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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_CY218

_audit_creation_date             2013-01-18T16:22:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C45 H65 N2 O4 Si2 Y)'
_chemical_formula_sum            'C90 H130 N4 O8 Si4 Y2'
_chemical_formula_weight         1686.16
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8127(4)
_cell_length_b                   11.9689(3)
_cell_length_c                   36.3748(12)
_cell_angle_alpha                86.3270(10)
_cell_angle_beta                 86.6490(10)
_cell_angle_gamma                62.0640(10)
_cell_volume                     4531.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9904
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      24.8
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.17
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1792
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_T_max  0.791


#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0813
_diffrn_reflns_number            62991
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_reflns_number_total             20403
_reflns_number_gt                14101
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
;
           WinGX publication routines (Farrugia, 1999),
           CRYSCAL (T. Roisnel, local program)
;

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0761P)²+6.0654P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         20403
_refine_ls_number_parameters     870
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0614
_refine_ls_wR_factor_ref         0.1616
_refine_ls_wR_factor_gt          0.1429
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.592
_refine_diff_density_min         -1.635
_refine_diff_density_rms         0.11


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.43279(3) 0.31264(3) 0.114657(9) 0.01697(9) Uani 1 1 d . . .
Si1 Si 0.53973(12) 0.32248(12) 0.19322(3) 0.0348(3) Uani 1 1 d . . .
HI1 H 0.4952 0.2691 0.1931 0.042 Uiso 1 1 calc R . .
Si2 Si 0.52912(12) 0.53781(12) 0.14472(3) 0.0344(3) Uani 1 1 d . . .
HI2 H 0.5281 0.5557 0.1175 0.041 Uiso 1 1 calc R . .
N1 N 0.5045(3) 0.4074(3) 0.15291(9) 0.0287(8) Uani 1 1 d . . .
C2 C 0.4796(5) 0.4127(5) 0.23600(13) 0.0483(13) Uani 1 1 d . . .
H2A H 0.5341 0.4511 0.2411 0.072 Uiso 1 1 calc R . .
H2B H 0.4819 0.3552 0.2567 0.072 Uiso 1 1 calc R . .
H2C H 0.3913 0.4792 0.2328 0.072 Uiso 1 1 calc R . .
C3 C 0.7125(5) 0.2082(5) 0.19943(15) 0.0543(14) Uani 1 1 d . . .
H3A H 0.7454 0.1538 0.1782 0.081 Uiso 1 1 calc R . .
H3B H 0.7215 0.1559 0.222 0.081 Uiso 1 1 calc R . .
H3C H 0.7613 0.2549 0.2013 0.081 Uiso 1 1 calc R . .
C4 C 0.4034(5) 0.6840(4) 0.16665(15) 0.0477(12) Uani 1 1 d . . .
H4A H 0.3187 0.702 0.1584 0.072 Uiso 1 1 calc R . .
H4B H 0.4197 0.7556 0.1594 0.072 Uiso 1 1 calc R . .
H4C H 0.406 0.6709 0.1935 0.072 Uiso 1 1 calc R . .
C5 C 0.6870(5) 0.5106(5) 0.16099(15) 0.0508(13) Uani 1 1 d . . .
H5A H 0.6913 0.491 0.1876 0.076 Uiso 1 1 calc R . .
H5B H 0.6968 0.587 0.1557 0.076 Uiso 1 1 calc R . .
H5C H 0.756 0.4396 0.1482 0.076 Uiso 1 1 calc R . .
O11 O 0.4703(3) 0.1062(2) 0.13409(8) 0.0299(6) Uani 1 1 d . . .
C12 C 0.3858(5) 0.0772(5) 0.15953(15) 0.0549(7) Uani 1 1 d . . .
H12A H 0.3408 0.0405 0.1464 0.066 Uiso 1 1 calc R . .
H12B H 0.3213 0.1545 0.1716 0.066 Uiso 1 1 calc R . .
C13 C 0.4729(5) -0.0165(5) 0.18725(15) 0.0549(7) Uani 1 1 d . . .
H13A H 0.4387 -0.0738 0.1974 0.066 Uiso 1 1 calc R . .
H13B H 0.486 0.0264 0.2077 0.066 Uiso 1 1 calc R . .
C14 C 0.5959(5) -0.0876(5) 0.16493(15) 0.0549(7) Uani 1 1 d . . .
H14A H 0.671 -0.1136 0.1805 0.066 Uiso 1 1 calc R . .
H14B H 0.5991 -0.1645 0.1552 0.066 Uiso 1 1 calc R . .
C15 C 0.5970(5) -0.0018(4) 0.13467(15) 0.0549(7) Uani 1 1 d . . .
H15A H 0.6623 0.0257 0.1386 0.066 Uiso 1 1 calc R . .
H15B H 0.6176 -0.0447 0.111 0.066 Uiso 1 1 calc R . .
O21 O 0.2412(2) 0.3610(2) 0.13474(7) 0.0200(5) Uani 1 1 d . . .
C22 C 0.1261(3) 0.4322(3) 0.12113(10) 0.0223(3) Uani 1 1 d . . .
C23 C 0.1031(3) 0.4151(3) 0.08498(10) 0.0223(3) Uani 1 1 d . . .
C24 C -0.0129(3) 0.4984(3) 0.06882(11) 0.0223(3) Uani 1 1 d . . .
H24 H -0.0269 0.4867 0.0442 0.027 Uiso 1 1 calc R . .
C25 C -0.1080(3) 0.5976(3) 0.08803(10) 0.0223(3) Uani 1 1 d . . .
C26 C -0.0862(3) 0.6083(3) 0.12479(10) 0.0223(3) Uani 1 1 d . . .
H26 H -0.1516 0.6743 0.1384 0.027 Uiso 1 1 calc R . .
C27 C 0.0269(3) 0.5267(3) 0.14224(10) 0.0223(3) Uani 1 1 d . . .
C28 C 0.2027(3) 0.3024(3) 0.06489(11) 0.0222(8) Uani 1 1 d . . .
H28A H 0.2224 0.2251 0.0806 0.027 Uiso 1 1 calc R . .
H28B H 0.1651 0.2952 0.0421 0.027 Uiso 1 1 calc R . .
C29 C -0.2329(4) 0.6889(5) 0.07035(13) 0.0473(13) Uani 1 1 d . . .
H29A H -0.2266 0.6739 0.044 0.071 Uiso 1 1 calc R . .
H29B H -0.2498 0.776 0.0737 0.071 Uiso 1 1 calc R . .
H29C H -0.303 0.6758 0.0819 0.071 Uiso 1 1 calc R . .
C30 C 0.0485(3) 0.5353(3) 0.18303(10) 0.0229(8) Uani 1 1 d . . .
C31 C 0.1430(4) 0.5901(4) 0.18544(11) 0.0271(9) Uani 1 1 d . . .
H31A H 0.1489 0.6057 0.2112 0.041 Uiso 1 1 calc R . .
H31B H 0.1122 0.6697 0.1707 0.041 Uiso 1 1 calc R . .
H31C H 0.2278 0.5294 0.1759 0.041 Uiso 1 1 calc R . .
C32 C -0.0766(4) 0.6255(4) 0.20347(11) 0.0308(9) Uani 1 1 d . . .
H32A H -0.0595 0.6266 0.2294 0.046 Uiso 1 1 calc R . .
H32B H -0.1407 0.5961 0.2017 0.046 Uiso 1 1 calc R . .
H32C H -0.109 0.7111 0.1922 0.046 Uiso 1 1 calc R . .
C33 C 0.0960(3) 0.4052(4) 0.20296(10) 0.0222(8) Uani 1 1 d . . .
C34 C 0.0369(4) 0.3301(4) 0.19741(11) 0.0287(9) Uani 1 1 d . . .
H34 H -0.0305 0.3593 0.1805 0.034 Uiso 1 1 calc R . .
C35 C 0.0745(4) 0.2149(4) 0.21594(12) 0.0351(10) Uani 1 1 d . . .
H35 H 0.0325 0.166 0.2118 0.042 Uiso 1 1 calc R . .
C36 C 0.1729(4) 0.1698(4) 0.24052(11) 0.0362(10) Uani 1 1 d . . .
H36 H 0.1995 0.0896 0.2529 0.043 Uiso 1 1 calc R . .
C37 C 0.2315(4) 0.2415(4) 0.24680(11) 0.0331(10) Uani 1 1 d . . .
H37 H 0.2981 0.2116 0.264 0.04 Uiso 1 1 calc R . .
C38 C 0.1939(4) 0.3584(4) 0.22812(11) 0.0289(9) Uani 1 1 d . . .
H38 H 0.2358 0.407 0.2327 0.035 Uiso 1 1 calc R . .
O41 O 0.5917(2) 0.2214(2) 0.07665(7) 0.0219(6) Uani 1 1 d . . .
C42 C 0.6227(3) 0.1900(3) 0.04148(10) 0.0202(8) Uani 1 1 d . . .
C43 C 0.5371(3) 0.1697(3) 0.02104(10) 0.0220(8) Uani 1 1 d . . .
C44 C 0.5670(4) 0.1351(3) -0.01562(10) 0.0233(8) Uani 1 1 d . . .
H44 H 0.5075 0.123 -0.0292 0.028 Uiso 1 1 calc R . .
C45 C 0.6814(4) 0.1183(3) -0.03255(10) 0.0255(9) Uani 1 1 d . . .
C46 C 0.7644(4) 0.1417(3) -0.01230(10) 0.0230(8) Uani 1 1 d . . .
H46 H 0.8424 0.132 -0.0239 0.028 Uiso 1 1 calc R . .
C47 C 0.7381(3) 0.1789(3) 0.02421(10) 0.0199(8) Uani 1 1 d . . .
C48 C 0.4141(4) 0.1805(3) 0.03885(10) 0.0228(8) Uani 1 1 d . . .
H48A H 0.3674 0.1627 0.0203 0.027 Uiso 1 1 calc R . .
H48B H 0.4359 0.1142 0.0588 0.027 Uiso 1 1 calc R . .
C49 C 0.7147(4) 0.0770(4) -0.07201(11) 0.0354(10) Uani 1 1 d . . .
H49A H 0.7989 0.07 -0.0793 0.053 Uiso 1 1 calc R . .
H49B H 0.6497 0.1397 -0.0883 0.053 Uiso 1 1 calc R . .
H49C H 0.7169 -0.0053 -0.0739 0.053 Uiso 1 1 calc R . .
C50 C 0.8295(3) 0.2093(3) 0.04518(10) 0.0218(8) Uani 1 1 d . . .
C51 C 0.9444(4) 0.1992(4) 0.02042(11) 0.0307(9) Uani 1 1 d . . .
H51A H 0.9936 0.1126 0.012 0.046 Uiso 1 1 calc R . .
H51B H 0.9996 0.2203 0.0345 0.046 Uiso 1 1 calc R . .
H51C H 0.913 0.2583 -0.001 0.046 Uiso 1 1 calc R . .
C52 C 0.7566(4) 0.3460(3) 0.05818(11) 0.0277(9) Uani 1 1 d . . .
H52A H 0.7107 0.4031 0.0375 0.041 Uiso 1 1 calc R . .
H52B H 0.8176 0.371 0.0672 0.041 Uiso 1 1 calc R . .
H52C H 0.6951 0.3508 0.0781 0.041 Uiso 1 1 calc R . .
C53 C 0.8866(4) 0.1147(4) 0.07805(12) 0.0387(4) Uani 1 1 d . . .
C54 C 0.8946(4) -0.0055(4) 0.07950(13) 0.0387(4) Uani 1 1 d . . .
H54 H 0.8598 -0.0292 0.0604 0.046 Uiso 1 1 calc R . .
