# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1450925'
loop_
_audit_author_name
_audit_author_address
'Frederic Guegan'
;Universite de Poitiers
France
;
_audit_update_record             
;
2019-06-17 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;

_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          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   15.7662(4)
_cell_length_b                   9.1066(2)
_cell_length_c                   17.4455(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.876(3)
_cell_angle_gamma                90
_cell_volume                     2420.80(12)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c '
_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'
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'
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'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Yb -0.3850 5.5486 28.6641 1.9889 15.4345 0.2571 15.3087 10.6647 2.9896 100.4170
7.5667 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C18 H20 B2 N13 O2 Yb1 
# Dc =      1.77 Fooo =   1292.00 Mu =     39.08 M =    645.11
# Found Formula = C18 H20 B2 N13 O3 Yb1 
# Dc =      1.81 FOOO =   1292.00 Mu =     39.14 M =    661.10

_chemical_formula_sum            'C18 H20 B2 N13 O3 Yb1'
_chemical_formula_moiety         'C18 H20 B2 N13 O3 Yb1'
_chemical_compound_source        ?
_chemical_formula_weight         661.10


_cell_measurement_reflns_used    13143
_cell_measurement_theta_min      3
_cell_measurement_theta_max      29
_cell_measurement_temperature    293

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'light white'
_exptl_crystal_size_min          0.418
_exptl_crystal_size_mid          0.605
_exptl_crystal_size_max          0.870

_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1292
_exptl_absorpt_coefficient_mu    3.914

# Sheldrick geometric approximatio 0.09 0.19 
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.08
_exptl_absorpt_correction_T_max  0.19
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_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      293
_diffrn_reflns_number            22104
_reflns_number_total             5924
_diffrn_reflns_av_R_equivalents  0.021
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 5924 
# Theoretical number of reflections is about 13121 


_diffrn_reflns_theta_min         3.013
_diffrn_reflns_theta_max         29.224
_diffrn_measured_fraction_theta_max 0.901

_diffrn_reflns_theta_full        25.132
_diffrn_measured_fraction_theta_full 0.977


_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_reflns_limit_h_min              -21
_reflns_limit_h_max              20
_reflns_limit_k_min              0
_reflns_limit_k_max              12
_reflns_limit_l_min              0
_reflns_limit_l_max              23

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

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

_refine_diff_density_min         -1.13
_refine_diff_density_max         0.77


# 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         5046
_refine_ls_number_restraints     0
_refine_ls_number_parameters     334
_oxford_refine_ls_R_factor_ref   0.0221
_refine_ls_wR_factor_ref         0.0257
_refine_ls_goodness_of_fit_ref   1.0746
_refine_ls_shift/su_max          0.0016802
_refine_ls_shift/su_mean         0.0000299


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        5912
_refine_ls_R_factor_all          0.0287
_refine_ls_wR_factor_all         0.0264

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5263
_refine_ls_R_factor_gt           0.0236
_refine_ls_wR_factor_gt          0.0257

# 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 F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, 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: 
 12.7 -3.13 8.61 3.56 
;

