# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# 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 1825630'
_audit_update_record             
;
2018-02-25 deposited with the CCDC.
2018-04-04 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                   15.2071(5)
_cell_length_b                   12.8077(4)
_cell_length_c                   14.8944(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.117(3)
_cell_angle_gamma                90
_cell_volume                     2836.33(17)

_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'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
K 0.2009 0.2494 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'
Dy -0.1892 4.4098 26.5070 2.1802 17.6383 0.2022 14.5596 12.1899 2.9658 111.8740
4.2973 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            23

# Given Formula = C1 H1 B1 Cl1 Dy1 K1 N1 O1 
# Dc =      3.92 Fooo =   1364.00 Mu =    163.79 M =   1672.60
# Found Formula = C4 H4.70 B0.35 Dy0.17 N2.09 O0.35 
# Dc =      1.61 FOOO =   1364.00 Mu =     26.79 M =    687.67

_chemical_formula_sum            'C4 H4.70 B0.35 Dy0.17 N2.09 O0.35'
_chemical_formula_moiety         'C4 H4.70 B0.35 Dy0.17 N2.09 O0.35'
_chemical_compound_source        ?
_chemical_formula_weight         119.59


_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_temperature    293

_exptl_crystal_description       platelet
_exptl_crystal_colour            white
_exptl_crystal_size_min          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_max          ?

_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1364
_exptl_absorpt_coefficient_mu    2.679

# Sheldrick geometric approximatio 1.00 1.00 
_exptl_absorpt_correction_type   none
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_device       Serial
_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       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_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      293
_diffrn_reflns_number            7033
_reflns_number_total             7034
_diffrn_reflns_av_R_equivalents  0.075
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 7034 
# Theoretical number of reflections is about 15689 


_diffrn_reflns_theta_min         3.168
_diffrn_reflns_theta_max         29.444
_diffrn_measured_fraction_theta_max 0.895

_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_full 0.977


_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       20
_reflns_limit_h_min              -19
_reflns_limit_h_max              19
_reflns_limit_k_min              0
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              20

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

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

_refine_diff_density_min         -1.94
_refine_diff_density_max         3.87


# 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>0.0\s(I)
_refine_ls_number_reflns         5007
_refine_ls_number_restraints     0
_refine_ls_number_parameters     361
_oxford_refine_ls_R_factor_ref   0.0509
_refine_ls_wR_factor_ref         0.0473
_refine_ls_goodness_of_fit_ref   1.1815
_refine_ls_shift/su_max          0.0015761
_refine_ls_shift/su_mean         0.0000228


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        7019
_refine_ls_R_factor_all          0.0730
_refine_ls_wR_factor_all         0.0556

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5476
_refine_ls_R_factor_gt           0.0557
_refine_ls_wR_factor_gt          0.0489

