# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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 1026091'
_audit_update_record             
;
2014-09-25 deposited with the CCDC.
2015-05-12 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                   10.7017(5)
_cell_length_b                   22.8390(10)
_cell_length_c                   19.6186(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.3410(10)
_cell_angle_gamma                90
_cell_volume                     4787.0(4)

_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
Nd -0.1943 3.0179 22.6845 2.6625 19.6847 0.2106 12.7740 15.8850 2.8514 137.9030
1.9849 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
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'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
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'
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'


_cell_formula_units_Z            4

# Given Formula = C48 N2 Nd1 O3 
# Dc =      1.11 Fooo =   1788.00 Mu =     11.19 M =    796.78
# Found Formula = C45 H74 B1 N2 Nd1 O3 
# Dc =      1.17 FOOO =   1788.00 Mu =     11.20 M =    846.14

_chemical_formula_sum            'C45 H74 B1 N2 Nd1 O3'
_chemical_formula_moiety         'C38 H66 B1 N2 Nd1 O3, C7 H8'
_chemical_compound_source        ?
_chemical_formula_weight         846.14


_cell_measurement_reflns_used    8650
_cell_measurement_theta_min      2
_cell_measurement_theta_max      22
_cell_measurement_temperature    100

_exptl_crystal_description       platelet
_exptl_crystal_colour            'pale blue'
_exptl_crystal_size_min          0.030
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_max          0.250

_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1788
_exptl_absorpt_coefficient_mu    1.120

# Sheldrick geometric approximatio 0.90 0.97 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_T_max  0.97
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_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      100
_diffrn_reflns_number            9757
_reflns_number_total             9757
_diffrn_reflns_av_R_equivalents  0.107
# Number of reflections without Friedels Law is 9757 
# Number of reflections with Friedels Law is 0 
# Theoretical number of reflections is about 9781 


_diffrn_reflns_theta_min         1.370
_diffrn_reflns_theta_max         26.407
_diffrn_measured_fraction_theta_max 0.991

_diffrn_reflns_theta_full        25.879
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       24
_reflns_limit_h_min              -13
_reflns_limit_h_max              13
_reflns_limit_k_min              0
_reflns_limit_k_max              28
_reflns_limit_l_min              0
_reflns_limit_l_max              24

_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         -1.43
_refine_diff_density_max         2.82


# 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         5846
_refine_ls_number_restraints     0
_refine_ls_number_parameters     469
_oxford_refine_ls_R_factor_ref   0.0468
_refine_ls_wR_factor_ref         0.0521
_refine_ls_goodness_of_fit_ref   1.1281
_refine_ls_shift/su_max          0.0004083
_refine_ls_shift/su_mean         0.0000067


# The values computed from all data 
_oxford_reflns_number_all        9720
_refine_ls_R_factor_all          0.0934
_refine_ls_wR_factor_all         0.0853

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6453
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_gt          0.0553

# 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 # 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: 
 1.74 -0.434 1.13 
;