C55 C 0.9535(4) -0.0915(4) 0.10884(12) 0.0387(4) Uani 1 1 d . . .
H55 H 0.9571 -0.1726 0.1096 0.046 Uiso 1 1 calc R . .
C56 C 1.0060(4) -0.0597(4) 0.13650(13) 0.0387(4) Uani 1 1 d . . .
H56 H 1.0453 -0.1183 0.1564 0.046 Uiso 1 1 calc R . .
C57 C 1.0015(4) 0.0561(4) 0.13517(13) 0.0387(4) Uani 1 1 d . . .
H57 H 1.0396 0.0774 0.154 0.046 Uiso 1 1 calc R . .
C58 C 0.9421(4) 0.1435(4) 0.10662(12) 0.0387(4) Uani 1 1 d . . .
H58 H 0.9388 0.2243 0.1064 0.046 Uiso 1 1 calc R . .
N61 N 0.3260(3) 0.3053(3) 0.05463(8) 0.0175(6) Uani 1 1 d . . .
C62 C 0.3029(4) 0.4134(3) 0.02845(10) 0.0225(8) Uani 1 1 d . . .
H62A H 0.2101 0.4732 0.0284 0.027 Uiso 1 1 calc R . .
H62B H 0.3304 0.3822 0.0033 0.027 Uiso 1 1 calc R . .
C63 C 0.3756(4) 0.4815(4) 0.03896(10) 0.0272(9) Uani 1 1 d . . .
H63A H 0.4682 0.4293 0.0333 0.033 Uiso 1 1 calc R . .
H63B H 0.3455 0.5628 0.0246 0.033 Uiso 1 1 calc R . .
O64 O 0.3554(3) 0.5046(2) 0.07777(7) 0.0234(6) Uani 1 1 d . . .
C65 C 0.2440(4) 0.6235(4) 0.08572(12) 0.0339(10) Uani 1 1 d . . .
H65A H 0.2585 0.6937 0.0756 0.051 Uiso 1 1 calc R . .
H65B H 0.2292 0.6302 0.1125 0.051 Uiso 1 1 calc R . .
H65C H 0.1689 0.627 0.0745 0.051 Uiso 1 1 calc R . .
Y2 Y 0.91872(3) 0.48705(3) 0.376751(9) 0.01707(9) Uani 1 1 d . . .
Si11 Si 0.6644(3) 0.4631(3) 0.40819(11) 0.0580(9) Uani 0.5 1 d P A 1
HI11 H 0.7236 0.3877 0.3939 0.07 Uiso 0.5 1 calc PR A 1
C102 C 0.6139(12) 0.3979(12) 0.4502(4) 0.0728(13) Uani 0.5 1 d P A 1
H10A H 0.6885 0.347 0.4653 0.109 Uiso 0.5 1 calc PR A 1
H10B H 0.577 0.3448 0.443 0.109 Uiso 0.5 1 calc PR A 1
H10C H 0.5496 0.4678 0.4645 0.109 Uiso 0.5 1 calc PR A 1
C103 C 0.5188(12) 0.5504(12) 0.3793(4) 0.0728(13) Uani 0.5 1 d P A 1
H10D H 0.5418 0.5851 0.3566 0.109 Uiso 0.5 1 calc PR A 1
H10E H 0.4518 0.6195 0.3932 0.109 Uiso 0.5 1 calc PR A 1
H10F H 0.4871 0.4919 0.3729 0.109 Uiso 0.5 1 calc PR A 1
Si12 Si 0.6961(3) 0.6580(2) 0.44757(7) 0.0395(6) Uani 0.5 1 d P A 1
HI12 H 0.7424 0.7084 0.4407 0.047 Uiso 0.5 1 calc PR A 1
C104 C 0.5195(11) 0.7673(12) 0.4467(4) 0.0728(13) Uani 0.5 1 d P A 1
H10G H 0.4966 0.8053 0.4218 0.109 Uiso 0.5 1 calc PR A 1
H10H H 0.4971 0.8343 0.4641 0.109 Uiso 0.5 1 calc PR A 1
H10I H 0.4726 0.7196 0.4537 0.109 Uiso 0.5 1 calc PR A 1
C105 C 0.7349(12) 0.5939(12) 0.4960(4) 0.0728(13) Uani 0.5 1 d P A 1
H10J H 0.8276 0.5399 0.4977 0.109 Uiso 0.5 1 calc PR A 1
H10K H 0.6904 0.544 0.5032 0.109 Uiso 0.5 1 calc PR A 1
H10L H 0.7071 0.6642 0.5126 0.109 Uiso 0.5 1 calc PR A 1
Si21 Si 0.6165(3) 0.5389(3) 0.38544(9) 0.0390(6) Uani 0.5 1 d P A 2
HI21 H 0.6415 0.5495 0.3592 0.047 Uiso 0.5 1 calc PR A 2
C202 C 0.4569(11) 0.6752(12) 0.3941(4) 0.0728(13) Uani 0.5 1 d P A 2
H20A H 0.4645 0.7535 0.3927 0.109 Uiso 0.5 1 calc PR A 2
H20B H 0.4241 0.6643 0.4187 0.109 Uiso 0.5 1 calc PR A 2
H20C H 0.3977 0.68 0.3756 0.109 Uiso 0.5 1 calc PR A 2
C203 C 0.5939(12) 0.3940(12) 0.3883(4) 0.0728(13) Uani 0.5 1 d P A 2
H20D H 0.6768 0.3192 0.3844 0.109 Uiso 0.5 1 calc PR A 2
H20E H 0.5352 0.4008 0.3693 0.109 Uiso 0.5 1 calc PR A 2
H20F H 0.5578 0.3862 0.4127 0.109 Uiso 0.5 1 calc PR A 2
Si22 Si 0.7238(2) 0.5410(3) 0.45794(7) 0.0410(6) Uani 0.5 1 d P A 2
HI22 H 0.8088 0.5232 0.4673 0.049 Uiso 0.5 1 calc PR A 2
C204 C 0.6063(12) 0.7016(12) 0.4738(4) 0.0728(13) Uani 0.5 1 d P A 2
H20G H 0.6265 0.7655 0.4613 0.109 Uiso 0.5 1 calc PR A 2
H20H H 0.6116 0.704 0.5005 0.109 Uiso 0.5 1 calc PR A 2
H20I H 0.5194 0.7194 0.4679 0.109 Uiso 0.5 1 calc PR A 2
C205 C 0.6774(12) 0.4274(12) 0.4838(4) 0.0728(13) Uani 0.5 1 d P A 2
H20J H 0.7374 0.3408 0.4772 0.109 Uiso 0.5 1 calc PR A 2
H20K H 0.5904 0.4467 0.4775 0.109 Uiso 0.5 1 calc PR A 2
H20L H 0.68 0.4354 0.5104 0.109 Uiso 0.5 1 calc PR A 2
N101 N 0.7413(3) 0.5352(3) 0.41355(10) 0.0403(10) Uani 1 1 d . A .
O111 O 0.9135(3) 0.3778(2) 0.32631(7) 0.0308(7) Uani 1 1 d . A .
C112 C 0.9490(5) 0.2438(4) 0.32629(13) 0.0401(11) Uani 1 1 d . . .
H11A H 0.9542 0.2078 0.3518 0.048 Uiso 1 1 calc R A .
H11B H 1.0327 0.196 0.3132 0.048 Uiso 1 1 calc R . .
C113 C 0.8426(6) 0.2396(6) 0.30625(17) 0.0667(17) Uani 1 1 d . A .
H11C H 0.8777 0.1668 0.29 0.08 Uiso 1 1 calc R . .
H11D H 0.7796 0.2319 0.324 0.08 Uiso 1 1 calc R . .
C114 C 0.7807(6) 0.3624(6) 0.28392(16) 0.0636(16) Uani 1 1 d . . .
H11E H 0.6894 0.4121 0.2916 0.076 Uiso 1 1 calc R A .
H11F H 0.786 0.3464 0.2573 0.076 Uiso 1 1 calc R . .
C115 C 0.8551(5) 0.4321(5) 0.29149(13) 0.0490(13) Uani 1 1 d . A .
H11G H 0.9212 0.419 0.2718 0.059 Uiso 1 1 calc R . .
H11H H 0.7972 0.524 0.2932 0.059 Uiso 1 1 calc R . .
O121 O 1.0556(2) 0.3010(2) 0.39575(7) 0.0246(6) Uani 1 1 d . A .
C122 C 1.1766(3) 0.2413(3) 0.40641(10) 0.0207(8) Uani 1 1 d . . .
C123 C 1.2688(4) 0.2673(3) 0.38704(10) 0.0221(8) Uani 1 1 d . A .
C124 C 1.3929(4) 0.2159(3) 0.39974(10) 0.0240(8) Uani 1 1 d . . .
H124 H 1.4537 0.2356 0.3867 0.029 Uiso 1 1 calc R A .
C125 C 1.4294(4) 0.1366(4) 0.43111(11) 0.0264(9) Uani 1 1 d . A .
C126 C 1.3403(4) 0.1049(4) 0.44819(11) 0.0304(9) Uani 1 1 d . . .
H126 H 1.3657 0.0472 0.469 0.036 Uiso 1 1 calc R A .
C127 C 1.2153(4) 0.1529(4) 0.43659(11) 0.0252(8) Uani 1 1 d . A .
C128 C 1.2346(4) 0.3421(3) 0.35067(10) 0.0243(8) Uani 1 1 d . . .
H12C H 1.3136 0.3401 0.3392 0.029 Uiso 1 1 calc R A 1
H12D H 1.2059 0.298 0.3343 0.029 Uiso 1 1 calc R A 1
C129 C 1.5630(4) 0.0836(4) 0.44584(12) 0.0346(10) Uani 1 1 d . . .
H12E H 1.5576 0.1136 0.4707 0.052 Uiso 1 1 calc R A .
H12F H 1.6144 0.1121 0.4295 0.052 Uiso 1 1 calc R . .
H12G H 1.6036 -0.0091 0.4468 0.052 Uiso 1 1 calc R . .
C130 C 1.1200(4) 0.1096(4) 0.45487(11) 0.0302(9) Uani 1 1 d . . .
C131 C 1.0117(5) 0.2205(5) 0.47494(13) 0.0487(13) Uani 1 1 d . A .
H13C H 1.0483 0.2498 0.4933 0.073 Uiso 1 1 calc R . .
H13D H 0.9528 0.1925 0.4873 0.073 Uiso 1 1 calc R . .
H13E H 0.965 0.2899 0.4571 0.073 Uiso 1 1 calc R . .
C132 C 1.1837(5) 0.0013(5) 0.48381(14) 0.0555(15) Uani 1 1 d . A .
H13F H 1.2561 -0.0703 0.4722 0.083 Uiso 1 1 calc R . .
H13G H 1.1211 -0.0254 0.494 0.083 Uiso 1 1 calc R . .
H13H H 1.2146 0.0305 0.5037 0.083 Uiso 1 1 calc R . .
C133 C 1.0704(5) 0.0588(4) 0.42535(14) 0.0405(5) Uani 1 1 d . A .
C134 C 1.1568(5) -0.0258(4) 0.40060(13) 0.0405(5) Uani 1 1 d . . .
H134 H 1.2454 -0.049 0.4015 0.049 Uiso 1 1 calc R A .
C135 C 1.1158(5) -0.0771(4) 0.37452(14) 0.0405(5) Uani 1 1 d . A .
H135 H 1.1768 -0.1345 0.3577 0.049 Uiso 1 1 calc R . .
C136 C 0.9883(4) -0.0466(4) 0.37238(14) 0.0405(5) Uani 1 1 d . . .
H136 H 0.9611 -0.0826 0.3545 0.049 Uiso 1 1 calc R A .
C137 C 0.9031(5) 0.0358(4) 0.39644(13) 0.0405(5) Uani 1 1 d . A .