# 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: 
 11.5 9.38 10.1 6.06 
;

# 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
Dy1 Dy 0.270370(12) 0.551357(14) 0.658474(12) 0.0265 1.0000 Uani . . . . . .
O2 O 0.1673(2) 0.5671(3) 0.7498(3) 0.0425 1.0000 Uani . . . . . .
C3 C 0.1675(4) 0.5564(4) 0.8340(4) 0.0473 1.0000 Uani . . . . . .
C4 C 0.2393(4) 0.5092(5) 0.8971(4) 0.0480 1.0000 Uani . . . . . .
C5 C 0.3159(3) 0.4731(4) 0.8757(3) 0.0370 1.0000 Uani . . . . . .
O6 O 0.3350(2) 0.4769(3) 0.7969(2) 0.0379 1.0000 Uani . . . . . .
C7 C 0.3881(5) 0.4268(5) 0.9512(4) 0.0600 1.0000 Uani . . . . . .
N8 N 0.3401(2) 0.4254(3) 0.5681(3) 0.0334 1.0000 Uani . . . . . .
N9 N 0.2883(3) 0.3738(3) 0.4939(3) 0.0380 1.0000 Uani . . . . . .
C10 C 0.3399(4) 0.3439(5) 0.4352(4) 0.0485 1.0000 Uani . . . . . .
C11 C 0.4265(4) 0.3737(5) 0.4704(5) 0.0529 1.0000 Uani . . . . . .
C12 C 0.4236(3) 0.4240(4) 0.5518(4) 0.0412 1.0000 Uani . . . . . .
B13 B 0.1865(4) 0.3519(5) 0.4887(4) 0.0419 1.0000 Uani . . . . . .
N14 N 0.1321(3) 0.4526(3) 0.4674(3) 0.0411 1.0000 Uani . . . . . .
N15 N 0.1468(3) 0.5389(3) 0.5225(3) 0.0399 1.0000 Uani . . . . . .
C16 C 0.0901(4) 0.6118(5) 0.4828(4) 0.0480 1.0000 Uani . . . . . .
C17 C 0.0355(4) 0.5740(6) 0.4021(4) 0.0617 1.0000 Uani . . . . . .
C18 C 0.0653(4) 0.4743(6) 0.3941(4) 0.0566 1.0000 Uani . . . . . .
N19 N 0.1768(3) 0.3084(3) 0.5811(3) 0.0417 1.0000 Uani . . . . . .
N20 N 0.1986(3) 0.3676(3) 0.6587(3) 0.0380 1.0000 Uani . . . . . .
C21 C 0.1842(4) 0.3079(4) 0.7272(4) 0.0479 1.0000 Uani . . . . . .
C22 C 0.1543(5) 0.2098(5) 0.6946(5) 0.0580 1.0000 Uani . . . . . .
C23 C 0.1503(4) 0.2138(4) 0.6033(4) 0.0550 1.0000 Uani . . . . . .
N24 N 0.4214(2) 0.6380(3) 0.7174(2) 0.0306 1.0000 Uani . . . . . .
N25 N 0.4415(3) 0.7380(3) 0.6953(2) 0.0326 1.0000 Uani . . . . . .
C26 C 0.5263(3) 0.7602(4) 0.7411(3) 0.0382 1.0000 Uani . . . . . .
C27 C 0.5609(3) 0.6761(5) 0.7918(4) 0.0510 1.0000 Uani . . . . . .
C28 C 0.4936(3) 0.6034(4) 0.7767(4) 0.0415 1.0000 Uani . . . . . .
B29 B 0.3766(4) 0.8019(4) 0.6237(3) 0.0328 1.0000 Uani . . . . . .
N30 N 0.3588(3) 0.7450(3) 0.5330(2) 0.0301 1.0000 Uani . . . . . .
N31 N 0.3146(3) 0.6515(3) 0.5244(2) 0.0348 1.0000 Uani . . . . . .
C32 C 0.3080(4) 0.6226(4) 0.4372(3) 0.0420 1.0000 Uani . . . . . .
C33 C 0.3462(4) 0.6956(4) 0.3895(3) 0.0463 1.0000 Uani . . . . . .
C34 C 0.3798(4) 0.7725(4) 0.4519(3) 0.0386 1.0000 Uani . . . . . .
N35 N 0.2879(3) 0.8220(3) 0.6536(3) 0.0363 1.0000 Uani . . . . . .
N36 N 0.2323(3) 0.7428(3) 0.6687(3) 0.0370 1.0000 Uani . . . . . .
C37 C 0.1611(4) 0.7892(5) 0.6887(4) 0.0507 1.0000 Uani . . . . . .
C38 C 0.1699(5) 0.8965(6) 0.6869(5) 0.0656 1.0000 Uani . . . . . .
C39 C 0.2502(5) 0.9131(5) 0.6677(4) 0.0519 1.0000 Uani . . . . . .
C1 C 0.0857(6) 0.5936(10) 0.8675(7) 0.0994 1.0000 Uani . . . . . .
H41 H 0.2323 0.5031 0.9580 0.0601 1.0000 Uiso R . . . . .
H73 H 0.4404 0.4706 0.9593 0.0862 1.0000 Uiso R . . . . .
