 109.5 no
H232 . C23 . H231 . 109.5 no
H233 . C23 . H231 . 109.7 no
C20 . C24 . C25 . 121.2(4) yes
C20 . C24 . H241 . 118.7 no
C25 . C24 . H241 . 120.1 no
C24 . C25 . C26 . 119.9(4) yes
C24 . C25 . H251 . 119.8 no
C26 . C25 . H251 . 120.2 no
C25 . C26 . C27 . 121.3(4) yes
C25 . C26 . H261 . 119.4 no
C27 . C26 . H261 . 119.3 no
C19 . C27 . C26 . 117.9(4) yes
C19 . C27 . C28 . 121.3(3) yes
C26 . C27 . C28 . 120.8(4) yes
C27 . C28 . C29 . 112.2(4) yes
C27 . C28 . C30 . 110.9(4) yes
C29 . C28 . C30 . 110.7(5) yes
C27 . C28 . H281 . 108.7 no
C29 . C28 . H281 . 107.7 no
C30 . C28 . H281 . 106.4 no
C28 . C29 . H293 . 109.3 no
C28 . C29 . H291 . 109.6 no
H293 . C29 . H291 . 110.3 no
C28 . C29 . H292 . 106.9 no
H293 . C29 . H292 . 110.5 no
H291 . C29 . H292 . 110.3 no
C28 . C30 . H302 . 110.2 no
C28 . C30 . H303 . 107.5 no
H302 . C30 . H303 . 109.8 no
C28 . C30 . H301 . 109.7 no
H302 . C30 . H301 . 109.9 no
H303 . C30 . H301 . 109.7 no
Pb1 . B31 . N32 . 136.8(3) yes
Pb1 . B31 . N47 . 116.3(3) yes
N32 . B31 . N47 . 103.7(3) yes
B31 . N32 . C33 . 133.0(3) yes
B31 . N32 . C45 . 108.7(3) yes
C33 . N32 . C45 . 118.2(3) yes
N32 . C33 . C34 . 119.6(3) yes
N32 . C33 . C41 . 118.6(3) yes
C34 . C33 . C41 . 121.6(4) yes
C33 . C34 . C35 . 121.9(3) yes
C33 . C34 . C38 . 118.2(4) yes
C35 . C34 . C38 . 119.8(4) yes
C34 . C35 . C36 . 110.6(4) yes
C34 . C35 . C37 . 113.0(4) yes
C36 . C35 . C37 . 110.5(4) yes
C34 . C35 . H351 . 107.0 no
C36 . C35 . H351 . 106.6 no
C37 . C35 . H351 . 108.8 no
C35 . C36 . H363 . 109.9 no
C35 . C36 . H362 . 108.2 no
H363 . C36 . H362 . 111.2 no
C35 . C36 . H361 . 107.3 no
H363 . C36 . H361 . 109.7 no
H362 . C36 . H361 . 110.5 no
C35 . C37 . H371 . 109.9 no
C35 . C37 . H372 . 108.2 no
H371 . C37 . H372 . 110.2 no
C35 . C37 . H373 . 109.1 no
H371 . C37 . H373 . 109.4 no
H372 . C37 . H373 . 110.0 no
C34 . C38 . C39 . 120.9(4) yes
C34 . C38 . H381 . 119.1 no
C39 . C38 . H381 . 120.0 no
C38 . C39 . C40 . 120.1(4) yes
C38 . C39 . H391 . 119.6 no
C40 . C39 . H391 . 120.3 no
C39 . C40 . C41 . 121.4(4) yes
C39 . C40 . H401 . 119.6 no
C41 . C40 . H401 . 119.0 no
C33 . C41 . C40 . 117.8(4) yes
C33 . C41 . C42 . 122.3(4) yes
C40 . C41 . C42 . 119.9(4) yes
C41 . C42 . C43 . 111.0(4) yes
C41 . C42 . C44 . 112.6(4) yes
C43 . C42 . C44 . 110.6(4) yes
C41 . C42 . H421 . 106.7 no
C43 . C42 . H421 . 106.8 no
C44 . C42 . H421 . 108.9 no
C42 . C43 . H433 . 110.0 no
C42 . C43 . H432 . 110.5 no
H433 . C43 . H432 . 109.6 no
C42 . C43 . H431 . 108.0 no
H433 . C43 . H431 . 109.5 no
H432 . C43 . H431 . 109.2 no
C42 . C44 . H441 . 110.0 no
C42 . C44 . H442 . 107.4 no
H441 . C44 . H442 . 109.9 no
C42 . C44 . H443 . 109.6 no
H441 . C44 . H443 . 110.3 no
H442 . C44 . H443 . 109.6 no
N32 . C45 . C46 . 109.6(3) yes
N32 . C45 . H451 . 124.7 no
C46 . C45 . H451 . 125.7 no
C45 . C46 . N47 . 108.7(3) yes
C45 . C46 . H461 . 126.6 no
N47 . C46 . H461 . 124.7 no
C46 . N47 . B31 . 109.2(3) yes
C46 . N47 . C48 . 122.1(3) yes
B31 . N47 . C48 . 128.6(3) yes
N47 . C48 . C49 . 119.0(3) yes
N47 . C48 . C56 . 119.2(4) yes
C49 . C48 . C56 . 121.8(4) yes
C48 . C49 . C50 . 120.6(3) yes
C48 . C49 . C53 . 117.9(4) yes
C50 . C49 . C53 . 121.5(4) yes
C49 . C50 . C51 . 113.2(4) yes
C49 . C50 . C52 . 110.8(4) yes
C51 . C50 . C52 . 110.4(4) yes
C49 . C50 . H501 . 107.6 no
C51 . C50 . H501 . 107.5 no
C52 . C50 . H501 . 107.0 no
C50 . C51 . H511 . 109.9 no
C50 . C51 . H512 . 109.2 no
H511 . C51 . H512 . 109.1 no
C50 . C51 . H513 . 110.2 no
H511 . C51 . H513 . 109.1 no
H512 . C51 . H513 . 109.5 no
C50 . C52 . H523 . 109.3 no
C50 . C52 . H522 . 108.3 no
H523 . C52 . H522 . 109.8 no
C50 . C52 . H521 . 108.2 no
H523 . C52 . H521 . 110.6 no
H522 . C52 . H521 . 110.6 no
C49 . C53 . C54 . 120.9(4) yes
C49 . C53 . H531 . 119.5 no
C54 . C53 . H531 . 119.7 no
C53 . C54 . C55 . 120.6(4) yes
C53 . C54 . H541 . 120.2 no
C55 . C54 . H541 . 119.2 no
C54 . C55 . C56 . 121.3(4) yes
C54 . C55 . H551 . 119.6 no
C56 . C55 . H551 . 119.1 no
C48 . C56 . C55 . 117.4(4) yes
C48 . C56 . C57 . 122.0(4) yes
C55 . C56 . C57 . 120.4(4) yes
C56 . C57 . C58 . 109.4(4) yes
C56 . C57 . C59 . 113.4(4) yes
C58 . C57 . C59 . 110.7(4) yes
C56 . C57 . H571 . 107.0 no
C58 . C57 . H571 . 108.3 no
C59 . C57 . H571 . 107.9 no
C57 . C58 . H581 . 109.6 no
C57 . C58 . H582 . 108.9 no
H581 . C58 . H582 . 108.9 no
C57 . C58 . H583 . 110.7 no
H581 . C58 . H583 . 109.7 no
H582 . C58 . H583 . 109.1 no
C57 . C59 . H593 . 108.6 no
C57 . C59 . H592 . 108.5 no
H593 . C59 . H592 . 109.5 no
C57 . C59 . H591 . 109.6 no
H593 . C59 . H591 . 110.5 no
H592 . C59 . H591 . 110.2 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
C28 . H281 . C17 . 128 0.98 2.57 3.263(7) yes
_database_code_depnum_ccdc_archive 'CCDC 950744'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

# Hand-made tables can be put in the cif. The number of columns 
# is set in the loop header. 
# The contants of each column can either be a piece of text 
# without any spaces (eg a number) or other text enclosed in " " 
# Remove the leading # in the following example 

#geom_extra_table_head_A 
#; 
#Table 2. 
#Molecular parameters deviating most from MOGUL averages 
#; 
# 
#loop_ 
#_geom_extra_tableA_col_1 
#_geom_extra_tableA_col_2 
#_geom_extra_tableA_col_3 
#_geom_extra_tableA_col_4 
# 
#Parameter "Observed Value" "MOGUL Value" "MOGUL e.s.d" 
#N5-C6-C4 129 124 "7 (\%)" 
#C3-O10-C2 105 109 "2 (\%)" 
#C6-O7 1.25 1.22 ".02 (\%A)" 
# 
# End of 'script/refcif-b.dat' 
#end of refcif 
_cell_length_a                   9.53030(10)
_cell_length_b                   10.64140(10)
_cell_length_c                   14.11330(10)
_cell_angle_alpha                76.0209(4)
_cell_angle_beta                 89.6737(4)
_cell_angle_gamma                77.5030(5)
_cell_volume                     1354.37(2)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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'
Hg -2.3894 9.2266 20.6809 0.5450 19.0417 8.4484 21.6575 1.5729 5.9676 38.3246
12.6089 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Br -0.2901 2.4595 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328
2.9557 '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            2

# Given Formula = C16 B1 Br1 Hg1 N1 
# Dc =      1.22 Fooo =    652.00 Mu =     71.49 M =    497.49
# Found Formula = C26 H36 B1 Br1 Hg1 N2 
# Dc =      1.64 FOOO =    652.00 Mu =     71.72 M =    667.89

_chemical_formula_sum            'C26 H36 B1 Br1 Hg1 N2'
_chemical_formula_moiety         'C26 H36 B1 Br1 Hg1 N2'
_chemical_compound_source        ?
_chemical_formula_weight         667.89


_cell_measurement_reflns_used    5804
_cell_measurement_theta_min      5
_cell_measurement_theta_max      27
_cell_measurement_temperature    230

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.23
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_max          0.28

_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             652
_exptl_absorpt_coefficient_mu    7.172

# Sheldrick geometric approximatio 0.17 0.19 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.17
_exptl_absorpt_correction_T_max  0.19
# 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       'Nonius KappaCCD'
_diffrn_measurement_device_type  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, 1997-2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_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      230
_diffrn_reflns_number            10569
_reflns_number_total             6108
_diffrn_reflns_av_R_equivalents  0.000
# Number of reflections with Friedels Law is 6108 
# Number of reflections without Friedels Law is 0 
# Theoretical number of reflections is about 6217 


_diffrn_reflns_theta_min         5.182
_diffrn_reflns_theta_max         27.491
_diffrn_measured_fraction_theta_max 0.981

_diffrn_reflns_theta_full        26.942
_diffrn_measured_fraction_theta_full 0.982


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_reflns_limit_h_min              -12
_reflns_limit_h_max              12
_reflns_limit_k_min              -13
_reflns_limit_k_max              13
_reflns_limit_l_min              0
_reflns_limit_l_max              18

_oxford_diffrn_Wilson_B_factor   2.68
_oxford_diffrn_Wilson_scale      4.60

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

_refine_diff_density_min         -1.42
_refine_diff_density_max         1.20


# 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         6108
_refine_ls_number_restraints     0
_refine_ls_number_parameters     281
_oxford_refine_ls_R_factor_ref   0.0305
_refine_ls_wR_factor_ref         0.0726
_refine_ls_goodness_of_fit_ref   0.9763
_refine_ls_shift/su_max          0.002443


# The values computed from all data 
_oxford_reflns_number_all        6108
_refine_ls_R_factor_all          0.0305
_refine_ls_wR_factor_all         0.0726

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5794
_refine_ls_R_factor_gt           0.0286
_refine_ls_wR_factor_gt          0.0713

# 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 # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² + 2.82P] 
 ,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 atomsattached 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
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Hg1 Hg -0.031482(13) 0.813039(13) 0.100409(9) 0.0343 1.0000 Uani . . . . . . .
Br2 Br 0.07103(5) 0.86319(4) -0.06331(3) 0.0450 1.0000 Uani . . . . . . .
B3 B -0.1176(4) 0.7344(4) 0.2346(3) 0.0282 1.0000 Uani . . . . . . .
N4 N -0.0424(3) 0.6374(3) 0.3161(2) 0.0294 1.0000 Uani . . . . . . .
C5 C -0.1422(4) 0.6035(4) 0.3853(3) 0.0356 1.0000 Uani . . . . . . .
C6 C -0.2741(4) 0.6734(4) 0.3501(3) 0.0367 1.0000 Uani . . . . . . .
N7 N -0.2640(3) 0.7539(3) 0.2571(2) 0.0324 1.0000 Uani . . . . . . .
C8 C -0.3906(4) 0.8403(4) 0.2027(3) 0.0373 1.0000 Uani . . . . . . .
C9 C -0.4289(4) 0.9719(4) 0.2117(3) 0.0480 1.0000 Uani . . . . . . .
C10 C -0.5524(5) 1.0528(5) 0.1580(4) 0.0648 1.0000 Uani . . . . . . .
C11 C 0.1083(3) 0.5747(3) 0.3358(2) 0.0300 1.0000 Uani . . . . . . .
C12 C 0.1571(4) 0.4501(4) 0.3154(3) 0.0410 1.0000 Uani . . . . . . .
C13 C 0.3006(5) 0.3863(5) 0.3409(4) 0.0550 1.0000 Uani . . . . . . .
C14 C 0.0622(5) 0.3875(5) 0.2635(4) 0.0571 1.0000 Uani . . . . . . .
C15 C 0.1985(4) 0.6359(4) 0.3771(3) 0.0371 1.0000 Uani . . . . . . .
C16 C 0.3420(4) 0.5675(5) 0.3995(3) 0.0511 1.0000 Uani . . . . . . .
C3 C -0.4719(5) 0.7889(5) 0.1447(3) 0.0469 1.0000 Uani . . . . . . .
C21 C 0.1456(5) 0.7705(5) 0.3962(4) 0.0563 1.0000 Uani . . . . . . .
C20 C 0.3917(5) 0.4446(5) 0.3822(4) 0.0579 1.0000 Uani . . . . . . .
C1 C -0.4324(6) 0.6465(5) 0.1392(4) 0.0605 1.0000 Uani . . . . . . .
C7 C -0.3454(6) 1.0233(5) 0.2791(4) 0.0622 1.0000 Uani . . . . . . .
C2 C -0.5933(5) 0.8776(7) 0.0928(4) 0.0697 1.0000 Uani . . . . . . .
C17 C -0.3471(7) 1.1714(6) 0.2456(6) 0.0822 1.0000 Uani . . . . . . .
C19 C -0.3327(7) 0.6285(7) 0.0566(5) 0.0773 1.0000 Uani . . . . . . .
C4 C -0.6321(6) 1.0064(7) 0.1003(5) 0.0776 1.0000 Uani . . . . . . .
C24 C 0.0851(9) 0.4229(7) 0.1527(5) 0.0834 1.0000 Uani . . . . . . .
C18 C -0.5639(8) 0.5897(8) 0.1269(5) 0.0882 1.0000 Uani . . . . . . .
C25 C 0.0857(8) 0.2376(6) 0.3021(6) 0.0854 1.0000 Uani . . . . . . .
C22 C 0.1875(16) 0.7737(9) 0.4991(6) 0.1461 1.0000 Uani . . . . . . .
C23 C 0.1952(18) 0.8734(8) 0.3262(9) 0.1892 1.0000 Uani . . . . . . .
C26 C -0.4012(11) 0.9936(7) 0.3832(5) 0.0967 1.0000 Uani . . . . . . .
H51 H -0.1215 0.5428 0.4462 0.0402 1.0000 Uiso R . . . . . .
H61 H -0.3584 0.6683 0.3829 0.0414 1.0000 Uiso R . . . . . .
H101 H -0.5807 1.1429 0.1625 0.0673 1.0000 Uiso R . . . . . .
H131 H 0.3375 0.3011 0.3297 0.0603 1.0000 Uiso R . . . . . .
H141 H -0.0379 0.4277 0.2719 0.0702 1.0000 Uiso R . . . . . .
H161 H 0.4048 0.6063 0.4274 0.0583 1.0000 Uiso R . . . . . .
H211 H 0.0408 0.7932 0.3918 0.0707 1.0000 Uiso R . . . . . .
H201 H 0.4881 0.4003 0.3979 0.0623 1.0000 Uiso R . . . . . .
H11 H -0.3809 0.5938 0.2006 0.0729 1.0000 Uiso R . . . . . .
H71 H -0.2433 0.9744 0.2826 0.0741 1.0000 Uiso R . . . . . .
H21 H -0.6510 0.8475 0.0527 0.0774 1.0000 Uiso R . . . . . .
H171 H -0.2841 1.1951 0.2884 0.1283 1.0000 Uiso R . . . . . .
H172 H -0.4462 1.2210 0.2472 0.1280 1.0000 Uiso R . . . . . .
H173 H -0.3156 1.1906 0.1788 0.1280 1.0000 Uiso R . . . . . .
H193 H -0.3073 0.5362 0.0566 0.1199 1.0000 Uiso R . . . . . .
H192 H -0.3841 0.6791 -0.0034 0.1199 1.0000 Uiso R . . . . . .
H191 H -0.2492 0.6609 0.0658 0.1201 1.0000 Uiso R . . . . . .
H41 H -0.7156 1.0638 0.0648 0.0803 1.0000 Uiso R . . . . . .
H241 H 0.0190 0.3883 0.1199 0.1258 1.0000 Uiso R . . . . . .
H242 H 0.0701 0.5189 0.1284 0.1261 1.0000 Uiso R . . . . . .
H243 H 0.1821 0.3801 0.1440 0.1260 1.0000 Uiso R . . . . . .
H181 H -0.5296 0.4940 0.1399 0.1431 1.0000 Uiso R . . . . . .
H182 H -0.6327 0.6127 0.1739 0.1430 1.0000 Uiso R . . . . . .
H183 H -0.6051 0.6257 0.0612 0.1430 1.0000 Uiso R . . . . . .
H251 H 0.0056 0.2077 0.2794 0.1290 1.0000 Uiso R . . . . . .
H252 H 0.0881 0.2189 0.3725 0.1288 1.0000 Uiso R . . . . . .
H253 H 0.1744 0.1955 0.2796 0.1291 1.0000 Uiso R . . . . . .
H221 H 0.1157 0.8353 0.5233 0.1961 1.0000 Uiso R . . . . . .
H222 H 0.2769 0.8032 0.4943 0.1962 1.0000 Uiso R . . . . . .
H223 H 0.2004 0.6852 0.5424 0.1960 1.0000 Uiso R . . . . . .
H231 H 0.1282 0.9569 0.3177 0.2770 1.0000 Uiso R . . . . . .
H232 H 0.2868 0.8780 0.3532 0.2769 1.0000 Uiso R . . . . . .
H233 H 0.2085 0.8490 0.2648 0.2771 1.0000 Uiso R . . . . . .
H261 H -0.3473 1.0266 0.4260 0.1511 1.0000 Uiso R . . . . . .
H262 H -0.5017 1.0381 0.3790 0.1510 1.0000 Uiso R . . . . . .
H263 H -0.3908 0.8993 0.4079 0.1511 1.0000 Uiso R . . . . . .