# 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
H1 H 0.5201 0.0577 0.1312 0.0350 1.0000 Uiso R . . . . .
H2 H 0.5316 0.1143 0.1034 0.0350 1.0000 Uiso R . . . . .
H3 H 0.5694 0.0982 0.1900 0.0350 1.0000 Uiso R . . . . .
H4 H 0.6949 0.0885 0.1299 0.0350 1.0000 Uiso R . . . . .
C1 C 0.0499(5) 0.0393(2) 0.0987(3) 0.0277 1.0000 Uani . . . . . .
C2 C 0.1203(5) 0.0572(2) 0.0368(3) 0.0285 1.0000 Uani . . . . . .
C3 C 0.3173(6) 0.0647(3) -0.0161(3) 0.0393 1.0000 Uani . . . . . .
C4 C 0.2629(7) -0.0252(3) 0.0370(3) 0.0400 1.0000 Uani . . . . . .
C5 C 0.2645(6) -0.0515(2) 0.2110(3) 0.0258 1.0000 Uani . . . . . .
C6 C 0.3094(6) -0.1096(2) 0.2112(3) 0.0270 1.0000 Uani . . . . . .
C7 C 0.2197(6) -0.1548(2) 0.2092(3) 0.0274 1.0000 Uani . . . . . .
C8 C 0.0929(6) -0.1453(2) 0.2083(3) 0.0287 1.0000 Uani . . . . . .
C9 C 0.0520(5) -0.0866(2) 0.2112(3) 0.0274 1.0000 Uani . . . . . .
C10 C 0.1367(6) -0.0407(2) 0.2128(3) 0.0255 1.0000 Uani . . . . . .
C11 C 0.0887(6) 0.0211(2) 0.2208(3) 0.0294 1.0000 Uani . . . . . .
C12 C -0.0047(6) -0.1949(2) 0.2040(3) 0.0322 1.0000 Uani . . . . . .
C13 C -0.0897(7) -0.1879(3) 0.1382(4) 0.0485 1.0000 Uani . . . . . .
C14 C -0.0873(6) -0.1930(3) 0.2657(3) 0.0367 1.0000 Uani . . . . . .
C15 C 0.0576(7) -0.2555(3) 0.2034(4) 0.0435 1.0000 Uani . . . . . .
C16 C 0.4499(6) -0.1230(3) 0.2131(3) 0.0362 1.0000 Uani . . . . . .
C17 C 0.5157(7) -0.0939(3) 0.2752(4) 0.0494 1.0000 Uani . . . . . .
C18 C 0.5082(6) -0.1017(3) 0.1478(3) 0.0383 1.0000 Uani . . . . . .
C19 C 0.4777(7) -0.1892(2) 0.2183(4) 0.0419 1.0000 Uani . . . . . .
C20 C 0.1573(5) 0.1916(2) 0.1071(3) 0.0234 1.0000 Uani . . . . . .
C21 C 0.1472(5) 0.2402(2) 0.0618(3) 0.0228 1.0000 Uani . . . . . .
C22 C 0.0273(5) 0.2586(2) 0.0392(3) 0.0256 1.0000 Uani . . . . . .
C23 C -0.0825(5) 0.2331(2) 0.0593(3) 0.0248 1.0000 Uani . . . . . .
C24 C -0.0696(5) 0.1864(2) 0.1056(3) 0.0269 1.0000 Uani . . . . . .
C25 C 0.0460(5) 0.1674(2) 0.1296(3) 0.0237 1.0000 Uani . . . . . .
C26 C 0.0537(5) 0.1197(2) 0.1831(3) 0.0251 1.0000 Uani . . . . . .
C27 C -0.2149(5) 0.2525(3) 0.0331(3) 0.0300 1.0000 Uani . . . . . .
C28 C -0.2783(6) 0.2016(3) -0.0077(3) 0.0403 1.0000 Uani . . . . . .
C29 C -0.2918(6) 0.2676(3) 0.0941(3) 0.0391 1.0000 Uani . . . . . .
C30 C -0.2112(6) 0.3058(3) -0.0135(3) 0.0370 1.0000 Uani . . . . . .
C31 C 0.2639(5) 0.2733(2) 0.0409(3) 0.0262 1.0000 Uani . . . . . .
C32 C 0.2309(5) 0.3243(2) -0.0082(3) 0.0306 1.0000 Uani . . . . . .
C33 C 0.3334(6) 0.2982(2) 0.1045(3) 0.0314 1.0000 Uani . . . . . .
C34 C 0.3537(6) 0.2327(3) 0.0043(3) 0.0317 1.0000 Uani . . . . . .
C35 C 0.3834(7) 0.1747(2) 0.2973(3) 0.0408 1.0000 Uani . . . . . .
C36 C 0.4996(7) 0.1682(3) 0.3446(4) 0.0478 1.0000 Uani . . . . . .
C37 C 0.4914(6) 0.1069(3) 0.3748(3) 0.0407 1.0000 Uani . . . . . .
C38 C 0.3742(7) 0.0807(3) 0.3403(3) 0.0436 1.0000 Uani . . . . . .
C39 C 0.0476(8) 0.0187(3) 0.6220(3) 0.0502 1.0000 Uani . . . . . .
C40 C -0.0024(9) -0.0357(3) 0.6013(4) 0.0533 1.0000 Uani . . . . . .
C41 C 0.0522(8) -0.0869(3) 0.6243(4) 0.0560 1.0000 Uani . . . . . .
C42 C 0.1577(9) -0.0860(4) 0.6662(5) 0.0640 1.0000 Uani . . . . . .
C43 C 0.2114(7) -0.0318(4) 0.6866(4) 0.0581 1.0000 Uani . . . . . .
C44 C 0.1556(7) 0.0188(3) 0.6635(4) 0.0495 1.0000 Uani . . . . . .
C45 C -0.0179(10) 0.0749(3) 0.5984(4) 0.0645 1.0000 Uani . . . . . .
N1 N 0.1115(5) 0.06234(19) 0.1635(2) 0.0255 1.0000 Uani . . . . . .
N2 N 0.2538(5) 0.0390(2) 0.0417(2) 0.0283 1.0000 Uani . . . . . .
O1 O 0.3418(4) -0.00523(16) 0.20639(19) 0.0282 1.0000 Uani . . . . . .
O2 O 0.2668(3) 0.16818(15) 0.12912(18) 0.0237 1.0000 Uani . . . . . .
O3 O 0.3486(4) 0.11503(16) 0.27914(19) 0.0341 1.0000 Uani . . . . . .
B1 B 0.5969(7) 0.0880(4) 0.1375(4) 0.0429 1.0000 Uani . . . . . .
Nd1 Nd 0.35079(3) 0.081888(12) 0.158682(15) 0.0236 1.0000 Uani . . . . . .
H41 H 0.3505 -0.0362 0.0372 0.0608 1.0000 Uiso R . . . . .
H43 H 0.2262 -0.0432 0.0757 0.0610 1.0000 Uiso R . . . . .
H42 H 0.2199 -0.0388 -0.0048 0.0609 1.0000 Uiso R . . . . .
H33 H 0.4042 0.0530 -0.0132 0.0590 1.0000 Uiso R . . . . .
H31 H 0.3106 0.1067 -0.0149 0.0586 1.0000 Uiso R . . . . .
H32 H 0.2760 0.0501 -0.0580 0.0588 1.0000 Uiso R . . . . .
H21 H 0.1164 0.0993 0.0315 0.0337 1.0000 Uiso R . . . . .
H22 H 0.0804 0.0395 -0.0033 0.0340 1.0000 Uiso R . . . . .
H11 H -0.0344 0.0539 0.0930 0.0340 1.0000 Uiso R . . . . .
H12 H 0.0470 -0.0027 0.1010 0.0343 1.0000 Uiso R . . . . .
H241 H -0.1411 0.1683 0.1203 0.0329 1.0000 Uiso R . . . . .
H303 H -0.2944 0.3161 -0.0296 0.0548 1.0000 Uiso R . . . . .
H302 H -0.1744 0.3382 0.0113 0.0547 1.0000 Uiso R . . . . .
H301 H -0.1624 0.2970 -0.0518 0.0547 1.0000 Uiso R . . . . .
H293 H -0.3738 0.2806 0.0782 0.0588 1.0000 Uiso R . . . . .
H292 H -0.2504 0.2975 0.1207 0.0587 1.0000 Uiso R . . . . .
H291 H -0.3004 0.2334 0.1220 0.0589 1.0000 Uiso R . . . . .
H281 H -0.3588 0.2136 -0.0265 0.0598 1.0000 Uiso R . . . . .
H283 H -0.2282 0.1892 -0.0441 0.0599 1.0000 Uiso R . . . . .
H282 H -0.2896 0.1692 0.0223 0.0598 1.0000 Uiso R . . . . .
H221 H 0.0198 0.2901 0.0089 0.0313 1.0000 Uiso R . . . . .
H343 H 0.4242 0.2547 -0.0093 0.0478 1.0000 Uiso R . . . . .
H342 H 0.3822 0.2019 0.0351 0.0475 1.0000 Uiso R . . . . .
H341 H 0.3091 0.2164 -0.0350 0.0478 1.0000 Uiso R . . . . .
H333 H 0.4059 0.3188 0.0911 0.0470 1.0000 Uiso R . . . . .
H332 H 0.2792 0.3252 0.1267 0.0469 1.0000 Uiso R . . . . .
H331 H 0.3596 0.2676 0.1354 0.0467 1.0000 Uiso R . . . . .
H322 H 0.3076 0.3418 -0.0210 0.0459 1.0000 Uiso R . . . . .
H321 H 0.1823 0.3525 0.0148 0.0459 1.0000 Uiso R . . . . .
H323 H 0.1845 0.3103 -0.0482 0.0459 1.0000 Uiso R . . . . .
H261 H 0.1034 0.1347 0.2221 0.0298 1.0000 Uiso R . . . . .
H262 H -0.0304 0.1116 0.1963 0.0296 1.0000 Uiso R . . . . .
H111 H 0.1303 0.0371 0.2620 0.0358 1.0000 Uiso R . . . . .
H112 H -0.0009 0.0192 0.2260 0.0361 1.0000 Uiso R . . . . .
H91 H -0.0333 -0.0783 0.2119 0.0325 1.0000 Uiso R . . . . .
H142 H -0.1496 -0.2234 0.2620 0.0556 1.0000 Uiso R . . . . .
H143 H -0.0365 -0.1982 0.3070 0.0556 1.0000 Uiso R . . . . .
H141 H -0.1286 -0.1556 0.2668 0.0556 1.0000 Uiso R . . . . .
H152 H -0.0058 -0.2849 0.1977 0.0660 1.0000 Uiso R . . . . .
H153 H 0.1053 -0.2617 0.2453 0.0660 1.0000 Uiso R . . . . .
H151 H 0.1120 -0.2577 0.1663 0.0659 1.0000 Uiso R . . . . .
H133 H -0.1509 -0.2186 0.1356 0.0730 1.0000 Uiso R . . . . .
H131 H -0.0403 -0.1902 0.0992 0.0728 1.0000 Uiso R . . . . .
H132 H -0.1327 -0.1509 0.1379 0.0729 1.0000 Uiso R . . . . .
H71 H 0.2474 -0.1933 0.2085 0.0339 1.0000 Uiso R . . . . .
H192 H 0.5673 -0.1947 0.2219 0.0628 1.0000 Uiso R . . . . .
H191 H 0.4409 -0.2049 0.2583 0.0628 1.0000 Uiso R . . . . .
H193 H 0.4420 -0.2078 0.1777 0.0627 1.0000 Uiso R . . . . .
H182 H 0.5968 -0.1098 0.1502 0.0579 1.0000 Uiso R . . . . .
H181 H 0.4959 -0.0602 0.1436 0.0580 1.0000 Uiso R . . . . .
H183 H 0.4685 -0.1209 0.1085 0.0577 1.0000 Uiso R . . . . .
H171 H 0.6035 -0.1026 0.2758 0.0740 1.0000 Uiso R . . . . .
H173 H 0.4825 -0.1088 0.3164 0.0737 1.0000 Uiso R . . . . .