H137 H 0.8149 0.0577 0.3953 0.049 Uiso 1 1 calc R . .
C138 C 0.9417(5) 0.0894(4) 0.42284(14) 0.0405(5) Uani 1 1 d . . .
H138 H 0.8797 0.1474 0.4393 0.049 Uiso 1 1 calc R A .
O141 O 0.8569(2) 0.6477(2) 0.33826(7) 0.0220(6) Uani 1 1 d . A .
C142 C 0.8974(4) 0.7168(3) 0.31663(10) 0.0212(8) Uani 1 1 d . . .
C143 C 1.0270(4) 0.6629(3) 0.30499(10) 0.0213(8) Uani 1 1 d . A .
C144 C 1.0739(4) 0.7331(4) 0.28281(11) 0.0265(9) Uani 1 1 d . . .
H144 H 1.1625 0.6961 0.2761 0.032 Uiso 1 1 calc R A .
C145 C 0.9928(4) 0.8559(4) 0.27053(11) 0.0303(9) Uani 1 1 d . A .
C146 C 0.8648(4) 0.9076(4) 0.28172(11) 0.0283(9) Uani 1 1 d . . .
H146 H 0.8088 0.9912 0.2731 0.034 Uiso 1 1 calc R A .
C147 C 0.8133(4) 0.8443(3) 0.30483(10) 0.0238(8) Uani 1 1 d . A .
C148 C 1.1162(4) 0.5242(3) 0.31250(10) 0.0216(8) Uani 1 1 d . . .
H14C H 1.0843 0.4749 0.2995 0.026 Uiso 1 1 calc R A 1
H14D H 1.2015 0.5054 0.3014 0.026 Uiso 1 1 calc R A 1
C149 C 1.0443(5) 0.9300(5) 0.24601(14) 0.0475(13) Uani 1 1 d . . .
H14E H 0.9761 0.9918 0.2304 0.071 Uiso 1 1 calc R A .
H14F H 1.1156 0.8718 0.2304 0.071 Uiso 1 1 calc R . .
H14G H 1.0746 0.9744 0.2613 0.071 Uiso 1 1 calc R . .
C150 C 0.6709(4) 0.9081(4) 0.31715(11) 0.0288(9) Uani 1 1 d . . .
C151 C 0.6602(4) 0.9045(4) 0.35971(11) 0.0388(11) Uani 1 1 d . A .
H15C H 0.5701 0.9533 0.3677 0.058 Uiso 1 1 calc R . .
H15D H 0.7104 0.9414 0.3694 0.058 Uiso 1 1 calc R . .
H15E H 0.6931 0.8166 0.3691 0.058 Uiso 1 1 calc R . .
C152 C 0.6009(5) 1.0491(4) 0.30385(14) 0.0448(12) Uani 1 1 d . A .
H15F H 0.607 1.0553 0.2769 0.067 Uiso 1 1 calc R . .
H15G H 0.6409 1.095 0.3143 0.067 Uiso 1 1 calc R . .
H15H H 0.5105 1.0861 0.312 0.067 Uiso 1 1 calc R . .
C153 C 0.5980(5) 0.8446(5) 0.30123(14) 0.0477(5) Uani 1 1 d . A .
C154 C 0.4749(5) 0.8732(5) 0.31448(14) 0.0477(5) Uani 1 1 d . . .
H154 H 0.4397 0.9256 0.335 0.057 Uiso 1 1 calc R A .
C155 C 0.4020(5) 0.8265(5) 0.29838(13) 0.0477(5) Uani 1 1 d . A .
H155 H 0.3165 0.8507 0.307 0.057 Uiso 1 1 calc R . .
C156 C 0.4551(5) 0.7448(5) 0.26972(13) 0.0477(5) Uani 1 1 d . . .
H156 H 0.4111 0.7037 0.2606 0.057 Uiso 1 1 calc R A .
C157 C 0.5717(5) 0.7239(5) 0.25467(14) 0.0477(5) Uani 1 1 d . A .
H157 H 0.6054 0.6748 0.2335 0.057 Uiso 1 1 calc R . .
C158 C 0.6405(5) 0.7744(5) 0.27037(13) 0.0477(5) Uani 1 1 d . . .
H158 H 0.7208 0.7598 0.2593 0.057 Uiso 1 1 calc R A .
N161 N 1.1339(3) 0.4770(3) 0.35177(8) 0.0200(7) Uani 0.5 1 d P A 1
C162 C 1.1739(4) 0.5515(4) 0.37415(11) 0.0273(9) Uani 0.5 1 d P A 1
H16A H 1.1395 0.639 0.3635 0.033 Uiso 0.5 1 calc PR A 1
H16B H 1.2686 0.5131 0.3735 0.033 Uiso 0.5 1 calc PR A 1
C163 C 1.1234(8) 0.5544(8) 0.4151(2) 0.0294(13) Uani 0.5 1 d P A 1
H16C H 1.1744 0.4708 0.4276 0.035 Uiso 0.5 1 calc PR A 1
H16D H 1.1345 0.6184 0.4282 0.035 Uiso 0.5 1 calc PR A 1
O164 O 0.9994(3) 0.5823(3) 0.41678(8) 0.0377(7) Uani 0.5 1 d P A 1
C165 C 0.9078(9) 0.7215(9) 0.4249(3) 0.0417(16) Uani 0.5 1 d P A 1
H16E H 0.9276 0.7411 0.4487 0.063 Uiso 0.5 1 calc PR A 1
H16F H 0.8191 0.7354 0.4257 0.063 Uiso 0.5 1 calc PR A 1
H16G H 0.9185 0.7767 0.4054 0.063 Uiso 0.5 1 calc PR A 1
N261 N 1.1339(3) 0.4770(3) 0.35177(8) 0.0200(7) Uani 0.5 1 d P A 2
C262 C 1.1739(4) 0.5515(4) 0.37415(11) 0.0273(9) Uani 0.5 1 d P A 2
H26A H 1.244 0.4928 0.3902 0.033 Uiso 0.5 1 calc PR A 2
H26B H 1.2075 0.5985 0.3575 0.033 Uiso 0.5 1 calc PR A 2
C263 C 1.0734(8) 0.6365(8) 0.3958(2) 0.0294(13) Uani 0.5 1 d P A 2
H26C H 1.0146 0.7077 0.3798 0.035 Uiso 0.5 1 calc PR A 2
H26D H 1.1085 0.6714 0.4134 0.035 Uiso 0.5 1 calc PR A 2
O264 O 0.9994(3) 0.5823(3) 0.41678(8) 0.0377(7) Uani 0.5 1 d P A 2
C265 C 1.0708(9) 0.5138(9) 0.4515(3) 0.0417(16) Uani 0.5 1 d P A 2
H26E H 1.0223 0.4771 0.4657 0.063 Uiso 0.5 1 calc PR A 2
H26F H 1.0802 0.574 0.4665 0.063 Uiso 0.5 1 calc PR A 2
H26G H 1.1558 0.4462 0.4446 0.063 Uiso 0.5 1 calc PR A 2





#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O41 2.144(2) . ?
Y1 O21 2.151(2) . ?
Y1 N1 2.275(3) . ?
Y1 O11 2.364(3) . ?
Y1 O64 2.387(2) . ?
Y1 N61 2.611(3) . ?
Y1 Si1 3.2218(12) . ?
Si1 N1 1.685(4) . ?
Si1 C2 1.860(5) . ?
Si1 C3 1.867(5) . ?
Si1 HI1 1 . ?
Si2 N1 1.723(4) . ?
Si2 C5 1.863(5) . ?
Si2 C4 1.873(5) . ?
Si2 HI2 1 . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
O11 C15 1.449(5) . ?
O11 C12 1.465(6) . ?
C12 C13 1.493(7) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 C14 1.512(7) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 C15 1.460(7) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
O21 C22 1.326(4) . ?
C22 C23 1.405(5) . ?
C22 C27 1.416(5) . ?
C23 C24 1.398(5) . ?
C23 C28 1.510(5) . ?
C24 C25 1.388(5) . ?
C24 H24 0.95 . ?
C25 C26 1.401(5) . ?
C25 C29 1.514(5) . ?
C26 C27 1.392(5) . ?
C26 H26 0.95 . ?
C27 C30 1.538(5) . ?
C28 N61 1.498(4) . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 C33 1.533(5) . ?
C30 C32 1.543(5) . ?
C30 C31 1.545(5) . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 C38 1.392(5) . ?
C33 C34 1.401(6) . ?
C34 C35 1.376(6) . ?
C34 H34 0.95 . ?
C35 C36 1.383(6) . ?
C35 H35 0.95 . ?
C36 C37 1.366(6) . ?
C36 H36 0.95 . ?
C37 C38 1.396(6) . ?
C37 H37 0.95 . ?
C38 H38 0.95 . ?
O41 C42 1.338(4) . ?
C42 C43 1.405(5) . ?
C42 C47 1.418(5) . ?
C43 C44 1.397(5) . ?
C43 C48 1.507(5) . ?
C44 C45 1.382(5) . ?
C44 H44 0.95 . ?
C45 C46 1.397(6) . ?
C45 C49 1.517(5) . ?
C46 C47 1.398(5) . ?
C46 H46 0.95 . ?
C47 C50 1.543(5) . ?
C48 N61 1.492(4) . ?
C48 H48A 0.99 . ?
C48 H48B 0.99 . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?
C50 C53 1.540(6) . ?
C50 C52 1.540(5) . ?
C50 C51 1.544(5) . ?
C51 H51A 0.98 . ?
C51 H51B 0.98 . ?
C51 H51C 0.98 . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
C53 C54 1.395(6) . ?
C53 C58 1.401(7) . ?
C54 C55 1.399(6) . ?
C54 H54 0.95 . ?
C55 C56 1.373(7) . ?
C55 H55 0.95 . ?
C56 C57 1.360(6) . ?
C56 H56 0.95 . ?
C57 C58 1.387(6) . ?
C57 H57 0.95 . ?
C58 H58 0.95 . ?
N61 C62 1.482(5) . ?
C62 C63 1.510(5) . ?
C62 H62A 0.99 . ?
C62 H62B 0.99 . ?
C63 O64 1.440(4) . ?
C63 H63A 0.99 . ?
C63 H63B 0.99 . ?
O64 C65 1.446(5) . ?
C65 H65A 0.98 . ?
C65 H65B 0.98 . ?
C65 H65C 0.98 . ?
Y2 O121 2.147(2) . ?
Y2 O141 2.156(2) . ?
Y2 N101 2.271(3) . ?
Y2 O111 2.340(3) . ?
Y2 O164 2.392(3) . ?
Y2 N161 2.600(3) . ?
Y2 Si11 3.283(3) . ?
Y2 Si21 3.324(3) . ?
Si11 N101 1.543(5) . ?
Si11 C102 1.866(13) . ?
Si11 C103 1.882(13) . ?
Si11 HI11 1 . ?
C102 H10A 0.98 . ?
C102 H10B 0.98 . ?
C102 H10C 0.98 . ?
C103 H10D 0.98 . ?
C103 H10E 0.98 . ?
C103 H10F 0.98 . ?
Si12 N101 1.843(5) . ?
Si12 C105 1.870(14) . ?
Si12 C104 1.873(12) . ?
Si12 HI12 1 . ?
C104 H10G 0.98 . ?
C104 H10H 0.98 . ?
C104 H10I 0.98 . ?
C105 H10J 0.98 . ?
C105 H10K 0.98 . ?
C105 H10L 0.98 . ?
Si21 N101 1.825(5) . ?
Si21 C202 1.852(12) . ?
Si21 C203 1.869(13) . ?
Si21 HI21 1 . ?
C202 H20A 0.98 . ?
C202 H20B 0.98 . ?