_refine_ls_extinction_coef       113(6)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_oxford_refine_ls_scale          0.4905(7)
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
Hg1 . Br2 . 2.4865(4) yes
Hg1 . B3 . 2.115(4) yes
B3 . N4 . 1.421(4) yes
B3 . N7 . 1.412(5) yes
N4 . C5 . 1.399(4) yes
N4 . C11 . 1.444(4) yes
C5 . C6 . 1.344(5) yes
C5 . H51 . 0.934 no
C6 . N7 . 1.399(4) yes
C6 . H61 . 0.931 no
N7 . C8 . 1.442(4) yes
C8 . C9 . 1.405(6) yes
C8 . C3 . 1.405(6) yes
C9 . C10 . 1.399(6) yes
C9 . C7 . 1.512(7) yes
C10 . C4 . 1.359(9) yes
C10 . H101 . 0.955 no
C11 . C12 . 1.406(5) yes
C11 . C15 . 1.391(5) yes
C12 . C13 . 1.395(6) yes
C12 . C14 . 1.517(6) yes
C13 . C20 . 1.376(7) yes
C13 . H131 . 0.949 no
C14 . C24 . 1.544(9) yes
C14 . C25 . 1.522(7) yes
C14 . H141 . 0.977 no
C15 . C16 . 1.400(5) yes
C15 . C21 . 1.501(6) yes
C16 . C20 . 1.371(7) yes
C16 . H161 . 0.934 no
C3 . C1 . 1.501(7) yes
C3 . C2 . 1.403(7) yes
C21 . C22 . 1.519(10) yes
C21 . C23 . 1.447(10) yes
C21 . H211 . 0.974 no
C20 . H201 . 0.938 no
C1 . C19 . 1.521(8) yes
C1 . C18 . 1.532(7) yes
C1 . H11 . 0.979 no
C7 . C17 . 1.529(8) yes
C7 . C26 . 1.542(9) yes
C7 . H71 . 0.995 no
C2 . C4 . 1.370(10) yes
C2 . H21 . 0.945 no
C17 . H171 . 0.966 no
C17 . H172 . 0.980 no
C17 . H173 . 0.975 no
C19 . H193 . 0.959 no
C19 . H192 . 0.958 no
C19 . H191 . 0.954 no
C4 . H41 . 0.951 no
C24 . H241 . 0.966 no
C24 . H242 . 0.974 no
C24 . H243 . 0.960 no
C18 . H181 . 0.972 no
C18 . H182 . 0.966 no
C18 . H183 . 0.964 no
C25 . H251 . 0.971 no
C25 . H252 . 0.963 no
C25 . H253 . 0.959 no
C22 . H221 . 0.963 no
C22 . H222 . 0.967 no
C22 . H223 . 0.973 no
C23 . H231 . 0.956 no
C23 . H232 . 0.970 no
C23 . H233 . 0.963 no
C26 . H261 . 0.967 no
C26 . H262 . 0.968 no
C26 . H263 . 0.962 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
Br2 . Hg1 . B3 . 169.04(10) yes
Hg1 . B3 . N4 . 127.0(2) yes
Hg1 . B3 . N7 . 127.1(2) yes
N4 . B3 . N7 . 105.4(3) yes
B3 . N4 . C5 . 108.4(3) yes
B3 . N4 . C11 . 131.9(3) yes
C5 . N4 . C11 . 119.8(3) yes
N4 . C5 . C6 . 108.7(3) yes
N4 . C5 . H51 . 126.2 no
C6 . C5 . H51 . 125.2 no
C5 . C6 . N7 . 109.3(3) yes
C5 . C6 . H61 . 124.8 no
N7 . C6 . H61 . 125.9 no
C6 . N7 . B3 . 108.2(3) yes
C6 . N7 . C8 . 120.8(3) yes
B3 . N7 . C8 . 131.0(3) yes
N7 . C8 . C9 . 118.3(4) yes
N7 . C8 . C3 . 118.9(4) yes
C9 . C8 . C3 . 122.8(4) yes
C8 . C9 . C10 . 116.8(5) yes
C8 . C9 . C7 . 122.2(4) yes
C10 . C9 . C7 . 121.0(5) yes
C9 . C10 . C4 . 121.7(5) yes
C9 . C10 . H101 . 118.5 no
C4 . C10 . H101 . 119.7 no
N4 . C11 . C12 . 117.9(3) yes
N4 . C11 . C15 . 119.8(3) yes
C12 . C11 . C15 . 122.3(3) yes
C11 . C12 . C13 . 117.4(4) yes
C11 . C12 . C14 . 122.5(3) yes
C13 . C12 . C14 . 120.0(4) yes
C12 . C13 . C20 . 121.3(4) yes
C12 . C13 . H131 . 120.3 no
C20 . C13 . H131 . 118.5 no
C12 . C14 . C24 . 109.5(4) yes
C12 . C14 . C25 . 113.8(5) yes
C24 . C14 . C25 . 110.2(5) yes
C12 . C14 . H141 . 107.8 no
C24 . C14 . H141 . 106.7 no
C25 . C14 . H141 . 108.6 no
C11 . C15 . C16 . 117.4(4) yes
C11 . C15 . C21 . 121.7(3) yes
C16 . C15 . C21 . 121.0(4) yes
C15 . C16 . C20 . 121.5(4) yes
C15 . C16 . H161 . 119.1 no
C20 . C16 . H161 . 119.3 no
C8 . C3 . C1 . 122.0(4) yes
C8 . C3 . C2 . 116.4(5) yes
C1 . C3 . C2 . 121.6(4) yes
C15 . C21 . C22 . 112.2(5) yes
C15 . C21 . C23 . 112.3(6) yes
C22 . C21 . C23 . 109.5(8) yes
C15 . C21 . H211 . 109.5 no
C22 . C21 . H211 . 105.3 no
C23 . C21 . H211 . 107.6 no
C13 . C20 . C16 . 120.0(4) yes
C13 . C20 . H201 . 119.7 no
C16 . C20 . H201 . 120.2 no
C3 . C1 . C19 . 111.6(4) yes
C3 . C1 . C18 . 112.9(5) yes
C19 . C1 . C18 . 109.0(5) yes
C3 . C1 . H11 . 108.0 no
C19 . C1 . H11 . 107.7 no
C18 . C1 . H11 . 107.4 no
C9 . C7 . C17 . 114.7(5) yes
C9 . C7 . C26 . 110.3(5) yes
C17 . C7 . C26 . 109.0(5) yes
C9 . C7 . H71 . 107.6 no
C17 . C7 . H71 . 107.2 no
C26 . C7 . H71 . 107.7 no
C3 . C2 . C4 . 121.6(5) yes
C3 . C2 . H21 . 119.3 no
C4 . C2 . H21 . 119.0 no
C7 . C17 . H171 . 110.0 no
C7 . C17 . H172 . 108.0 no
H171 . C17 . H172 . 110.3 no
C7 . C17 . H173 . 108.9 no
H171 . C17 . H173 . 110.2 no
H172 . C17 . H173 . 109.5 no
C1 . C19 . H193 . 109.3 no
C1 . C19 . H192 . 107.4 no
H193 . C19 . H192 . 110.1 no
C1 . C19 . H191 . 108.9 no
H193 . C19 . H191 . 111.0 no
H192 . C19 . H191 . 110.2 no
C2 . C4 . C10 . 120.6(4) yes
C2 . C4 . H41 . 119.6 no
C10 . C4 . H41 . 119.8 no
C14 . C24 . H241 . 108.8 no
C14 . C24 . H242 . 109.8 no
H241 . C24 . H242 . 111.0 no
C14 . C24 . H243 . 106.8 no
H241 . C24 . H243 . 109.5 no
H242 . C24 . H243 . 110.8 no
C1 . C18 . H181 . 106.5 no
C1 . C18 . H182 . 108.3 no
H181 . C18 . H182 . 110.7 no
C1 . C18 . H183 . 109.6 no
H181 . C18 . H183 . 110.7 no
H182 . C18 . H183 . 110.9 no
C14 . C25 . H251 . 109.3 no
C14 . C25 . H252 . 107.4 no
H251 . C25 . H252 . 109.1 no
C14 . C25 . H253 . 109.3 no
H251 . C25 . H253 . 110.5 no
H252 . C25 . H253 . 111.1 no
C21 . C22 . H221 . 111.0 no
C21 . C22 . H222 . 105.8 no
H221 . C22 . H222 . 109.4 no
C21 . C22 . H223 . 109.8 no
H221 . C22 . H223 . 109.9 no
H222 . C22 . H223 . 110.8 no
C21 . C23 . H231 . 110.7 no
C21 . C23 . H232 . 106.0 no
H231 . C23 . H232 . 110.2 no
C21 . C23 . H233 . 109.5 no
H231 . C23 . H233 . 110.6 no
H232 . C23 . H233 . 109.8 no
C7 . C26 . H261 . 109.9 no
C7 . C26 . H262 . 107.5 no
H261 . C26 . H262 . 110.0 no
C7 . C26 . H263 . 109.8 no
H261 . C26 . H263 . 109.5 no
H262 . C26 . H263 . 110.1 no
_database_code_depnum_ccdc_archive 'CCDC 968284'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_ADS179

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105 107. 
;
_refine_special_details          
; 
H atoms were placed geometrically with reference to a fourier 
difference map and refined in a riding model. Disordered isopropyl groups 
were refined in a split atom model with restraints applied to their
Uij's and bond lengths. The 2nd molecule was modelled in a split atom model
with half occupancies for the B and Ga atoms with restrains applied to the
B-N bond lengths.  
;
_cell_length_a                   12.88590(9)
_cell_length_b                   20.35542(13)
_cell_length_c                   40.3562(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10585.36(13)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c m '
_symmetry_space_group_name_Hall  '-P 2c 2b'
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
-x,-y,z+1/2
x,y,-z+1/2
x,-y+1/2,-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 0.0181 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'
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'
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'
Ga -1.2846 0.7763 15.2354 3.0669 6.7006 0.2412 4.3591 10.7805 2.9623 61.4135
1.7189 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Hg -4.2923 7.6849 20.6809 0.5450 19.0417 8.4484 21.6575 1.5729 5.9676 38.3246
12.6089 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
K 0.3868 1.0657 8.2186 12.7949 7.4398 0.7748 1.0519 213.1870 0.8659 41.6841
1.4228 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            8


_chemical_formula_sum            'C52 H72 B1 Ga1 Hg1 N4'
_chemical_formula_moiety         'C52 H72 B1 Ga1 Hg1 N4'
_chemical_compound_source        ?
_chemical_formula_weight         1034.29


_cell_measurement_reflns_used    97291
_cell_measurement_theta_min      3
_cell_measurement_theta_max      77
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_min          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.400

_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             4224
_exptl_absorpt_coefficient_mu    6.004

# Sheldrick geometric approximatio 0.30 0.30 
# No experimental values of Tmin/max available 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.30
_exptl_absorpt_correction_T_max  0.30
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω

_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_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            212566
_reflns_number_total             11301
_diffrn_reflns_av_R_equivalents  0.044


_diffrn_reflns_theta_min         3.430
_diffrn_reflns_theta_max         76.773
_diffrn_measured_fraction_theta_max 0.997

_diffrn_reflns_theta_full        76.773
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       45
_reflns_limit_h_min              0
_reflns_limit_h_max              16
_reflns_limit_k_min              0
_reflns_limit_k_max              25
_reflns_limit_l_min              0
_reflns_limit_l_max              50

_oxford_diffrn_Wilson_B_factor   3.04
_oxford_diffrn_Wilson_scale      1.02

_atom_sites_solution_primary     Direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -1.42
_refine_diff_density_max         3.27


# 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         10732
_refine_ls_number_restraints     243
_refine_ls_number_parameters     674
_oxford_refine_ls_R_factor_ref   0.0467
_refine_ls_wR_factor_ref         0.0484
_refine_ls_goodness_of_fit_ref   1.0243
_refine_ls_shift/su_max          0.0398057
_refine_ls_shift/su_mean         0.0000968


# The values computed from all data 
_oxford_reflns_number_all        11252
_refine_ls_R_factor_all          0.0486
_refine_ls_wR_factor_all         0.0490

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                10885
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_gt          0.0485

_chemical_absolute_configuration .


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    none
_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: 
 13.1 7.65 10.8 4.42 
;