H172 H 0.5044 -0.0523 0.2727 0.0738 1.0000 Uiso R . . . . .
H381 H 0.3046 0.0838 0.3696 0.0520 1.0000 Uiso R . . . . .
H382 H 0.3872 0.0401 0.3291 0.0520 1.0000 Uiso R . . . . .
H372 H 0.4837 0.1087 0.4235 0.0488 1.0000 Uiso R . . . . .
H371 H 0.5642 0.0842 0.3645 0.0490 1.0000 Uiso R . . . . .
H361 H 0.5010 0.1976 0.3805 0.0569 1.0000 Uiso R . . . . .
H362 H 0.5753 0.1716 0.3194 0.0571 1.0000 Uiso R . . . . .
H351 H 0.3164 0.1932 0.3209 0.0481 1.0000 Uiso R . . . . .
H352 H 0.4008 0.1972 0.2567 0.0482 1.0000 Uiso R . . . . .
H431 H 0.2838 -0.0304 0.7149 0.0709 1.0000 Uiso R . . . . .
H441 H 0.1915 0.0542 0.6769 0.0602 1.0000 Uiso R . . . . .
H451 H 0.0373 0.1071 0.6069 0.0979 1.0000 Uiso R . . . . .
H453 H -0.0917 0.0808 0.6230 0.0979 1.0000 Uiso R . . . . .
H452 H -0.0412 0.0725 0.5498 0.0980 1.0000 Uiso R . . . . .
H401 H -0.0734 -0.0373 0.5716 0.0640 1.0000 Uiso R . . . . .
H411 H 0.0163 -0.1227 0.6113 0.0679 1.0000 Uiso R . . . . .
H421 H 0.1944 -0.1207 0.6818 0.0789 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.2546(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
H1 . B1 . 1.076 no
H2 . B1 . 1.115 no
H3 . B1 . 1.112 no
H4 . B1 . 1.067 no
C1 . C2 . 1.523(7) yes
C1 . N1 . 1.494(7) yes
C1 . H11 . 0.963 no
C1 . H12 . 0.959 no
C2 . N2 . 1.486(8) yes
C2 . H21 . 0.968 no
C2 . H22 . 0.962 no
C3 . N2 . 1.477(8) yes
C3 . H33 . 0.966 no
C3 . H31 . 0.963 no
C3 . H32 . 0.969 no
C4 . N2 . 1.473(8) yes
C4 . H41 . 0.970 no
C4 . H43 . 0.966 no
C4 . H42 . 0.969 no
C5 . C6 . 1.412(7) yes
C5 . C10 . 1.392(8) yes
C5 . O1 . 1.349(6) yes
C6 . C7 . 1.408(8) yes
C6 . C16 . 1.532(9) yes
C7 . C8 . 1.373(8) yes
C7 . H71 . 0.928 no
C8 . C9 . 1.415(8) yes
C8 . C12 . 1.539(8) yes
C9 . C10 . 1.384(8) yes
C9 . H91 . 0.932 no
C10 . C11 . 1.512(7) yes
C11 . N1 . 1.498(7) yes
C11 . H111 . 0.972 no
C11 . H112 . 0.971 no
C12 . C13 . 1.545(9) yes
C12 . C14 . 1.540(8) yes
C12 . C15 . 1.536(9) yes
C13 . H133 . 0.959 no
C13 . H131 . 0.956 no
C13 . H132 . 0.961 no
C14 . H142 . 0.961 no
C14 . H143 . 0.956 no
C14 . H141 . 0.963 no
C15 . H152 . 0.957 no
C15 . H153 . 0.953 no
C15 . H151 . 0.959 no
C16 . C17 . 1.523(9) yes
C16 . C18 . 1.537(8) yes
C16 . C19 . 1.542(8) yes
C17 . H171 . 0.960 no
C17 . H173 . 0.964 no
C17 . H172 . 0.959 no
C18 . H182 . 0.965 no
C18 . H181 . 0.960 no
C18 . H183 . 0.965 no
C19 . H192 . 0.966 no
C19 . H191 . 0.967 no
C19 . H193 . 0.963 no
C20 . C21 . 1.422(7) yes
C20 . C25 . 1.407(7) yes
C20 . O2 . 1.337(6) yes
C21 . C22 . 1.398(7) yes
C21 . C31 . 1.536(7) yes
C22 . C23 . 1.388(8) yes
C22 . H221 . 0.934 no
C23 . C24 . 1.403(8) yes
C23 . C27 . 1.544(8) yes
C24 . C25 . 1.369(8) yes
C24 . H241 . 0.930 no
C25 . C26 . 1.512(7) yes
C26 . N1 . 1.508(7) yes
C26 . H261 . 0.969 no
C26 . H262 . 0.969 no
C27 . C28 . 1.546(8) yes
C27 . C29 . 1.529(8) yes
C27 . C30 . 1.524(8) yes
C28 . H281 . 0.958 no
C28 . H283 . 0.960 no
C28 . H282 . 0.958 no
C29 . H293 . 0.961 no
C29 . H292 . 0.955 no
C29 . H291 . 0.961 no
C30 . H303 . 0.958 no
C30 . H302 . 0.958 no
C30 . H301 . 0.961 no
C31 . C32 . 1.539(7) yes
C31 . C33 . 1.525(8) yes
C31 . C34 . 1.543(8) yes
C32 . H322 . 0.960 no
C32 . H321 . 0.957 no
C32 . H323 . 0.960 no
C33 . H333 . 0.957 no
C33 . H332 . 0.966 no
C33 . H331 . 0.958 no
C34 . H343 . 0.959 no
C34 . H342 . 0.964 no
C34 . H341 . 0.958 no
C35 . C36 . 1.516(9) yes
C35 . O3 . 1.452(7) yes
C35 . H351 . 0.972 no
C35 . H352 . 0.976 no
C36 . C37 . 1.524(9) yes
C36 . H361 . 0.972 no
C36 . H362 . 0.976 no
C37 . C38 . 1.514(10) yes
C37 . H372 . 0.966 no
C37 . H371 . 0.966 no
C38 . O3 . 1.446(7) yes
C38 . H381 . 0.970 no
C38 . H382 . 0.963 no
C39 . C40 . 1.403(10) yes
C39 . C44 . 1.375(11) yes
C39 . C45 . 1.522(11) yes
C40 . C41 . 1.371(11) yes
C40 . H401 . 0.931 no
C41 . C42 . 1.357(12) yes
C41 . H411 . 0.933 no
C42 . C43 . 1.413(12) yes
C42 . H421 . 0.929 no
C43 . C44 . 1.366(11) yes
C43 . H431 . 0.927 no
C44 . H441 . 0.927 no
C45 . H451 . 0.951 no
C45 . H453 . 0.959 no
C45 . H452 . 0.972 no
N1 . Nd1 . 2.607(5) yes
N2 . Nd1 . 2.651(5) yes
O1 . Nd1 . 2.203(4) yes
O2 . Nd1 . 2.229(3) yes
O3 . Nd1 . 2.483(4) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . N1 . 111.7(4) yes
C2 . C1 . H11 . 108.5 no
N1 . C1 . H11 . 109.9 no
C2 . C1 . H12 . 108.9 no
N1 . C1 . H12 . 109.1 no
H11 . C1 . H12 . 108.7 no
C1 . C2 . N2 . 113.1(5) yes
C1 . C2 . H21 . 109.5 no
N2 . C2 . H21 . 108.7 no
C1 . C2 . H22 . 108.9 no
N2 . C2 . H22 . 108.3 no
H21 . C2 . H22 . 108.3 no
N2 . C3 . H33 . 109.3 no
N2 . C3 . H31 . 109.8 no
H33 . C3 . H31 . 110.2 no
N2 . C3 . H32 . 107.9 no
H33 . C3 . H32 . 110.1 no
H31 . C3 . H32 . 109.5 no
N2 . C4 . H41 . 108.9 no
N2 . C4 . H43 . 110.0 no
H41 . C4 . H43 . 109.0 no
N2 . C4 . H42 . 110.1 no
H41 . C4 . H42 . 109.3 no
H43 . C4 . H42 . 109.5 no
C6 . C5 . C10 . 120.1(5) yes
C6 . C5 . O1 . 121.8(5) yes
C10 . C5 . O1 . 118.1(5) yes
C5 . C6 . C7 . 117.2(5) yes
C5 . C6 . C16 . 121.4(5) yes
C7 . C6 . C16 . 121.4(5) yes
C6 . C7 . C8 . 123.8(5) yes
C6 . C7 . H71 . 118.4 no
C8 . C7 . H71 . 117.8 no
C7 . C8 . C9 . 117.2(5) yes
C7 . C8 . C12 . 123.5(5) yes
C9 . C8 . C12 . 119.3(5) yes
C8 . C9 . C10 . 121.0(5) yes
C8 . C9 . H91 . 119.9 no
C10 . C9 . H91 . 119.1 no
C5 . C10 . C9 . 120.6(5) yes
C5 . C10 . C11 . 120.5(5) yes
C9 . C10 . C11 . 118.8(5) yes
C10 . C11 . N1 . 116.0(4) yes
C10 . C11 . H111 . 107.3 no
N1 . C11 . H111 . 107.5 no
C10 . C11 . H112 . 108.3 no
N1 . C11 . H112 . 108.1 no
H111 . C11 . H112 . 109.6 no
C8 . C12 . C13 . 109.5(5) yes
C8 . C12 . C14 . 110.9(5) yes
C13 . C12 . C14 . 108.5(6) yes
C8 . C12 . C15 . 111.7(5) yes
C13 . C12 . C15 . 108.7(5) yes
C14 . C12 . C15 . 107.5(5) yes
C12 . C13 . H133 . 109.6 no
C12 . C13 . H131 . 109.7 no
H133 . C13 . H131 . 109.0 no
C12 . C13 . H132 . 110.7 no
H133 . C13 . H132 . 108.5 no
H131 . C13 . H132 . 109.3 no
C12 . C14 . H142 . 110.4 no
C12 . C14 . H143 . 109.8 no
H142 . C14 . H143 . 109.5 no
C12 . C14 . H141 . 109.1 no
H142 . C14 . H141 . 108.9 no
H143 . C14 . H141 . 109.2 no
C12 . C15 . H152 . 109.2 no
C12 . C15 . H153 . 109.7 no
H152 . C15 . H153 . 109.7 no
C12 . C15 . H151 . 109.7 no
H152 . C15 . H151 . 109.4 no
H153 . C15 . H151 . 109.1 no
C6 . C16 . C17 . 109.9(5) yes
C6 . C16 . C18 . 111.2(5) yes
C17 . C16 . C18 . 109.7(6) yes
C6 . C16 . C19 . 112.5(5) yes
C17 . C16 . C19 . 107.2(5) yes
C18 . C16 . C19 . 106.2(5) yes
C16 . C17 . H171 . 109.1 no
C16 . C17 . H173 . 109.9 no
H171 . C17 . H173 . 109.0 no
C16 . C17 . H172 . 110.0 no
H171 . C17 . H172 . 109.0 no
H173 . C17 . H172 . 109.8 no
C16 . C18 . H182 . 110.1 no
C16 . C18 . H181 . 109.0 no
H182 . C18 . H181 . 108.9 no
C16 . C18 . H183 . 109.9 no
H182 . C18 . H183 . 109.7 no
H181 . C18 . H183 . 109.2 no
C16 . C19 . H192 . 108.7 no
C16 . C19 . H191 . 109.4 no
H192 . C19 . H191 . 110.0 no
C16 . C19 . H193 . 108.2 no
H192 . C19 . H193 . 110.3 no
H191 . C19 . H193 . 110.2 no
C21 . C20 . C25 . 117.9(5) yes
C21 . C20 . O2 . 123.2(5) yes
C25 . C20 . O2 . 119.0(5) yes
C20 . C21 . C22 . 117.9(5) yes
C20 . C21 . C31 . 121.2(5) yes