H72 H 0.3672 0.4231 1.0072 0.0860 1.0000 Uiso R . . . . .
H71 H 0.4029 0.3584 0.9344 0.0861 1.0000 Uiso R . . . . .
H101 H 0.3191 0.3085 0.3803 0.0550 1.0000 Uiso R . . . . .
H111 H 0.4765 0.3625 0.4445 0.0610 1.0000 Uiso R . . . . .
H121 H 0.4732 0.4533 0.5907 0.0510 1.0000 Uiso R . . . . .
H161 H 0.0864 0.6789 0.5055 0.0602 1.0000 Uiso R . . . . .
H171 H -0.0094 0.6093 0.3621 0.0759 1.0000 Uiso R . . . . .
H181 H 0.0429 0.4286 0.3466 0.0690 1.0000 Uiso R . . . . .
H211 H 0.1928 0.3287 0.7880 0.0532 1.0000 Uiso R . . . . .
H221 H 0.1407 0.1534 0.7287 0.0711 1.0000 Uiso R . . . . .
H231 H 0.1313 0.1599 0.5613 0.0689 1.0000 Uiso R . . . . .
H261 H 0.5557 0.8235 0.7356 0.0461 1.0000 Uiso R . . . . .
H271 H 0.6177 0.6706 0.8301 0.0590 1.0000 Uiso R . . . . .
H281 H 0.4973 0.5375 0.8041 0.0489 1.0000 Uiso R . . . . .
H321 H 0.2793 0.5617 0.4125 0.0521 1.0000 Uiso R . . . . .
H331 H 0.3508 0.6936 0.3278 0.0519 1.0000 Uiso R . . . . .
H341 H 0.4091 0.8335 0.4409 0.0450 1.0000 Uiso R . . . . .
H371 H 0.1120 0.7531 0.7019 0.0641 1.0000 Uiso R . . . . .
H381 H 0.1283 0.9465 0.6966 0.0751 1.0000 Uiso R . . . . .
H391 H 0.2767 0.9774 0.6657 0.0633 1.0000 Uiso R . . . . .
H13 H 0.0733 0.5470 0.9141 0.1528 1.0000 Uiso R . . . . .
H12 H 0.0988 0.6619 0.8933 0.1530 1.0000 Uiso R . . . . .
H11 H 0.0340 0.5973 0.8185 0.1530 1.0000 Uiso R . . . . .
H131 H 0.1626 0.2900 0.4369 0.0276 1.0000 Uiso R . . . . .
H291 H 0.4093 0.8798 0.6148 0.0311 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.7994(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
Dy1 . O2 . 2.290(3) yes
Dy1 . O6 . 2.297(3) yes
Dy1 . N8 . 2.478(4) yes
Dy1 . N15 . 2.462(4) yes
Dy1 . N20 . 2.594(4) yes
Dy1 . N24 . 2.536(4) yes
Dy1 . N31 . 2.578(4) yes
Dy1 . N36 . 2.532(4) yes
O2 . C3 . 1.261(6) yes
C3 . C4 . 1.417(8) yes
C3 . C1 . 1.512(9) yes
C4 . C5 . 1.354(8) yes
C4 . H41 . 0.938 no
C5 . O6 . 1.266(6) yes
C5 . C7 . 1.518(7) yes
C7 . H73 . 0.959 no
C7 . H72 . 0.954 no
C7 . H71 . 0.952 no
N8 . N9 . 1.383(5) yes
N8 . C12 . 1.342(6) yes
N9 . C10 . 1.347(7) yes
N9 . B13 . 1.559(7) yes
C10 . C11 . 1.366(8) yes
C10 . H101 . 0.931 no
C11 . C12 . 1.381(8) yes
C11 . H111 . 0.933 no
C12 . H121 . 0.928 no
B13 . N14 . 1.529(8) yes
B13 . N19 . 1.520(7) yes
B13 . H131 . 1.113 no
N14 . N15 . 1.367(6) yes
N14 . C18 . 1.356(7) yes
N15 . C16 . 1.322(7) yes
C16 . C17 . 1.395(8) yes
C16 . H161 . 0.930 no
C17 . C18 . 1.369(11) yes
C17 . H171 . 0.925 no
C18 . H181 . 0.926 no
N19 . N20 . 1.365(6) yes
N19 . C23 . 1.340(7) yes
N20 . C21 . 1.329(7) yes
C21 . C22 . 1.388(8) yes
C21 . H211 . 0.927 no
C22 . C23 . 1.350(9) yes
C22 . H221 . 0.932 no
C23 . H231 . 0.936 no
N24 . N25 . 1.372(5) yes
N24 . C28 . 1.332(6) yes
N25 . C26 . 1.357(6) yes
N25 . B29 . 1.529(6) yes
C26 . C27 . 1.357(8) yes
C26 . H261 . 0.937 no
C27 . C28 . 1.366(8) yes
C27 . H271 . 0.933 no
C28 . H281 . 0.935 no
B29 . N30 . 1.508(6) yes
B29 . N35 . 1.529(7) yes
B29 . H291 . 1.135 no