# 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
Yb1 Yb 0.253823(6) 0.331246(10) 0.514742(5) 0.0270 1.0000 Uani . . . . . .
O2 O 0.21883(13) 0.2317(2) 0.62743(11) 0.0404 1.0000 Uani . . . . . .
N3 N 0.27752(15) 0.1317(2) 0.64139(13) 0.0380 1.0000 Uani . . . . . .
O4 O 0.32356(13) 0.1232(2) 0.59224(12) 0.0413 1.0000 Uani . . . . . .
O5 O 0.28752(17) 0.0512(3) 0.69847(14) 0.0594 1.0000 Uani . . . . . .
N6 N 0.16107(14) 0.1182(2) 0.46448(13) 0.0370 1.0000 Uani . . . . . .
N8 N 0.15387(15) 0.0684(2) 0.38939(13) 0.0378 1.0000 Uani . . . . . .
C9 C 0.11005(19) -0.0590(3) 0.37841(19) 0.0467 1.0000 Uani . . . . . .
C10 C 0.0872(2) -0.0941(3) 0.4465(2) 0.0522 1.0000 Uani . . . . . .
C11 C 0.12044(17) 0.0195(3) 0.49843(17) 0.0427 1.0000 Uani . . . . . .
B12 B 0.1892(2) 0.1567(3) 0.32899(17) 0.0406 1.0000 Uani . . . . . .
N13 N 0.29038(16) 0.1649(2) 0.35845(14) 0.0376 1.0000 Uani . . . . . .
N14 N 0.33085(15) 0.2242(3) 0.42996(14) 0.0386 1.0000 Uani . . . . . .
C15 C 0.4166(2) 0.1997(3) 0.4402(2) 0.0478 1.0000 Uani . . . . . .
C16 C 0.3504(2) 0.1058(3) 0.32563(18) 0.0479 1.0000 Uani . . . . . .
N17 N 0.14860(15) 0.3117(2) 0.32374(14) 0.0400 1.0000 Uani . . . . . .
N18 N 0.15435(15) 0.3953(2) 0.38931(14) 0.0397 1.0000 Uani . . . . . .
C19 C 0.11221(18) 0.5207(3) 0.36354(19) 0.0462 1.0000 Uani . . . . . .
C20 C 0.0789(2) 0.5173(4) 0.28185(19) 0.0543 1.0000 Uani . . . . . .
C21 C 0.1034(2) 0.3837(4) 0.25927(17) 0.0497 1.0000 Uani . . . . . .
N22 N 0.37508(14) 0.4215(2) 0.61779(13) 0.0358 1.0000 Uani . . . . . .
N23 N 0.38187(14) 0.5661(2) 0.63893(13) 0.0367 1.0000 Uani . . . . . .
C24 C 0.46015(18) 0.5890(3) 0.69028(16) 0.0440 1.0000 Uani . . . . . .
C25 C 0.50512(18) 0.4599(4) 0.70373(17) 0.0486 1.0000 Uani . . . . . .
C26 C 0.45013(17) 0.3580(3) 0.65723(16) 0.0410 1.0000 Uani . . . . . .
B27 B 0.3160(2) 0.6822(3) 0.5952(2) 0.0385 1.0000 Uani . . . . . .
N28 N 0.31856(15) 0.6814(2) 0.50837(15) 0.0376 1.0000 Uani . . . . . .
N29 N 0.31060(15) 0.5526(2) 0.46705(13) 0.0387 1.0000 Uani . . . . . .
C30 C 0.3216(2) 0.5864(3) 0.39608(19) 0.0480 1.0000 Uani . . . . . .
C31 C 0.3370(2) 0.7353(4) 0.3907(2) 0.0563 1.0000 Uani . . . . . .
C32 C 0.3350(2) 0.7914(3) 0.4633(2) 0.0495 1.0000 Uani . . . . . .
N33 N 0.22285(15) 0.6431(2) 0.60152(14) 0.0371 1.0000 Uani . . . . . .
N34 N 0.17956(14) 0.5224(2) 0.56549(13) 0.0362 1.0000 Uani . . . . . .
C35 C 0.10132(18) 0.5234(3) 0.58190(18) 0.0455 1.0000 Uani . . . . . .
C36 C 0.0926(2) 0.6443(3) 0.6271(2) 0.0521 1.0000 Uani . . . . . .