C22 . C21 . C31 . 120.9(5) yes
C21 . C22 . C23 . 124.1(5) yes
C21 . C22 . H221 . 118.4 no
C23 . C22 . H221 . 117.5 no
C22 . C23 . C24 . 116.8(5) yes
C22 . C23 . C27 . 124.1(5) yes
C24 . C23 . C27 . 119.1(5) yes
C23 . C24 . C25 . 121.0(5) yes
C23 . C24 . H241 . 119.2 no
C25 . C24 . H241 . 119.7 no
C20 . C25 . C24 . 122.2(5) yes
C20 . C25 . C26 . 119.2(5) yes
C24 . C25 . C26 . 118.6(5) yes
C25 . C26 . N1 . 117.1(4) yes
C25 . C26 . H261 . 107.4 no
N1 . C26 . H261 . 107.1 no
C25 . C26 . H262 . 108.0 no
N1 . C26 . H262 . 107.7 no
H261 . C26 . H262 . 109.3 no
C23 . C27 . C28 . 108.8(5) yes
C23 . C27 . C29 . 109.3(5) yes
C28 . C27 . C29 . 109.6(5) yes
C23 . C27 . C30 . 111.9(5) yes
C28 . C27 . C30 . 108.4(5) yes
C29 . C27 . C30 . 108.8(5) yes
C27 . C28 . H281 . 109.9 no
C27 . C28 . H283 . 111.0 no
H281 . C28 . H283 . 109.1 no
C27 . C28 . H282 . 109.2 no
H281 . C28 . H282 . 108.4 no
H283 . C28 . H282 . 109.1 no
C27 . C29 . H293 . 109.8 no
C27 . C29 . H292 . 109.7 no
H293 . C29 . H292 . 110.0 no
C27 . C29 . H291 . 109.7 no
H293 . C29 . H291 . 108.7 no
H292 . C29 . H291 . 109.0 no
C27 . C30 . H303 . 109.8 no
C27 . C30 . H302 . 109.7 no
H303 . C30 . H302 . 109.0 no
C27 . C30 . H301 . 109.7 no
H303 . C30 . H301 . 109.2 no
H302 . C30 . H301 . 109.5 no
C21 . C31 . C32 . 112.3(5) yes
C21 . C31 . C33 . 109.3(4) yes
C32 . C31 . C33 . 108.2(5) yes
C21 . C31 . C34 . 111.5(4) yes
C32 . C31 . C34 . 106.9(4) yes
C33 . C31 . C34 . 108.5(5) yes
C31 . C32 . H322 . 108.1 no
C31 . C32 . H321 . 109.1 no
H322 . C32 . H321 . 109.8 no
C31 . C32 . H323 . 110.4 no
H322 . C32 . H323 . 109.5 no
H321 . C32 . H323 . 109.9 no
C31 . C33 . H333 . 108.9 no
C31 . C33 . H332 . 109.3 no
H333 . C33 . H332 . 109.2 no
C31 . C33 . H331 . 110.8 no
H333 . C33 . H331 . 108.7 no
H332 . C33 . H331 . 110.0 no
C31 . C34 . H343 . 109.6 no
C31 . C34 . H342 . 109.2 no
H343 . C34 . H342 . 109.4 no
C31 . C34 . H341 . 108.2 no
H343 . C34 . H341 . 110.0 no
H342 . C34 . H341 . 110.4 no
C36 . C35 . O3 . 104.3(5) yes
C36 . C35 . H351 . 110.7 no
O3 . C35 . H351 . 109.9 no
C36 . C35 . H352 . 111.3 no
O3 . C35 . H352 . 110.6 no
H351 . C35 . H352 . 109.9 no
C35 . C36 . C37 . 105.3(5) yes
C35 . C36 . H361 . 110.6 no
C37 . C36 . H361 . 110.5 no
C35 . C36 . H362 . 111.0 no
C37 . C36 . H362 . 109.8 no
H361 . C36 . H362 . 109.5 no
C36 . C37 . C38 . 104.8(5) yes
C36 . C37 . H372 . 110.8 no
C38 . C37 . H372 . 110.1 no
C36 . C37 . H371 . 110.2 no
C38 . C37 . H371 . 110.5 no
H372 . C37 . H371 . 110.3 no
C37 . C38 . O3 . 105.6(5) yes
C37 . C38 . H381 . 110.5 no
O3 . C38 . H381 . 109.7 no
C37 . C38 . H382 . 110.8 no
O3 . C38 . H382 . 110.9 no
H381 . C38 . H382 . 109.4 no
C40 . C39 . C44 . 117.8(7) yes
C40 . C39 . C45 . 119.9(8) yes
C44 . C39 . C45 . 122.3(7) yes
C39 . C40 . C41 . 120.8(8) yes
C39 . C40 . H401 . 119.9 no
C41 . C40 . H401 . 119.3 no
C40 . C41 . C42 . 120.6(8) yes
C40 . C41 . H411 . 119.7 no
C42 . C41 . H411 . 119.6 no
C41 . C42 . C43 . 119.7(8) yes
C41 . C42 . H421 . 120.5 no
C43 . C42 . H421 . 119.9 no
C42 . C43 . C44 . 119.0(8) yes
C42 . C43 . H431 . 120.8 no
C44 . C43 . H431 . 120.3 no
C39 . C44 . C43 . 122.1(7) yes
C39 . C44 . H441 . 119.4 no
C43 . C44 . H441 . 118.5 no
C39 . C45 . H451 . 109.2 no
C39 . C45 . H453 . 110.0 no
H451 . C45 . H453 . 108.9 no
C39 . C45 . H452 . 109.7 no
H451 . C45 . H452 . 109.6 no
H453 . C45 . H452 . 109.3 no
C26 . N1 . C11 . 105.6(4) yes
C26 . N1 . C1 . 110.9(4) yes
C11 . N1 . C1 . 109.5(4) yes
C26 . N1 . Nd1 . 106.2(3) yes
C11 . N1 . Nd1 . 109.8(3) yes
C1 . N1 . Nd1 . 114.5(3) yes
C2 . N2 . C3 . 108.8(5) yes
C2 . N2 . C4 . 110.0(5) yes
C3 . N2 . C4 . 108.2(5) yes
C2 . N2 . Nd1 . 106.2(3) yes
C3 . N2 . Nd1 . 110.1(4) yes
C4 . N2 . Nd1 . 113.5(4) yes
C5 . O1 . Nd1 . 141.1(3) yes
C20 . O2 . Nd1 . 140.4(3) yes
C35 . O3 . C38 . 105.8(4) yes
C35 . O3 . Nd1 . 120.2(3) yes
C38 . O3 . Nd1 . 127.7(4) yes
H2 . B1 . H3 . 104.6 no
H2 . B1 . H1 . 80.2 no
H3 . B1 . H1 . 90.0 no
H2 . B1 . H4 . 119.7 no
H3 . B1 . H4 . 116.3 no
H1 . B1 . H4 . 137.8 no
N2 . Nd1 . N1 . 68.43(14) yes
N2 . Nd1 . O3 . 155.76(15) yes
N1 . Nd1 . O3 . 87.35(14) yes
N2 . Nd1 . O2 . 88.28(14) yes
N1 . Nd1 . O2 . 77.23(13) yes
O3 . Nd1 . O2 . 87.26(13) yes
N2 . Nd1 . O1 . 90.54(14) yes
N1 . Nd1 . O1 . 76.27(14) yes
O3 . Nd1 . O1 . 82.41(13) yes
O2 . Nd1 . O1 . 151.92(14) 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
C2 . H21 . C20 . 137.64(17) 0.968 2.599 3.378(9) yes
C34 . H342 . O2 . 123.79(17) 0.964 2.405 3.048(9) yes
C33 . H331 . O2 . 122.49(16) 0.958 2.477 3.099(9) yes
C18 . H181 . O1 . 123.55(17) 0.960 2.460 3.096(9) yes
C17 . H172 . O1 . 124.28(19) 0.959 2.369 3.015(9) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 03/11/11 at 17:40:23
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
RIDE C   (   1,X'S) H   (  11,X'S) H   (  12,X'S) 
RIDE C   (   2,X'S) H   (  21,X'S) H   (  22,X'S) 
RIDE C   (   3,X'S) H   (  33,X'S) H   (  31,X'S) H   (  32,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) H   (  43,X'S) H   (  42,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) H   ( 112,X'S) 
RIDE C   (  13,X'S) H   ( 133,X'S) H   ( 131,X'S) H   ( 132,X'S) 
RIDE C   (  14,X'S) H   ( 142,X'S) H   ( 143,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 152,X'S) H   ( 153,X'S) H   ( 151,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) H   ( 173,X'S) H   ( 172,X'S) 
RIDE C   (  18,X'S) H   ( 182,X'S) H   ( 181,X'S) H   ( 183,X'S) 
RIDE C   (  19,X'S) H   ( 192,X'S) H   ( 191,X'S) H   ( 193,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) H   ( 262,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) H   ( 283,X'S) H   ( 282,X'S) 
RIDE C   (  29,X'S) H   ( 293,X'S) H   ( 292,X'S) H   ( 291,X'S) 
RIDE C   (  30,X'S) H   ( 303,X'S) H   ( 302,X'S) H   ( 301,X'S) 
RIDE C   (  32,X'S) H   ( 322,X'S) H   ( 321,X'S) H   ( 323,X'S) 
RIDE C   (  33,X'S) H   ( 333,X'S) H   ( 332,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 343,X'S) H   ( 342,X'S) H   ( 341,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) H   ( 352,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) H   ( 362,X'S) 
RIDE C   (  37,X'S) H   ( 372,X'S) H   ( 371,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) H   ( 382,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) H   ( 453,X'S) H   ( 452,X'S) 
REM TOO MANY H ATOMS ON B   (   1), - 4 
RIDE B   (   1,X'S) H   (   2,X'S) H   (   3,X'S) H   (   1,X'S) H   (   4,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 03/11/11 at 17:40:23
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1026092'
_audit_update_record             
;
2014-10-20 deposited with the CCDC.
2015-05-12 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                   10.9086(2)
_cell_length_b                   12.4311(3)
_cell_length_c                   14.3552(3)
_cell_angle_alpha                82.6030(10)
_cell_angle_beta                 86.468(2)
_cell_angle_gamma                87.0250(10)
_cell_volume                     1924.88(7)