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



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
Hg1 Hg 0.322358(11) 0.569444(8) 0.7500 0.0397 1.0000 Uani S T . . . .
Hg2 Hg 0.761065(19) 0.760338(12) 0.510520(6) 0.0417 0.5000 Uani . U . . . .
Ga1 Ga 0.51227(4) 0.55087(3) 0.7500 0.0506 1.0000 Uani S T . . . .
Ga2 Ga 0.75936(7) 0.77401(5) 0.54689(2) 0.0508 0.5000 Uani D U . . . .
B1 B 0.1605(4) 0.5870(2) 0.7500 0.0358 1.0000 Uani S T . . . .
B2 B 0.7687(5) 0.7893(4) 0.5629(2) 0.0504 0.5000 Uani D U . . . .
N1 N 0.1062(2) 0.64892(15) 0.7500 0.0334 1.0000 Uani S T . . . .
N2 N 0.0778(2) 0.54008(16) 0.7500 0.0426 1.0000 Uani S T . . . .
N3 N 0.61491(19) 0.54294(14) 0.78196(7) 0.0479 1.0000 Uani . . . . . .
N4 N 0.6850(2) 0.82188(14) 0.57772(7) 0.0557 1.0000 Uani D U . . . .
N5 N 0.8522(3) 0.76967(13) 0.58219(7) 0.0539 1.0000 Uani D U . . . .
C1 C -0.0003(3) 0.6376(2) 0.750000(7) 0.0429 1.0000 Uani S T . . . .
C2 C -0.0171(3) 0.5730(2) 0.750000(7) 0.0506 1.0000 Uani S T . . . .
C3 C 0.1487(3) 0.71385(19) 0.7500 0.0375 1.0000 Uani S T . . . .
C4 C 0.1702(3) 0.74402(18) 0.71983(8) 0.0530 1.0000 Uani . . . . . .
C5 C 0.2137(4) 0.8070(2) 0.72054(11) 0.0745 1.0000 Uani . . . . . .
C6 C 0.2339(6) 0.8371(3) 0.750000(7) 0.0777 1.0000 Uani S T . . . .
C7 C 0.1478(4) 0.7098(2) 0.68695(9) 0.0728 1.0000 Uani . . . . . .
C8 C 0.2480(6) 0.6857(3) 0.67134(12) 0.1048 1.0000 Uani . . . . . .
C9 C 0.0915(6) 0.7536(4) 0.66298(14) 0.1176 1.0000 Uani . . . . . .
C10 C 0.0848(4) 0.4691(2) 0.7500 0.0570 1.0000 Uani DS TU . . . .
C11 C 0.0902(5) 0.43665(18) 0.72009(13) 0.0877 1.0000 Uani D U . . . .
C12 C 0.1002(5) 0.3683(2) 0.72063(15) 0.1076 1.0000 Uani D U . . . .
C13 C 0.1061(7) 0.3355(3) 0.750000(7) 0.1049 1.0000 Uani DS TU . . . .
C14 C 0.0480(8) 0.4692(5) 0.6899(2) 0.0852 0.5000 Uani D U . 1 1 .
C15 C 0.1469(10) 0.4729(7) 0.6697(3) 0.1023 0.5000 Uani D U . 1 1 .
C16 C -0.0419(10) 0.4362(5) 0.6731(3) 0.0979 0.5000 Uani D U . 1 1 .
C17 C 0.7117(2) 0.5362(2) 0.76660(8) 0.0516 1.0000 Uani . . . . . .
C18 C 0.6120(3) 0.5599(2) 0.81632(9) 0.0571 1.0000 Uani . . . . . .
C19 C 0.6222(5) 0.6262(2) 0.82558(12) 0.0939 1.0000 Uani D U . . . .
C20 C 0.6149(6) 0.6428(3) 0.85895(13) 0.1181 1.0000 Uani . . . . . .
C21 C 0.5984(5) 0.5956(3) 0.88258(13) 0.1032 1.0000 Uani . . . . . .
C22 C 0.5907(4) 0.5310(3) 0.87361(12) 0.0835 1.0000 Uani . . . . . .
C23 C 0.5980(3) 0.51202(19) 0.84039(10) 0.0646 1.0000 Uani D U . . . .
C24 C 0.6127(9) 0.6819(5) 0.7990(3) 0.0942 0.5000 Uani D U . 3 1 .
C25 C 0.6997(12) 0.7332(6) 0.8031(3) 0.1081 0.5000 Uani D U . 3 1 .
C26 C 0.5113(10) 0.7220(6) 0.7942(3) 0.1070 0.5000 Uani D U . 3 1 .
C27 C 0.5723(9) 0.4414(4) 0.8296(3) 0.0840 0.5000 Uani D U . 2 1 .
C28 C 0.6107(12) 0.3839(6) 0.8507(3) 0.0993 0.5000 Uani D U . 2 1 .
C29 C 0.4578(10) 0.4266(6) 0.8224(4) 0.0986 0.5000 Uani D U . 2 1 .
C30 C 0.7269(4) 0.82768(18) 0.60907(11) 0.0675 1.0000 Uani . . . . . .
C31 C 0.8202(4) 0.79836(18) 0.61166(11) 0.0669 1.0000 Uani . . . . . .
C32 C 0.5928(3) 0.85508(17) 0.56764(8) 0.0536 1.0000 Uani . . . . . .
C33 C 0.5969(3) 0.92240(18) 0.55978(10) 0.0601 1.0000 Uani . . . . . .
C34 C 0.5082(4) 0.9520(2) 0.54789(11) 0.0721 1.0000 Uani . . . . . .
C35 C 0.4177(4) 0.9173(3) 0.54363(13) 0.0858 1.0000 Uani . . . . . .
C36 C 0.4141(4) 0.8511(3) 0.55145(12) 0.0863 1.0000 Uani . . . . . .
C37 C 0.5014(4) 0.8185(2) 0.56352(9) 0.0677 1.0000 Uani . . . . . .
C38 C 0.6975(4) 0.9609(2) 0.56322(13) 0.0725 1.0000 Uani . U . . . .
C39 C 0.7414(6) 0.9781(4) 0.52955(18) 0.1235 1.0000 Uani . U . . . .
C40 C 0.6833(5) 1.0226(3) 0.58425(19) 0.1026 1.0000 Uani . . . . . .
C41 C 0.4943(4) 0.7461(2) 0.57234(10) 0.0768 1.0000 Uani . . . . . .
C42 C 0.4146(5) 0.7336(3) 0.59939(12) 0.0945 1.0000 Uani . . . . . .
C43 C 0.4704(6) 0.7036(3) 0.54174(12) 0.1008 1.0000 Uani . . . . . .
C44 C 0.9505(4) 0.73956(17) 0.57769(10) 0.0612 1.0000 Uani . . . . . .
C45 C 0.9622(4) 0.6720(2) 0.58345(14) 0.0839 1.0000 Uani D U . . . .
C46 C 1.0597(5) 0.6444(2) 0.57771(19) 0.1105 1.0000 Uani . . . . . .
C47 C 1.1407(5) 0.6803(3) 0.5664(2) 0.1140 1.0000 Uani . . . . . .
C48 C 1.1279(5) 0.7459(3) 0.56014(15) 0.0886 1.0000 Uani . . . . . .
C49 C 1.0322(4) 0.7766(2) 0.56591(12) 0.0688 1.0000 Uani . . . . . .
C50 C 0.8775(11) 0.6337(7) 0.6017(3) 0.1023 0.5000 Uani D U . 4 1 .
C51 C 0.8490(15) 0.5740(6) 0.5809(5) 0.1226 0.5000 Uani D U . 4 1 .
C52 C 0.8917(13) 0.6126(7) 0.6380(3) 0.1177 0.5000 Uani D U . 4 1 .
C53 C 1.0215(4) 0.8493(2) 0.55857(14) 0.0828 1.0000 Uani . . . . . .
C54 C 1.0982(6) 0.8887(3) 0.57913(19) 0.1127 1.0000 Uani . . . . . .
C55 C 1.0345(7) 0.8643(4) 0.52241(17) 0.1206 1.0000 Uani . . . . . .
C141 C 0.1099(9) 0.4752(5) 0.6870(2) 0.0935 0.5000 Uani D U . 1 2 .
C151 C 0.2210(10) 0.4777(6) 0.6725(3) 0.0986 0.5000 Uani D U . 1 2 .
C161 C 0.0424(12) 0.4511(5) 0.6582(3) 0.0999 0.5000 Uani D U . 1 2 .
C241 C 0.6641(8) 0.6777(5) 0.8015(3) 0.0916 0.5000 Uani D U . 3 2 .
C251 C 0.7783(9) 0.6954(6) 0.8083(3) 0.0980 0.5000 Uani D U . 3 2 .
C261 C 0.5874(11) 0.7350(5) 0.8066(3) 0.1045 0.5000 Uani D U . 3 2 .
C271 C 0.6071(7) 0.4405(4) 0.8322(3) 0.0702 0.5000 Uani D U . 2 2 .
C281 C 0.6823(9) 0.4064(6) 0.8554(3) 0.0849 0.5000 Uani D U . 2 2 .
C291 C 0.4985(9) 0.4139(6) 0.8376(4) 0.0890 0.5000 Uani D U . 2 2 .
C501 C 0.8702(9) 0.6285(5) 0.5915(2) 0.0770 0.5000 Uani D U . 4 2 .
C511 C 0.8360(10) 0.5885(4) 0.5613(3) 0.0830 0.5000 Uani D U . 4 2 .
C521 C 0.9016(11) 0.5820(4) 0.6192(3) 0.0853 0.5000 Uani D U . 4 2 .
H11 H -0.0519 0.6709 0.7500 0.0487 1.0000 Uiso RS . . . . .
H21 H -0.0836 0.5528 0.7500 0.0553 1.0000 Uiso RS . . . . .
H51 H 0.2292 0.8287 0.7003 0.0870 1.0000 Uiso R . . . . .
H61 H 0.2628 0.8801 0.7500 0.0887 1.0000 Uiso RS . . . . .
H71 H 0.1056 0.6725 0.6913 0.0854 1.0000 Uiso R . . . . .
H81 H 0.2343 0.6638 0.6510 0.1181 1.0000 Uiso R . . . . .
H82 H 0.2817 0.6563 0.6861 0.1181 1.0000 Uiso R . . . . .
H83 H 0.2916 0.7225 0.6673 0.1181 1.0000 Uiso R . . . . .
H91 H 0.0785 0.7310 0.6428 0.1353 1.0000 Uiso R . . . . .
H92 H 0.0275 0.7666 0.6726 0.1353 1.0000 Uiso R . . . . .
H93 H 0.1327 0.7913 0.6587 0.1353 1.0000 Uiso R . . . . .
H121 H 0.1018 0.3441 0.7005 0.1383 1.0000 Uiso R . . . . .
H131 H 0.1154 0.2892 0.7500 0.1216 1.0000 Uiso RS . . . . .
H141 H 0.0287 0.5129 0.6954 0.1078 0.5000 Uiso R . . 1 1 .
H151 H 0.1325 0.4932 0.6490 0.1222 0.5000 Uiso R . . 1 1 .
H152 H 0.1979 0.4976 0.6812 0.1222 0.5000 Uiso R . . 1 1 .
H153 H 0.1720 0.4296 0.6660 0.1222 0.5000 Uiso R . . 1 1 .
H161 H -0.0610 0.4600 0.6538 0.1108 0.5000 Uiso R . . 1 1 .
H162 H -0.0984 0.4355 0.6882 0.1108 0.5000 Uiso R . . 1 1 .
H163 H -0.0241 0.3925 0.6672 0.1108 0.5000 Uiso R . . 1 1 .
H171 H 0.7737 0.5318 0.7791 0.0605 1.0000 Uiso R . . . . .
H201 H 0.6219 0.6874 0.8655 0.1394 1.0000 Uiso R . . . . .
H211 H 0.5935 0.6075 0.9053 0.1202 1.0000 Uiso R . . . . .
H221 H 0.5791 0.4984 0.8901 0.0984 1.0000 Uiso R . . . . .
H241 H 0.6249 0.6619 0.7781 0.1111 0.5000 Uiso R . . 3 1 .
H251 H 0.6928 0.7670 0.7871 0.1291 0.5000 Uiso R . . 3 1 .
H252 H 0.6955 0.7516 0.8247 0.1291 0.5000 Uiso R . . 3 1 .
H253 H 0.7649 0.7121 0.8005 0.1291 0.5000 Uiso R . . 3 1 .
H261 H 0.5198 0.7539 0.7773 0.1129 0.5000 Uiso R . . 3 1 .
H262 H 0.4954 0.7433 0.8145 0.1129 0.5000 Uiso R . . 3 1 .
H263 H 0.4563 0.6931 0.7885 0.1129 0.5000 Uiso R . . 3 1 .
H271 H 0.6053 0.4362 0.8087 0.0896 0.5000 Uiso R . . 2 1 .
H281 H 0.5914 0.3426 0.8417 0.1078 0.5000 Uiso R . . 2 1 .
H282 H 0.5828 0.3880 0.8724 0.1078 0.5000 Uiso R . . 2 1 .
H283 H 0.6842 0.3869 0.8517 0.1078 0.5000 Uiso R . . 2 1 .
H291 H 0.4475 0.3824 0.8156 0.0975 0.5000 Uiso R . . 2 1 .
H292 H 0.4200 0.4346 0.8422 0.0975 0.5000 Uiso R . . 2 1 .
H293 H 0.4342 0.4554 0.8055 0.0975 0.5000 Uiso R . . 2 1 .
H301 H 0.6933 0.8497 0.6268 0.0809 1.0000 Uiso R . . . . .
H311 H 0.8604 0.7974 0.6314 0.0811 1.0000 Uiso R . . . . .
H341 H 0.5107 0.9973 0.5423 0.0845 1.0000 Uiso R . . . . .
H351 H 0.3572 0.9388 0.5357 0.0980 1.0000 Uiso R . . . . .
H361 H 0.3516 0.8271 0.5485 0.0989 1.0000 Uiso R . . . . .
H381 H 0.7463 0.9336 0.5743 0.0908 1.0000 Uiso R . . . . .
H391 H 0.8048 1.0015 0.5318 0.1401 1.0000 Uiso R . . . . .
H392 H 0.6925 1.0044 0.5180 0.1401 1.0000 Uiso R . . . . .
H393 H 0.7533 0.9387 0.5175 0.1401 1.0000 Uiso R . . . . .
H401 H 0.7468 1.0459 0.5864 0.1255 1.0000 Uiso R . . . . .
H402 H 0.6587 1.0105 0.6056 0.1255 1.0000 Uiso R . . . . .
H403 H 0.6335 1.0498 0.5736 0.1255 1.0000 Uiso R . . . . .
H411 H 0.5601 0.7328 0.5806 0.0914 1.0000 Uiso R . . . . .
H421 H 0.4114 0.6884 0.6051 0.1096 1.0000 Uiso R . . . . .
H422 H 0.4324 0.7587 0.6184 0.1096 1.0000 Uiso R . . . . .
H423 H 0.3489 0.7475 0.5913 0.1096 1.0000 Uiso R . . . . .
H431 H 0.4683 0.6585 0.5477 0.1154 1.0000 Uiso R . . . . .
H432 H 0.5218 0.7102 0.5252 0.1154 1.0000 Uiso R . . . . .
H433 H 0.4046 0.7167 0.5334 0.1154 1.0000 Uiso R . . . . .
H461 H 1.0699 0.5989 0.5821 0.1240 1.0000 Uiso R . . . . .
H471 H 1.2057 0.6600 0.5621 0.1297 1.0000 Uiso R . . . . .
H481 H 1.1841 0.7715 0.5521 0.1034 1.0000 Uiso R . . . . .
H501 H 0.8185 0.6617 0.6018 0.1190 0.5000 Uiso R . . 4 1 .
H511 H 0.7961 0.5485 0.5910 0.1375 0.5000 Uiso R . . 4 1 .
H512 H 0.9085 0.5473 0.5773 0.1375 0.5000 Uiso R . . 4 1 .
H513 H 0.8248 0.5904 0.5602 0.1375 0.5000 Uiso R . . 4 1 .
H521 H 0.8325 0.5892 0.6456 0.1320 0.5000 Uiso R . . 4 1 .
H522 H 0.9017 0.6506 0.6513 0.1320 0.5000 Uiso R . . 4 1 .
H523 H 0.9512 0.5852 0.6394 0.1320 0.5000 Uiso R . . 4 1 .
H531 H 0.9537 0.8625 0.5650 0.0984 1.0000 Uiso R . . . . .
H541 H 1.0908 0.9343 0.5747 0.1335 1.0000 Uiso R . . . . .
H542 H 1.0865 0.8807 0.6020 0.1335 1.0000 Uiso R . . . . .
H543 H 1.1663 0.8750 0.5734 0.1335 1.0000 Uiso R . . . . .
H551 H 1.0265 0.9100 0.5184 0.1375 1.0000 Uiso R . . . . .
H552 H 1.1018 0.8507 0.5157 0.1375 1.0000 Uiso R . . . . .
H553 H 0.9837 0.8406 0.5102 0.1375 1.0000 Uiso R . . . . .
H1411 H 0.0907 0.5195 0.6911 0.1107 0.5000 Uiso R . . 1 2 .
H1511 H 0.2223 0.5016 0.6523 0.1181 0.5000 Uiso R . . 1 2 .
H1512 H 0.2643 0.4989 0.6883 0.1181 0.5000 Uiso R . . 1 2 .
H1513 H 0.2456 0.4343 0.6688 0.1181 0.5000 Uiso R . . 1 2 .
H1611 H 0.0578 0.4753 0.6387 0.1170 0.5000 Uiso R . . 1 2 .
H1612 H -0.0282 0.4577 0.6641 0.1170 0.5000 Uiso R . . 1 2 .
H1613 H 0.0541 0.4057 0.6542 0.1170 0.5000 Uiso R . . 1 2 .
H2411 H 0.6567 0.6619 0.7795 0.1071 0.5000 Uiso R . . 3 2 .
H2511 H 0.8006 0.7273 0.7927 0.1089 0.5000 Uiso R . . 3 2 .
H2512 H 0.7846 0.7128 0.8301 0.1089 0.5000 Uiso R . . 3 2 .
H2513 H 0.8202 0.6572 0.8064 0.1089 0.5000 Uiso R . . 3 2 .
H2611 H 0.6040 0.7709 0.7925 0.1141 0.5000 Uiso R . . 3 2 .
H2612 H 0.5919 0.7485 0.8291 0.1141 0.5000 Uiso R . . 3 2 .
H2613 H 0.5189 0.7204 0.8020 0.1141 0.5000 Uiso R . . 3 2 .
H2711 H 0.6280 0.4349 0.8098 0.0847 0.5000 Uiso R . . 2 2 .
H2811 H 0.6890 0.3612 0.8499 0.0947 0.5000 Uiso R . . 2 2 .
H2812 H 0.6574 0.4104 0.8774 0.0947 0.5000 Uiso R . . 2 2 .
H2813 H 0.7480 0.4272 0.8536 0.0947 0.5000 Uiso R . . 2 2 .
H2911 H 0.4953 0.3682 0.8329 0.0993 0.5000 Uiso R . . 2 2 .
H2912 H 0.4789 0.4213 0.8600 0.0993 0.5000 Uiso R . . 2 2 .
H2913 H 0.4525 0.4369 0.8233 0.0993 0.5000 Uiso R . . 2 2 .
H5011 H 0.8143 0.6554 0.5987 0.0949 0.5000 Uiso R . . 4 2 .
H5111 H 0.7771 0.5625 0.5666 0.0934 0.5000 Uiso R . . 4 2 .
H5112 H 0.8918 0.5607 0.5549 0.0934 0.5000 Uiso R . . 4 2 .
H5113 H 0.8194 0.6172 0.5435 0.0934 0.5000 Uiso R . . 4 2 .
H5211 H 0.8443 0.5549 0.6250 0.1013 0.5000 Uiso R . . 4 2 .
H5212 H 0.9234 0.6061 0.6381 0.1013 0.5000 Uiso R . . 4 2 .
H5213 H 0.9571 0.5553 0.6116 0.1013 0.5000 Uiso R . . 4 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.2947(16)
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
Hg1 . Ga1 . 2.4762(5) yes
Hg1 . B1 . 2.117(5) yes
Hg2 . B2 7_566 3.134(8) yes
Hg2 . Ga2 7_566 2.4200(10) yes
Hg2 . B2 . 2.198(8) yes
Ga1 . N3 6_556 1.855(3) yes
Ga1 . N3 . 1.855(3) yes
Ga2 . N4 . 1.848(3) yes
Ga2 . N5 . 1.863(3) yes
B1 . N1 . 1.442(5) yes
B1 . N2 . 1.430(5) yes
B2 . N4 . 1.399(7) yes
B2 . N5 . 1.386(7) yes
N1 . C1 . 1.391(5) yes
N1 . C3 . 1.431(5) yes
N2 . C2 . 1.395(5) yes
N2 . C10 . 1.449(5) yes
N3 . C17 . 1.399(4) yes
N3 . C18 . 1.429(5) yes
N4 . C30 . 1.381(5) yes
N4 . C32 . 1.427(5) yes
N5 . C31 . 1.388(5) yes
N5 . C44 . 1.419(5) yes
C1 . C2 . 1.333(6) yes
C1 . H11 . 0.950 no
C2 . H21 . 0.950 no
C3 . C4 6_556 1.391(4) yes
C3 . C4 . 1.391(4) yes
C4 . C5 . 1.400(5) yes
C4 . C7 . 1.526(5) yes
C5 . C6 . 1.363(5) yes
C5 . H51 . 0.950 no
C6 . H61 . 0.950 no
C7 . C8 . 1.518(8) yes
C7 . C9 . 1.502(8) yes
C7 . H71 . 0.950 no
C8 . H81 . 0.950 no
C8 . H82 . 0.950 no
C8 . H83 . 0.950 no
C9 . H91 . 0.950 no
C9 . H92 . 0.950 no
C9 . H93 . 0.950 no
C10 . C11 6_556 1.377(5) yes
C10 . C11 . 1.377(5) yes
C11 . C12 . 1.397(5) yes
C11 . C14 . 1.491(8) yes
C11 . C12 . 1.397(5) yes
C11 . C141 . 1.569(9) yes
C12 . C13 . 1.363(6) yes
C12 . H121 . 0.950 no
C13 . H131 . 0.950 no
C14 . C15 . 1.514(9) yes
C14 . C16 . 1.499(9) yes
C14 . H141 . 0.950 no
C15 . H151 . 0.950 no
C15 . H152 . 0.950 no
C15 . H153 . 0.950 no
C16 . H161 . 0.950 no
C16 . H162 . 0.950 no
C16 . H163 . 0.950 no
C17 . C17 6_556 1.340(7) yes
C17 . H171 . 0.950 no
C18 . C19 . 1.407(6) yes
C18 . C23 . 1.388(5) yes
C19 . C20 . 1.392(7) yes
C19 . C24 . 1.565(8) yes
C19 . C20 . 1.392(7) yes
C19 . C241 . 1.528(8) yes
C20 . C21 . 1.369(8) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.369(8) yes
C21 . H211 . 0.950 no
C22 . C23 . 1.398(6) yes
C22 . H221 . 0.950 no
C23 . C27 . 1.538(8) yes
C23 . C271 . 1.498(8) yes
C24 . C25 . 1.541(9) yes
C24 . C26 . 1.553(9) yes
C24 . H241 . 0.950 no
C25 . H251 . 0.950 no
C25 . H252 . 0.950 no
C25 . H253 . 0.950 no
C26 . H261 . 0.950 no
C26 . H262 . 0.950 no
C26 . H263 . 0.950 no
C27 . C28 . 1.531(9) yes
C27 . C29 . 1.533(9) yes
C27 . H271 . 0.950 no
C28 . H281 . 0.950 no
C28 . H282 . 0.950 no
C28 . H283 . 0.950 no
C29 . H291 . 0.950 no
C29 . H292 . 0.950 no
C29 . H293 . 0.950 no
C30 . C31 . 1.345(6) yes
C30 . H301 . 0.950 no
C31 . H311 . 0.950 no
C32 . C33 . 1.408(5) yes
C32 . C37 . 1.403(5) yes
C33 . C34 . 1.379(6) yes
C33 . C38 . 1.520(6) yes
C34 . C35 . 1.374(7) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.384(8) yes
C35 . H351 . 0.950 no
C36 . C37 . 1.395(7) yes
C36 . H361 . 0.950 no
C37 . C41 . 1.518(6) yes
C38 . C39 . 1.513(8) yes
C38 . C40 . 1.527(7) yes
C38 . H381 . 0.950 no
C39 . H391 . 0.950 no
C39 . H392 . 0.950 no
C39 . H393 . 0.950 no
C40 . H401 . 0.950 no
C40 . H402 . 0.950 no
C40 . H403 . 0.950 no
C41 . C42 . 1.521(7) yes
C41 . C43 . 1.538(6) yes
C41 . H411 . 0.950 no
C42 . H421 . 0.950 no
C42 . H422 . 0.950 no
C42 . H423 . 0.950 no
C43 . H431 . 0.950 no
C43 . H432 . 0.950 no
C43 . H433 . 0.950 no
C44 . C45 . 1.402(5) yes
C44 . C49 . 1.379(7) yes
C45 . C46 . 1.396(8) yes
C45 . C50 . 1.530(9) yes
C45 . C46 . 1.396(8) yes
C45 . C501 . 1.515(8) yes
C46 . C47 . 1.353(10) yes
C46 . H461 . 0.950 no
C47 . C48 . 1.369(8) yes
C47 . H471 . 0.950 no
C48 . C49 . 1.403(7) yes
C48 . H481 . 0.950 no
C49 . C53 . 1.515(6) yes
C50 . C51 . 1.522(9) yes
C50 . C52 . 1.537(9) yes
C50 . H501 . 0.950 no
C51 . H511 . 0.950 no
C51 . H512 . 0.950 no
C51 . H513 . 0.950 no
C52 . H521 . 0.950 no
C52 . H522 . 0.950 no
C52 . H523 . 0.950 no
C53 . C54 . 1.520(9) yes
C53 . C55 . 1.500(8) yes
C53 . H531 . 0.950 no
C54 . H541 . 0.950 no
C54 . H542 . 0.950 no
C54 . H543 . 0.950 no
C55 . H551 . 0.950 no
C55 . H552 . 0.950 no
C55 . H553 . 0.950 no
C141 . C151 . 1.548(9) yes
C141 . C161 . 1.534(9) yes
C141 . H1411 . 0.950 no
C151 . H1511 . 0.950 no
C151 . H1512 . 0.950 no
C151 . H1513 . 0.950 no
C161 . H1611 . 0.950 no
C161 . H1612 . 0.950 no
C161 . H1613 . 0.950 no
C241 . C251 . 1.541(9) yes
C241 . C261 . 1.542(9) yes
C241 . H2411 . 0.950 no
C251 . H2511 . 0.950 no
C251 . H2512 . 0.950 no
C251 . H2513 . 0.950 no
C261 . H2611 . 0.950 no
C261 . H2612 . 0.950 no
C261 . H2613 . 0.950 no
C271 . C281 . 1.515(9) yes
C271 . C291 . 1.515(9) yes
C271 . H2711 . 0.950 no
C281 . H2811 . 0.950 no
C281 . H2812 . 0.950 no
C281 . H2813 . 0.950 no
C291 . H2911 . 0.950 no
C291 . H2912 . 0.950 no
C291 . H2913 . 0.950 no
C501 . C511 . 1.531(8) yes
C501 . C521 . 1.521(8) yes
C501 . H5011 . 0.950 no
C511 . H5111 . 0.950 no
C511 . H5112 . 0.950 no
C511 . H5113 . 0.950 no
C521 . H5211 . 0.950 no
C521 . H5212 . 0.950 no
C521 . H5213 . 0.950 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
Ga1 . Hg1 . B1 . 179.07(11) yes
B2 7_566 Hg2 . Ga2 7_566 3.08(15) yes
B2 7_566 Hg2 . B2 . 174.6(2) yes
Ga2 7_566 Hg2 . B2 . 177.62(17) yes
N3 6_556 Ga1 . Hg1 . 135.90(8) yes
N3 6_556 Ga1 . N3 . 88.14(15) yes
Hg1 . Ga1 . N3 . 135.90(8) yes
Hg2 7_566 Ga2 . N4 . 143.29(11) yes
Hg2 7_566 Ga2 . N5 . 135.45(11) yes
N4 . Ga2 . N5 . 80.96(15) yes
Hg1 . B1 . N1 . 128.7(3) yes
Hg1 . B1 . N2 . 128.4(3) yes
N1 . B1 . N2 . 102.9(3) yes
Hg2 7_566 B2 . Hg2 . 3.33(6) yes
Hg2 7_566 B2 . N4 . 122.2(4) yes
Hg2 . B2 . N4 . 120.2(4) yes
Hg2 7_566 B2 . N5 . 117.5(4) yes
Hg2 . B2 . N5 . 119.8(4) yes
N4 . B2 . N5 . 119.7(6) yes
B1 . N1 . C1 . 109.5(3) yes
B1 . N1 . C3 . 128.5(3) yes
C1 . N1 . C3 . 122.1(3) yes
B1 . N2 . C2 . 109.4(3) yes
B1 . N2 . C10 . 128.3(3) yes
C2 . N2 . C10 . 122.2(3) yes
Ga1 . N3 . C17 . 109.6(2) yes
Ga1 . N3 . C18 . 129.4(2) yes
C17 . N3 . C18 . 118.5(3) yes
Ga2 . N4 . B2 . 20.6(3) yes
Ga2 . N4 . C30 . 117.4(3) yes
B2 . N4 . C30 . 97.5(4) yes
Ga2 . N4 . C32 . 119.3(2) yes
B2 . N4 . C32 . 138.1(4) yes
C30 . N4 . C32 . 123.2(3) yes
Ga2 . N5 . B2 . 19.8(3) yes
Ga2 . N5 . C31 . 116.4(3) yes
B2 . N5 . C31 . 97.3(4) yes
Ga2 . N5 . C44 . 119.7(2) yes
B2 . N5 . C44 . 138.3(4) yes
C31 . N5 . C44 . 123.9(3) yes
N1 . C1 . C2 . 108.9(4) yes
N1 . C1 . H11 . 124.9 no
C2 . C1 . H11 . 126.2 no
N2 . C2 . C1 . 109.3(3) yes
N2 . C2 . H21 . 125.7 no
C1 . C2 . H21 . 125.0 no
N1 . C3 . C4 6_556 118.9(2) yes
N1 . C3 . C4 . 118.9(2) yes
C4 6_556 C3 . C4 . 122.1(4) yes
C3 . C4 . C5 . 117.8(3) yes
C3 . C4 . C7 . 121.4(3) yes
C5 . C4 . C7 . 120.8(3) yes
C4 . C5 . C6 . 120.4(4) yes
C4 . C5 . H51 . 119.4 no
C6 . C5 . H51 . 120.2 no
C5 . C6 . C5 6_556 121.5(5) yes
C5 . C6 . H61 . 119.2 no
C5 6_556 C6 . H61 . 119.2 no
C4 . C7 . C8 . 110.3(4) yes
C4 . C7 . C9 . 112.3(5) yes
C8 . C7 . C9 . 109.6(4) yes
C4 . C7 . H71 . 108.2 no
C8 . C7 . H71 . 107.8 no
C9 . C7 . H71 . 108.3 no
C7 . C8 . H81 . 110.5 no
C7 . C8 . H82 . 109.3 no
H81 . C8 . H82 . 109.5 no
C7 . C8 . H83 . 108.5 no
H81 . C8 . H83 . 109.5 no
H82 . C8 . H83 . 109.5 no
C7 . C9 . H91 . 110.5 no
C7 . C9 . H92 . 108.8 no
H91 . C9 . H92 . 109.5 no
C7 . C9 . H93 . 109.0 no
H91 . C9 . H93 . 109.5 no
H92 . C9 . H93 . 109.5 no
N2 . C10 . C11 6_556 118.8(2) yes
N2 . C10 . C11 . 118.8(2) yes
C11 6_556 C10 . C11 . 122.4(5) yes
C10 . C11 . C12 . 117.9(5) yes
C10 . C11 . C14 . 119.1(5) yes
C12 . C11 . C14 . 119.3(5) yes
C10 . C11 . C12 . 117.9(5) yes
C10 . C11 . C141 . 121.0(5) yes
C12 . C11 . C141 . 119.7(6) yes
C11 . C12 . C13 . 120.5(5) yes
C11 . C12 . H121 . 120.3 no
C13 . C12 . H121 . 119.2 no
C12 . C13 . C12 6_556 120.8(6) yes
C12 . C13 . H131 . 119.6 no
C12 6_556 C13 . H131 . 119.6 no
C11 . C14 . C15 . 98.8(8) yes
C11 . C14 . C16 . 116.8(8) yes
C15 . C14 . C16 . 115.5(10) yes
C11 . C14 . H141 . 108.6 no
C15 . C14 . H141 . 107.5 no
C16 . C14 . H141 . 108.9 no
C14 . C15 . H151 . 109.2 no
C14 . C15 . H152 . 110.2 no
H151 . C15 . H152 . 109.5 no
C14 . C15 . H153 . 109.0 no
H151 . C15 . H153 . 109.5 no
H152 . C15 . H153 . 109.5 no
C14 . C16 . H161 . 110.0 no
C14 . C16 . H162 . 108.1 no
H161 . C16 . H162 . 109.5 no
C14 . C16 . H163 . 110.3 no
H161 . C16 . H163 . 109.5 no
H162 . C16 . H163 . 109.5 no
N3 . C17 . C17 6_556 116.30(18) yes
N3 . C17 . H171 . 121.5 no
C17 6_556 C17 . H171 . 122.2 no
N3 . C18 . C19 . 119.1(3) yes
N3 . C18 . C23 . 120.9(3) yes
C19 . C18 . C23 . 120.0(4) yes
C18 . C19 . C20 . 118.9(4) yes
C18 . C19 . C24 . 120.4(6) yes
C20 . C19 . C24 . 118.9(6) yes
C18 . C19 . C20 . 118.9(4) yes
C18 . C19 . C241 . 121.5(6) yes
C20 . C19 . C241 . 118.2(6) yes
C19 . C20 . C21 . 121.0(5) yes
C19 . C20 . H201 . 119.6 no
C21 . C20 . H201 . 119.4 no
C20 . C21 . C22 . 120.0(4) yes
C20 . C21 . H211 . 120.3 no
C22 . C21 . H211 . 119.7 no
C21 . C22 . C23 . 120.9(5) yes
C21 . C22 . H221 . 119.8 no
C23 . C22 . H221 . 119.3 no
C22 . C23 . C18 . 119.1(4) yes
C22 . C23 . C27 . 121.0(6) yes
C18 . C23 . C27 . 119.0(6) yes
C22 . C23 . C18 . 119.1(4) yes
C22 . C23 . C271 . 119.0(6) yes
C18 . C23 . C271 . 121.3(6) yes
C19 . C24 . C25 . 111.1(8) yes
C19 . C24 . C26 . 122.1(8) yes
C25 . C24 . C26 . 105.6(10) yes
C19 . C24 . H241 . 106.6 no
C25 . C24 . H241 . 105.4 no
C26 . C24 . H241 . 104.7 no
C24 . C25 . H251 . 110.4 no
C24 . C25 . H252 . 109.0 no
H251 . C25 . H252 . 109.5 no
C24 . C25 . H253 . 109.0 no
H251 . C25 . H253 . 109.5 no
H252 . C25 . H253 . 109.5 no
C24 . C26 . H261 . 110.6 no
C24 . C26 . H262 . 108.3 no
H261 . C26 . H262 . 109.5 no
C24 . C26 . H263 . 109.5 no
H261 . C26 . H263 . 109.5 no
H262 . C26 . H263 . 109.5 no
C23 . C27 . C28 . 119.1(10) yes
C23 . C27 . C29 . 116.4(8) yes
C28 . C27 . C29 . 105.4(10) yes
C23 . C27 . H271 . 105.0 no
C28 . C27 . H271 . 105.4 no
C29 . C27 . H271 . 103.9 no
C27 . C28 . H281 . 112.2 no
C27 . C28 . H282 . 108.9 no
H281 . C28 . H282 . 109.5 no
C27 . C28 . H283 . 107.2 no
H281 . C28 . H283 . 109.5 no
H282 . C28 . H283 . 109.5 no
C27 . C29 . H291 . 112.1 no
C27 . C29 . H292 . 107.5 no
H291 . C29 . H292 . 109.5 no
C27 . C29 . H293 . 108.8 no
H291 . C29 . H293 . 109.5 no
H292 . C29 . H293 . 109.5 no
N4 . C30 . C31 . 112.5(4) yes
N4 . C30 . H301 . 123.5 no
C31 . C30 . H301 . 124.0 no
N5 . C31 . C30 . 112.7(4) yes
N5 . C31 . H311 . 123.1 no
C30 . C31 . H311 . 124.2 no
N4 . C32 . C33 . 119.6(3) yes
N4 . C32 . C37 . 118.8(3) yes
C33 . C32 . C37 . 121.5(4) yes
C32 . C33 . C34 . 118.2(4) yes
C32 . C33 . C38 . 120.9(4) yes
C34 . C33 . C38 . 120.9(4) yes
C33 . C34 . C35 . 121.5(4) yes
C33 . C34 . H341 . 118.6 no
C35 . C34 . H341 . 119.9 no
C34 . C35 . C36 . 120.0(5) yes
C34 . C35 . H351 . 120.1 no
C36 . C35 . H351 . 119.8 no
C35 . C36 . C37 . 121.1(5) yes
C35 . C36 . H361 . 120.1 no
C37 . C36 . H361 . 118.8 no
C32 . C37 . C36 . 117.7(4) yes
C32 . C37 . C41 . 122.6(4) yes
C36 . C37 . C41 . 119.7(4) yes
C33 . C38 . C39 . 110.8(5) yes
C33 . C38 . C40 . 111.9(4) yes
C39 . C38 . C40 . 110.7(5) yes
C33 . C38 . H381 . 107.8 no
C39 . C38 . H381 . 108.1 no
C40 . C38 . H381 . 107.3 no
C38 . C39 . H391 . 110.7 no
C38 . C39 . H392 . 108.9 no
H391 . C39 . H392 . 109.5 no
C38 . C39 . H393 . 108.8 no
H391 . C39 . H393 . 109.5 no
H392 . C39 . H393 . 109.5 no
C38 . C40 . H401 . 111.0 no
C38 . C40 . H402 . 109.3 no
H401 . C40 . H402 . 109.5 no
C38 . C40 . H403 . 108.1 no
H401 . C40 . H403 . 109.5 no
H402 . C40 . H403 . 109.5 no
C37 . C41 . C42 . 111.7(5) yes
C37 . C41 . C43 . 111.7(3) yes
C42 . C41 . C43 . 110.3(4) yes
C37 . C41 . H411 . 107.7 no
C42 . C41 . H411 . 107.6 no
C43 . C41 . H411 . 107.6 no
C41 . C42 . H421 . 111.5 no
C41 . C42 . H422 . 109.1 no
H421 . C42 . H422 . 109.5 no
C41 . C42 . H423 . 107.8 no
H421 . C42 . H423 . 109.5 no
H422 . C42 . H423 . 109.5 no
C41 . C43 . H431 . 110.3 no
C41 . C43 . H432 . 110.2 no
H431 . C43 . H432 . 109.5 no
C41 . C43 . H433 . 107.8 no
H431 . C43 . H433 . 109.5 no
H432 . C43 . H433 . 109.5 no
N5 . C44 . C45 . 119.9(4) yes
N5 . C44 . C49 . 119.3(3) yes
C45 . C44 . C49 . 120.8(4) yes
C44 . C45 . C46 . 117.7(5) yes
C44 . C45 . C50 . 120.2(7) yes
C46 . C45 . C50 . 121.0(7) yes
C44 . C45 . C46 . 117.7(5) yes
C44 . C45 . C501 . 121.6(6) yes
C46 . C45 . C501 . 120.3(6) yes
C45 . C46 . C47 . 122.1(5) yes
C45 . C46 . H461 . 119.1 no
C47 . C46 . H461 . 118.8 no
C46 . C47 . C48 . 119.8(6) yes
C46 . C47 . H471 . 120.4 no
C48 . C47 . H471 . 119.8 no
C47 . C48 . C49 . 120.7(6) yes
C47 . C48 . H481 . 120.5 no
C49 . C48 . H481 . 118.8 no
C48 . C49 . C44 . 118.9(4) yes
C48 . C49 . C53 . 118.9(5) yes
C44 . C49 . C53 . 122.2(4) yes
C45 . C50 . C51 . 108.3(10) yes
C45 . C50 . C52 . 121.0(10) yes
C51 . C50 . C52 . 109.3(13) yes
C45 . C50 . H501 . 105.6 no
C51 . C50 . H501 . 106.8 no
C52 . C50 . H501 . 104.8 no
C50 . C51 . H511 . 111.8 no
C50 . C51 . H512 . 110.2 no
H511 . C51 . H512 . 109.5 no
C50 . C51 . H513 . 106.3 no
H511 . C51 . H513 . 109.5 no
H512 . C51 . H513 . 109.5 no
C50 . C52 . H521 . 110.7 no
C50 . C52 . H522 . 109.1 no
H521 . C52 . H522 . 109.5 no
C50 . C52 . H523 . 108.6 no
H521 . C52 . H523 . 109.5 no
H522 . C52 . H523 . 109.5 no
C49 . C53 . C54 . 110.5(5) yes
C49 . C53 . C55 . 112.2(5) yes
C54 . C53 . C55 . 110.6(5) yes
C49 . C53 . H531 . 107.9 no
C54 . C53 . H531 . 107.5 no
C55 . C53 . H531 . 108.0 no
C53 . C54 . H541 . 110.5 no
C53 . C54 . H542 . 109.7 no
H541 . C54 . H542 . 109.5 no
C53 . C54 . H543 . 108.2 no
H541 . C54 . H543 . 109.5 no
H542 . C54 . H543 . 109.5 no
C53 . C55 . H551 . 110.7 no
C53 . C55 . H552 . 108.8 no
H551 . C55 . H552 . 109.5 no
C53 . C55 . H553 . 108.9 no
H551 . C55 . H553 . 109.5 no
H552 . C55 . H553 . 109.5 no
C11 . C141 . C151 . 119.2(8) yes
C11 . C141 . C161 . 113.2(9) yes
C151 . C141 . C161 . 104.4(10) yes
C11 . C141 . H1411 . 106.6 no
C151 . C141 . H1411 . 105.9 no
C161 . C141 . H1411 . 106.7 no
C141 . C151 . H1511 . 110.9 no
C141 . C151 . H1512 . 107.8 no
H1511 . C151 . H1512 . 109.5 no
C141 . C151 . H1513 . 109.7 no
H1511 . C151 . H1513 . 109.5 no
H1512 . C151 . H1513 . 109.5 no
C141 . C161 . H1611 . 110.1 no
C141 . C161 . H1612 . 107.9 no
H1611 . C161 . H1612 . 109.5 no
C141 . C161 . H1613 . 110.4 no
H1611 . C161 . H1613 . 109.5 no
H1612 . C161 . H1613 . 109.5 no
C19 . C241 . C251 . 112.6(8) yes
C19 . C241 . C261 . 102.0(7) yes
C251 . C241 . C261 . 114.3(11) yes
C19 . C241 . H2411 . 109.1 no
C251 . C241 . H2411 . 110.0 no
C261 . C241 . H2411 . 108.5 no
C241 . C251 . H2511 . 109.3 no
C241 . C251 . H2512 . 109.5 no
H2511 . C251 . H2512 . 109.5 no
C241 . C251 . H2513 . 109.6 no
H2511 . C251 . H2513 . 109.5 no
H2512 . C251 . H2513 . 109.5 no
C241 . C261 . H2611 . 111.0 no
C241 . C261 . H2612 . 107.9 no
H2611 . C261 . H2612 . 109.5 no
C241 . C261 . H2613 . 109.4 no
H2611 . C261 . H2613 . 109.5 no
H2612 . C261 . H2613 . 109.5 no
C23 . C271 . C281 . 111.1(8) yes
C23 . C271 . C291 . 104.1(7) yes
C281 . C271 . C291 . 109.8(10) yes
C23 . C271 . H2711 . 110.4 no
C281 . C271 . H2711 . 110.5 no
C291 . C271 . H2711 . 110.8 no
C271 . C281 . H2811 . 110.9 no
C271 . C281 . H2812 . 108.8 no
H2811 . C281 . H2812 . 109.5 no
C271 . C281 . H2813 . 108.6 no
H2811 . C281 . H2813 . 109.5 no
H2812 . C281 . H2813 . 109.5 no
C271 . C291 . H2911 . 111.1 no
C271 . C291 . H2912 . 109.0 no
H2911 . C291 . H2912 . 109.5 no
C271 . C291 . H2913 . 108.2 no
H2911 . C291 . H2913 . 109.5 no
H2912 . C291 . H2913 . 109.5 no
C45 . C501 . C511 . 111.4(8) yes
C45 . C501 . C521 . 108.3(8) yes
C511 . C501 . C521 . 109.3(8) yes
C45 . C501 . H5011 . 108.9 no
C511 . C501 . H5011 . 109.4 no
C521 . C501 . H5011 . 109.5 no
C501 . C511 . H5111 . 110.2 no
C501 . C511 . H5112 . 108.4 no
H5111 . C511 . H5112 . 109.5 no
C501 . C511 . H5113 . 109.8 no
H5111 . C511 . H5113 . 109.5 no
H5112 . C511 . H5113 . 109.5 no
C501 . C521 . H5211 . 109.5 no
C501 . C521 . H5212 . 110.4 no
H5211 . C521 . H5212 . 109.5 no
C501 . C521 . H5213 . 108.5 no
H5211 . C521 . H5213 . 109.5 no
H5212 . C521 . H5213 . 109.5 no