N30 . N31 . 1.367(5) yes
N30 . C34 . 1.358(6) yes
N31 . C32 . 1.334(6) yes
C32 . C33 . 1.375(7) yes
C32 . H321 . 0.930 no
C33 . C34 . 1.376(7) yes
C33 . H331 . 0.937 no
C34 . H341 . 0.931 no
N35 . N36 . 1.369(6) yes
N35 . C39 . 1.336(7) yes
N36 . C37 . 1.322(6) yes
C37 . C38 . 1.381(9) yes
C37 . H371 . 0.933 no
C38 . C39 . 1.329(10) yes
C38 . H381 . 0.932 no
C39 . H391 . 0.919 no
C1 . H13 . 0.962 no
C1 . H12 . 0.960 no
C1 . H11 . 0.955 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 . Dy1 . O6 . 73.74(13) yes
O2 . Dy1 . N8 . 143.58(13) yes
O6 . Dy1 . N8 . 93.80(13) yes
O2 . Dy1 . N15 . 89.72(14) yes
O6 . Dy1 . N15 . 145.13(13) yes
N8 . Dy1 . N15 . 81.43(14) yes
O2 . Dy1 . N20 . 74.83(13) yes
O6 . Dy1 . N20 . 73.91(13) yes
N8 . Dy1 . N20 . 68.81(13) yes
N15 . Dy1 . N20 . 72.18(14) yes
O2 . Dy1 . N24 . 116.03(13) yes
O6 . Dy1 . N24 . 71.67(11) yes
N8 . Dy1 . N24 . 90.75(12) yes
N15 . Dy1 . N24 . 142.42(13) yes
N20 . Dy1 . N24 . 138.35(12) yes
O2 . Dy1 . N31 . 137.61(14) yes
O6 . Dy1 . N31 . 140.34(12) yes
N8 . Dy1 . N31 . 72.07(13) yes
N15 . Dy1 . N31 . 70.93(13) yes
N20 . Dy1 . N31 . 129.10(13) yes
O2 . Dy1 . N36 . 71.64(13) yes
O6 . Dy1 . N36 . 114.09(13) yes
N8 . Dy1 . N36 . 142.45(13) yes
N15 . Dy1 . N36 . 88.13(14) yes
N20 . Dy1 . N36 . 140.97(14) yes
N24 . Dy1 . N31 . 71.69(11) yes
N24 . Dy1 . N36 . 75.95(13) yes
N31 . Dy1 . N36 . 70.42(13) yes
Dy1 . O2 . C3 . 136.2(4) yes
O2 . C3 . C4 . 123.2(5) yes
O2 . C3 . C1 . 117.6(6) yes
C4 . C3 . C1 . 119.2(6) yes
C3 . C4 . C5 . 124.7(5) yes
C3 . C4 . H41 . 116.7 no
C5 . C4 . H41 . 118.5 no
C4 . C5 . O6 . 125.5(5) yes
C4 . C5 . C7 . 118.9(5) yes
O6 . C5 . C7 . 115.5(5) yes
C5 . O6 . Dy1 . 135.2(3) yes
C5 . C7 . H73 . 108.4 no
C5 . C7 . H72 . 110.2 no
H73 . C7 . H72 . 109.8 no
C5 . C7 . H71 . 109.8 no
H73 . C7 . H71 . 109.7 no
H72 . C7 . H71 . 108.9 no
Dy1 . N8 . N9 . 120.5(3) yes
Dy1 . N8 . C12 . 129.5(3) yes
N9 . N8 . C12 . 104.5(4) yes
N8 . N9 . C10 . 110.0(4) yes
N8 . N9 . B13 . 121.3(4) yes
C10 . N9 . B13 . 128.7(4) yes
N9 . C10 . C11 . 108.6(5) yes
N9 . C10 . H101 . 124.8 no
C11 . C10 . H101 . 126.6 no
C10 . C11 . C12 . 105.1(5) yes
C10 . C11 . H111 . 127.0 no
C12 . C11 . H111 . 127.9 no
C11 . C12 . N8 . 111.8(5) yes
C11 . C12 . H121 . 124.4 no
N8 . C12 . H121 . 123.8 no
N9 . B13 . N14 . 110.3(4) yes
N9 . B13 . N19 . 107.8(4) yes
N14 . B13 . N19 . 110.2(4) yes
N9 . B13 . H131 . 109.8 no
N14 . B13 . H131 . 111.9 no
N19 . B13 . H131 . 106.7 no
B13 . N14 . N15 . 123.1(4) yes
B13 . N14 . C18 . 128.4(5) yes
N15 . N14 . C18 . 108.6(5) yes
Dy1 . N15 . N14 . 123.1(3) yes
Dy1 . N15 . C16 . 129.5(4) yes
N14 . N15 . C16 . 107.1(4) yes
N15 . C16 . C17 . 110.8(6) yes
N15 . C16 . H161 . 124.9 no
C17 . C16 . H161 . 124.3 no
C16 . C17 . C18 . 104.6(5) yes
C16 . C17 . H171 . 127.6 no
C18 . C17 . H171 . 127.8 no
C17 . C18 . N14 . 109.0(5) yes
C17 . C18 . H181 . 125.5 no
N14 . C18 . H181 . 125.4 no
B13 . N19 . N20 . 120.7(4) yes
B13 . N19 . C23 . 130.2(5) yes