_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
Nd -0.1943 3.0179 22.6845 2.6625 19.6847 0.2106 12.7740 15.8850 2.8514 137.9030
1.9849 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
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'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
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'
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'


_cell_formula_units_Z            1

# Given Formula = C80 H80 B2 N4 Nd4 O8 
# Dc =      1.57 Fooo =    779.00 Mu =     27.08 M =    912.06
# Found Formula = C79 H115 B2 N4 Nd2 O4 
# Dc =      1.29 FOOO =    779.00 Mu =     13.82 M =    747.45

_chemical_formula_sum            'C79 H115 B2 N4 Nd2 O4'
_chemical_formula_moiety         'C72 H108 B2 N4 Nd2 O4, C7 H7'
_chemical_compound_source        ?
_chemical_formula_weight         1494.91


_cell_measurement_reflns_used    3697
_cell_measurement_theta_min      2
_cell_measurement_theta_max      24
_cell_measurement_temperature    100

_exptl_crystal_description       platelet
_exptl_crystal_colour            blue
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_max          0.150

_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             779
_exptl_absorpt_coefficient_mu    1.382

# Sheldrick geometric approximatio 0.88 0.93 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.93
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_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      100
_diffrn_reflns_number            26632
_reflns_number_total             7861
_diffrn_reflns_av_R_equivalents  0.072
# Number of reflections without Friedels Law is 7861 
# Number of reflections with Friedels Law is 0 
# Theoretical number of reflections is about 7883 


_diffrn_reflns_theta_min         1.433
_diffrn_reflns_theta_max         26.382
_diffrn_measured_fraction_theta_max 0.996

_diffrn_reflns_theta_full        26.382
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_reflns_limit_h_min              -13
_reflns_limit_h_max              13
_reflns_limit_k_min              -15
_reflns_limit_k_max              15
_reflns_limit_l_min              0
_reflns_limit_l_max              17

_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         -0.71
_refine_diff_density_max         0.70


# 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         5930
_refine_ls_number_restraints     0
_refine_ls_number_parameters     415
_oxford_refine_ls_R_factor_ref   0.0348
_refine_ls_wR_factor_ref         0.0343
_refine_ls_goodness_of_fit_ref   1.1176
_refine_ls_shift/su_max          0.0012533
_refine_ls_shift/su_mean         0.0000391


# The values computed from all data 
_oxford_reflns_number_all        7829
_refine_ls_R_factor_all          0.0579
_refine_ls_wR_factor_all         0.0425

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6396
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_gt          0.0356

# 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 # 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: 
 1.99 -1.60 1.12 
;