C202 H20C 0.98 . ?
C203 H20D 0.98 . ?
C203 H20E 0.98 . ?
C203 H20F 0.98 . ?
Si22 N101 1.618(5) . ?
Si22 C204 1.872(12) . ?
Si22 C205 1.874(13) . ?
Si22 HI22 1 . ?
C204 H20G 0.98 . ?
C204 H20H 0.98 . ?
C204 H20I 0.98 . ?
C205 H20J 0.98 . ?
C205 H20K 0.98 . ?
C205 H20L 0.98 . ?
O111 C115 1.442(5) . ?
O111 C112 1.455(5) . ?
C112 C113 1.511(7) . ?
C112 H11A 0.99 . ?
C112 H11B 0.99 . ?
C113 C114 1.504(8) . ?
C113 H11C 0.99 . ?
C113 H11D 0.99 . ?
C114 C115 1.513(7) . ?
C114 H11E 0.99 . ?
C114 H11F 0.99 . ?
C115 H11G 0.99 . ?
C115 H11H 0.99 . ?
O121 C122 1.333(4) . ?
C122 C123 1.407(5) . ?
C122 C127 1.411(5) . ?
C123 C124 1.392(5) . ?
C123 C128 1.512(5) . ?
C124 C125 1.387(5) . ?
C124 H124 0.95 . ?
C125 C126 1.381(6) . ?
C125 C129 1.516(5) . ?
C126 C127 1.391(5) . ?
C126 H126 0.95 . ?
C127 C130 1.547(5) . ?
C128 N161 1.492(5) . ?
C128 H12C 0.99 . ?
C128 H12D 0.99 . ?
C129 H12E 0.98 . ?
C129 H12F 0.98 . ?
C129 H12G 0.98 . ?
C130 C131 1.534(6) . ?
C130 C133 1.535(6) . ?
C130 C132 1.536(6) . ?
C131 H13C 0.98 . ?
C131 H13D 0.98 . ?
C131 H13E 0.98 . ?
C132 H13F 0.98 . ?
C132 H13G 0.98 . ?
C132 H13H 0.98 . ?
C133 C134 1.385(6) . ?
C133 C138 1.394(6) . ?
C134 C135 1.385(6) . ?
C134 H134 0.95 . ?
C135 C136 1.379(6) . ?
C135 H135 0.95 . ?
C136 C137 1.353(6) . ?
C136 H136 0.95 . ?
C137 C138 1.395(6) . ?
C137 H137 0.95 . ?
C138 H138 0.95 . ?
O141 C142 1.332(4) . ?
C142 C143 1.405(5) . ?
C142 C147 1.430(5) . ?
C143 C144 1.400(5) . ?
C143 C148 1.509(5) . ?
C144 C145 1.387(6) . ?
C144 H144 0.95 . ?
C145 C146 1.385(6) . ?
C145 C149 1.514(6) . ?
C146 C147 1.393(6) . ?
C146 H146 0.95 . ?
C147 C150 1.538(6) . ?
C148 N161 1.491(4) . ?
C148 H14C 0.99 . ?
C148 H14D 0.99 . ?
C149 H14E 0.98 . ?
C149 H14F 0.98 . ?
C149 H14G 0.98 . ?
C150 C153 1.544(6) . ?
C150 C151 1.545(6) . ?
C150 C152 1.549(6) . ?
C151 H15C 0.98 . ?
C151 H15D 0.98 . ?
C151 H15E 0.98 . ?
C152 H15F 0.98 . ?
C152 H15G 0.98 . ?
C152 H15H 0.98 . ?
C153 C158 1.371(7) . ?
C153 C154 1.391(7) . ?
C154 C155 1.396(7) . ?
C154 H154 0.95 . ?
C155 C156 1.384(7) . ?
C155 H155 0.95 . ?
C156 C157 1.366(7) . ?
C156 H156 0.95 . ?
C157 C158 1.382(7) . ?
C157 H157 0.95 . ?
C158 H158 0.95 . ?
N161 C162 1.488(5) . ?
C162 C163 1.568(9) . ?
C162 H16A 0.99 . ?
C162 H16B 0.99 . ?
C163 O164 1.339(9) . ?
C163 H16C 0.99 . ?
C163 H16D 0.99 . ?
O164 C165 1.540(9) . ?
C165 H16E 0.98 . ?
C165 H16F 0.98 . ?
C165 H16G 0.98 . ?
C263 H26C 0.99 . ?
C263 H26D 0.99 . ?
C265 H26E 0.98 . ?
C265 H26F 0.98 . ?
C265 H26G 0.98 . ?


loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O41 Y1 O21 151.76(10) . . ?
O41 Y1 N1 103.31(11) . . ?
O21 Y1 N1 104.93(10) . . ?
O41 Y1 O11 85.88(9) . . ?
O21 Y1 O11 82.53(9) . . ?
N1 Y1 O11 115.15(11) . . ?
O41 Y1 O64 90.74(9) . . ?
O21 Y1 O64 90.77(9) . . ?
N1 Y1 O64 86.24(11) . . ?
O11 Y1 O64 158.56(9) . . ?
O41 Y1 N61 76.16(9) . . ?
O21 Y1 N61 78.59(9) . . ?
N1 Y1 N61 152.88(11) . . ?
O11 Y1 N61 91.94(9) . . ?
O64 Y1 N61 66.72(9) . . ?
O41 Y1 Si1 109.02(7) . . ?
O21 Y1 Si1 95.79(7) . . ?
N1 Y1 Si1 29.84(9) . . ?
O11 Y1 Si1 86.01(7) . . ?
O64 Y1 Si1 115.01(6) . . ?
N61 Y1 Si1 174.24(7) . . ?
N1 Si1 C2 116.8(2) . . ?
N1 Si1 C3 115.8(2) . . ?
C2 Si1 C3 107.3(2) . . ?
C2 Si1 Y1 138.43(16) . . ?
C3 Si1 Y1 114.29(18) . . ?
N1 Si1 HI1 105.3 . . ?
C2 Si1 HI1 105.3 . . ?
C3 Si1 HI1 105.3 . . ?
Y1 Si1 HI1 64.9 . . ?
N1 Si2 C5 112.4(2) . . ?
N1 Si2 C4 113.8(2) . . ?
C5 Si2 C4 107.1(2) . . ?
N1 Si2 HI2 107.8 . . ?
C5 Si2 HI2 107.8 . . ?
C4 Si2 HI2 107.8 . . ?
Si1 N1 Si2 122.3(2) . . ?
Si1 N1 Y1 107.95(18) . . ?
Si2 N1 Y1 129.67(18) . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C15 O11 C12 108.2(3) . . ?
C15 O11 Y1 123.1(3) . . ?
C12 O11 Y1 124.7(2) . . ?
O11 C12 C13 104.8(4) . . ?
O11 C12 H12A 110.8 . . ?
C13 C12 H12A 110.8 . . ?
O11 C12 H12B 110.8 . . ?
C13 C12 H12B 110.8 . . ?
H12A C12 H12B 108.9 . . ?
C12 C13 C14 102.8(4) . . ?
C12 C13 H13A 111.2 . . ?
C14 C13 H13A 111.2 . . ?
C12 C13 H13B 111.2 . . ?
C14 C13 H13B 111.2 . . ?
H13A C13 H13B 109.1 . . ?
C15 C14 C13 106.9(4) . . ?
C15 C14 H14A 110.3 . . ?
C13 C14 H14A 110.3 . . ?
C15 C14 H14B 110.3 . . ?
C13 C14 H14B 110.3 . . ?
H14A C14 H14B 108.6 . . ?
O11 C15 C14 107.1(4) . . ?
O11 C15 H15A 110.3 . . ?
C14 C15 H15A 110.3 . . ?
O11 C15 H15B 110.3 . . ?
C14 C15 H15B 110.3 . . ?
H15A C15 H15B 108.5 . . ?
C22 O21 Y1 133.5(2) . . ?
O21 C22 C23 119.4(3) . . ?
O21 C22 C27 121.0(3) . . ?
C23 C22 C27 119.6(3) . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 C28 121.1(3) . . ?
C22 C23 C28 118.8(3) . . ?
C25 C24 C23 121.3(4) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 117.7(3) . . ?
C24 C25 C29 121.3(4) . . ?
C26 C25 C29 121.0(3) . . ?
C27 C26 C25 123.1(3) . . ?
C27 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
C26 C27 C22 117.9(3) . . ?
C26 C27 C30 123.0(3) . . ?
C22 C27 C30 119.0(3) . . ?
N61 C28 C23 115.7(3) . . ?
N61 C28 H28A 108.4 . . ?
C23 C28 H28A 108.4 . . ?
N61 C28 H28B 108.4 . . ?
C23 C28 H28B 108.4 . . ?
H28A C28 H28B 107.4 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C33 C30 C27 110.2(3) . . ?
C33 C30 C32 106.5(3) . . ?
C27 C30 C32 111.9(3) . . ?
C33 C30 C31 112.4(3) . . ?
C27 C30 C31 109.1(3) . . ?
C32 C30 C31 106.8(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 C34 117.1(4) . . ?
C38 C33 C30 122.7(4) . . ?
C34 C33 C30 120.1(3) . . ?
C35 C34 C33 121.4(4) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C34 C35 C36 120.5(4) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C37 C36 C35 119.5(4) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C36 C37 C38 120.3(4) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C33 C38 C37 121.2(4) . . ?
C33 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C42 O41 Y1 143.4(2) . . ?
O41 C42 C43 118.8(3) . . ?
O41 C42 C47 121.9(3) . . ?
C43 C42 C47 119.3(3) . . ?
C44 C43 C42 120.5(3) . . ?
C44 C43 C48 119.2(3) . . ?
C42 C43 C48 120.3(3) . . ?
C45 C44 C43 121.2(4) . . ?
C45 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
C44 C45 C46 117.9(3) . . ?
C44 C45 C49 120.9(4) . . ?
C46 C45 C49 121.3(4) . . ?
C45 C46 C47 123.2(3) . . ?
C45 C46 H46 118.4 . . ?
C47 C46 H46 118.4 . . ?
C46 C47 C42 117.8(3) . . ?
C46 C47 C50 121.7(3) . . ?
C42 C47 C50 120.5(3) . . ?
N61 C48 C43 115.7(3) . . ?
N61 C48 H48A 108.3 . . ?
C43 C48 H48A 108.3 . . ?
N61 C48 H48B 108.3 . . ?
C43 C48 H48B 108.3 . . ?
H48A C48 H48B 107.4 . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C53 C50 C52 110.9(3) . . ?
C53 C50 C47 110.9(3) . . ?
C52 C50 C47 109.4(3) . . ?
C53 C50 C51 106.3(3) . . ?
C52 C50 C51 107.6(3) . . ?
C47 C50 C51 111.7(3) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C58 117.1(4) . . ?
C54 C53 C50 122.2(4) . . ?
C58 C53 C50 120.4(4) . . ?
C53 C54 C55 120.7(5) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C56 C55 C54 120.6(5) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C57 C56 C55 119.6(4) . . ?
C57 C56 H56 120.2 . . ?
C55 C56 H56 120.2 . . ?
C56 C57 C58 120.7(5) . . ?
C56 C57 H57 119.6 . . ?
C58 C57 H57 119.6 . . ?
C57 C58 C53 121.2(4) . . ?
C57 C58 H58 119.4 . . ?
C53 C58 H58 119.4 . . ?
C62 N61 C48 112.7(3) . . ?
C62 N61 C28 110.4(3) . . ?
C48 N61 C28 106.6(3) . . ?
C62 N61 Y1 112.6(2) . . ?
C48 N61 Y1 105.4(2) . . ?
C28 N61 Y1 108.9(2) . . ?
N61 C62 C63 111.0(3) . . ?