C37 C 0.1712(2) 0.7172(3) 0.63839(19) 0.0486 1.0000 Uani . . . . . .
C1 C 0.4318(2) 0.1241(4) 0.3765(2) 0.0533 1.0000 Uani . . . . . .
H91 H 0.0976 -0.1135 0.3310 0.0541 1.0000 Uiso R . . . . .
H101 H 0.0554 -0.1763 0.4555 0.0596 1.0000 Uiso R . . . . .
H111 H 0.1167 0.0262 0.5518 0.0502 1.0000 Uiso R . . . . .
H151 H 0.4592 0.2307 0.4849 0.0555 1.0000 Uiso R . . . . .
H161 H 0.3373 0.0597 0.2763 0.0550 1.0000 Uiso R . . . . .
H191 H 0.1070 0.5995 0.3970 0.0555 1.0000 Uiso R . . . . .
H201 H 0.0465 0.5902 0.2489 0.0643 1.0000 Uiso R . . . . .
H211 H 0.0906 0.3472 0.2068 0.0591 1.0000 Uiso R . . . . .
H241 H 0.4790 0.6817 0.7119 0.0523 1.0000 Uiso R . . . . .
H251 H 0.5605 0.4430 0.7372 0.0553 1.0000 Uiso R . . . . .
H261 H 0.4620 0.2576 0.6522 0.0483 1.0000 Uiso R . . . . .
H301 H 0.3185 0.5160 0.3554 0.0564 1.0000 Uiso R . . . . .
H311 H 0.3474 0.7861 0.3472 0.0662 1.0000 Uiso R . . . . .
H321 H 0.3413 0.8910 0.4783 0.0564 1.0000 Uiso R . . . . .
H351 H 0.0592 0.4501 0.5645 0.0534 1.0000 Uiso R . . . . .
H361 H 0.0434 0.6709 0.6465 0.0602 1.0000 Uiso R . . . . .
H371 H 0.1876 0.8057 0.6670 0.0563 1.0000 Uiso R . . . . .
H11 H 0.4854 0.0928 0.3692 0.0600 1.0000 Uiso R . . . . .
H271 H 0.3329 0.7845 0.6195 0.0380 1.0000 Uiso R . . . . .
H121 H 0.1664 0.1039 0.2678 0.0470 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          3.015(3)
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
Yb1 . O2 . 2.3554(19) yes
Yb1 . O4 . 2.421(2) yes
Yb1 . N6 . 2.452(2) yes
Yb1 . N14 . 2.353(2) yes
Yb1 . N18 . 2.414(2) yes
Yb1 . N22 . 2.408(2) yes
Yb1 . N29 . 2.437(2) yes
Yb1 . N34 . 2.391(2) yes
O2 . N3 . 1.276(3) yes
N3 . O4 . 1.260(3) yes
N3 . O5 . 1.214(3) yes
N6 . N8 . 1.363(3) yes
N6 . C11 . 1.328(3) yes
N8 . C9 . 1.338(3) yes
N8 . B12 . 1.539(4) yes
C9 . C10 . 1.365(5) yes
C9 . H91 . 0.941 no
C10 . C11 . 1.387(4) yes
C10 . H101 . 0.936 no
C11 . H111 . 0.949 no
B12 . N13 . 1.548(4) yes
B12 . N17 . 1.543(4) yes
B12 . H121 . 1.141 no
N13 . N14 . 1.359(3) yes
N13 . C16 . 1.339(4) yes
N14 . C15 . 1.336(4) yes
C15 . C1 . 1.380(5) yes
C15 . H151 . 0.932 no
C16 . C1 . 1.370(5) yes
C16 . H161 . 0.932 no
N17 . N18 . 1.358(3) yes
N17 . C21 . 1.338(4) yes
N18 . C19 . 1.339(3) yes
C19 . C20 . 1.387(5) yes
C19 . H191 . 0.943 no
C20 . C21 . 1.365(5) yes
C20 . H201 . 0.939 no
C21 . H211 . 0.946 no
N22 . N23 . 1.364(3) yes
N22 . C26 . 1.338(3) yes
N23 . C24 . 1.342(3) yes
N23 . B27 . 1.540(4) yes
C24 . C25 . 1.362(4) yes
C24 . H241 . 0.941 no
C25 . C26 . 1.382(4) yes
C25 . H251 . 0.930 no
C26 . H261 . 0.942 no
B27 . N28 . 1.525(4) yes