# 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
B1 B 1.1743(4) 0.2538(4) 0.6024(3) 0.0253 1.0000 Uani . . . . . .
H1 H 1.1597 0.3274 0.6399 0.0316 1.0000 Uiso . . . . . .
H2 H 1.0958 0.1993 0.6185 0.0316 1.0000 Uiso . . . . . .
H3 H 1.1641 0.2859 0.5208 0.0316 1.0000 Uiso . . . . . .
H4 H 1.2711 0.2114 0.6109 0.0316 1.0000 Uiso . . . . . .
N2 N 0.8880(3) 0.2086(2) 0.4875(2) 0.0184 1.0000 Uani . . . . . .
N1 N 0.7299(3) 0.3822(2) 0.5398(2) 0.0154 1.0000 Uani . . . . . .
O1 O 0.8625(2) 0.3008(2) 0.70414(17) 0.0182 1.0000 Uani . . . . . .
O2 O 1.0295(2) 0.5418(2) 0.58459(17) 0.0151 1.0000 Uani . . . . . .
Nd1 Nd 0.96267(2) 0.361821(18) 0.574522(16) 0.0135 1.0000 Uani . . . . . .
C3 C 1.1040(3) 0.5687(3) 0.6517(2) 0.0147 1.0000 Uani . . . . . .
C4 C 1.2314(3) 0.5585(3) 0.6322(3) 0.0167 1.0000 Uani . . . . . .
C5 C 0.7174(3) 0.4719(3) 0.4610(2) 0.0162 1.0000 Uani . . . . . .
C7 C 0.6794(4) 0.2816(3) 0.5170(3) 0.0188 1.0000 Uani . . . . . .
C8 C 0.7702(4) 0.2122(3) 0.4646(3) 0.0170 1.0000 Uani . . . . . .
C10 C 0.9670(4) 0.1381(3) 0.4493(3) 0.0222 1.0000 Uani . . . . . .
C11 C 0.9337(4) 0.0705(3) 0.3872(3) 0.0253 1.0000 Uani . . . . . .
C12 C 0.8141(4) 0.0755(3) 0.3627(3) 0.0276 1.0000 Uani . . . . . .
C13 C 0.7306(4) 0.1470(3) 0.4017(3) 0.0212 1.0000 Uani . . . . . .
H131 H 0.6491 0.1520 0.3869 0.0249 1.0000 Uiso R . . . . .
H121 H 0.7890 0.0318 0.3205 0.0337 1.0000 Uiso R . . . . .
H111 H 0.9904 0.0231 0.3625 0.0297 1.0000 Uiso R . . . . .
H101 H 1.0483 0.1347 0.4671 0.0257 1.0000 Uiso R . . . . .
H71 H 0.6555 0.2378 0.5751 0.0233 1.0000 Uiso R . . . . .
H72 H 0.6075 0.3002 0.4805 0.0228 1.0000 Uiso R . . . . .
C14 C 0.6625(3) 0.4191(3) 0.6251(2) 0.0164 1.0000 Uani . . . . . .
C15 C 0.6467(3) 0.3335(3) 0.7088(3) 0.0173 1.0000 Uani . . . . . .
C16 C 0.7515(3) 0.2775(3) 0.7465(3) 0.0178 1.0000 Uani . . . . . .
C18 C 0.7378(3) 0.1987(3) 0.8264(3) 0.0183 1.0000 Uani . . . . . .
C19 C 0.6187(4) 0.1802(3) 0.8637(3) 0.0202 1.0000 Uani . . . . . .
C20 C 0.5134(3) 0.2355(3) 0.8274(3) 0.0183 1.0000 Uani . . . . . .
C21 C 0.5311(3) 0.3116(3) 0.7494(3) 0.0176 1.0000 Uani . . . . . .
H211 H 0.4638 0.3492 0.7236 0.0220 1.0000 Uiso R . . . . .
C22 C 0.3850(4) 0.2080(3) 0.8721(3) 0.0222 1.0000 Uani . . . . . .
C23 C 0.3844(4) 0.1976(4) 0.9796(3) 0.0257 1.0000 Uani . . . . . .
H233 H 0.3029 0.1836 1.0053 0.0389 1.0000 Uiso R . . . . .
H232 H 0.4092 0.2649 0.9987 0.0392 1.0000 Uiso R . . . . .
H231 H 0.4397 0.1389 1.0031 0.0391 1.0000 Uiso R . . . . .
C24 C 0.2874(4) 0.2953(4) 0.8412(3) 0.0332 1.0000 Uani . . . . . .
H241 H 0.2096 0.2780 0.8728 0.0483 1.0000 Uiso R . . . . .
H242 H 0.3119 0.3641 0.8565 0.0481 1.0000 Uiso R . . . . .
H243 H 0.2794 0.3013 0.7744 0.0476 1.0000 Uiso R . . . . .
C25 C 0.3494(4) 0.1002(4) 0.8425(3) 0.0331 1.0000 Uani . . . . . .
H251 H 0.2694 0.0818 0.8692 0.0507 1.0000 Uiso R . . . . .
H252 H 0.4086 0.0436 0.8635 0.0507 1.0000 Uiso R . . . . .
H253 H 0.3495 0.1062 0.7756 0.0506 1.0000 Uiso R . . . . .
H191 H 0.6074 0.1279 0.9157 0.0236 1.0000 Uiso R . . . . .
C26 C 0.8497(4) 0.1349(3) 0.8686(3) 0.0225 1.0000 Uani . . . . . .
C27 C 0.8130(4) 0.0536(4) 0.9547(3) 0.0320 1.0000 Uani . . . . . .
H271 H 0.8850 0.0145 0.9779 0.0455 1.0000 Uiso R . . . . .
H272 H 0.7738 0.0919 1.0035 0.0459 1.0000 Uiso R . . . . .
H273 H 0.7575 0.0031 0.9371 0.0457 1.0000 Uiso R . . . . .
C28 C 0.9393(4) 0.2124(4) 0.9003(3) 0.0288 1.0000 Uani . . . . . .
H282 H 1.0068 0.1714 0.9288 0.0417 1.0000 Uiso R . . . . .
H281 H 0.8970 0.2542 0.9448 0.0421 1.0000 Uiso R . . . . .
H283 H 0.9702 0.2608 0.8474 0.0418 1.0000 Uiso R . . . . .
C29 C 0.9156(4) 0.0685(4) 0.7954(3) 0.0319 1.0000 Uani . . . . . .
H293 H 0.9852 0.0282 0.8227 0.0459 1.0000 Uiso R . . . . .
H292 H 0.8605 0.0183 0.7771 0.0458 1.0000 Uiso R . . . . .
H291 H 0.9452 0.1169 0.7421 0.0457 1.0000 Uiso R . . . . .
H142 H 0.7069 0.4777 0.6437 0.0197 1.0000 Uiso R . . . . .
H141 H 0.5817 0.4485 0.6071 0.0202 1.0000 Uiso R . . . . .
H51 H 0.7587 0.5337 0.4764 0.0187 1.0000 Uiso R . . . . .
H52 H 0.6304 0.4917 0.4560 0.0189 1.0000 Uiso R . . . . .
C30 C 1.3145(3) 0.5792(3) 0.6966(3) 0.0183 1.0000 Uani . . . . . .
C31 C 1.2754(4) 0.6154(3) 0.7807(3) 0.0202 1.0000 Uani . . . . . .
C32 C 1.1477(4) 0.6293(3) 0.7978(3) 0.0208 1.0000 Uani . . . . . .
C33 C 1.0598(3) 0.6085(3) 0.7364(3) 0.0167 1.0000 Uani . . . . . .
C34 C 0.9232(4) 0.6262(3) 0.7686(3) 0.0205 1.0000 Uani . . . . . .
C35 C 0.8403(4) 0.6671(4) 0.6883(3) 0.0289 1.0000 Uani . . . . . .
H351 H 0.7569 0.6741 0.7130 0.0429 1.0000 Uiso R . . . . .
H352 H 0.8443 0.6168 0.6435 0.0425 1.0000 Uiso R . . . . .
H353 H 0.8648 0.7367 0.6586 0.0430 1.0000 Uiso R . . . . .
C36 C 0.9050(4) 0.7110(4) 0.8377(4) 0.0380 1.0000 Uani . . . . . .
H362 H 0.8186 0.7273 0.8490 0.0596 1.0000 Uiso R . . . . .
H363 H 0.9400 0.6816 0.8961 0.0596 1.0000 Uiso R . . . . .
H361 H 0.9456 0.7760 0.8112 0.0602 1.0000 Uiso R . . . . .
C37 C 0.8777(4) 0.5188(4) 0.8193(3) 0.0351 1.0000 Uani . . . . . .
H372 H 0.7944 0.5302 0.8433 0.0508 1.0000 Uiso R . . . . .
H371 H 0.8814 0.4644 0.7772 0.0507 1.0000 Uiso R . . . . .
H373 H 0.9284 0.4946 0.8708 0.0511 1.0000 Uiso R . . . . .
H321 H 1.1200 0.6541 0.8546 0.0265 1.0000 Uiso R . . . . .
C38 C 1.3630(4) 0.6454(4) 0.8521(3) 0.0253 1.0000 Uani . . . . . .
C39 C 1.4963(4) 0.6137(5) 0.8252(3) 0.0415 1.0000 Uani . . . . . .
H391 H 1.5495 0.6366 0.8690 0.0654 1.0000 Uiso R . . . . .
H393 H 1.5074 0.5365 0.8265 0.0660 1.0000 Uiso R . . . . .
H392 H 1.5199 0.6489 0.7633 0.0656 1.0000 Uiso R . . . . .
C40 C 1.3507(5) 0.7688(4) 0.8541(4) 0.0384 1.0000 Uani . . . . . .
H401 H 1.3968 0.7884 0.9038 0.0598 1.0000 Uiso R . . . . .
H402 H 1.3827 0.8044 0.7958 0.0598 1.0000 Uiso R . . . . .
H403 H 1.2655 0.7913 0.8638 0.0598 1.0000 Uiso R . . . . .
C41 C 1.3309(5) 0.5890(4) 0.9506(3) 0.0380 1.0000 Uani . . . . . .
H412 H 1.3829 0.6147 0.9935 0.0582 1.0000 Uiso R . . . . .
H411 H 1.3443 0.5124 0.9520 0.0581 1.0000 Uiso R . . . . .
H413 H 1.2472 0.6049 0.9697 0.0576 1.0000 Uiso R . . . . .
H301 H 1.3983 0.5674 0.6824 0.0219 1.0000 Uiso R . . . . .
C43 C 0.4758(5) 0.0731(4) 0.5633(4) 0.0435 1.0000 Uani . . . . . .
C44 C 0.5671(4) -0.0092(4) 0.5815(4) 0.0421 1.0000 Uani . . . . . .
C45 C 0.4105(5) 0.0816(4) 0.4841(4) 0.0442 1.0000 Uani . . . . . .