_database_code_depnum_ccdc_archive 'CCDC 968285'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_ADS_211
_audit_creation_date             11-11-18
_audit_creation_method           CRYSTALS_ver_14.23

_oxford_structure_analysis_title 'ADS_211_A in C2/c'
_chemical_name_systematic        
;
Sn8(B(L)4
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 

H-atoms were placed geometrically and refined in a riding model.
Disordered Dipp (2,6-C6H3(iPr)2) groups were refined in a split atom 
model subject of restraints on the Uij, C-C bond length, phenyl ring
planarity and internal angles. The 5 membered boron containing 
heterocycle (B((R)NCHCHN(R)) was also refined in a split atom model
subject to restaints on the Uij.

Crystals of ADS178 were relatively poor diffractors with an average I/sigma(I)
of 8.7 for all data. 

Disordered solvent of 
crystallisation was modeled using a SQUEEZE model after unsatifactory attempts
to model the disorder.  

The difference map indicated the presence of diffuse electron
density believed to be disordered solvent.  SQUEEZE was used 
leaving a void 
from which the electron density was removed.
;

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.750 0.250 0.000 204 47 ' '
2 0.250 0.250 0.500 204 47 ' '
3 0.250 0.750 0.000 204 47 ' '
4 0.750 0.750 0.500 204 47 ' '



_platon_squeeze_details          
;
 
The discrete Fourier transform of the void region were treated as 
contributions to the A and B parts of the calculated structure factors.