N61 C62 H62A 109.4 . . ?
C63 C62 H62A 109.4 . . ?
N61 C62 H62B 109.4 . . ?
C63 C62 H62B 109.4 . . ?
H62A C62 H62B 108 . . ?
O64 C63 C62 109.5(3) . . ?
O64 C63 H63A 109.8 . . ?
C62 C63 H63A 109.8 . . ?
O64 C63 H63B 109.8 . . ?
C62 C63 H63B 109.8 . . ?
H63A C63 H63B 108.2 . . ?
C63 O64 C65 112.8(3) . . ?
C63 O64 Y1 112.0(2) . . ?
C65 O64 Y1 126.7(2) . . ?
O64 C65 H65A 109.5 . . ?
O64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
O64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O121 Y2 O141 152.01(10) . . ?
O121 Y2 N101 104.83(11) . . ?
O141 Y2 N101 102.90(11) . . ?
O121 Y2 O111 82.62(10) . . ?
O141 Y2 O111 84.70(9) . . ?
N101 Y2 O111 109.49(13) . . ?
O121 Y2 O164 91.12(11) . . ?
O141 Y2 O164 91.54(10) . . ?
N101 Y2 O164 92.18(13) . . ?
O111 Y2 O164 158.31(11) . . ?
O121 Y2 N161 78.12(9) . . ?
O141 Y2 N161 77.18(9) . . ?
N101 Y2 N161 159.88(13) . . ?
O111 Y2 N161 90.61(10) . . ?
O164 Y2 N161 67.75(10) . . ?
O121 Y2 Si11 95.73(10) . . ?
O141 Y2 Si11 108.12(10) . . ?
N101 Y2 Si11 24.64(12) . . ?
O111 Y2 Si11 85.78(10) . . ?
O164 Y2 Si11 115.59(9) . . ?
N161 Y2 Si11 173.24(9) . . ?
O121 Y2 Si21 113.75(9) . . ?
O141 Y2 Si21 88.46(9) . . ?
N101 Y2 Si21 31.48(12) . . ?
O111 Y2 Si21 80.53(9) . . ?
O164 Y2 Si21 120.80(9) . . ?
N161 Y2 Si21 163.80(9) . . ?
Si11 Y2 Si21 19.90(8) . . ?
N101 Si11 C102 117.8(5) . . ?
N101 Si11 C103 115.2(5) . . ?
C102 Si11 C103 106.9(6) . . ?
C102 Si11 Y2 138.0(5) . . ?
C103 Si11 Y2 114.8(4) . . ?
N101 Si11 HI11 105.3 . . ?
C102 Si11 HI11 105.3 . . ?
C103 Si11 HI11 105.3 . . ?
Y2 Si11 HI11 69 . . ?
Si11 C102 H10A 109.5 . . ?
Si11 C102 H10B 109.5 . . ?
H10A C102 H10B 109.5 . . ?
Si11 C102 H10C 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
Si11 C103 H10D 109.5 . . ?
Si11 C103 H10E 109.5 . . ?
H10D C103 H10E 109.5 . . ?
Si11 C103 H10F 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
N101 Si12 C105 114.0(4) . . ?
N101 Si12 C104 110.1(5) . . ?
C105 Si12 C104 107.5(6) . . ?
N101 Si12 HI12 108.4 . . ?
C105 Si12 HI12 108.4 . . ?
C104 Si12 HI12 108.4 . . ?
Si12 C104 H10G 109.5 . . ?
Si12 C104 H10H 109.5 . . ?
H10G C104 H10H 109.5 . . ?
Si12 C104 H10I 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
Si12 C105 H10J 109.5 . . ?
Si12 C105 H10K 109.5 . . ?
H10J C105 H10K 109.5 . . ?
Si12 C105 H10L 109.5 . . ?
H10J C105 H10L 109.5 . . ?
H10K C105 H10L 109.5 . . ?
N101 Si21 C202 113.4(5) . . ?
N101 Si21 C203 116.5(5) . . ?
C202 Si21 C203 106.9(6) . . ?
C202 Si21 Y2 137.1(4) . . ?
C203 Si21 Y2 115.5(4) . . ?
N101 Si21 HI21 106.5 . . ?
C202 Si21 HI21 106.5 . . ?
C203 Si21 HI21 106.5 . . ?
Y2 Si21 HI21 68.2 . . ?
Si21 C202 H20A 109.5 . . ?
Si21 C202 H20B 109.5 . . ?
H20A C202 H20B 109.5 . . ?
Si21 C202 H20C 109.5 . . ?
H20A C202 H20C 109.5 . . ?
H20B C202 H20C 109.5 . . ?
Si21 C203 H20D 109.5 . . ?
Si21 C203 H20E 109.5 . . ?
H20D C203 H20E 109.5 . . ?
Si21 C203 H20F 109.5 . . ?
H20D C203 H20F 109.5 . . ?
H20E C203 H20F 109.5 . . ?
N101 Si22 C204 113.1(5) . . ?
N101 Si22 C205 118.7(5) . . ?
C204 Si22 C205 105.7(6) . . ?
N101 Si22 HI22 106.2 . . ?
C204 Si22 HI22 106.2 . . ?
C205 Si22 HI22 106.2 . . ?
Si22 C204 H20G 109.5 . . ?
Si22 C204 H20H 109.5 . . ?
H20G C204 H20H 109.5 . . ?
Si22 C204 H20I 109.5 . . ?
H20G C204 H20I 109.5 . . ?
H20H C204 H20I 109.5 . . ?
Si22 C205 H20J 109.5 . . ?
Si22 C205 H20K 109.5 . . ?
H20J C205 H20K 109.5 . . ?
Si22 C205 H20L 109.5 . . ?
H20J C205 H20L 109.5 . . ?
H20K C205 H20L 109.5 . . ?
Si11 N101 Si22 97.1(3) . . ?
Si22 N101 Si21 121.1(2) . . ?
Si11 N101 Si12 123.7(3) . . ?
Si21 N101 Si12 118.5(2) . . ?
Si11 N101 Y2 117.5(2) . . ?
Si22 N101 Y2 130.0(2) . . ?
Si21 N101 Y2 108.0(2) . . ?
Si12 N101 Y2 118.8(2) . . ?
C115 O111 C112 106.2(3) . . ?
C115 O111 Y2 126.9(3) . . ?
C112 O111 Y2 126.1(2) . . ?
O111 C112 C113 104.4(4) . . ?
O111 C112 H11A 110.9 . . ?
C113 C112 H11A 110.9 . . ?
O111 C112 H11B 110.9 . . ?
C113 C112 H11B 110.9 . . ?
H11A C112 H11B 108.9 . . ?
C114 C113 C112 105.7(4) . . ?
C114 C113 H11C 110.6 . . ?
C112 C113 H11C 110.6 . . ?
C114 C113 H11D 110.6 . . ?
C112 C113 H11D 110.6 . . ?
H11C C113 H11D 108.7 . . ?
C113 C114 C115 105.5(4) . . ?
C113 C114 H11E 110.6 . . ?
C115 C114 H11E 110.6 . . ?
C113 C114 H11F 110.6 . . ?
C115 C114 H11F 110.6 . . ?
H11E C114 H11F 108.8 . . ?
O111 C115 C114 104.5(4) . . ?
O111 C115 H11G 110.8 . . ?
C114 C115 H11G 110.8 . . ?
O111 C115 H11H 110.8 . . ?
C114 C115 H11H 110.8 . . ?
H11G C115 H11H 108.9 . . ?
C122 O121 Y2 138.6(2) . . ?
O121 C122 C123 119.0(3) . . ?
O121 C122 C127 122.1(3) . . ?
C123 C122 C127 118.8(3) . . ?
C124 C123 C122 120.2(3) . . ?
C124 C123 C128 120.5(3) . . ?
C122 C123 C128 119.1(3) . . ?
C125 C124 C123 121.3(4) . . ?
C125 C124 H124 119.3 . . ?
C123 C124 H124 119.3 . . ?
C126 C125 C124 117.6(4) . . ?
C126 C125 C129 120.7(4) . . ?
C124 C125 C129 121.7(4) . . ?
C125 C126 C127 123.4(4) . . ?
C125 C126 H126 118.3 . . ?
C127 C126 H126 118.3 . . ?
C126 C127 C122 118.2(4) . . ?
C126 C127 C130 122.3(3) . . ?
C122 C127 C130 119.5(3) . . ?
N161 C128 C123 117.0(3) . . ?
N161 C128 H12C 108 . . ?
C123 C128 H12C 108 . . ?
N161 C128 H12D 108 . . ?
C123 C128 H12D 108 . . ?
H12C C128 H12D 107.3 . . ?
C125 C129 H12E 109.5 . . ?
C125 C129 H12F 109.5 . . ?
H12E C129 H12F 109.5 . . ?
C125 C129 H12G 109.5 . . ?
H12E C129 H12G 109.5 . . ?
H12F C129 H12G 109.5 . . ?
C131 C130 C133 112.7(4) . . ?
C131 C130 C132 106.9(4) . . ?
C133 C130 C132 106.7(4) . . ?
C131 C130 C127 109.3(3) . . ?
C133 C130 C127 109.2(3) . . ?
C132 C130 C127 112.1(3) . . ?
C130 C131 H13C 109.5 . . ?
C130 C131 H13D 109.5 . . ?
H13C C131 H13D 109.5 . . ?
C130 C131 H13E 109.5 . . ?
H13C C131 H13E 109.5 . . ?
H13D C131 H13E 109.5 . . ?
C130 C132 H13F 109.5 . . ?
C130 C132 H13G 109.5 . . ?
H13F C132 H13G 109.5 . . ?
C130 C132 H13H 109.5 . . ?
H13F C132 H13H 109.5 . . ?
H13G C132 H13H 109.5 . . ?
C134 C133 C138 117.3(4) . . ?
C134 C133 C130 119.4(4) . . ?
C138 C133 C130 123.3(4) . . ?
C135 C134 C133 120.8(5) . . ?
C135 C134 H134 119.6 . . ?
C133 C134 H134 119.6 . . ?
C136 C135 C134 121.5(5) . . ?
C136 C135 H135 119.3 . . ?
C134 C135 H135 119.3 . . ?
C137 C136 C135 118.3(5) . . ?
C137 C136 H136 120.9 . . ?
C135 C136 H136 120.9 . . ?
C136 C137 C138 121.5(5) . . ?
C136 C137 H137 119.3 . . ?
C138 C137 H137 119.3 . . ?
C133 C138 C137 120.8(5) . . ?
C133 C138 H138 119.6 . . ?
C137 C138 H138 119.6 . . ?
C142 O141 Y2 143.6(2) . . ?
O141 C142 C143 119.1(3) . . ?
O141 C142 C147 122.2(3) . . ?
C143 C142 C147 118.7(3) . . ?
C144 C143 C142 120.8(3) . . ?
C144 C143 C148 117.9(3) . . ?
C142 C143 C148 120.9(3) . . ?
C145 C144 C143 121.0(4) . . ?
C145 C144 H144 119.5 . . ?
C143 C144 H144 119.5 . . ?
C146 C145 C144 117.7(4) . . ?
C146 C145 C149 121.8(4) . . ?
C144 C145 C149 120.5(4) . . ?
C145 C146 C147 124.0(4) . . ?
C145 C146 H146 118 . . ?
C147 C146 H146 118 . . ?
C146 C147 C142 117.7(4) . . ?
C146 C147 C150 121.6(3) . . ?
C142 C147 C150 120.8(3) . . ?
N161 C148 C143 117.4(3) . . ?
N161 C148 H14C 107.9 . . ?
C143 C148 H14C 107.9 . . ?
N161 C148 H14D 107.9 . . ?
C143 C148 H14D 107.9 . . ?