B27 . N33 . 1.542(4) yes
B27 . H271 . 1.031 no
N28 . N29 . 1.366(3) yes
N28 . C32 . 1.339(4) yes
N29 . C30 . 1.330(4) yes
C30 . C31 . 1.385(4) yes
C30 . H301 . 0.948 no
C31 . C32 . 1.373(5) yes
C31 . H311 . 0.938 no
C32 . H321 . 0.942 no
N33 . N34 . 1.360(3) yes
N33 . C37 . 1.341(4) yes
N34 . C35 . 1.336(3) yes
C35 . C36 . 1.382(4) yes
C35 . H351 . 0.935 no
C36 . C37 . 1.375(5) yes
C36 . H361 . 0.954 no
C37 . H371 . 0.948 no
C1 . H11 . 0.932 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
O2 . Yb1 . O4 . 53.34(7) yes
O2 . Yb1 . N6 . 75.41(7) yes
O4 . Yb1 . N6 . 73.99(7) yes
O2 . Yb1 . N14 . 129.40(8) yes
O4 . Yb1 . N14 . 78.07(7) yes
N6 . Yb1 . N14 . 78.71(8) yes
O2 . Yb1 . N18 . 127.79(7) yes
O4 . Yb1 . N18 . 142.33(7) yes
N6 . Yb1 . N18 . 71.22(7) yes
N14 . Yb1 . N18 . 81.39(8) yes
O2 . Yb1 . N22 . 79.60(7) yes
O4 . Yb1 . N22 . 71.98(7) yes
N6 . Yb1 . N22 . 145.43(7) yes
N14 . Yb1 . N22 . 99.89(8) yes
N18 . Yb1 . N22 . 143.21(8) yes
O2 . Yb1 . N29 . 142.05(7) yes
O4 . Yb1 . N29 . 133.15(7) yes
N6 . Yb1 . N29 . 140.35(7) yes
N14 . Yb1 . N29 . 80.43(8) yes
N18 . Yb1 . N29 . 72.58(8) yes
O2 . Yb1 . N34 . 74.28(7) yes
O4 . Yb1 . N34 . 123.93(7) yes
N6 . Yb1 . N34 . 113.86(7) yes
N14 . Yb1 . N34 . 156.25(8) yes
N18 . Yb1 . N34 . 83.90(8) yes
N22 . Yb1 . N29 . 71.44(7) yes
N22 . Yb1 . N34 . 81.11(7) yes
N29 . Yb1 . N34 . 77.41(7) yes
Yb1 . O2 . N3 . 96.89(14) yes
O2 . N3 . O4 . 115.5(2) yes
O2 . N3 . O5 . 121.5(2) yes
O4 . N3 . O5 . 123.0(2) yes
N3 . O4 . Yb1 . 94.21(14) yes
Yb1 . N6 . N8 . 120.12(16) yes
Yb1 . N6 . C11 . 133.44(18) yes
N8 . N6 . C11 . 105.8(2) yes
N6 . N8 . C9 . 109.8(2) yes
N6 . N8 . B12 . 121.9(2) yes
C9 . N8 . B12 . 128.3(2) yes
N8 . C9 . C10 . 108.7(3) yes
N8 . C9 . H91 . 124.4 no
C10 . C9 . H91 . 126.9 no
C9 . C10 . C11 . 104.7(2) yes
C9 . C10 . H101 . 127.2 no
C11 . C10 . H101 . 128.1 no
C10 . C11 . N6 . 111.0(3) yes
C10 . C11 . H111 . 125.5 no
N6 . C11 . H111 . 123.5 no
N8 . B12 . N13 . 108.7(2) yes
N8 . B12 . N17 . 107.6(2) yes
N13 . B12 . N17 . 110.6(2) yes
N8 . B12 . H121 . 109.7 no
N13 . B12 . H121 . 112.4 no
N17 . B12 . H121 . 107.7 no
B12 . N13 . N14 . 121.7(2) yes
B12 . N13 . C16 . 128.4(2) yes
N14 . N13 . C16 . 109.6(2) yes
N13 . N14 . Yb1 . 123.05(17) yes
N13 . N14 . C15 . 106.1(2) yes
Yb1 . N14 . C15 . 130.7(2) yes
N14 . C15 . C1 . 110.8(3) yes
N14 . C15 . H151 . 123.3 no
C1 . C15 . H151 . 125.9 no
N13 . C16 . C1 . 108.7(3) yes
N13 . C16 . H161 . 124.2 no
C1 . C16 . H161 . 127.1 no
B12 . N17 . N18 . 121.8(2) yes
B12 . N17 . C21 . 128.4(3) yes