PLATON
PLATON, A Multipurpose Crystallographic Tool, A. L. Spek. Utrecht, 
the Netherlands, 1998.; A. Spek, J. Appl. Cryst. (2003), 36, 7-13.

SQUEEZE
A. Spek, J. Appl. Cryst. (2003), 36, 7-13; 
P. van der Sluis & A. L. Spek, Acta Cryst. (1990). A46, 194-201.

MCE
J. Rohlicek & M. Husak, J. Appl. Cryst. (2007), 40, 600-601.

;




_cell_length_a                   23.2791(3)
_cell_length_b                   15.3252(2)
_cell_length_c                   30.6289(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.7092(10)
_cell_angle_gamma                90
_cell_volume                     10801.1(2)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
x,-y,z+1/2
-x,y,-z+1/2
x+1/2,-y+1/2,z+1/2
-x+1/2,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'
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'
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'
Sn 0.0259 5.4591 19.1889 5.8303 19.1005 0.5031 4.4585 26.8909 2.4663 83.9572
4.7821 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Fe -1.1336 3.1974 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805
1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            8

_chemical_formula_sum            'C52 H72 B2 N4 Sn2.50'
_chemical_formula_moiety         'C52 H72 B2 N4 Sn2.50'
_chemical_compound_source        ?
_chemical_formula_weight         1071.52


_cell_measurement_reflns_used    21868
_cell_measurement_theta_min      1
_cell_measurement_theta_max      1
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_max          0.050

_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4376
_exptl_absorpt_coefficient_mu    9.406

# Sheldrick geometric approximatio 0.62 0.62 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_T_max  0.62
_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

_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_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            17493
_reflns_number_total             11377
_diffrn_reflns_av_R_equivalents  0.046


_diffrn_reflns_theta_min         3.465
_diffrn_reflns_theta_max         76.953
_diffrn_measured_fraction_theta_max 0.994

_diffrn_reflns_theta_full        75.414
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       38
_reflns_limit_h_min              -29
_reflns_limit_h_max              29
_reflns_limit_k_min              0
_reflns_limit_k_max              19
_reflns_limit_l_min              0
_reflns_limit_l_max              38

_oxford_diffrn_Wilson_B_factor   2.37
_oxford_diffrn_Wilson_scale      2.09

_atom_sites_solution_primary     Other
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.66
_refine_diff_density_max         1.70




# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_reflns         9063
_refine_ls_number_restraints     881
_refine_ls_number_parameters     1045
_oxford_refine_ls_R_factor_ref   0.0318
_refine_ls_wR_factor_ref         0.0401
_refine_ls_goodness_of_fit_ref   1.0412
_refine_ls_shift/su_max          0.0037125
_refine_ls_shift/su_mean         0.0001110


# The values computed from all data 
_oxford_reflns_number_all        11334
_refine_ls_R_factor_all          0.0435
_refine_ls_wR_factor_all         0.0492

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                9556
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_gt          0.0412


_chemical_absolute_configuration .


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_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: 
 13.2 -4.59 11.7 
;