H14C C148 H14D 107.2 . . ?
C145 C149 H14E 109.5 . . ?
C145 C149 H14F 109.5 . . ?
H14E C149 H14F 109.5 . . ?
C145 C149 H14G 109.5 . . ?
H14E C149 H14G 109.5 . . ?
H14F C149 H14G 109.5 . . ?
C147 C150 C153 111.9(3) . . ?
C147 C150 C151 109.2(3) . . ?
C153 C150 C151 110.6(4) . . ?
C147 C150 C152 111.9(4) . . ?
C153 C150 C152 106.1(4) . . ?
C151 C150 C152 107.1(3) . . ?
C150 C151 H15C 109.5 . . ?
C150 C151 H15D 109.5 . . ?
H15C C151 H15D 109.5 . . ?
C150 C151 H15E 109.5 . . ?
H15C C151 H15E 109.5 . . ?
H15D C151 H15E 109.5 . . ?
C150 C152 H15F 109.5 . . ?
C150 C152 H15G 109.5 . . ?
H15F C152 H15G 109.5 . . ?
C150 C152 H15H 109.5 . . ?
H15F C152 H15H 109.5 . . ?
H15G C152 H15H 109.5 . . ?
C158 C153 C154 116.3(5) . . ?
C158 C153 C150 122.7(4) . . ?
C154 C153 C150 120.3(4) . . ?
C153 C154 C155 121.6(5) . . ?
C153 C154 H154 119.2 . . ?
C155 C154 H154 119.2 . . ?
C156 C155 C154 119.5(5) . . ?
C156 C155 H155 120.3 . . ?
C154 C155 H155 120.3 . . ?
C157 C156 C155 119.2(5) . . ?
C157 C156 H156 120.4 . . ?
C155 C156 H156 120.4 . . ?
C156 C157 C158 119.9(5) . . ?
C156 C157 H157 120.1 . . ?
C158 C157 H157 120.1 . . ?
C153 C158 C157 122.9(5) . . ?
C153 C158 H158 118.5 . . ?
C157 C158 H158 118.5 . . ?
C162 N161 C148 111.7(3) . . ?
C162 N161 C128 111.2(3) . . ?
C148 N161 C128 105.2(3) . . ?
C162 N161 Y2 111.6(2) . . ?
C148 N161 Y2 107.4(2) . . ?
C128 N161 Y2 109.4(2) . . ?
N161 C162 C163 110.6(4) . . ?
N161 C162 H16A 109.5 . . ?
C163 C162 H16A 109.5 . . ?
N161 C162 H16B 109.5 . . ?
C163 C162 H16B 109.5 . . ?
H16A C162 H16B 108.1 . . ?
O164 C163 C162 111.3(6) . . ?
O164 C163 H16C 109.4 . . ?
C162 C163 H16C 109.4 . . ?
O164 C163 H16D 109.4 . . ?
C162 C163 H16D 109.4 . . ?
H16C C163 H16D 108 . . ?
C163 O164 C165 113.7(5) . . ?
C163 O164 Y2 120.9(4) . . ?
C165 O164 Y2 115.2(4) . . ?
H26C C263 H26D 107.6 . . ?
H26E C265 H26F 109.5 . . ?
H26E C265 H26G 109.5 . . ?
H26F C265 H26G 109.5 . . ?


loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O41 Y1 Si1 N1 83.59(18) . . . . ?
O21 Y1 Si1 N1 -110.10(18) . . . . ?
O11 Y1 Si1 N1 167.84(18) . . . . ?
O64 Y1 Si1 N1 -16.53(18) . . . . ?
O41 Y1 Si1 C2 160.3(3) . . . . ?
O21 Y1 Si1 C2 -33.4(3) . . . . ?
N1 Y1 Si1 C2 76.7(3) . . . . ?
O11 Y1 Si1 C2 -115.5(3) . . . . ?
O64 Y1 Si1 C2 60.2(3) . . . . ?
O41 Y1 Si1 C3 -18.7(2) . . . . ?
O21 Y1 Si1 C3 147.6(2) . . . . ?
N1 Y1 Si1 C3 -102.3(3) . . . . ?
O11 Y1 Si1 C3 65.5(2) . . . . ?
O64 Y1 Si1 C3 -118.8(2) . . . . ?
C2 Si1 N1 Si2 48.8(3) . . . . ?
C3 Si1 N1 Si2 -79.1(3) . . . . ?
Y1 Si1 N1 Si2 -177.6(3) . . . . ?
C2 Si1 N1 Y1 -133.6(2) . . . . ?
C3 Si1 N1 Y1 98.5(2) . . . . ?
C5 Si2 N1 Si1 43.9(3) . . . . ?
C4 Si2 N1 Si1 -78.0(3) . . . . ?
C5 Si2 N1 Y1 -133.1(2) . . . . ?
C4 Si2 N1 Y1 105.0(3) . . . . ?
O41 Y1 N1 Si1 -105.11(16) . . . . ?
O21 Y1 N1 Si1 75.23(17) . . . . ?
O11 Y1 N1 Si1 -13.42(19) . . . . ?
O64 Y1 N1 Si1 165.02(16) . . . . ?
N61 Y1 N1 Si1 169.33(15) . . . . ?
O41 Y1 N1 Si2 72.2(2) . . . . ?
O21 Y1 N1 Si2 -107.5(2) . . . . ?
O11 Y1 N1 Si2 163.89(19) . . . . ?
O64 Y1 N1 Si2 -17.7(2) . . . . ?
N61 Y1 N1 Si2 -13.4(4) . . . . ?
Si1 Y1 N1 Si2 177.3(3) . . . . ?
O41 Y1 O11 C15 33.6(3) . . . . ?
O21 Y1 O11 C15 -172.2(4) . . . . ?
N1 Y1 O11 C15 -69.2(4) . . . . ?
O64 Y1 O11 C15 115.0(4) . . . . ?
N61 Y1 O11 C15 109.6(3) . . . . ?
Si1 Y1 O11 C15 -75.8(3) . . . . ?
O41 Y1 O11 C12 -171.6(4) . . . . ?
O21 Y1 O11 C12 -17.4(4) . . . . ?
N1 Y1 O11 C12 85.6(4) . . . . ?
O64 Y1 O11 C12 -90.1(4) . . . . ?
N61 Y1 O11 C12 -95.6(4) . . . . ?
Si1 Y1 O11 C12 79.0(4) . . . . ?
C15 O11 C12 C13 26.4(6) . . . . ?
Y1 O11 C12 C13 -131.5(3) . . . . ?
O11 C12 C13 C14 -31.8(6) . . . . ?
C12 C13 C14 C15 26.5(7) . . . . ?
C12 O11 C15 C14 -9.6(6) . . . . ?
Y1 O11 C15 C14 148.8(4) . . . . ?
C13 C14 C15 O11 -10.9(7) . . . . ?
O41 Y1 O21 C22 -66.6(4) . . . . ?
N1 Y1 O21 C22 112.7(3) . . . . ?
O11 Y1 O21 C22 -133.1(3) . . . . ?
O64 Y1 O21 C22 26.4(3) . . . . ?
N61 Y1 O21 C22 -39.6(3) . . . . ?
Si1 Y1 O21 C22 141.7(3) . . . . ?
Y1 O21 C22 C23 49.5(5) . . . . ?
Y1 O21 C22 C27 -129.4(3) . . . . ?
O21 C22 C23 C24 -173.0(3) . . . . ?
C27 C22 C23 C24 5.9(6) . . . . ?
O21 C22 C23 C28 9.9(5) . . . . ?
C27 C22 C23 C28 -171.2(3) . . . . ?
C22 C23 C24 C25 -1.0(6) . . . . ?
C28 C23 C24 C25 176.0(3) . . . . ?
C23 C24 C25 C26 -2.8(6) . . . . ?
C23 C24 C25 C29 179.1(4) . . . . ?
C24 C25 C26 C27 1.8(6) . . . . ?
C29 C25 C26 C27 179.9(4) . . . . ?
C25 C26 C27 C22 2.9(6) . . . . ?
C25 C26 C27 C30 -177.5(4) . . . . ?
O21 C22 C27 C26 172.2(3) . . . . ?
C23 C22 C27 C26 -6.7(6) . . . . ?
O21 C22 C27 C30 -7.4(5) . . . . ?
C23 C22 C27 C30 173.7(3) . . . . ?
C24 C23 C28 N61 114.1(4) . . . . ?
C22 C23 C28 N61 -68.9(5) . . . . ?
C26 C27 C30 C33 129.4(4) . . . . ?
C22 C27 C30 C33 -51.0(5) . . . . ?
C26 C27 C30 C32 11.2(5) . . . . ?
C22 C27 C30 C32 -169.2(3) . . . . ?
C26 C27 C30 C31 -106.8(4) . . . . ?
C22 C27 C30 C31 72.8(4) . . . . ?
C27 C30 C33 C38 137.7(4) . . . . ?
C32 C30 C33 C38 -100.7(4) . . . . ?
C31 C30 C33 C38 15.8(5) . . . . ?
C27 C30 C33 C34 -45.0(5) . . . . ?
C32 C30 C33 C34 76.5(4) . . . . ?
C31 C30 C33 C34 -166.9(3) . . . . ?
C38 C33 C34 C35 -0.3(6) . . . . ?
C30 C33 C34 C35 -177.6(4) . . . . ?
C33 C34 C35 C36 -0.4(6) . . . . ?
C34 C35 C36 C37 1.1(6) . . . . ?
C35 C36 C37 C38 -1.0(6) . . . . ?
C34 C33 C38 C37 0.3(6) . . . . ?
C30 C33 C38 C37 177.6(3) . . . . ?
C36 C37 C38 C33 0.4(6) . . . . ?
O21 Y1 O41 C42 34.3(5) . . . . ?
N1 Y1 O41 C42 -145.0(4) . . . . ?
O11 Y1 O41 C42 100.1(4) . . . . ?
O64 Y1 O41 C42 -58.7(4) . . . . ?
N61 Y1 O41 C42 7.1(4) . . . . ?
Si1 Y1 O41 C42 -175.5(4) . . . . ?
Y1 O41 C42 C43 -28.0(6) . . . . ?
Y1 O41 C42 C47 150.9(3) . . . . ?
O41 C42 C43 C44 -179.2(3) . . . . ?
C47 C42 C43 C44 1.9(5) . . . . ?
O41 C42 C43 C48 -1.3(5) . . . . ?
C47 C42 C43 C48 179.8(3) . . . . ?
C42 C43 C44 C45 0.9(6) . . . . ?
C48 C43 C44 C45 -177.0(3) . . . . ?
C43 C44 C45 C46 -2.5(6) . . . . ?
C43 C44 C45 C49 178.2(4) . . . . ?
C44 C45 C46 C47 1.2(6) . . . . ?
C49 C45 C46 C47 -179.5(4) . . . . ?
C45 C46 C47 C42 1.5(5) . . . . ?
C45 C46 C47 C50 -177.4(3) . . . . ?
O41 C42 C47 C46 178.0(3) . . . . ?
C43 C42 C47 C46 -3.1(5) . . . . ?
O41 C42 C47 C50 -3.0(5) . . . . ?
C43 C42 C47 C50 175.9(3) . . . . ?
C44 C43 C48 N61 -123.7(4) . . . . ?
C42 C43 C48 N61 58.4(5) . . . . ?
C46 C47 C50 C53 -115.8(4) . . . . ?
C42 C47 C50 C53 65.3(4) . . . . ?
C46 C47 C50 C52 121.6(4) . . . . ?
C42 C47 C50 C52 -57.3(4) . . . . ?
C46 C47 C50 C51 2.6(5) . . . . ?
C42 C47 C50 C51 -176.4(3) . . . . ?
C52 C50 C53 C54 144.8(4) . . . . ?