N18 . N17 . C21 . 109.8(2) yes
N17 . N18 . Yb1 . 121.02(16) yes
N17 . N18 . C19 . 106.0(2) yes
Yb1 . N18 . C19 . 131.40(19) yes
N18 . C19 . C20 . 110.5(3) yes
N18 . C19 . H191 . 123.8 no
C20 . C19 . H191 . 125.7 no
C19 . C20 . C21 . 104.8(3) yes
C19 . C20 . H201 . 128.1 no
C21 . C20 . H201 . 127.1 no
C20 . C21 . N17 . 108.8(3) yes
C20 . C21 . H211 . 125.9 no
N17 . C21 . H211 . 125.3 no
Yb1 . N22 . N23 . 121.57(16) yes
Yb1 . N22 . C26 . 131.63(18) yes
N23 . N22 . C26 . 106.3(2) yes
N22 . N23 . C24 . 109.0(2) yes
N22 . N23 . B27 . 122.2(2) yes
C24 . N23 . B27 . 127.7(2) yes
N23 . C24 . C25 . 109.3(2) yes
N23 . C24 . H241 . 123.2 no
C25 . C24 . H241 . 127.5 no
C24 . C25 . C26 . 105.0(2) yes
C24 . C25 . H251 . 127.9 no
C26 . C25 . H251 . 127.2 no
C25 . C26 . N22 . 110.5(3) yes
C25 . C26 . H261 . 126.6 no
N22 . C26 . H261 . 122.8 no
N23 . B27 . N28 . 107.6(2) yes
N23 . B27 . N33 . 109.9(2) yes
N28 . B27 . N33 . 109.8(2) yes
N23 . B27 . H271 . 110.2 no
N28 . B27 . H271 . 110.0 no
N33 . B27 . H271 . 109.3 no
B27 . N28 . N29 . 120.4(2) yes
B27 . N28 . C32 . 129.7(2) yes
N29 . N28 . C32 . 109.7(3) yes
N28 . N29 . Yb1 . 121.48(16) yes
N28 . N29 . C30 . 106.0(2) yes
Yb1 . N29 . C30 . 131.05(19) yes
N29 . C30 . C31 . 110.9(3) yes
N29 . C30 . H301 . 123.1 no
C31 . C30 . H301 . 126.0 no
C30 . C31 . C32 . 104.8(3) yes
C30 . C31 . H311 . 127.4 no
C32 . C31 . H311 . 127.8 no
C31 . C32 . N28 . 108.5(3) yes
C31 . C32 . H321 . 126.1 no
N28 . C32 . H321 . 125.4 no
B27 . N33 . N34 . 121.8(2) yes
B27 . N33 . C37 . 128.6(2) yes
N34 . N33 . C37 . 109.5(2) yes
N33 . N34 . Yb1 . 121.63(15) yes
N33 . N34 . C35 . 106.1(2) yes
Yb1 . N34 . C35 . 130.65(18) yes
N34 . C35 . C36 . 111.1(3) yes
N34 . C35 . H351 . 122.9 no
C36 . C35 . H351 . 126.0 no
C35 . C36 . C37 . 104.4(3) yes
C35 . C36 . H361 . 127.8 no
C37 . C36 . H361 . 127.8 no
C36 . C37 . N33 . 108.9(3) yes
C36 . C37 . H371 . 126.8 no
N33 . C37 . H371 . 124.3 no
C15 . C1 . C16 . 104.8(3) yes
C15 . C1 . H11 . 128.0 no
C16 . C1 . H11 . 127.2 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
C25 . H251 . O5 4_656 146.24(9) 0.930 2.567 3.380(4) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 11/04/13 at 18:57:52
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE B   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE B   (  27,X'S) H   ( 271,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) 
RIDE C   (   1,X'S) H   (  11,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 11/04/13 at 18:57:52
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