H451 H 0.3491 0.1372 0.4743 0.0536 1.0000 Uiso R . . . . .
C46 C 0.6335(10) -0.0151(8) 0.6573(7) 0.0384 0.5000 Uani . . . . . .
H462 H 0.6905 -0.0755 0.6583 0.0471 0.5000 Uiso R . . . . .
H461 H 0.6767 0.0497 0.6551 0.0471 0.5000 Uiso R . . . . .
H463 H 0.5805 -0.0234 0.7123 0.0471 0.5000 Uiso R . . . . .
H431 H 0.4592 0.1228 0.6065 0.0529 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.4372(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 . H1 . 1.120 no
B1 . H2 . 1.114 no
B1 . H3 . 1.198 no
B1 . H4 . 1.162 no
B1 . Nd1 . 2.636(5) yes
H1 . Nd1 . 2.394 no
H2 . Nd1 . 2.463 no
H3 . Nd1 . 2.465 no
N2 . Nd1 . 2.598(3) yes
N2 . C8 . 1.343(5) yes
N2 . C10 . 1.341(5) yes
N1 . Nd1 . 2.611(3) yes
N1 . C5 . 1.490(5) yes
N1 . C7 . 1.475(5) yes
N1 . C14 . 1.498(4) yes
O1 . Nd1 . 2.169(2) yes
O1 . C16 . 1.349(4) yes
O2 . Nd1 2_766 2.438(2) yes
O2 . Nd1 . 2.413(2) yes
O2 . C3 . 1.381(4) yes
C3 . C4 . 1.404(5) yes
C3 . C33 . 1.419(5) yes
C4 . C5 2_766 1.504(5) yes
C4 . C30 . 1.389(5) yes
C5 . H51 . 0.966 no
C5 . H52 . 0.973 no
C7 . C8 . 1.509(5) yes
C7 . H71 . 0.965 no
C7 . H72 . 0.971 no
C8 . C13 . 1.390(5) yes
C10 . C11 . 1.377(6) yes
C10 . H101 . 0.935 no
C11 . C12 . 1.369(6) yes
C11 . H111 . 0.918 no
C12 . C13 . 1.384(6) yes
C12 . H121 . 0.925 no
C13 . H131 . 0.924 no
C14 . C15 . 1.507(5) yes
C14 . H142 . 0.969 no
C14 . H141 . 0.974 no
C15 . C16 . 1.407(5) yes
C15 . C21 . 1.381(5) yes
C16 . C18 . 1.415(5) yes
C18 . C19 . 1.393(5) yes
C18 . C26 . 1.534(5) yes
C19 . C20 . 1.401(5) yes
C19 . H191 . 0.931 no
C20 . C21 . 1.381(5) yes
C20 . C22 . 1.541(5) yes
C21 . H211 . 0.921 no
C22 . C23 . 1.530(5) yes
C22 . C24 . 1.524(6) yes
C22 . C25 . 1.533(6) yes
C23 . H233 . 0.958 no
C23 . H232 . 0.971 no
C23 . H231 . 0.962 no
C24 . H241 . 0.959 no
C24 . H242 . 0.964 no
C24 . H243 . 0.961 no
C25 . H251 . 0.958 no
C25 . H252 . 0.962 no
C25 . H253 . 0.953 no
C26 . C27 . 1.538(5) yes
C26 . C28 . 1.534(6) yes
C26 . C29 . 1.540(6) yes
C27 . H271 . 0.957 no
C27 . H272 . 0.964 no
C27 . H273 . 0.960 no
C28 . H282 . 0.956 no
C28 . H281 . 0.956 no
C28 . H283 . 0.960 no
C29 . H293 . 0.963 no
C29 . H292 . 0.959 no
C29 . H291 . 0.960 no
C30 . C31 . 1.379(5) yes
C30 . H301 . 0.931 no
C31 . C32 . 1.405(6) yes
C31 . C38 . 1.535(5) yes
C32 . C33 . 1.397(5) yes
C32 . H321 . 0.936 no
C33 . C34 . 1.546(5) yes
C34 . C35 . 1.528(6) yes
C34 . C36 . 1.536(6) yes
C34 . C37 . 1.527(6) yes
C35 . H351 . 0.960 no
C35 . H352 . 0.951 no
C35 . H353 . 0.957 no
C36 . H362 . 0.962 no
C36 . H363 . 0.963 no
C36 . H361 . 0.965 no
C37 . H372 . 0.961 no
C37 . H371 . 0.960 no
C37 . H373 . 0.960 no
C38 . C39 . 1.527(6) yes
C38 . C40 . 1.536(6) yes
C38 . C41 . 1.523(6) yes
C39 . H391 . 0.960 no
C39 . H393 . 0.959 no
C39 . H392 . 0.965 no
C40 . H401 . 0.961 no
C40 . H402 . 0.950 no
C40 . H403 . 0.965 no
C41 . H412 . 0.957 no
C41 . H411 . 0.953 no
C41 . H413 . 0.956 no
C43 . C44 . 1.402(8) yes
C43 . C45 . 1.369(8) yes
C43 . H431 . 0.934 no
C44 . C45 2_656 1.387(7) yes
C44 . C46 . 1.336(11) yes
C45 . H451 . 0.941 no
C46 . H462 . 0.949 no
C46 . H461 . 0.950 no
C46 . H463 . 0.947 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
H1 . B1 . H2 . 110.9 no
H1 . B1 . H3 . 105.5 no
H2 . B1 . H3 . 102.3 no
H1 . B1 . H4 . 113.5 no
H2 . B1 . H4 . 115.2 no
H3 . B1 . H4 . 108.3 no
H1 . B1 . Nd1 . 65.3 no
H2 . B1 . Nd1 . 68.8 no
H3 . B1 . Nd1 . 68.6 no
H4 . B1 . Nd1 . 175.7 no
B1 . H1 . Nd1 . 89.6 no
B1 . H2 . Nd1 . 86.2 no
B1 . H3 . Nd1 . 84.5 no
Nd1 . N2 . C8 . 118.9(2) yes
Nd1 . N2 . C10 . 121.9(3) yes
C8 . N2 . C10 . 118.0(3) yes
Nd1 . N1 . C5 . 106.7(2) yes
Nd1 . N1 . C7 . 113.6(2) yes
C5 . N1 . C7 . 111.2(3) yes
Nd1 . N1 . C14 . 107.0(2) yes
C5 . N1 . C14 . 107.5(3) yes
C7 . N1 . C14 . 110.6(3) yes
Nd1 . O1 . C16 . 146.2(2) yes
Nd1 2_766 O2 . Nd1 . 107.11(9) yes
Nd1 2_766 O2 . C3 . 121.0(2) yes
Nd1 . O2 . C3 . 125.2(2) yes
N2 . Nd1 . N1 . 66.11(10) yes
N1 . Nd1 . H1 . 167.5 no
N2 . Nd1 . H1 . 115.5 no
N1 . Nd1 . B1 . 154.86(13) yes
N2 . Nd1 . B1 . 90.61(13) yes
H1 . Nd1 . B1 . 25.1 no
N1 . Nd1 . O2 2_766 78.49(8) yes
N2 . Nd1 . O2 2_766 81.68(9) yes
H1 . Nd1 . O2 2_766 113.9 no
B1 . Nd1 . O2 2_766 108.64(12) yes
N1 . Nd1 . H2 . 131.0 no
N2 . Nd1 . H2 . 73.2 no
H1 . Nd1 . H2 . 44.5 no
B1 . Nd1 . H2 . 25.0 no
O2 2_766 Nd1 . H2 . 121.8 no
N1 . Nd1 . H3 . 143.8 no
N2 . Nd1 . H3 . 81.0 no
H1 . Nd1 . H3 . 44.6 no
B1 . Nd1 . H3 . 26.9 no
O2 2_766 Nd1 . H3 . 82.4 no
N1 . Nd1 . O2 . 106.82(9) yes
N2 . Nd1 . O2 . 154.55(9) yes
H1 . Nd1 . O2 . 77.0 no
B1 . Nd1 . O2 . 98.30(12) yes
O2 2_766 Nd1 . O2 . 72.89(9) yes
N1 . Nd1 . O1 . 73.66(9) yes
N2 . Nd1 . O1 . 91.95(10) yes
H1 . Nd1 . O1 . 93.9 no
B1 . Nd1 . O1 . 99.02(12) yes
O2 2_766 Nd1 . O1 . 151.60(9) yes
H2 . Nd1 . H3 . 42.9 no
H2 . Nd1 . O2 . 121.3 no
H3 . Nd1 . O2 . 96.4 no
H2 . Nd1 . O1 . 81.9 no
H3 . Nd1 . O1 . 124.1 no
O2 . Nd1 . O1 . 109.94(9) yes
O2 . C3 . C4 . 116.9(3) yes
O2 . C3 . C33 . 124.3(3) yes
C4 . C3 . C33 . 118.8(3) yes
C5 2_766 C4 . C3 . 120.7(3) yes
C5 2_766 C4 . C30 . 117.7(3) yes
C3 . C4 . C30 . 121.6(3) yes
C4 2_766 C5 . N1 . 113.4(3) yes
C4 2_766 C5 . H51 . 109.8 no
N1 . C5 . H51 . 108.3 no
C4 2_766 C5 . H52 . 108.4 no
N1 . C5 . H52 . 108.1 no
H51 . C5 . H52 . 108.7 no
N1 . C7 . C8 . 114.0(3) yes
N1 . C7 . H71 . 108.4 no
C8 . C7 . H71 . 106.3 no
N1 . C7 . H72 . 109.0 no
C8 . C7 . H72 . 109.8 no
H71 . C7 . H72 . 109.3 no
C7 . C8 . N2 . 117.4(3) yes
C7 . C8 . C13 . 120.7(3) yes
N2 . C8 . C13 . 121.6(3) yes
N2 . C10 . C11 . 123.4(4) yes
N2 . C10 . H101 . 117.4 no
C11 . C10 . H101 . 119.2 no
C10 . C11 . C12 . 118.6(4) yes
C10 . C11 . H111 . 120.9 no
C12 . C11 . H111 . 120.5 no
C11 . C12 . C13 . 119.1(4) yes
C11 . C12 . H121 . 120.7 no
C13 . C12 . H121 . 120.1 no
C8 . C13 . C12 . 119.2(4) yes
C8 . C13 . H131 . 119.5 no
C12 . C13 . H131 . 121.3 no
N1 . C14 . C15 . 115.8(3) yes
N1 . C14 . H142 . 107.8 no
C15 . C14 . H142 . 108.4 no
N1 . C14 . H141 . 108.0 no
C15 . C14 . H141 . 108.8 no
H142 . C14 . H141 . 107.7 no
C14 . C15 . C16 . 119.2(3) yes
C14 . C15 . C21 . 120.5(3) yes
C16 . C15 . C21 . 120.3(3) yes
C15 . C16 . O1 . 118.3(3) yes
C15 . C16 . C18 . 119.6(3) yes
O1 . C16 . C18 . 122.1(3) yes
C16 . C18 . C19 . 117.3(3) yes
C16 . C18 . C26 . 121.1(3) yes
C19 . C18 . C26 . 121.6(3) yes
C18 . C19 . C20 . 123.9(4) yes
C18 . C19 . H191 . 118.8 no