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



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
Sn1 Sn 0.435600(17) 0.79144(3) 0.767201(13) 0.0259 0.5000 Uani . . . . . .
Sn2 Sn 0.486710(11) 0.696985(17) 0.705093(9) 0.0299 0.5000 Uani . . . . . .
Sn3 Sn 0.430405(17) 0.82745(3) 0.762344(13) 0.0270 0.5000 Uani . . . . . .
Sn4 Sn 0.456461(10) 0.810260(15) 0.673504(7) 0.0219 0.5000 Uani . . . . . .
Sn5 Sn 0.468001(11) 0.921508(17) 0.708296(8) 0.0292 0.5000 Uani . . . . . .
B1 B 0.4229(2) 0.6569(5) 0.64401(19) 0.0333 0.5000 Uani . U . 2 1 .
B2 B 0.4576(3) 0.9561(5) 0.6352(2) 0.0314 0.5000 Uani . U . 1 1 .
B101 B 0.4101(2) 0.6955(4) 0.63477(18) 0.0299 0.5000 Uani . U . 2 2 .
B102 B 0.4553(3) 0.9254(5) 0.6251(2) 0.0313 0.5000 Uani . U . 1 2 .
N1 N 0.3637(5) 0.6409(6) 0.6476(4) 0.0336 0.5000 Uani . U . 2 1 .
N2 N 0.4295(3) 0.6233(4) 0.6006(2) 0.0322 0.5000 Uani . U . 2 1 .
N3 N 0.5114(8) 0.9710(12) 0.6148(5) 0.0303 0.5000 Uani . U . 1 1 .
N4 N 0.4107(8) 0.9720(9) 0.5964(5) 0.0316 0.5000 Uani . U . 1 2 .
N101 N 0.3544(4) 0.6619(6) 0.6437(4) 0.0323 0.5000 Uani . U . 2 2 .
N102 N 0.4186(3) 0.6511(4) 0.5940(2) 0.0304 0.5000 Uani . U . 2 2 .
N103 N 0.5054(8) 0.9596(12) 0.6105(6) 0.0325 0.5000 Uani . U . 1 2 .
N104 N 0.4085(8) 0.9884(9) 0.6027(5) 0.0332 0.5000 Uani . U . 1 1 .
C1 C 0.37252(10) 0.59416(15) 0.58101(7) 0.0396 1.0000 Uani . U . . . .
C2 C 0.33416(10) 0.60295(15) 0.60931(7) 0.0387 1.0000 Uani . U . . . .
C3 C 0.3374(3) 0.6319(5) 0.6874(3) 0.0332 0.5000 Uani D U . 2 1 .
C4 C 0.3455(3) 0.5532(4) 0.7104(3) 0.0356 0.5000 Uani D U . 2 1 .
C5 C 0.3242(3) 0.5445(4) 0.7503(3) 0.0393 0.5000 Uani D U . 2 1 .
C6 C 0.2946(3) 0.6123(5) 0.7664(3) 0.0427 0.5000 Uani D U . 2 1 .
C7 C 0.2846(3) 0.6900(4) 0.7430(3) 0.0383 0.5000 Uani D U . 2 1 .
C8 C 0.3055(3) 0.7006(5) 0.7028(3) 0.0385 0.5000 Uani D U . 2 1 .
C9 C 0.3727(2) 0.4747(4) 0.6913(2) 0.0374 0.5000 Uani D U . 2 1 .
C10 C 0.4187(2) 0.4283(4) 0.72424(18) 0.0527 0.5000 Uani D U . 2 1 .
C11 C 0.3256(3) 0.4106(4) 0.6717(2) 0.0503 0.5000 Uani D U . 2 1 .
C12 C 0.2890(4) 0.7820(5) 0.6749(3) 0.0406 0.5000 Uani D U . 2 1 .
C13 C 0.2288(6) 0.7768(12) 0.6450(5) 0.0543 0.5000 Uani D U . 2 1 .
C14 C 0.2835(3) 0.8655(6) 0.7012(3) 0.0492 0.5000 Uani D U . 2 1 .
C15 C 0.4792(3) 0.6108(5) 0.5777(3) 0.0356 0.5000 Uani D U . 2 1 .
C16 C 0.4830(4) 0.6590(5) 0.5395(3) 0.0394 0.5000 Uani D U . 2 1 .
C17 C 0.5284(4) 0.6423(6) 0.5155(3) 0.0403 0.5000 Uani D U . 2 1 .
C18 C 0.5688(4) 0.5784(6) 0.5297(3) 0.0473 0.5000 Uani D U . 2 1 .
C19 C 0.5649(3) 0.5305(5) 0.5675(3) 0.0444 0.5000 Uani D U . 2 1 .
C20 C 0.5198(3) 0.5461(4) 0.5919(2) 0.0369 0.5000 Uani D U . 2 1 .
C21 C 0.4360(4) 0.7237(6) 0.5199(3) 0.0381 0.5000 Uani D U . 2 1 .
C22 C 0.4004(6) 0.6849(9) 0.4779(4) 0.0471 0.5000 Uani D U . 2 1 .
C23 C 0.4607(5) 0.8135(7) 0.5099(3) 0.0412 0.5000 Uani D U . 2 1 .
C24 C 0.5138(3) 0.4839(4) 0.6298(2) 0.0431 0.5000 Uani D U . 2 1 .
C25 C 0.5707(3) 0.4426(4) 0.6513(2) 0.0575 0.5000 Uani D U . 2 1 .
C26 C 0.4676(4) 0.4157(7) 0.6117(4) 0.0472 0.5000 Uani D U . 2 1 .
C27 C 0.49244(9) 1.01233(14) 0.57390(7) 0.0342 1.0000 Uani . U . . . .
C28 C 0.43449(9) 1.02120(14) 0.56611(7) 0.0342 1.0000 Uani . U . . . .
C29 C 0.5684(5) 0.9812(7) 0.6363(3) 0.0323 0.5000 Uani D U . 1 1 .
C30 C 0.6084(6) 0.9125(6) 0.6358(3) 0.0380 0.5000 Uani D U . 1 1 .
C31 C 0.6643(5) 0.9232(6) 0.6590(3) 0.0390 0.5000 Uani D U . 1 1 .
C32 C 0.6798(5) 1.0008(6) 0.6813(3) 0.0432 0.5000 Uani D U . 1 1 .
C33 C 0.6407(5) 1.0691(5) 0.6803(3) 0.0370 0.5000 Uani D U . 1 1 .
C34 C 0.5842(4) 1.0593(5) 0.6575(3) 0.0341 0.5000 Uani D U . 1 1 .
C35 C 0.5436(4) 1.1384(5) 0.6541(2) 0.0384 0.5000 Uani D U . 1 1 .
C36 C 0.5421(3) 1.1863(4) 0.69765(18) 0.0506 0.5000 Uani D U . 1 1 .
C37 C 0.5599(3) 1.1995(5) 0.6186(2) 0.0471 0.5000 Uani D U . 1 1 .
C38 C 0.5930(6) 0.8308(7) 0.6072(3) 0.0358 0.5000 Uani D U . 1 1 .
C39 C 0.6002(7) 0.8419(10) 0.5586(4) 0.0425 0.5000 Uani D U . 1 1 .
C40 C 0.6257(8) 0.7419(10) 0.6127(4) 0.0525 0.5000 Uani D U . 1 1 .
C41 C 0.3474(5) 0.9956(6) 0.5998(3) 0.0385 0.5000 Uani D U . 1 1 .
C42 C 0.3343(5) 1.0648(5) 0.6269(3) 0.0426 0.5000 Uani D U . 1 1 .
C43 C 0.2757(6) 1.0862(6) 0.6270(3) 0.0469 0.5000 Uani D U . 1 1 .
C44 C 0.2319(5) 1.0396(7) 0.6013(3) 0.0438 0.5000 Uani D U . 1 1 .
C45 C 0.2457(5) 0.9725(6) 0.5746(3) 0.0398 0.5000 Uani D U . 1 1 .
C46 C 0.3031(6) 0.9502(6) 0.5730(3) 0.0398 0.5000 Uani D U . 1 1 .
C47 C 0.3248(11) 0.8881(12) 0.5402(6) 0.0547 0.5000 Uani D U . 1 1 .
C48 C 0.3097(7) 0.9197(14) 0.4922(7) 0.0670 0.5000 Uani D U . 1 1 .
C49 C 0.3011(10) 0.7966(17) 0.5481(11) 0.0568 0.5000 Uani D U . 1 1 .
C50 C 0.3733(4) 1.1307(5) 0.6553(2) 0.0548 0.5000 Uani D U . 1 1 .
C51 C 0.3530(2) 1.1750(4) 0.69508(17) 0.0502 0.5000 Uani D U . 1 1 .
C52 C 0.39301(17) 1.2012(2) 0.62715(15) 0.0748 1.0000 Uani D U . . . .
C103 C 0.3319(3) 0.6573(5) 0.6849(3) 0.0310 0.5000 Uani D U . 2 2 .
C104 C 0.3437(3) 0.5838(4) 0.7108(3) 0.0407 0.5000 Uani D U . 2 2 .
C105 C 0.3237(3) 0.5780(4) 0.7515(3) 0.0457 0.5000 Uani D U . 2 2 .
C106 C 0.2913(3) 0.6460(5) 0.7650(3) 0.0491 0.5000 Uani D U . 2 2 .
C107 C 0.2783(3) 0.7195(5) 0.7386(3) 0.0469 0.5000 Uani D U . 2 2 .
C108 C 0.2984(3) 0.7248(4) 0.6981(3) 0.0331 0.5000 Uani D U . 2 2 .
C109 C 0.3786(3) 0.5075(4) 0.6969(3) 0.0480 0.5000 Uani D U . 2 2 .
C110 C 0.4356(3) 0.4925(5) 0.7281(2) 0.0654 0.5000 Uani D U . 2 2 .
C111 C 0.3420(4) 0.4234(5) 0.6913(3) 0.0745 0.5000 Uani D U . 2 2 .
C112 C 0.2781(5) 0.8017(6) 0.6683(4) 0.0484 0.5000 Uani D U . 2 2 .
C113 C 0.2269(6) 0.7634(12) 0.6360(6) 0.0574 0.5000 Uani D U . 2 2 .
C114 C 0.2671(5) 0.8837(7) 0.6941(4) 0.0662 0.5000 Uani D U . 2 2 .
C115 C 0.4680(3) 0.6330(4) 0.5718(3) 0.0337 0.5000 Uani D U . 2 2 .
C116 C 0.4708(3) 0.6724(5) 0.5311(3) 0.0349 0.5000 Uani D U . 2 2 .
C117 C 0.5138(4) 0.6478(6) 0.5066(3) 0.0425 0.5000 Uani D U . 2 2 .
C118 C 0.5541(3) 0.5846(6) 0.5226(3) 0.0433 0.5000 Uani D U . 2 2 .
C119 C 0.5515(3) 0.5449(5) 0.5633(3) 0.0472 0.5000 Uani D U . 2 2 .
C120 C 0.5084(3) 0.5692(4) 0.5883(2) 0.0389 0.5000 Uani D U . 2 2 .
C121 C 0.4258(5) 0.7384(7) 0.5098(3) 0.0411 0.5000 Uani D U . 2 2 .
C122 C 0.3893(6) 0.6983(9) 0.4689(4) 0.0466 0.5000 Uani D U . 2 2 .
C123 C 0.4527(6) 0.8244(8) 0.4969(4) 0.0526 0.5000 Uani D U . 2 2 .
C124 C 0.5045(3) 0.5194(5) 0.6308(2) 0.0517 0.5000 Uani D U . 2 2 .
C125 C 0.5637(3) 0.5177(7) 0.6601(2) 0.0876 0.5000 Uani D U . 2 2 .
C126 C 0.4813(6) 0.4259(7) 0.6219(4) 0.0634 0.5000 Uani D U . 2 2 .
C129 C 0.5671(5) 0.9632(7) 0.6342(3) 0.0326 0.5000 Uani D U . 1 2 .
C130 C 0.6066(5) 0.8956(6) 0.6308(3) 0.0312 0.5000 Uani D U . 1 2 .
C131 C 0.6620(5) 0.9018(6) 0.6547(3) 0.0438 0.5000 Uani D U . 1 2 .
C132 C 0.6779(5) 0.9745(6) 0.6810(3) 0.0443 0.5000 Uani D U . 1 2 .
C133 C 0.6392(5) 1.0421(5) 0.6832(3) 0.0421 0.5000 Uani D U . 1 2 .
C134 C 0.5830(5) 1.0363(5) 0.6595(3) 0.0387 0.5000 Uani D U . 1 2 .
C135 C 0.5422(5) 1.1148(5) 0.6614(3) 0.0499 0.5000 Uani D U . 1 2 .
C136 C 0.5316(3) 1.1333(6) 0.7086(2) 0.0706 0.5000 Uani D U . 1 2 .
C137 C 0.5650(5) 1.1949(6) 0.6391(4) 0.0774 0.5000 Uani D U . 1 2 .
C138 C 0.5929(7) 0.8201(7) 0.5985(3) 0.0432 0.5000 Uani D U . 1 2 .
C139 C 0.6083(7) 0.8582(11) 0.5554(5) 0.0487 0.5000 Uani D U . 1 2 .
C140 C 0.6262(8) 0.7455(10) 0.6254(4) 0.0513 0.5000 Uani D U . 1 2 .
C141 C 0.3503(5) 0.9965(7) 0.6021(3) 0.0413 0.5000 Uani D U . 1 2 .
C142 C 0.3320(5) 1.0607(6) 0.6295(3) 0.0504 0.5000 Uani D U . 1 2 .
C143 C 0.2726(5) 1.0813(6) 0.6247(3) 0.0495 0.5000 Uani D U . 1 2 .
C144 C 0.2331(5) 1.0395(8) 0.5932(4) 0.0519 0.5000 Uani D U . 1 2 .
C145 C 0.2518(5) 0.9773(7) 0.5660(3) 0.0479 0.5000 Uani D U . 1 2 .
C146 C 0.3103(6) 0.9554(6) 0.5696(3) 0.0414 0.5000 Uani D U . 1 2 .
C147 C 0.3196(10) 0.8827(11) 0.5376(5) 0.0473 0.5000 Uani D U . 1 2 .
C148 C 0.2971(6) 0.9105(11) 0.4901(6) 0.0498 0.5000 Uani D U . 1 2 .
C149 C 0.2912(10) 0.7958(15) 0.5470(10) 0.0527 0.5000 Uani D U . 1 2 .
C150 C 0.3806(4) 1.1096(8) 0.6586(3) 0.0813 0.5000 Uani D U . 1 2 .
C151 C 0.3642(4) 1.1027(10) 0.7048(3) 0.1239 0.5000 Uani D U . 1 2 .
H11 H 0.3638 0.5712 0.5520 0.0470 0.5000 Uiso R . . . . .
H12 H 0.3687 0.5560 0.5563 0.0470 0.5000 Uiso R . . . . .
H21 H 0.2945 0.5858 0.6042 0.0456 0.5000 Uiso R . . . . .
H22 H 0.2978 0.5738 0.6069 0.0456 0.5000 Uiso R . . . . .
H51 H 0.3304 0.4913 0.7662 0.0494 0.5000 Uiso R . . 2 1 .
H61 H 0.2804 0.6055 0.7937 0.0506 0.5000 Uiso R . . 2 1 .
H71 H 0.2636 0.7358 0.7544 0.0490 0.5000 Uiso R . . 2 1 .
H91 H 0.3918 0.4941 0.6678 0.0513 0.5000 Uiso R . . 2 1 .
H101 H 0.4339 0.3797 0.7105 0.0594 0.5000 Uiso R . . 2 1 .
H102 H 0.4493 0.4674 0.7347 0.0594 0.5000 Uiso R . . 2 1 .
H103 H 0.4007 0.4087 0.7483 0.0594 0.5000 Uiso R . . 2 1 .
H111 H 0.3423 0.3610 0.6600 0.0576 0.5000 Uiso R . . 2 1 .
H112 H 0.3044 0.3926 0.6944 0.0576 0.5000 Uiso R . . 2 1 .
H113 H 0.3001 0.4389 0.6489 0.0576 0.5000 Uiso R . . 2 1 .
H121 H 0.3176 0.7911 0.6563 0.0476 0.5000 Uiso R . . 2 1 .
H131 H 0.2185 0.8278 0.6280 0.0551 0.5000 Uiso R . . 2 1 .
H132 H 0.1999 0.7650 0.6630 0.0551 0.5000 Uiso R . . 2 1 .
H133 H 0.2317 0.7288 0.6259 0.0551 0.5000 Uiso R . . 2 1 .
H141 H 0.2734 0.9127 0.6814 0.0561 0.5000 Uiso R . . 2 1 .
H142 H 0.3196 0.8775 0.7191 0.0561 0.5000 Uiso R . . 2 1 .
H143 H 0.2542 0.8584 0.7194 0.0561 0.5000 Uiso R . . 2 1 .
H171 H 0.5313 0.6745 0.4894 0.0501 0.5000 Uiso R . . 2 1 .
H181 H 0.6000 0.5680 0.5136 0.0565 0.5000 Uiso R . . 2 1 .
H191 H 0.5929 0.4870 0.5773 0.0572 0.5000 Uiso R . . 2 1 .
H211 H 0.4107 0.7324 0.5411 0.0483 0.5000 Uiso R . . 2 1 .
H221 H 0.3712 0.7250 0.4657 0.0524 0.5000 Uiso R . . 2 1 .
H222 H 0.4253 0.6726 0.4568 0.0524 0.5000 Uiso R . . 2 1 .
H223 H 0.3827 0.6325 0.4857 0.0524 0.5000 Uiso R . . 2 1 .
H231 H 0.4308 0.8527 0.4980 0.0538 0.5000 Uiso R . . 2 1 .
H232 H 0.4808 0.8364 0.5367 0.0538 0.5000 Uiso R . . 2 1 .
H233 H 0.4871 0.8060 0.4894 0.0538 0.5000 Uiso R . . 2 1 .
H241 H 0.4989 0.5157 0.6522 0.0562 0.5000 Uiso R . . 2 1 .
H251 H 0.5649 0.4030 0.6740 0.0646 0.5000 Uiso R . . 2 1 .
H252 H 0.5960 0.4880 0.6633 0.0646 0.5000 Uiso R . . 2 1 .
H253 H 0.5875 0.4125 0.6292 0.0646 0.5000 Uiso R . . 2 1 .
H261 H 0.4623 0.3751 0.6341 0.0589 0.5000 Uiso R . . 2 1 .
H262 H 0.4320 0.4448 0.6018 0.0589 0.5000 Uiso R . . 2 1 .
H263 H 0.4800 0.3858 0.5876 0.0589 0.5000 Uiso R . . 2 1 .
H271 H 0.5191 1.0315 0.5553 0.0409 0.5000 Uiso R . . . . .
H272 H 0.5182 1.0380 0.5563 0.0409 0.5000 Uiso R . . . . .
H281 H 0.4128 1.0462 0.5404 0.0407 0.5000 Uiso R . . . . .
H282 H 0.4135 1.0551 0.5431 0.0407 0.5000 Uiso R . . . . .
H311 H 0.6919 0.8775 0.6592 0.0510 0.5000 Uiso R . . 1 1 .
H321 H 0.7183 1.0076 0.6965 0.0535 0.5000 Uiso R . . 1 1 .
H331 H 0.6520 1.1223 0.6951 0.0501 0.5000 Uiso R . . 1 1 .
H351 H 0.5050 1.1194 0.6438 0.0493 0.5000 Uiso R . . 1 1 .
H361 H 0.5170 1.2355 0.6933 0.0566 0.5000 Uiso R . . 1 1 .
H362 H 0.5804 1.2050 0.7090 0.0566 0.5000 Uiso R . . 1 1 .
H363 H 0.5286 1.1474 0.7180 0.0566 0.5000 Uiso R . . 1 1 .
H371 H 0.5355 1.2496 0.6161 0.0555 0.5000 Uiso R . . 1 1 .
H372 H 0.5991 1.2168 0.6272 0.0555 0.5000 Uiso R . . 1 1 .
H373 H 0.5561 1.1704 0.5910 0.0555 0.5000 Uiso R . . 1 1 .
H381 H 0.5532 0.8170 0.6073 0.0521 0.5000 Uiso R . . 1 1 .
H391 H 0.5922 0.7927 0.5398 0.0582 0.5000 Uiso R . . 1 1 .
H392 H 0.6384 0.8622 0.5573 0.0582 0.5000 Uiso R . . 1 1 .
H393 H 0.5731 0.8869 0.5492 0.0582 0.5000 Uiso R . . 1 1 .
H401 H 0.6117 0.7003 0.5906 0.0607 0.5000 Uiso R . . 1 1 .
H402 H 0.6659 0.7520 0.6123 0.0607 0.5000 Uiso R . . 1 1 .
H403 H 0.6203 0.7203 0.6408 0.0607 0.5000 Uiso R . . 1 1 .
H431 H 0.2650 1.1313 0.6454 0.0507 0.5000 Uiso R . . 1 1 .
H441 H 0.1920 1.0525 0.6016 0.0465 0.5000 Uiso R . . 1 1 .
H451 H 0.2164 0.9405 0.5563 0.0449 0.5000 Uiso R . . 1 1 .
H471 H 0.3659 0.8835 0.5453 0.0536 0.5000 Uiso R . . 1 1 .
H481 H 0.3184 0.8778 0.4713 0.0642 0.5000 Uiso R . . 1 1 .
H482 H 0.3327 0.9704 0.4904 0.0642 0.5000 Uiso R . . 1 1 .
H483 H 0.2697 0.9347 0.4861 0.0642 0.5000 Uiso R . . 1 1 .
H491 H 0.3091 0.7557 0.5265 0.0522 0.5000 Uiso R . . 1 1 .
H492 H 0.3209 0.7797 0.5763 0.0522 0.5000 Uiso R . . 1 1 .
H493 H 0.2605 0.7981 0.5489 0.0522 0.5000 Uiso R . . 1 1 .
H501 H 0.4074 1.1000 0.6676 0.0631 0.5000 Uiso R . . 1 1 .
H511 H 0.3817 1.2145 0.7087 0.0622 0.5000 Uiso R . . 1 1 .
H512 H 0.3450 1.1328 0.7161 0.0622 0.5000 Uiso R . . 1 1 .
H513 H 0.3184 1.2062 0.6844 0.0622 0.5000 Uiso R . . 1 1 .
H521 H 0.4174 1.2413 0.6449 0.0902 1.0000 Uiso R . . . . .
H522 H 0.3600 1.2310 0.6123 0.0902 1.0000 Uiso R . . . . .
H523 H 0.4139 1.1755 0.6061 0.0902 1.0000 Uiso R . . . . .
H1051 H 0.3320 0.5280 0.7697 0.0564 0.5000 Uiso R . . 2 2 .
H1061 H 0.2780 0.6428 0.7927 0.0604 0.5000 Uiso R . . 2 2 .
H1071 H 0.2560 0.7658 0.7481 0.0624 0.5000 Uiso R . . 2 2 .
H1091 H 0.3886 0.5213 0.6688 0.0639 0.5000 Uiso R . . 2 2 .
H1101 H 0.4558 0.4445 0.7181 0.0709 0.5000 Uiso R . . 2 2 .
H1102 H 0.4268 0.4804 0.7568 0.0709 0.5000 Uiso R . . 2 2 .
H1103 H 0.4592 0.5433 0.7292 0.0709 0.5000 Uiso R . . 2 2 .
H1111 H 0.3642 0.3767 0.6821 0.0807 0.5000 Uiso R . . 2 2 .
H1112 H 0.3303 0.4094 0.7188 0.0807 0.5000 Uiso R . . 2 2 .
H1113 H 0.3086 0.4326 0.6698 0.0807 0.5000 Uiso R . . 2 2 .
H1121 H 0.3085 0.8155 0.6519 0.0651 0.5000 Uiso R . . 2 2 .
H1131 H 0.2138 0.8100 0.6166 0.0731 0.5000 Uiso R . . 2 2 .
H1132 H 0.1965 0.7462 0.6517 0.0731 0.5000 Uiso R . . 2 2 .
H1133 H 0.2377 0.7153 0.6195 0.0731 0.5000 Uiso R . . 2 2 .
H1141 H 0.2540 0.9293 0.6741 0.0762 0.5000 Uiso R . . 2 2 .
H1142 H 0.3017 0.9014 0.7126 0.0762 0.5000 Uiso R . . 2 2 .
H1143 H 0.2380 0.8709 0.7118 0.0762 0.5000 Uiso R . . 2 2 .
H1171 H 0.5157 0.6746 0.4789 0.0467 0.5000 Uiso R . . 2 2 .
H1181 H 0.5836 0.5684 0.5060 0.0460 0.5000 Uiso R . . 2 2 .
H1191 H 0.5785 0.5004 0.5738 0.0496 0.5000 Uiso R . . 2 2 .
H1211 H 0.4004 0.7508 0.5305 0.0471 0.5000 Uiso R . . 2 2 .
H1221 H 0.3613 0.7398 0.4562 0.0531 0.5000 Uiso R . . 2 2 .
H1222 H 0.4141 0.6835 0.4481 0.0531 0.5000 Uiso R . . 2 2 .
H1223 H 0.3699 0.6474 0.4768 0.0531 0.5000 Uiso R . . 2 2 .
H1231 H 0.4231 0.8630 0.4839 0.0544 0.5000 Uiso R . . 2 2 .
H1232 H 0.4732 0.8501 0.5229 0.0544 0.5000 Uiso R . . 2 2 .
H1233 H 0.4789 0.8133 0.4766 0.0544 0.5000 Uiso R . . 2 2 .
H1241 H 0.4790 0.5508 0.6466 0.0625 0.5000 Uiso R . . 2 2 .
H1251 H 0.5603 0.4882 0.6869 0.0883 0.5000 Uiso R . . 2 2 .
H1252 H 0.5786 0.5747 0.6666 0.0883 0.5000 Uiso R . . 2 2 .
H1253 H 0.5894 0.4863 0.6445 0.0883 0.5000 Uiso R . . 2 2 .
H1261 H 0.4788 0.3963 0.6488 0.0655 0.5000 Uiso R . . 2 2 .