C47 C50 C53 C54 23.0(5) . . . . ?
C51 C50 C53 C54 -98.6(5) . . . . ?
C52 C50 C53 C58 -40.2(5) . . . . ?
C47 C50 C53 C58 -162.0(4) . . . . ?
C51 C50 C53 C58 76.4(5) . . . . ?
C58 C53 C54 C55 1.3(7) . . . . ?
C50 C53 C54 C55 176.5(4) . . . . ?
C53 C54 C55 C56 -0.9(7) . . . . ?
C54 C55 C56 C57 -0.5(7) . . . . ?
C55 C56 C57 C58 1.4(7) . . . . ?
C56 C57 C58 C53 -1.0(7) . . . . ?
C54 C53 C58 C57 -0.4(7) . . . . ?
C50 C53 C58 C57 -175.7(4) . . . . ?
C43 C48 N61 C62 49.4(4) . . . . ?
C43 C48 N61 C28 170.7(3) . . . . ?
C43 C48 N61 Y1 -73.7(3) . . . . ?
C23 C28 N61 C62 -63.1(4) . . . . ?
C23 C28 N61 C48 174.2(3) . . . . ?
C23 C28 N61 Y1 61.0(3) . . . . ?
O41 Y1 N61 C62 -85.0(2) . . . . ?
O21 Y1 N61 C62 107.7(2) . . . . ?
N1 Y1 N61 C62 7.2(4) . . . . ?
O11 Y1 N61 C62 -170.3(2) . . . . ?
O64 Y1 N61 C62 11.9(2) . . . . ?
O41 Y1 N61 C48 38.2(2) . . . . ?
O21 Y1 N61 C48 -129.1(2) . . . . ?
N1 Y1 N61 C48 130.4(3) . . . . ?
O11 Y1 N61 C48 -47.1(2) . . . . ?
O64 Y1 N61 C48 135.1(2) . . . . ?
O41 Y1 N61 C28 152.2(2) . . . . ?
O21 Y1 N61 C28 -15.0(2) . . . . ?
N1 Y1 N61 C28 -115.6(3) . . . . ?
O11 Y1 N61 C28 66.9(2) . . . . ?
O64 Y1 N61 C28 -110.9(2) . . . . ?
C48 N61 C62 C63 -105.2(3) . . . . ?
C28 N61 C62 C63 135.8(3) . . . . ?
Y1 N61 C62 C63 13.9(4) . . . . ?
N61 C62 C63 O64 -47.7(4) . . . . ?
C62 C63 O64 C65 -88.9(4) . . . . ?
C62 C63 O64 Y1 61.6(3) . . . . ?
O41 Y1 O64 C63 36.5(2) . . . . ?
O21 Y1 O64 C63 -115.3(2) . . . . ?
N1 Y1 O64 C63 139.8(2) . . . . ?
O11 Y1 O64 C63 -44.0(4) . . . . ?
N61 Y1 O64 C63 -38.1(2) . . . . ?
Si1 Y1 O64 C63 148.0(2) . . . . ?
O41 Y1 O64 C65 -178.0(3) . . . . ?
O21 Y1 O64 C65 30.2(3) . . . . ?
N1 Y1 O64 C65 -74.8(3) . . . . ?
O11 Y1 O64 C65 101.4(3) . . . . ?
N61 Y1 O64 C65 107.4(3) . . . . ?
Si1 Y1 O64 C65 -66.6(3) . . . . ?
O121 Y2 Si11 N101 113.5(3) . . . . ?
O141 Y2 Si11 N101 -81.4(3) . . . . ?
O111 Y2 Si11 N101 -164.4(3) . . . . ?
O164 Y2 Si11 N101 19.5(3) . . . . ?
Si21 Y2 Si11 N101 -90.7(3) . . . . ?
O121 Y2 Si11 C102 40.6(6) . . . . ?
O141 Y2 Si11 C102 -154.2(6) . . . . ?
N101 Y2 Si11 C102 -72.9(7) . . . . ?
O111 Y2 Si11 C102 122.8(6) . . . . ?
O164 Y2 Si11 C102 -53.4(6) . . . . ?
Si21 Y2 Si11 C102 -163.6(7) . . . . ?
O121 Y2 Si11 C103 -146.7(5) . . . . ?
O141 Y2 Si11 C103 18.4(5) . . . . ?
N101 Y2 Si11 C103 99.8(5) . . . . ?
O111 Y2 Si11 C103 -64.6(5) . . . . ?
O164 Y2 Si11 C103 119.3(5) . . . . ?
Si21 Y2 Si11 C103 9.1(5) . . . . ?
O121 Y2 Si21 N101 79.4(2) . . . . ?
O141 Y2 Si21 N101 -118.1(2) . . . . ?
O111 Y2 Si21 N101 157.0(2) . . . . ?
O164 Y2 Si21 N101 -27.3(2) . . . . ?
N161 Y2 Si21 N101 -145.4(3) . . . . ?
Si11 Y2 Si21 N101 53.0(3) . . . . ?
O121 Y2 Si21 C202 148.2(7) . . . . ?
O141 Y2 Si21 C202 -49.4(7) . . . . ?
N101 Y2 Si21 C202 68.8(7) . . . . ?
O111 Y2 Si21 C202 -134.2(7) . . . . ?
O164 Y2 Si21 C202 41.5(7) . . . . ?
N161 Y2 Si21 C202 -76.7(7) . . . . ?
Si11 Y2 Si21 C202 121.8(7) . . . . ?
O121 Y2 Si21 C203 -22.3(5) . . . . ?
O141 Y2 Si21 C203 140.1(5) . . . . ?
N101 Y2 Si21 C203 -101.8(5) . . . . ?
O111 Y2 Si21 C203 55.2(5) . . . . ?
O164 Y2 Si21 C203 -129.0(5) . . . . ?
N161 Y2 Si21 C203 112.8(6) . . . . ?
Si11 Y2 Si21 C203 -48.8(5) . . . . ?
C102 Si11 N101 Si22 -9.0(5) . . . . ?
C103 Si11 N101 Si22 118.8(5) . . . . ?
Y2 Si11 N101 Si22 -142.7(3) . . . . ?
C102 Si11 N101 Si21 -141.7(5) . . . . ?
C103 Si11 N101 Si21 -14.0(5) . . . . ?
Y2 Si11 N101 Si21 84.6(3) . . . . ?
C102 Si11 N101 Si12 -46.9(6) . . . . ?
C103 Si11 N101 Si12 80.8(5) . . . . ?
Y2 Si11 N101 Si12 179.4(5) . . . . ?
C102 Si11 N101 Y2 133.7(5) . . . . ?
C103 Si11 N101 Y2 -98.6(5) . . . . ?
C204 Si22 N101 Si11 -105.3(5) . . . . ?
C205 Si22 N101 Si11 19.2(5) . . . . ?
C204 Si22 N101 Si21 -73.1(5) . . . . ?
C205 Si22 N101 Si21 51.4(5) . . . . ?
C204 Si22 N101 Si12 27.2(5) . . . . ?
C205 Si22 N101 Si12 151.8(5) . . . . ?
C204 Si22 N101 Y2 119.3(5) . . . . ?
C205 Si22 N101 Y2 -116.2(5) . . . . ?
C202 Si21 N101 Si11 111.9(5) . . . . ?
C203 Si21 N101 Si11 -12.8(5) . . . . ?
Y2 Si21 N101 Si11 -111.8(3) . . . . ?
C202 Si21 N101 Si22 53.7(6) . . . . ?
C203 Si21 N101 Si22 -71.1(5) . . . . ?
Y2 Si21 N101 Si22 -170.1(4) . . . . ?
C202 Si21 N101 Si12 2.6(6) . . . . ?
C203 Si21 N101 Si12 -122.2(5) . . . . ?
Y2 Si21 N101 Si12 138.8(3) . . . . ?
C202 Si21 N101 Y2 -136.3(5) . . . . ?
C203 Si21 N101 Y2 99.0(5) . . . . ?
C105 Si12 N101 Si11 76.7(6) . . . . ?
C104 Si12 N101 Si11 -44.2(6) . . . . ?
C105 Si12 N101 Si22 15.2(5) . . . . ?
C104 Si12 N101 Si22 -105.6(5) . . . . ?
C105 Si12 N101 Si21 121.6(5) . . . . ?
C104 Si12 N101 Si21 0.8(5) . . . . ?
C105 Si12 N101 Y2 -104.0(5) . . . . ?
C104 Si12 N101 Y2 135.2(5) . . . . ?
O121 Y2 N101 Si11 -70.8(3) . . . . ?
O141 Y2 N101 Si11 105.4(3) . . . . ?
O111 Y2 N101 Si11 16.5(3) . . . . ?
O164 Y2 N101 Si11 -162.5(3) . . . . ?
N161 Y2 N101 Si11 -166.7(3) . . . . ?
Si21 Y2 N101 Si11 40.7(2) . . . . ?
O121 Y2 N101 Si22 57.5(3) . . . . ?
O141 Y2 N101 Si22 -126.4(3) . . . . ?
O111 Y2 N101 Si22 144.7(3) . . . . ?
O164 Y2 N101 Si22 -34.3(3) . . . . ?
N161 Y2 N101 Si22 -38.5(5) . . . . ?
Si11 Y2 N101 Si22 128.2(5) . . . . ?
Si21 Y2 N101 Si22 168.9(4) . . . . ?
O121 Y2 N101 Si21 -111.44(19) . . . . ?
O141 Y2 N101 Si21 64.7(2) . . . . ?
O111 Y2 N101 Si21 -24.1(2) . . . . ?
O164 Y2 N101 Si21 156.82(19) . . . . ?
N161 Y2 N101 Si21 152.6(3) . . . . ?
Si11 Y2 N101 Si21 -40.7(2) . . . . ?
O121 Y2 N101 Si12 109.9(2) . . . . ?
O141 Y2 N101 Si12 -74.0(2) . . . . ?
O111 Y2 N101 Si12 -162.85(19) . . . . ?
O164 Y2 N101 Si12 18.1(2) . . . . ?
N161 Y2 N101 Si12 13.9(5) . . . . ?
Si11 Y2 N101 Si12 -179.4(4) . . . . ?
Si21 Y2 N101 Si12 -138.7(3) . . . . ?
O121 Y2 O111 C115 -168.4(4) . . . . ?
O141 Y2 O111 C115 -13.4(4) . . . . ?
N101 Y2 O111 C115 88.4(4) . . . . ?
O164 Y2 O111 C115 -94.2(4) . . . . ?
N161 Y2 O111 C115 -90.5(4) . . . . ?
Si11 Y2 O111 C115 95.3(4) . . . . ?
Si21 Y2 O111 C115 75.9(4) . . . . ?
O121 Y2 O111 C112 23.0(3) . . . . ?
O141 Y2 O111 C112 178.0(3) . . . . ?
N101 Y2 O111 C112 -80.2(3) . . . . ?
O164 Y2 O111 C112 97.2(4) . . . . ?
N161 Y2 O111 C112 101.0(3) . . . . ?
Si11 Y2 O111 C112 -73.3(3) . . . . ?
Si21 Y2 O111 C112 -92.7(3) . . . . ?
C115 O111 C112 C113 -36.1(5) . . . . ?
Y2 O111 C112 C113 134.5(4) . . . . ?
O111 C112 C113 C114 20.9(6) . . . . ?
C112 C113 C114 C115 0.8(7) . . . . ?
C112 O111 C115 C114 36.6(5) . . . . ?
Y2 O111 C115 C114 -133.8(4) . . . . ?
C113 C114 C115 O111 -22.5(6) . . . . ?
O141 Y2 O121 C122 59.5(4) . . . . ?
N101 Y2 O121 C122 -128.4(4) . . . . ?