C20 . C19 . H191 . 117.3 no
C19 . C20 . C21 . 116.8(3) yes
C19 . C20 . C22 . 120.3(3) yes
C21 . C20 . C22 . 122.8(3) yes
C15 . C21 . C20 . 122.1(4) yes
C15 . C21 . H211 . 118.8 no
C20 . C21 . H211 . 119.0 no
C20 . C22 . C23 . 110.9(3) yes
C20 . C22 . C24 . 112.0(3) yes
C23 . C22 . C24 . 107.2(3) yes
C20 . C22 . C25 . 108.9(3) yes
C23 . C22 . C25 . 109.2(3) yes
C24 . C22 . C25 . 108.6(4) yes
C22 . C23 . H233 . 109.1 no
C22 . C23 . H232 . 109.6 no
H233 . C23 . H232 . 108.9 no
C22 . C23 . H231 . 110.5 no
H233 . C23 . H231 . 109.2 no
H232 . C23 . H231 . 109.5 no
C22 . C24 . H241 . 110.1 no
C22 . C24 . H242 . 108.8 no
H241 . C24 . H242 . 109.7 no
C22 . C24 . H243 . 110.8 no
H241 . C24 . H243 . 109.0 no
H242 . C24 . H243 . 108.5 no
C22 . C25 . H251 . 110.2 no
C22 . C25 . H252 . 109.7 no
H251 . C25 . H252 . 109.5 no
C22 . C25 . H253 . 109.6 no
H251 . C25 . H253 . 109.6 no
H252 . C25 . H253 . 108.2 no
C18 . C26 . C27 . 112.0(3) yes
C18 . C26 . C28 . 110.5(3) yes
C27 . C26 . C28 . 107.8(3) yes
C18 . C26 . C29 . 109.8(3) yes
C27 . C26 . C29 . 106.8(3) yes
C28 . C26 . C29 . 109.8(4) yes
C26 . C27 . H271 . 109.4 no
C26 . C27 . H272 . 109.9 no
H271 . C27 . H272 . 109.0 no
C26 . C27 . H273 . 110.0 no
H271 . C27 . H273 . 109.0 no
H272 . C27 . H273 . 109.5 no
C26 . C28 . H282 . 109.5 no
C26 . C28 . H281 . 109.0 no
H282 . C28 . H281 . 109.7 no
C26 . C28 . H283 . 110.5 no
H282 . C28 . H283 . 109.1 no
H281 . C28 . H283 . 109.0 no
C26 . C29 . H293 . 109.3 no
C26 . C29 . H292 . 109.8 no
H293 . C29 . H292 . 108.7 no
C26 . C29 . H291 . 109.5 no
H293 . C29 . H291 . 108.2 no
H292 . C29 . H291 . 111.3 no
C4 . C30 . C31 . 121.4(4) yes
C4 . C30 . H301 . 118.9 no
C31 . C30 . H301 . 119.8 no
C30 . C31 . C32 . 116.4(3) yes
C30 . C31 . C38 . 123.7(4) yes
C32 . C31 . C38 . 119.8(3) yes
C31 . C32 . C33 . 124.8(4) yes
C31 . C32 . H321 . 117.2 no
C33 . C32 . H321 . 118.0 no
C3 . C33 . C32 . 116.9(3) yes
C3 . C33 . C34 . 125.8(3) yes
C32 . C33 . C34 . 117.2(3) yes
C33 . C34 . C35 . 113.8(3) yes
C33 . C34 . C36 . 112.2(3) yes
C35 . C34 . C36 . 105.2(3) yes
C33 . C34 . C37 . 108.3(3) yes
C35 . C34 . C37 . 109.5(4) yes
C36 . C34 . C37 . 107.7(4) yes
C34 . C35 . H351 . 109.3 no
C34 . C35 . H352 . 110.1 no
H351 . C35 . H352 . 108.6 no
C34 . C35 . H353 . 110.2 no
H351 . C35 . H353 . 108.6 no
H352 . C35 . H353 . 110.0 no
C34 . C36 . H362 . 109.5 no
C34 . C36 . H363 . 108.7 no
H362 . C36 . H363 . 109.4 no
C34 . C36 . H361 . 109.1 no
H362 . C36 . H361 . 110.0 no
H363 . C36 . H361 . 110.0 no
C34 . C37 . H372 . 108.9 no
C34 . C37 . H371 . 110.7 no
H372 . C37 . H371 . 109.9 no
C34 . C37 . H373 . 109.2 no
H372 . C37 . H373 . 109.1 no
H371 . C37 . H373 . 109.0 no
C31 . C38 . C39 . 111.4(3) yes
C31 . C38 . C40 . 108.4(3) yes
C39 . C38 . C40 . 109.0(4) yes
C31 . C38 . C41 . 111.2(3) yes
C39 . C38 . C41 . 108.2(4) yes
C40 . C38 . C41 . 108.6(4) yes
C38 . C39 . H391 . 109.7 no
C38 . C39 . H393 . 110.7 no
H391 . C39 . H393 . 108.4 no
C38 . C39 . H392 . 110.2 no
H391 . C39 . H392 . 108.1 no
H393 . C39 . H392 . 109.7 no
C38 . C40 . H401 . 109.9 no
C38 . C40 . H402 . 109.1 no
H401 . C40 . H402 . 108.8 no
C38 . C40 . H403 . 110.0 no
H401 . C40 . H403 . 109.5 no
H402 . C40 . H403 . 109.5 no
C38 . C41 . H412 . 108.4 no
C38 . C41 . H411 . 109.9 no
H412 . C41 . H411 . 109.4 no
C38 . C41 . H413 . 111.1 no
H412 . C41 . H413 . 108.7 no
H411 . C41 . H413 . 109.3 no
C44 . C43 . C45 . 121.4(5) yes
C44 . C43 . H431 . 119.0 no
C45 . C43 . H431 . 119.6 no
C43 . C44 . C45 2_656 117.5(5) yes
C43 . C44 . C46 . 121.2(6) yes
C45 2_656 C44 . C46 . 121.2(7) yes
C44 2_656 C45 . C43 . 121.1(5) yes
C44 2_656 C45 . H451 . 119.6 no
C43 . C45 . H451 . 119.4 no
C44 . C46 . H462 . 109.7 no
C44 . C46 . H461 . 109.4 no
H462 . C46 . H461 . 109.5 no
C44 . C46 . H463 . 109.4 no
H462 . C46 . H463 . 109.3 no
H461 . C46 . H463 . 109.5 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 . H283 . O1 . 122.31(12) 0.960 2.415 3.039(6) yes
C29 . H291 . O1 . 123.25(12) 0.960 2.421 3.055(6) yes
C35 . H352 . O2 . 122.97(13) 0.951 2.336 2.963(6) yes
C37 . H371 . O1 . 165.41(12) 0.960 2.429 3.367(6) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 03/11/11 at 18:02:37
#
#LIST     12                                                                    
BLOCK 
CONT SCALE 
CONT B    (    1 ,X'S,U'S) 
CONT N    (    1 ,X'S,U'S)  UNTIL C    (   13 ) 
CONT C    (   14 ,X'S,U'S)  UNTIL C    (   21 ) 
CONT C    (   22 ,X'S,U'S)  UNTIL C    (   23 ) 
CONT C    (   24 ,X'S,U'S) 
CONT C    (   25 ,X'S,U'S) 
CONT C    (   26 ,X'S,U'S)  UNTIL C    (   27 ) 
CONT C    (   28 ,X'S,U'S) 
CONT C    (   29 ,X'S,U'S) 
CONT C    (   30 ,X'S,U'S)  UNTIL C    (   35 ) 
CONT C    (   36 ,X'S,U'S) 
CONT C    (   37 ,X'S,U'S) 
CONT C    (   38 ,X'S,U'S)  UNTIL C    (   39 ) 
CONT C    (   40 ,X'S,U'S) 
CONT C    (   41 ,X'S,U'S) 
CONT C    (   43 ,X'S,U'S)  UNTIL C    (   45 ) 
CONT C    (   46 ,X'S,U'S) 
RIDE C   (   5,X'S) H   (  51,X'S) H   (  52,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) H   (  72,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 C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 142,X'S) H   ( 141,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  23,X'S) H   ( 233,X'S) H   ( 232,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) H   ( 242,X'S) H   ( 243,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) H   ( 252,X'S) H   ( 253,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) H   ( 272,X'S) H   ( 273,X'S) 
RIDE C   (  28,X'S) H   ( 282,X'S) H   ( 281,X'S) H   ( 283,X'S) 
RIDE C   (  29,X'S) H   ( 293,X'S) H   ( 292,X'S) H   ( 291,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) H   ( 352,X'S) H   ( 353,X'S) 
RIDE C   (  36,X'S) H   ( 362,X'S) H   ( 363,X'S) H   ( 361,X'S) 
RIDE C   (  37,X'S) H   ( 372,X'S) H   ( 371,X'S) H   ( 373,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) H   ( 393,X'S) H   ( 392,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) H   ( 402,X'S) H   ( 403,X'S) 
RIDE C   (  41,X'S) H   ( 412,X'S) H   ( 411,X'S) H   ( 413,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) 
RIDE C   (  46,X'S) H   ( 462,X'S) H   ( 461,X'S) H   ( 463,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 03/11/11 at 18:02:37
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