H1262 H 0.5061 0.3945 0.6057 0.0655 0.5000 Uiso R . . 2 2 .
H1263 H 0.4436 0.4301 0.6050 0.0655 0.5000 Uiso R . . 2 2 .
H1311 H 0.6888 0.8552 0.6539 0.0554 0.5000 Uiso R . . 1 2 .
H1321 H 0.7156 0.9779 0.6977 0.0537 0.5000 Uiso R . . 1 2 .
H1331 H 0.6506 1.0924 0.7004 0.0509 0.5000 Uiso R . . 1 2 .
H1351 H 0.5066 1.0971 0.6443 0.0619 0.5000 Uiso R . . 1 2 .
H1361 H 0.5052 1.1807 0.7081 0.0722 0.5000 Uiso R . . 1 2 .
H1362 H 0.5666 1.1469 0.7276 0.0722 0.5000 Uiso R . . 1 2 .
H1363 H 0.5147 1.0824 0.7190 0.0722 0.5000 Uiso R . . 1 2 .
H1371 H 0.5391 1.2427 0.6399 0.0777 0.5000 Uiso R . . 1 2 .
H1372 H 0.6027 1.2111 0.6532 0.0777 0.5000 Uiso R . . 1 2 .
H1373 H 0.5665 1.1793 0.6093 0.0777 0.5000 Uiso R . . 1 2 .
H1381 H 0.5522 0.8111 0.5957 0.0567 0.5000 Uiso R . . 1 2 .
H1391 H 0.5978 0.8121 0.5350 0.0533 0.5000 Uiso R . . 1 2 .
H1392 H 0.6491 0.8673 0.5586 0.0533 0.5000 Uiso R . . 1 2 .
H1393 H 0.5887 0.9101 0.5447 0.0533 0.5000 Uiso R . . 1 2 .
H1401 H 0.6172 0.6940 0.6084 0.0604 0.5000 Uiso R . . 1 2 .
H1402 H 0.6668 0.7562 0.6287 0.0604 0.5000 Uiso R . . 1 2 .
H1403 H 0.6148 0.7382 0.6537 0.0604 0.5000 Uiso R . . 1 2 .
H1431 H 0.2610 1.1260 0.6430 0.0564 0.5000 Uiso R . . 1 2 .
H1441 H 0.1933 1.0550 0.5912 0.0572 0.5000 Uiso R . . 1 2 .
H1451 H 0.2234 0.9489 0.5453 0.0586 0.5000 Uiso R . . 1 2 .
H1471 H 0.3605 0.8742 0.5416 0.0682 0.5000 Uiso R . . 1 2 .
H1481 H 0.3078 0.8674 0.4705 0.0685 0.5000 Uiso R . . 1 2 .
H1482 H 0.3117 0.9656 0.4828 0.0685 0.5000 Uiso R . . 1 2 .
H1483 H 0.2560 0.9132 0.4874 0.0685 0.5000 Uiso R . . 1 2 .
H1491 H 0.3039 0.7529 0.5282 0.0758 0.5000 Uiso R . . 1 2 .
H1492 H 0.2977 0.7755 0.5767 0.0758 0.5000 Uiso R . . 1 2 .
H1493 H 0.2509 0.8065 0.5383 0.0758 0.5000 Uiso R . . 1 2 .
H1502 H 0.4148 1.0750 0.6610 0.0842 0.5000 Uiso R . . 1 2 .
H1511 H 0.3937 1.1294 0.7253 0.1123 0.5000 Uiso R . . 1 2 .
H1512 H 0.3299 1.1371 0.7021 0.1123 0.5000 Uiso R . . 1 2 .
H1513 H 0.3563 1.0461 0.7150 0.1123 0.5000 Uiso R . . 1 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.8762(10)
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
Sn1 . Sn5 6_656 3.0103(5) yes
Sn1 . Sn4 6_656 2.8833(4) yes
Sn1 . Sn1 6_656 3.3252(8) yes
Sn1 . Sn2 6_656 2.3710(5) yes
Sn1 . Sn2 . 2.7956(5) yes
Sn1 . Sn4 . 2.9962(4) yes
Sn1 . Sn5 . 2.8652(5) yes
Sn2 . Sn3 6_656 2.8518(5) yes
Sn2 . Sn2 6_656 2.7267(5) yes
Sn2 . Sn3 . 3.0800(5) yes
Sn2 . Sn4 . 2.0589(4) yes
Sn2 . B1 . 2.290(5) yes
Sn3 . Sn4 6_656 3.0495(4) yes
Sn3 . Sn5 6_656 2.7992(5) yes
Sn3 . Sn4 . 2.8881(4) yes
Sn3 . Sn5 . 2.4542(5) yes
Sn4 . Sn5 . 2.0069(3) yes
Sn4 . B101 . 2.298(5) yes
Sn4 . B102 . 2.303(7) yes
Sn5 . Sn5 6_656 2.7556(5) yes
Sn5 . B2 . 2.277(7) yes
B1 . N1 . 1.418(13) yes
B1 . N2 . 1.456(8) yes
B2 . N3 . 1.500(18) yes
B2 . N104 . 1.483(17) yes
B101 . N101 . 1.460(12) yes
B101 . N102 . 1.460(8) yes
B102 . N4 . 1.443(18) yes
B102 . N103 . 1.41(2) yes
N1 . C2 . 1.395(12) yes
N1 . C3 . 1.451(15) yes
N2 . C1 . 1.442(7) yes
N2 . C15 . 1.454(10) yes
N3 . C27 . 1.413(17) yes
N3 . C29 . 1.40(2) yes
N4 . C28 . 1.376(18) yes
N4 . C141 . 1.49(2) yes
N101 . C2 . 1.413(12) yes
N101 . C103 . 1.437(15) yes
N102 . C1 . 1.393(7) yes
N102 . C115 . 1.451(11) yes
N103 . C27 . 1.38(2) yes
N103 . C129 . 1.51(2) yes
N104 . C28 . 1.442(16) yes
N104 . C41 . 1.42(2) yes
C1 . C2 . 1.342(3) yes
C1 . H11 . 0.950 no
C1 . H12 . 0.950 no
C1 . C2 . 1.342(3) yes
C1 . H11 . 0.950 no
C1 . H12 . 0.950 no
C2 . H21 . 0.950 no
C2 . H22 . 0.950 no
C2 . H21 . 0.950 no
C2 . H22 . 0.950 no
C3 . C4 . 1.394(7) yes
C3 . C8 . 1.410(7) yes
C4 . C5 . 1.392(7) yes
C4 . C9 . 1.517(6) yes
C5 . C6 . 1.379(7) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.392(7) yes
C6 . H61 . 0.950 no
C7 . C8 . 1.400(8) yes
C7 . H71 . 0.950 no
C8 . C12 . 1.530(7) yes
C9 . C10 . 1.531(6) yes
C9 . C11 . 1.525(6) yes
C9 . H91 . 0.950 no
C10 . H101 . 0.950 no
C10 . H102 . 0.950 no
C10 . H103 . 0.950 no
C11 . H111 . 0.950 no
C11 . H112 . 0.950 no
C11 . H113 . 0.950 no
C12 . C13 . 1.555(8) yes
C12 . C14 . 1.528(7) yes
C12 . H121 . 0.950 no
C13 . H131 . 0.950 no
C13 . H132 . 0.950 no
C13 . H133 . 0.950 no
C14 . H141 . 0.950 no
C14 . H142 . 0.950 no
C14 . H143 . 0.950 no
C15 . C16 . 1.398(7) yes
C15 . C20 . 1.392(7) yes
C16 . C17 . 1.399(7) yes
C16 . C21 . 1.529(7) yes
C17 . C18 . 1.382(7) yes
C17 . H171 . 0.950 no
C18 . C19 . 1.387(8) yes
C18 . H181 . 0.950 no
C19 . C20 . 1.397(7) yes
C19 . H191 . 0.950 no
C20 . C24 . 1.524(7) yes
C21 . C22 . 1.539(8) yes
C21 . C23 . 1.541(7) yes
C21 . H211 . 0.950 no
C22 . H221 . 0.950 no
C22 . H222 . 0.950 no
C22 . H223 . 0.950 no
C23 . H231 . 0.950 no
C23 . H232 . 0.950 no
C23 . H233 . 0.950 no
C24 . C25 . 1.526(6) yes
C24 . C26 . 1.540(7) yes
C24 . H241 . 0.950 no
C25 . H251 . 0.950 no
C25 . H252 . 0.950 no
C25 . H253 . 0.950 no
C26 . H261 . 0.950 no
C26 . H262 . 0.950 no
C26 . H263 . 0.950 no
C27 . C28 . 1.341(3) yes
C27 . H271 . 0.950 no
C27 . H272 . 0.950 no
C27 . C28 . 1.341(3) yes
C27 . H271 . 0.950 no
C27 . H272 . 0.950 no
C28 . H281 . 0.950 no
C28 . H282 . 0.950 no
C28 . H281 . 0.950 no
C28 . H282 . 0.950 no
C29 . C30 . 1.408(8) yes
C29 . C34 . 1.385(8) yes
C30 . C31 . 1.394(8) yes
C30 . C38 . 1.538(8) yes
C31 . C32 . 1.391(7) yes
C31 . H311 . 0.950 no
C32 . C33 . 1.384(7) yes
C32 . H321 . 0.950 no
C33 . C34 . 1.402(7) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.530(7) yes
C35 . C36 . 1.529(7) yes
C35 . C37 . 1.524(7) yes
C35 . H351 . 0.950 no
C36 . H361 . 0.950 no
C36 . H362 . 0.950 no
C36 . H363 . 0.950 no
C37 . H371 . 0.950 no
C37 . H372 . 0.950 no
C37 . H373 . 0.950 no
C38 . C39 . 1.533(8) yes
C38 . C40 . 1.557(8) yes
C38 . H381 . 0.950 no
C39 . H391 . 0.950 no
C39 . H392 . 0.950 no
C39 . H393 . 0.950 no
C40 . H401 . 0.950 no
C40 . H402 . 0.950 no
C40 . H403 . 0.950 no
C41 . C42 . 1.408(7) yes
C41 . C46 . 1.402(8) yes
C42 . C43 . 1.403(8) yes
C42 . C50 . 1.536(7) yes
C43 . C44 . 1.387(8) yes
C43 . H431 . 0.950 no
C44 . C45 . 1.383(7) yes
C44 . H441 . 0.950 no
C45 . C46 . 1.387(8) yes
C45 . H451 . 0.950 no
C46 . C47 . 1.524(9) yes
C47 . C48 . 1.535(8) yes
C47 . C49 . 1.540(8) yes
C47 . H471 . 0.950 no
C48 . H481 . 0.950 no
C48 . H482 . 0.950 no
C48 . H483 . 0.950 no
C49 . H491 . 0.950 no
C49 . H492 . 0.950 no
C49 . H493 . 0.950 no
C50 . C51 . 1.531(7) yes
C50 . C52 . 1.497(7) yes
C50 . H501 . 0.950 no
C51 . H511 . 0.950 no
C51 . H512 . 0.950 no
C51 . H513 . 0.950 no
C52 . H521 . 0.950 no
C52 . H522 . 0.950 no
C52 . H523 . 0.950 no
C52 . C150 . 1.751(13) yes
C52 . H521 . 0.950 no
C52 . H522 . 0.950 no
C52 . H523 . 0.950 no
C103 . C104 . 1.382(7) yes
C103 . C108 . 1.393(7) yes
C104 . C105 . 1.399(7) yes
C104 . C109 . 1.519(7) yes
C105 . C106 . 1.385(7) yes
C105 . H1051 . 0.950 no
C106 . C107 . 1.392(7) yes
C106 . H1061 . 0.950 no
C107 . C108 . 1.392(7) yes
C107 . H1071 . 0.950 no
C108 . C112 . 1.522(7) yes
C109 . C110 . 1.531(7) yes
C109 . C111 . 1.539(7) yes
C109 . H1091 . 0.950 no
C110 . H1101 . 0.950 no
C110 . H1102 . 0.950 no
C110 . H1103 . 0.950 no
C111 . H1111 . 0.950 no
C111 . H1112 . 0.950 no
C111 . H1113 . 0.950 no
C112 . C113 . 1.545(8) yes
C112 . C114 . 1.528(8) yes
C112 . H1121 . 0.950 no
C113 . H1131 . 0.950 no
C113 . H1132 . 0.950 no
C113 . H1133 . 0.950 no
C114 . H1141 . 0.950 no
C114 . H1142 . 0.950 no
C114 . H1143 . 0.950 no
C115 . C116 . 1.395(7) yes
C115 . C120 . 1.396(7) yes
C116 . C117 . 1.392(7) yes
C116 . C121 . 1.528(7) yes
C117 . C118 . 1.385(7) yes
C117 . H1171 . 0.950 no
C118 . C119 . 1.396(7) yes
C118 . H1181 . 0.950 no
C119 . C120 . 1.401(8) yes
C119 . H1191 . 0.950 no
C120 . C124 . 1.524(7) yes
C121 . C122 . 1.532(8) yes
C121 . C123 . 1.536(8) yes
C121 . H1211 . 0.950 no
C122 . H1221 . 0.950 no
C122 . H1222 . 0.950 no
C122 . H1223 . 0.950 no
C123 . H1231 . 0.950 no
C123 . H1232 . 0.950 no
C123 . H1233 . 0.950 no
C124 . C125 . 1.528(7) yes
C124 . C126 . 1.540(8) yes
C124 . H1241 . 0.950 no
C125 . H1251 . 0.950 no
C125 . H1252 . 0.950 no
C125 . H1253 . 0.950 no
C126 . H1261 . 0.950 no
C126 . H1262 . 0.950 no
C126 . H1263 . 0.950 no
C129 . C130 . 1.400(7) yes
C129 . C134 . 1.380(8) yes
C130 . C131 . 1.387(8) yes
C130 . C138 . 1.525(8) yes
C131 . C132 . 1.391(7) yes
C131 . H1311 . 0.950 no
C132 . C133 . 1.380(7) yes
C132 . H1321 . 0.950 no
C133 . C134 . 1.400(7) yes
C133 . H1331 . 0.950 no
C134 . C135 . 1.538(8) yes
C135 . C136 . 1.529(8) yes
C135 . C137 . 1.538(8) yes
C135 . H1351 . 0.950 no
C136 . H1361 . 0.950 no
C136 . H1362 . 0.950 no
C136 . H1363 . 0.950 no
C137 . H1371 . 0.950 no
C137 . H1372 . 0.950 no
C137 . H1373 . 0.950 no
C138 . C139 . 1.534(8) yes
C138 . C140 . 1.547(8) yes
C138 . H1381 . 0.950 no
C139 . H1391 . 0.950 no
C139 . H1392 . 0.950 no
C139 . H1393 . 0.950 no
C140 . H1401 . 0.950 no
C140 . H1402 . 0.950 no
C140 . H1403 . 0.950 no
C141 . C142 . 1.400(8) yes
C141 . C146 . 1.404(8) yes
C142 . C143 . 1.405(7) yes
C142 . C150 . 1.528(7) yes
C143 . C144 . 1.385(8) yes
C143 . H1431 . 0.950 no
C144 . C145 . 1.379(8) yes
C144 . H1441 . 0.950 no
C145 . C146 . 1.390(8) yes
C145 . H1451 . 0.950 no
C146 . C147 . 1.522(8) yes
C147 . C148 . 1.531(8) yes
C147 . C149 . 1.535(8) yes
C147 . H1471 . 0.950 no
C148 . H1481 . 0.950 no
C148 . H1482 . 0.950 no
C148 . H1483 . 0.950 no
C149 . H1491 . 0.950 no
C149 . H1492 . 0.950 no
C149 . H1493 . 0.950 no
C150 . C151 . 1.522(8) yes
C150 . H1502 . 0.950 no
C151 . H1511 . 0.950 no
C151 . H1512 . 0.950 no
C151 . H1513 . 0.950 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
Sn5 6_656 Sn1 . Sn4 6_656 39.744(8) yes
Sn5 6_656 Sn1 . Sn1 6_656 53.494(10) yes
Sn4 6_656 Sn1 . Sn1 6_656 57.178(12) yes
Sn5 6_656 Sn1 . Sn2 6_656 79.375(14) yes
Sn4 6_656 Sn1 . Sn2 6_656 44.835(11) yes
Sn1 6_656 Sn1 . Sn2 6_656 55.799(12) yes
Sn5 6_656 Sn1 . Sn2 . 97.730(14) yes
Sn4 6_656 Sn1 . Sn2 . 93.457(14) yes
Sn1 6_656 Sn1 . Sn2 . 44.544(10) yes
Sn2 6_656 Sn1 . Sn2 . 63.079(15) yes
Sn5 6_656 Sn1 . Sn4 . 87.263(12) yes
Sn4 6_656 Sn1 . Sn4 . 109.969(13) yes
Sn1 6_656 Sn1 . Sn4 . 53.969(12) yes
Sn2 6_656 Sn1 . Sn4 . 100.143(15) yes
Sn2 . Sn1 . Sn4 . 41.466(9) yes
Sn5 6_656 Sn1 . Sn5 . 55.873(12) yes
Sn4 6_656 Sn1 . Sn5 . 92.273(13) yes
Sn1 6_656 Sn1 . Sn5 . 57.621(10) yes
Sn2 6_656 Sn1 . Sn5 . 113.008(16) yes
Sn2 . Sn1 . Sn5 . 75.641(12) yes
Sn4 . Sn1 . Sn5 . 39.968(8) yes
Sn3 6_656 Sn2 . Sn1 . 74.579(12) yes
Sn3 6_656 Sn2 . Sn2 6_656 66.983(11) yes
Sn1 . Sn2 . Sn2 6_656 50.834(11) yes
Sn3 6_656 Sn2 . Sn1 6_656 7.134(14) yes
Sn1 . Sn2 . Sn1 6_656 79.657(17) yes
Sn2 6_656 Sn2 . Sn1 6_656 66.087(13) yes
Sn3 6_656 Sn2 . Sn3 . 70.699(16) yes
Sn1 . Sn2 . Sn3 . 9.870(8) yes
Sn2 6_656 Sn2 . Sn3 . 58.449(11) yes
Sn1 6_656 Sn2 . Sn3 . 76.538(12) yes
Sn3 6_656 Sn2 . Sn4 . 74.832(13) yes
Sn1 . Sn2 . Sn4 . 74.494(13) yes
Sn2 6_656 Sn2 . Sn4 . 118.901(10) yes
Sn1 6_656 Sn2 . Sn4 . 80.879(15) yes
Sn3 . Sn2 . Sn4 . 64.878(12) yes
Sn3 6_656 Sn2 . B1 . 142.65(17) yes
Sn1 . Sn2 . B1 . 113.85(15) yes
Sn2 6_656 Sn2 . B1 . 147.58(14) yes
Sn1 6_656 Sn2 . B1 . 145.27(16) yes
Sn3 . Sn2 . B1 . 111.09(16) yes
Sn4 . Sn2 . B1 . 73.08(19) yes
Sn2 . Sn3 . Sn4 6_656 84.853(12) yes
Sn2 . Sn3 . Sn2 6_656 54.568(12) yes
Sn4 6_656 Sn3 . Sn2 6_656 40.667(9) yes
Sn2 . Sn3 . Sn5 6_656 96.056(13) yes
Sn4 6_656 Sn3 . Sn5 6_656 39.848(9) yes
Sn2 6_656 Sn3 . Sn5 6_656 75.800(12) yes
Sn2 . Sn3 . Sn4 . 40.200(9) yes
Sn4 6_656 Sn3 . Sn4 . 108.366(13) yes
Sn2 6_656 Sn3 . Sn4 . 92.181(13) yes
Sn5 6_656 Sn3 . Sn4 . 93.548(14) yes
Sn2 . Sn3 . Sn5 . 76.778(13) yes
Sn4 6_656 Sn3 . Sn5 . 97.121(15) yes
Sn2 6_656 Sn3 . Sn5 . 110.867(16) yes
Sn5 6_656 Sn3 . Sn5 . 62.871(14) yes
Sn4 . Sn3 . Sn5 . 43.184(10) yes
Sn3 6_656 Sn4 . Sn1 . 68.934(10) yes
Sn3 6_656 Sn4 . Sn3 . 70.679(13) yes
Sn1 . Sn4 . Sn3 . 11.107(6) yes
Sn3 6_656 Sn4 . Sn1 6_656 10.743(7) yes
Sn1 . Sn4 . Sn1 6_656 68.853(14) yes
Sn3 . Sn4 . Sn1 6_656 72.722(11) yes
Sn3 6_656 Sn4 . Sn2 . 64.501(12) yes
Sn1 . Sn4 . Sn2 . 64.040(12) yes
Sn3 . Sn4 . Sn2 . 74.921(13) yes
Sn1 6_656 Sn4 . Sn2 . 54.286(12) yes
Sn3 6_656 Sn4 . Sn5 . 63.344(12) yes
Sn1 . Sn4 . Sn5 . 66.500(12) yes
Sn3 . Sn4 . Sn5 . 56.809(12) yes
Sn1 6_656 Sn4 . Sn5 . 73.542(12) yes
Sn2 . Sn4 . Sn5 . 117.257(15) yes
Sn3 6_656 Sn4 . B101 . 133.72(17) yes
Sn1 . Sn4 . B101 . 106.81(14) yes
Sn3 . Sn4 . B101 . 114.02(13) yes
Sn1 6_656 Sn4 . B101 . 123.03(17) yes
Sn2 . Sn4 . B101 . 72.39(17) yes
Sn3 6_656 Sn4 . B102 . 105.88(18) yes
Sn1 . Sn4 . B102 . 134.69(18) yes
Sn3 . Sn4 . B102 . 123.63(18) yes
Sn1 6_656 Sn4 . B102 . 113.98(19) yes
Sn2 . Sn4 . B102 . 156.70(19) yes
Sn5 . Sn4 . B101 . 159.92(15) yes
Sn5 . Sn4 . B102 . 71.28(18) yes
B101 . Sn4 . B102 . 107.2(2) yes
Sn1 6_656 Sn5 . Sn1 . 68.885(16) yes
Sn1 6_656 Sn5 . Sn3 6_656 10.667(7) yes
Sn1 . Sn5 . Sn3 6_656 74.314(13) yes
Sn1 6_656 Sn5 . Sn5 6_656 59.396(10) yes
Sn1 . Sn5 . Sn5 6_656 64.731(11) yes
Sn3 6_656 Sn5 . Sn5 6_656 52.431(11) yes
Sn1 6_656 Sn5 . Sn3 . 76.788(13) yes
Sn1 . Sn5 . Sn3 . 8.835(12) yes
Sn3 6_656 Sn5 . Sn3 . 81.437(17) yes
Sn5 6_656 Sn5 . Sn3 . 64.698(12) yes
Sn1 6_656 Sn5 . Sn4 . 66.714(12) yes
Sn1 . Sn5 . Sn4 . 73.533(13) yes
Sn3 6_656 Sn5 . Sn4 . 76.808(14) yes
Sn5 6_656 Sn5 . Sn4 . 120.157(10) yes
Sn3 . Sn5 . Sn4 . 80.007(14) yes
Sn1 6_656 Sn5 . B2 . 111.30(18) yes
Sn1 . Sn5 . B2 . 141.5(2) yes
Sn3 6_656 Sn5 . B2 . 113.22(18) yes
Sn5 6_656 Sn5 . B2 . 150.83(19) yes
Sn3 . Sn5 . B2 . 143.5(2) yes
Sn4 . Sn5 . B2 . 72.0(2) yes
Sn2 . B1 . N1 . 120.0(6) yes
Sn2 . B1 . N2 . 134.0(4) yes
N1 . B1 . N2 . 104.4(6) yes
Sn5 . B2 . N3 . 118.3(7) yes
Sn5 . B2 . N104 . 133.9(7) yes
N3 . B2 . N104 . 106.1(10) yes
Sn4 . B101 . N101 . 122.3(5) yes
Sn4 . B101 . N102 . 133.1(4) yes
N101 . B101 . N102 . 103.6(6) yes
Sn4 . B102 . N4 . 135.0(8) yes
Sn4 . B102 . N103 . 124.0(9) yes
N4 . B102 . N103 . 100.2(11) yes
B1 . N1 . C2 . 111.6(9) yes
B1 . N1 . C3 . 128.3(9) yes
C2 . N1 . C3 . 116.7(9) yes
B1 . N2 . C1 . 105.7(5) yes
B1 . N2 . C15 . 133.7(5) yes
C1 . N2 . C15 . 120.5(5) yes
B2 . N3 . C27 . 105.6(12) yes
B2 . N3 . C29 . 127.8(12) yes
C27 . N3 . C29 . 121.0(12) yes
B102 . N4 . C28 . 110.8(13) yes
B102 . N4 . C141 . 131.2(12) yes
C28 . N4 . C141 . 115.1(11) yes
B101 . N101 . C2 . 106.9(8) yes
B101 . N101 . C103 . 129.3(9) yes
C2 . N101 . C103 . 119.9(8) yes
B101 . N102 . C1 . 109.8(5) yes
B101 . N102 . C115 . 135.2(6) yes
C1 . N102 . C115 . 112.1(5) yes
B102 . N103 . C27 . 112.8(13) yes
B102 . N103 . C129 . 129.3(14) yes
C27 . N103 . C129 . 116.4(12) yes
B2 . N104 . C28 . 105.5(12) yes
B2 . N104 . C41 . 137.2(12) yes
C28 . N104 . C41 . 117.3(11) yes
N2 . C1 . C2 . 111.1(3) yes
N2 . C1 . H11 . 123.9 no
C2 . C1 . H11 . 125.0 no
N2 . C1 . H12 . 119.4 no