N20 . N19 . C23 . 109.0(4) yes
Dy1 . N20 . N19 . 122.1(3) yes
Dy1 . N20 . C21 . 131.3(4) yes
N19 . N20 . C21 . 106.2(4) yes
N20 . C21 . C22 . 110.3(5) yes
N20 . C21 . H211 . 124.9 no
C22 . C21 . H211 . 124.8 no
C21 . C22 . C23 . 105.1(5) yes
C21 . C22 . H221 . 127.2 no
C23 . C22 . H221 . 127.7 no
C22 . C23 . N19 . 109.3(5) yes
C22 . C23 . H231 . 125.9 no
N19 . C23 . H231 . 124.8 no
Dy1 . N24 . N25 . 123.8(3) yes
Dy1 . N24 . C28 . 130.1(3) yes
N25 . N24 . C28 . 106.0(4) yes
N24 . N25 . C26 . 108.1(4) yes
N24 . N25 . B29 . 121.5(4) yes
C26 . N25 . B29 . 130.1(4) yes
N25 . C26 . C27 . 109.2(4) yes
N25 . C26 . H261 . 124.0 no
C27 . C26 . H261 . 126.8 no
C26 . C27 . C28 . 105.1(4) yes
C26 . C27 . H271 . 127.0 no
C28 . C27 . H271 . 127.9 no
C27 . C28 . N24 . 111.5(5) yes
C27 . C28 . H281 . 124.8 no
N24 . C28 . H281 . 123.7 no
N25 . B29 . N30 . 109.5(4) yes
N25 . B29 . N35 . 111.5(4) yes
N30 . B29 . N35 . 109.9(4) yes
N25 . B29 . H291 . 108.5 no
N30 . B29 . H291 . 108.6 no
N35 . B29 . H291 . 108.7 no
B29 . N30 . N31 . 119.9(3) yes
B29 . N30 . C34 . 129.8(4) yes
N31 . N30 . C34 . 110.3(4) yes
Dy1 . N31 . N30 . 124.6(3) yes
Dy1 . N31 . C32 . 129.6(3) yes
N30 . N31 . C32 . 105.6(4) yes
N31 . C32 . C33 . 111.1(5) yes
N31 . C32 . H321 . 123.5 no
C33 . C32 . H321 . 125.4 no
C32 . C33 . C34 . 106.0(4) yes
C32 . C33 . H331 . 127.9 no
C34 . C33 . H331 . 126.1 no
C33 . C34 . N30 . 107.0(4) yes
C33 . C34 . H341 . 127.3 no
N30 . C34 . H341 . 125.7 no
B29 . N35 . N36 . 122.4(4) yes
B29 . N35 . C39 . 128.8(5) yes
N36 . N35 . C39 . 108.8(4) yes
Dy1 . N36 . N35 . 123.4(3) yes
Dy1 . N36 . C37 . 131.1(4) yes
N35 . N36 . C37 . 105.5(4) yes
N36 . C37 . C38 . 110.8(6) yes
N36 . C37 . H371 . 123.6 no
C38 . C37 . H371 . 125.5 no
C37 . C38 . C39 . 105.1(5) yes
C37 . C38 . H381 . 127.5 no
C39 . C38 . H381 . 127.4 no
N35 . C39 . C38 . 109.7(6) yes
N35 . C39 . H391 . 124.9 no
C38 . C39 . H391 . 125.4 no
C3 . C1 . H13 . 110.0 no
C3 . C1 . H12 . 107.7 no
H13 . C1 . H12 . 109.4 no
C3 . C1 . H11 . 111.5 no
H13 . C1 . H11 . 109.2 no
H12 . C1 . H11 . 109.1 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
C33 . H331 . N35 3_564 154.39(16) 0.937 2.577 3.446(9) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 30/07/15 at 10:00:32
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   7,X'S) H   (  73,X'S) H   (  72,X'S) H   (  71,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE B   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  18,X'S) H   ( 181,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   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
RIDE B   (  29,X'S) H   ( 291,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) 
RIDE C   (   1,X'S) H   (  13,X'S) H   (  12,X'S) H   (  11,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 30/07/15 at 10:00:32
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/heptane'
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