C2 . C1 . H12 . 125.8 no
H11 . C1 . H12 . 17.1 no
N102 . C1 . C2 . 108.1(3) yes
N102 . C1 . H11 . 123.2 no
C2 . C1 . H11 . 125.0 no
N102 . C1 . H12 . 126.1 no
C2 . C1 . H12 . 125.8 no
H11 . C1 . H12 . 17.1 no
N1 . C2 . C1 . 107.1(5) yes
N1 . C2 . H21 . 126.8 no
C1 . C2 . H21 . 126.2 no
N1 . C2 . H22 . 125.6 no
C1 . C2 . H22 . 125.0 no
H21 . C2 . H22 . 12.8 no
N101 . C2 . C1 . 111.5(5) yes
N101 . C2 . H21 . 120.4 no
C1 . C2 . H21 . 126.2 no
N101 . C2 . H22 . 123.4 no
C1 . C2 . H22 . 125.0 no
H21 . C2 . H22 . 12.8 no
N1 . C3 . C4 . 117.7(6) yes
N1 . C3 . C8 . 121.4(6) yes
C4 . C3 . C8 . 120.9(5) yes
C3 . C4 . C5 . 119.1(5) yes
C3 . C4 . C9 . 121.5(6) yes
C5 . C4 . C9 . 119.2(6) yes
C4 . C5 . C6 . 120.4(5) yes
C4 . C5 . H51 . 119.2 no
C6 . C5 . H51 . 120.4 no
C5 . C6 . C7 . 120.9(5) yes
C5 . C6 . H61 . 119.6 no
C7 . C6 . H61 . 119.5 no
C6 . C7 . C8 . 119.9(5) yes
C6 . C7 . H71 . 119.9 no
C8 . C7 . H71 . 120.2 no
C3 . C8 . C7 . 118.6(5) yes
C3 . C8 . C12 . 121.5(7) yes
C7 . C8 . C12 . 119.6(7) yes
C4 . C9 . C10 . 113.9(5) yes
C4 . C9 . C11 . 110.3(5) yes
C10 . C9 . C11 . 110.4(5) yes
C4 . C9 . H91 . 108.4 no
C10 . C9 . H91 . 106.6 no
C11 . C9 . H91 . 107.1 no
C9 . C10 . H101 . 110.1 no
C9 . C10 . H102 . 110.1 no
H101 . C10 . H102 . 109.5 no
C9 . C10 . H103 . 108.2 no
H101 . C10 . H103 . 109.5 no
H102 . C10 . H103 . 109.5 no
C9 . C11 . H111 . 110.7 no
C9 . C11 . H112 . 108.7 no
H111 . C11 . H112 . 109.5 no
C9 . C11 . H113 . 109.0 no
H111 . C11 . H113 . 109.5 no
H112 . C11 . H113 . 109.5 no
C8 . C12 . C13 . 114.6(10) yes
C8 . C12 . C14 . 115.0(7) yes
C13 . C12 . C14 . 102.3(8) yes
C8 . C12 . H121 . 108.3 no
C13 . C12 . H121 . 107.8 no
C14 . C12 . H121 . 108.5 no
C12 . C13 . H131 . 114.3 no
C12 . C13 . H132 . 108.8 no
H131 . C13 . H132 . 109.5 no
C12 . C13 . H133 . 105.1 no
H131 . C13 . H133 . 109.5 no
H132 . C13 . H133 . 109.5 no
C12 . C14 . H141 . 109.4 no
C12 . C14 . H142 . 109.3 no
H141 . C14 . H142 . 109.5 no
C12 . C14 . H143 . 109.8 no
H141 . C14 . H143 . 109.5 no
H142 . C14 . H143 . 109.5 no
N2 . C15 . C16 . 119.3(6) yes
N2 . C15 . C20 . 119.7(6) yes
C16 . C15 . C20 . 120.8(5) yes
C15 . C16 . C17 . 119.4(5) yes
C15 . C16 . C21 . 122.6(7) yes
C17 . C16 . C21 . 117.8(7) yes
C16 . C17 . C18 . 119.9(5) yes
C16 . C17 . H171 . 120.1 no
C18 . C17 . H171 . 120.0 no
C17 . C18 . C19 . 120.6(6) yes
C17 . C18 . H181 . 119.7 no
C19 . C18 . H181 . 119.7 no
C18 . C19 . C20 . 120.4(5) yes
C18 . C19 . H191 . 120.3 no
C20 . C19 . H191 . 119.3 no
C19 . C20 . C15 . 119.0(5) yes
C19 . C20 . C24 . 117.5(6) yes
C15 . C20 . C24 . 123.1(6) yes
C16 . C21 . C22 . 109.9(7) yes
C16 . C21 . C23 . 113.0(7) yes
C22 . C21 . C23 . 110.4(7) yes
C16 . C21 . H211 . 107.7 no
C22 . C21 . H211 . 108.4 no
C23 . C21 . H211 . 107.4 no
C21 . C22 . H221 . 110.0 no
C21 . C22 . H222 . 109.9 no
H221 . C22 . H222 . 109.5 no
C21 . C22 . H223 . 108.5 no
H221 . C22 . H223 . 109.5 no
H222 . C22 . H223 . 109.5 no
C21 . C23 . H231 . 111.6 no
C21 . C23 . H232 . 108.0 no
H231 . C23 . H232 . 109.5 no
C21 . C23 . H233 . 108.8 no
H231 . C23 . H233 . 109.5 no
H232 . C23 . H233 . 109.5 no
C20 . C24 . C25 . 114.5(5) yes
C20 . C24 . C26 . 106.8(6) yes
C25 . C24 . C26 . 112.7(6) yes
C20 . C24 . H241 . 108.5 no
C25 . C24 . H241 . 106.7 no
C26 . C24 . H241 . 107.4 no
C24 . C25 . H251 . 111.7 no
C24 . C25 . H252 . 108.1 no
H251 . C25 . H252 . 109.5 no
C24 . C25 . H253 . 108.6 no
H251 . C25 . H253 . 109.5 no
H252 . C25 . H253 . 109.5 no
C24 . C26 . H261 . 110.2 no
C24 . C26 . H262 . 108.9 no
H261 . C26 . H262 . 109.5 no
C24 . C26 . H263 . 109.3 no
H261 . C26 . H263 . 109.5 no
H262 . C26 . H263 . 109.5 no
N3 . C27 . C28 . 112.0(7) yes
N3 . C27 . H271 . 121.7 no
C28 . C27 . H271 . 126.3 no
N3 . C27 . H272 . 123.3 no
C28 . C27 . H272 . 124.1 no
H271 . C27 . H272 . 6.5 no
N103 . C27 . C28 . 107.1(8) yes
N103 . C27 . H271 . 126.0 no
C28 . C27 . H271 . 126.3 no
N103 . C27 . H272 . 128.8 no
C28 . C27 . H272 . 124.1 no
H271 . C27 . H272 . 6.5 no
N104 . C28 . C27 . 110.8(7) yes
N104 . C28 . H281 . 123.5 no
C27 . C28 . H281 . 125.7 no
N104 . C28 . H282 . 122.6 no
C27 . C28 . H282 . 125.4 no
H281 . C28 . H282 . 9.5 no
N4 . C28 . C27 . 108.8(8) yes
N4 . C28 . H281 . 124.2 no
C27 . C28 . H281 . 125.7 no
N4 . C28 . H282 . 125.9 no
C27 . C28 . H282 . 125.4 no
H281 . C28 . H282 . 9.5 no
N3 . C29 . C30 . 119.5(10) yes
N3 . C29 . C34 . 118.9(10) yes
C30 . C29 . C34 . 121.6(5) yes
C29 . C30 . C31 . 118.2(5) yes
C29 . C30 . C38 . 121.2(9) yes
C31 . C30 . C38 . 120.4(9) yes
C30 . C31 . C32 . 120.3(5) yes
C30 . C31 . H311 . 119.5 no
C32 . C31 . H311 . 120.2 no
C31 . C32 . C33 . 120.9(5) yes
C31 . C32 . H321 . 119.4 no
C33 . C32 . H321 . 119.6 no
C32 . C33 . C34 . 119.7(5) yes
C32 . C33 . H331 . 120.4 no
C34 . C33 . H331 . 120.0 no
C33 . C34 . C29 . 119.2(5) yes
C33 . C34 . C35 . 118.3(7) yes
C29 . C34 . C35 . 122.4(7) yes
C34 . C35 . C36 . 114.5(6) yes
C34 . C35 . C37 . 108.6(6) yes
C36 . C35 . C37 . 111.5(6) yes
C34 . C35 . H351 . 108.9 no
C36 . C35 . H351 . 106.8 no
C37 . C35 . H351 . 106.1 no
C35 . C36 . H361 . 110.7 no
C35 . C36 . H362 . 108.6 no
H361 . C36 . H362 . 109.5 no
C35 . C36 . H363 . 109.0 no
H361 . C36 . H363 . 109.5 no
H362 . C36 . H363 . 109.5 no
C35 . C37 . H371 . 110.2 no
C35 . C37 . H372 . 107.9 no
H371 . C37 . H372 . 109.5 no
C35 . C37 . H373 . 110.3 no
H371 . C37 . H373 . 109.5 no
H372 . C37 . H373 . 109.5 no
C30 . C38 . C39 . 114.3(11) yes
C30 . C38 . C40 . 125.6(11) yes
C39 . C38 . C40 . 94.4(10) yes
C30 . C38 . H381 . 108.9 no
C39 . C38 . H381 . 106.1 no
C40 . C38 . H381 . 105.4 no
C38 . C39 . H391 . 117.5 no
C38 . C39 . H392 . 108.5 no
H391 . C39 . H392 . 109.5 no
C38 . C39 . H393 . 102.0 no
H391 . C39 . H393 . 109.5 no
H392 . C39 . H393 . 109.5 no
C38 . C40 . H401 . 113.7 no
C38 . C40 . H402 . 108.8 no
H401 . C40 . H402 . 109.5 no
C38 . C40 . H403 . 105.8 no
H401 . C40 . H403 . 109.5 no
H402 . C40 . H403 . 109.5 no
N104 . C41 . C42 . 109.1(10) yes
N104 . C41 . C46 . 129.9(9) yes
C42 . C41 . C46 . 120.8(5) yes
C41 . C42 . C43 . 118.4(5) yes
C41 . C42 . C50 . 131.7(8) yes
C43 . C42 . C50 . 109.7(8) yes
C42 . C43 . C44 . 120.7(6) yes
C42 . C43 . H431 . 121.0 no
C44 . C43 . H431 . 118.3 no
C43 . C44 . C45 . 120.0(6) yes
C43 . C44 . H441 . 121.6 no
C45 . C44 . H441 . 118.3 no
C44 . C45 . C46 . 121.1(5) yes
C44 . C45 . H451 . 121.4 no
C46 . C45 . H451 . 117.5 no
C41 . C46 . C45 . 119.0(5) yes
C41 . C46 . C47 . 114.1(13) yes
C45 . C46 . C47 . 126.4(13) yes
C46 . C47 . C48 . 112.6(16) yes
C46 . C47 . C49 . 107.6(18) yes
C48 . C47 . C49 . 113.8(17) yes
C46 . C47 . H471 . 111.4 no
C48 . C47 . H471 . 105.1 no
C49 . C47 . H471 . 106.3 no
C47 . C48 . H481 . 113.0 no
C47 . C48 . H482 . 105.3 no
H481 . C48 . H482 . 109.5 no
C47 . C48 . H483 . 110.0 no
H481 . C48 . H483 . 109.5 no
H482 . C48 . H483 . 109.5 no
C47 . C49 . H491 . 112.2 no
C47 . C49 . H492 . 104.9 no
H491 . C49 . H492 . 109.5 no
C47 . C49 . H493 . 111.2 no
H491 . C49 . H493 . 109.5 no
H492 . C49 . H493 . 109.5 no
C42 . C50 . C51 . 121.0(7) yes
C42 . C50 . C52 . 110.7(5) yes
C51 . C50 . C52 . 107.3(5) yes
C42 . C50 . H501 . 106.7 no
C51 . C50 . H501 . 104.1 no
C52 . C50 . H501 . 105.9 no
C50 . C51 . H511 . 110.5 no
C50 . C51 . H512 . 110.6 no
H511 . C51 . H512 . 109.5 no
C50 . C51 . H513 . 107.2 no
H511 . C51 . H513 . 109.5 no
H512 . C51 . H513 . 109.5 no
C50 . C52 . H521 . 110.3 no
C50 . C52 . H522 . 109.1 no
H521 . C52 . H522 . 109.5 no
C50 . C52 . H523 . 109.0 no
H521 . C52 . H523 . 109.5 no
H522 . C52 . H523 . 109.5 no
C150 . C52 . H521 . 109.8 no
C150 . C52 . H522 . 117.4 no
H521 . C52 . H522 . 109.5 no
C150 . C52 . H523 . 100.8 no
H521 . C52 . H523 . 109.5 no
H522 . C52 . H523 . 109.5 no
N101 . C103 . C104 . 118.4(6) yes
N101 . C103 . C108 . 120.9(6) yes
C104 . C103 . C108 . 120.6(5) yes
C103 . C104 . C105 . 120.0(5) yes
C103 . C104 . C109 . 122.4(6) yes
C105 . C104 . C109 . 117.7(6) yes
C104 . C105 . C106 . 119.2(5) yes
C104 . C105 . H1051 . 120.6 no
C106 . C105 . H1051 . 120.3 no
C105 . C106 . C107 . 121.1(5) yes
C105 . C106 . H1061 . 119.6 no
C107 . C106 . H1061 . 119.3 no
C106 . C107 . C108 . 119.4(5) yes
C106 . C107 . H1071 . 120.5 no
C108 . C107 . H1071 . 120.1 no
C103 . C108 . C107 . 119.7(5) yes
C103 . C108 . C112 . 122.4(6) yes
C107 . C108 . C112 . 117.7(7) yes
C104 . C109 . C110 . 113.0(6) yes
C104 . C109 . C111 . 111.5(6) yes
C110 . C109 . C111 . 110.9(6) yes
C104 . C109 . H1091 . 107.3 no
C110 . C109 . H1091 . 106.9 no
C111 . C109 . H1091 . 106.9 no
C109 . C110 . H1101 . 109.9 no
C109 . C110 . H1102 . 108.5 no
H1101 . C110 . H1102 . 109.5 no
C109 . C110 . H1103 . 110.0 no
H1101 . C110 . H1103 . 109.5 no
H1102 . C110 . H1103 . 109.5 no
C109 . C111 . H1111 . 110.4 no
C109 . C111 . H1112 . 108.5 no
H1111 . C111 . H1112 . 109.5 no
C109 . C111 . H1113 . 109.5 no
H1111 . C111 . H1113 . 109.5 no
H1112 . C111 . H1113 . 109.5 no
C108 . C112 . C113 . 103.3(11) yes
C108 . C112 . C114 . 112.7(7) yes
C113 . C112 . C114 . 118.0(9) yes
C108 . C112 . H1121 . 107.6 no
C113 . C112 . H1121 . 108.1 no
C114 . C112 . H1121 . 106.7 no
C112 . C113 . H1131 . 105.0 no
C112 . C113 . H1132 . 110.1 no
H1131 . C113 . H1132 . 109.5 no
C112 . C113 . H1133 . 113.2 no
H1131 . C113 . H1133 . 109.5 no
H1132 . C113 . H1133 . 109.5 no
C112 . C114 . H1141 . 109.5 no
C112 . C114 . H1142 . 110.4 no
H1141 . C114 . H1142 . 109.5 no
C112 . C114 . H1143 . 108.5 no
H1141 . C114 . H1143 . 109.5 no
H1142 . C114 . H1143 . 109.5 no
N102 . C115 . C116 . 118.9(6) yes
N102 . C115 . C120 . 120.2(6) yes
C116 . C115 . C120 . 120.5(5) yes
C115 . C116 . C117 . 119.9(5) yes
C115 . C116 . C121 . 123.2(6) yes
C117 . C116 . C121 . 116.8(7) yes
C116 . C117 . C118 . 120.2(5) yes
C116 . C117 . H1171 . 119.9 no
C118 . C117 . H1171 . 120.0 no
C117 . C118 . C119 . 120.2(5) yes
C117 . C118 . H1181 . 119.9 no
C119 . C118 . H1181 . 119.9 no
C118 . C119 . C120 . 120.2(5) yes
C118 . C119 . H1191 . 120.0 no
C120 . C119 . H1191 . 119.8 no
C119 . C120 . C115 . 119.1(5) yes
C119 . C120 . C124 . 118.3(6) yes
C115 . C120 . C124 . 122.4(6) yes
C116 . C121 . C122 . 110.0(7) yes
C116 . C121 . C123 . 113.5(8) yes
C122 . C121 . C123 . 109.3(8) yes
C116 . C121 . H1211 . 107.7 no
C122 . C121 . H1211 . 107.5 no
C123 . C121 . H1211 . 108.6 no
C121 . C122 . H1221 . 109.1 no
C121 . C122 . H1222 . 109.0 no
H1221 . C122 . H1222 . 109.5 no
C121 . C122 . H1223 . 110.3 no
H1221 . C122 . H1223 . 109.5 no
H1222 . C122 . H1223 . 109.5 no
C121 . C123 . H1231 . 110.1 no
C121 . C123 . H1232 . 108.2 no
H1231 . C123 . H1232 . 109.5 no
C121 . C123 . H1233 . 110.0 no
H1231 . C123 . H1233 . 109.5 no
H1232 . C123 . H1233 . 109.5 no
C120 . C124 . C125 . 110.2(5) yes
C120 . C124 . C126 . 112.3(7) yes
C125 . C124 . C126 . 110.4(7) yes
C120 . C124 . H1241 . 107.7 no
C125 . C124 . H1241 . 106.7 no
C126 . C124 . H1241 . 109.4 no
C124 . C125 . H1251 . 109.2 no
C124 . C125 . H1252 . 112.0 no
H1251 . C125 . H1252 . 109.5 no
C124 . C125 . H1253 . 107.1 no
H1251 . C125 . H1253 . 109.5 no
H1252 . C125 . H1253 . 109.5 no
C124 . C126 . H1261 . 110.9 no
C124 . C126 . H1262 . 109.8 no
H1261 . C126 . H1262 . 109.5 no
C124 . C126 . H1263 . 107.6 no
H1261 . C126 . H1263 . 109.5 no
H1262 . C126 . H1263 . 109.5 no
N103 . C129 . C130 . 121.7(9) yes
N103 . C129 . C134 . 117.0(9) yes
C130 . C129 . C134 . 121.3(6) yes
C129 . C130 . C131 . 118.6(5) yes
C129 . C130 . C138 . 122.3(9) yes
C131 . C130 . C138 . 118.8(9) yes
C130 . C131 . C132 . 120.3(6) yes
C130 . C131 . H1311 . 119.7 no
C132 . C131 . H1311 . 120.0 no
C131 . C132 . C133 . 120.8(5) yes
C131 . C132 . H1321 . 120.0 no
C133 . C132 . H1321 . 119.3 no
C132 . C133 . C134 . 119.6(5) yes
C132 . C133 . H1331 . 120.5 no
C134 . C133 . H1331 . 120.0 no
C133 . C134 . C129 . 119.4(5) yes
C133 . C134 . C135 . 117.7(8) yes
C129 . C134 . C135 . 122.8(8) yes
C134 . C135 . C136 . 111.7(7) yes
C134 . C135 . C137 . 110.5(7) yes
C136 . C135 . C137 . 112.7(8) yes
C134 . C135 . H1351 . 104.4 no
C136 . C135 . H1351 . 108.8 no
C137 . C135 . H1351 . 108.3 no
C135 . C136 . H1361 . 108.9 no
C135 . C136 . H1362 . 112.0 no
H1361 . C136 . H1362 . 109.5 no
C135 . C136 . H1363 . 107.4 no
H1361 . C136 . H1363 . 109.5 no
H1362 . C136 . H1363 . 109.5 no
C135 . C137 . H1371 . 110.0 no
C135 . C137 . H1372 . 111.4 no
H1371 . C137 . H1372 . 109.5 no
C135 . C137 . H1373 . 106.9 no
H1371 . C137 . H1373 . 109.5 no
H1372 . C137 . H1373 . 109.5 no
C130 . C138 . C139 . 102.5(12) yes
C130 . C138 . C140 . 100.1(10) yes
C139 . C138 . C140 . 125.2(14) yes
C130 . C138 . H1381 . 106.0 no
C139 . C138 . H1381 . 109.9 no
C140 . C138 . H1381 . 110.6 no
C138 . C139 . H1391 . 102.2 no
C138 . C139 . H1392 . 109.0 no
H1391 . C139 . H1392 . 109.5 no
C138 . C139 . H1393 . 116.8 no
H1391 . C139 . H1393 . 109.5 no
H1392 . C139 . H1393 . 109.5 no
C138 . C140 . H1401 . 105.7 no
C138 . C140 . H1402 . 109.8 no
H1401 . C140 . H1402 . 109.5 no
C138 . C140 . H1403 . 112.8 no
H1401 . C140 . H1403 . 109.5 no
H1402 . C140 . H1403 . 109.5 no
N4 . C141 . C142 . 128.7(10) yes
N4 . C141 . C146 . 109.9(10) yes
C142 . C141 . C146 . 120.6(6) yes
C141 . C142 . C143 . 118.7(5) yes
C141 . C142 . C150 . 115.5(9) yes
C143 . C142 . C150 . 125.5(9) yes
C142 . C143 . C144 . 120.5(5) yes
C142 . C143 . H1431 . 117.6 no
C144 . C143 . H1431 . 121.9 no
C143 . C144 . C145 . 120.2(6) yes
C143 . C144 . H1441 . 117.9 no
C145 . C144 . H1441 . 121.9 no
C144 . C145 . C146 . 120.9(6) yes
C144 . C145 . H1451 . 118.0 no
C146 . C145 . H1451 . 121.1 no
C141 . C146 . C145 . 119.0(6) yes
C141 . C146 . C147 . 129.8(13) yes
C145 . C146 . C147 . 111.1(13) yes
C146 . C147 . C148 . 110.4(13) yes
C146 . C147 . C149 . 113.9(16) yes
C148 . C147 . C149 . 109.0(15) yes
C146 . C147 . H1471 . 104.9 no
C148 . C147 . H1471 . 110.6 no
C149 . C147 . H1471 . 108.0 no
C147 . C148 . H1481 . 108.8 no
C147 . C148 . H1482 . 112.8 no
H1481 . C148 . H1482 . 109.5 no
C147 . C148 . H1483 . 106.8 no
H1481 . C148 . H1483 . 109.5 no
H1482 . C148 . H1483 . 109.5 no
C147 . C149 . H1491 . 107.6 no
C147 . C149 . H1492 . 117.0 no
H1491 . C149 . H1492 . 109.5 no
C147 . C149 . H1493 . 103.4 no
H1491 . C149 . H1493 . 109.5 no
H1492 . C149 . H1493 . 109.5 no
C142 . C150 . C52 . 103.9(6) yes
C142 . C150 . C151 . 104.0(7) yes
C52 . C150 . C151 . 130.7(9) yes
C142 . C150 . H1502 . 108.0 no
C52 . C150 . H1502 . 106.4 no
C151 . C150 . H1502 . 102.4 no
C150 . C151 . H1511 . 109.0 no
C150 . C151 . H1512 . 101.9 no
H1511 . C151 . H1512 . 109.5 no
C150 . C151 . H1513 . 117.2 no
H1511 . C151 . H1513 . 109.5 no
H1512 . C151 . H1513 . 109.5 no


_database_code_depnum_ccdc_archive 'CCDC 968286'