O111 Y2 O121 C122 123.3(4) . . . . ?
O164 Y2 O121 C122 -35.9(4) . . . . ?
N161 Y2 O121 C122 31.1(3) . . . . ?
Si11 Y2 O121 C122 -151.7(3) . . . . ?
Si21 Y2 O121 C122 -160.5(3) . . . . ?
Y2 O121 C122 C123 -40.5(5) . . . . ?
Y2 O121 C122 C127 139.3(3) . . . . ?
O121 C122 C123 C124 173.6(3) . . . . ?
C127 C122 C123 C124 -6.2(5) . . . . ?
O121 C122 C123 C128 -11.6(5) . . . . ?
C127 C122 C123 C128 168.5(3) . . . . ?
C122 C123 C124 C125 1.2(6) . . . . ?
C128 C123 C124 C125 -173.4(3) . . . . ?
C123 C124 C125 C126 3.4(6) . . . . ?
C123 C124 C125 C129 -178.0(4) . . . . ?
C124 C125 C126 C127 -3.1(6) . . . . ?
C129 C125 C126 C127 178.3(4) . . . . ?
C125 C126 C127 C122 -1.8(6) . . . . ?
C125 C126 C127 C130 176.4(4) . . . . ?
O121 C122 C127 C126 -173.4(4) . . . . ?
C123 C122 C127 C126 6.4(5) . . . . ?
O121 C122 C127 C130 8.4(5) . . . . ?
C123 C122 C127 C130 -171.8(3) . . . . ?
C124 C123 C128 N161 -118.8(4) . . . . ?
C122 C123 C128 N161 66.5(5) . . . . ?
C126 C127 C130 C131 112.9(4) . . . . ?
C122 C127 C130 C131 -68.9(5) . . . . ?
C126 C127 C130 C133 -123.5(4) . . . . ?
C122 C127 C130 C133 54.7(5) . . . . ?
C126 C127 C130 C132 -5.5(6) . . . . ?
C122 C127 C130 C132 172.7(4) . . . . ?
C131 C130 C133 C134 168.8(4) . . . . ?
C132 C130 C133 C134 -74.1(5) . . . . ?
C127 C130 C133 C134 47.2(5) . . . . ?
C131 C130 C133 C138 -13.9(6) . . . . ?
C132 C130 C133 C138 103.2(5) . . . . ?
C127 C130 C133 C138 -135.5(4) . . . . ?
C138 C133 C134 C135 0.1(7) . . . . ?
C130 C133 C134 C135 177.6(4) . . . . ?
C133 C134 C135 C136 -0.4(7) . . . . ?
C134 C135 C136 C137 0.3(7) . . . . ?
C135 C136 C137 C138 0.0(7) . . . . ?
C134 C133 C138 C137 0.3(7) . . . . ?
C130 C133 C138 C137 -177.1(4) . . . . ?
C136 C137 C138 C133 -0.4(7) . . . . ?
O121 Y2 O141 C142 -36.0(5) . . . . ?
N101 Y2 O141 C142 151.9(4) . . . . ?
O111 Y2 O141 C142 -99.2(4) . . . . ?
O164 Y2 O141 C142 59.4(4) . . . . ?
N161 Y2 O141 C142 -7.4(4) . . . . ?
Si11 Y2 O141 C142 177.0(4) . . . . ?
Si21 Y2 O141 C142 -179.9(4) . . . . ?
Y2 O141 C142 C143 22.4(6) . . . . ?
Y2 O141 C142 C147 -157.6(3) . . . . ?
O141 C142 C143 C144 -178.8(3) . . . . ?
C147 C142 C143 C144 1.1(5) . . . . ?
O141 C142 C143 C148 7.9(5) . . . . ?
C147 C142 C143 C148 -172.1(3) . . . . ?
C142 C143 C144 C145 -2.6(6) . . . . ?
C148 C143 C144 C145 170.9(3) . . . . ?
C143 C144 C145 C146 1.6(6) . . . . ?
C143 C144 C145 C149 -178.9(4) . . . . ?
C144 C145 C146 C147 0.8(6) . . . . ?
C149 C145 C146 C147 -178.7(4) . . . . ?
C145 C146 C147 C142 -2.1(6) . . . . ?
C145 C146 C147 C150 178.3(4) . . . . ?
O141 C142 C147 C146 -178.9(3) . . . . ?
C143 C142 C147 C146 1.1(5) . . . . ?
O141 C142 C147 C150 0.6(5) . . . . ?
C143 C142 C147 C150 -179.3(3) . . . . ?
C144 C143 C148 N161 126.9(4) . . . . ?
C142 C143 C148 N161 -59.6(5) . . . . ?
C146 C147 C150 C153 113.6(4) . . . . ?
C142 C147 C150 C153 -65.9(5) . . . . ?
C146 C147 C150 C151 -123.6(4) . . . . ?
C142 C147 C150 C151 56.9(5) . . . . ?
C146 C147 C150 C152 -5.2(5) . . . . ?
C142 C147 C150 C152 175.2(4) . . . . ?
C147 C150 C153 C158 -22.0(6) . . . . ?
C151 C150 C153 C158 -144.0(5) . . . . ?
C152 C150 C153 C158 100.3(5) . . . . ?
C147 C150 C153 C154 168.2(4) . . . . ?
C151 C150 C153 C154 46.2(6) . . . . ?
C152 C150 C153 C154 -69.6(6) . . . . ?
C158 C153 C154 C155 3.5(8) . . . . ?
C150 C153 C154 C155 174.0(5) . . . . ?
C153 C154 C155 C156 3.3(8) . . . . ?
C154 C155 C156 C157 -8.2(8) . . . . ?
C155 C156 C157 C158 6.2(8) . . . . ?
C154 C153 C158 C157 -5.7(8) . . . . ?
C150 C153 C158 C157 -175.9(5) . . . . ?
C156 C157 C158 C153 0.9(8) . . . . ?
C143 C148 N161 C162 -54.2(4) . . . . ?
C143 C148 N161 C128 -174.9(3) . . . . ?
C143 C148 N161 Y2 68.6(3) . . . . ?
C123 C128 N161 C162 61.4(4) . . . . ?
C123 C128 N161 C148 -177.5(3) . . . . ?
C123 C128 N161 Y2 -62.4(4) . . . . ?
O121 Y2 N161 C162 -103.9(2) . . . . ?
O141 Y2 N161 C162 89.3(2) . . . . ?
N101 Y2 N161 C162 -3.2(4) . . . . ?
O111 Y2 N161 C162 173.8(2) . . . . ?
O164 Y2 N161 C162 -7.7(2) . . . . ?
Si21 Y2 N161 C162 117.4(3) . . . . ?
O121 Y2 N161 C148 133.3(2) . . . . ?
O141 Y2 N161 C148 -33.5(2) . . . . ?
N101 Y2 N161 C148 -126.0(3) . . . . ?
O111 Y2 N161 C148 50.9(2) . . . . ?
O164 Y2 N161 C148 -130.5(2) . . . . ?
Si21 Y2 N161 C148 -5.4(4) . . . . ?
O121 Y2 N161 C128 19.6(2) . . . . ?
O141 Y2 N161 C128 -147.2(2) . . . . ?
N101 Y2 N161 C128 120.3(3) . . . . ?
O111 Y2 N161 C128 -62.7(2) . . . . ?
O164 Y2 N161 C128 115.8(2) . . . . ?
Si21 Y2 N161 C128 -119.1(3) . . . . ?
C148 N161 C162 C163 149.8(4) . . . . ?
C128 N161 C162 C163 -93.0(5) . . . . ?
Y2 N161 C162 C163 29.5(5) . . . . ?
N161 C162 C163 O164 -47.1(7) . . . . ?
C162 C163 O164 C165 -100.1(6) . . . . ?
C162 C163 O164 Y2 43.4(7) . . . . ?
O121 Y2 O164 C163 56.4(5) . . . . ?
O141 Y2 O164 C163 -95.7(5) . . . . ?
N101 Y2 O164 C163 161.3(5) . . . . ?
O111 Y2 O164 C163 -16.2(6) . . . . ?
N161 Y2 O164 C163 -20.3(5) . . . . ?
Si11 Y2 O164 C163 153.3(5) . . . . ?
Si21 Y2 O164 C163 175.1(5) . . . . ?
O121 Y2 O164 C165 -160.6(5) . . . . ?
O141 Y2 O164 C165 47.3(5) . . . . ?
N101 Y2 O164 C165 -55.7(5) . . . . ?
O111 Y2 O164 C165 126.8(5) . . . . ?
N161 Y2 O164 C165 122.8(5) . . . . ?
Si11 Y2 O164 C165 -63.7(5) . . . . ?
Si21 Y2 O164 C165 -41.8(5) . . . . ?


_database_code_depnum_ccdc_archive 'CCDC 1002394'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_job

_audit_creation_date             2011-09-30T08:52:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H48 N2 O2'
_chemical_formula_sum            'C38 H48 N2 O2'
_chemical_formula_weight         564.78
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5098(9)
_cell_length_b                   11.7992(11)
_cell_length_c                   14.6808(15)
_cell_angle_alpha                77.799(4)
_cell_angle_beta                 86.607(4)
_cell_angle_gamma                81.796(4)
_cell_volume                     1592.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    275(2)
_cell_measurement_reflns_used    9993
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      27.5
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             612
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_T_max  0.989


#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      275(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.033
_diffrn_reflns_number            24371
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.43
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_reflns_number_total             7174
_reflns_number_gt                6100
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
;
           WinGX publication routines (Farrugia, 1999),
           CRYSCAL (T. Roisnel, local program)
;

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0477P)²+0.5565P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7174
_refine_ls_number_parameters     389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1132
_refine_ls_wR_factor_gt          0.1064
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.038


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.09852(12) 0.16421(10) 0.82062(8) 0.0220(2) Uani 1 1 d . . .
H1A H -0.0405 0.0978 0.8021 0.026 Uiso 1 1 calc R . .
H1B H -0.1973 0.1523 0.8199 0.026 Uiso 1 1 calc R . .
C2 C -0.06293(12) 0.16823(9) 0.91857(8) 0.0213(2) Uani 1 1 d . . .
C3 C 0.07034(12) 0.19371(10) 0.93723(8) 0.0217(2) Uani 1 1 d . . .
C4 C 0.11011(13) 0.18862(10) 1.02892(8) 0.0232(2) Uani 1 1 d . . .
C5 C 0.00985(14) 0.15806(10) 1.10032(8) 0.0264(3) Uani 1 1 d . . .
H5 H 0.034 0.1536 1.1616 0.032 Uiso 1 1 calc R . .
C6 C -0.12441(13) 0.13405(10) 1.08379(8) 0.0264(3) Uani 1 1 d . . .
C7 C -0.15888(13) 0.14034(10) 0.99209(8) 0.0241(2) Uani 1 1 d . . .
H7 H -0.2485 0.1255 0.9797 0.029 Uiso 1 1 calc R . .
O8 O 0.16615(9) 0.22250(8) 0.86520(6) 0.02648(19) Uani 1 1 d . . .
H8 H 0.1245 0.2417 0.8158 0.04 Uiso 1 1 calc R . .
C9 C -0.22965(16) 0.09951(13) 1.16240(9) 0.0369(3) Uani 1 1 d . . .
H9A H -0.3235 0.1114 1.1383 0.055 Uiso 1 1 calc R . .
H9B H -0.2273 0.1466 1.208 0.055 Uiso 1 1 calc R . .
H9C H -0.2051 0.0185 1.1909 0.055 Uiso 1 1 calc R . .
C10 C 0.26021(13) 0.21169(11) 1.04762(9) 0.0269(3) Uani 1 1 d . . .
C11 C 0.36902(14) 0.11396(12) 1.01991(11) 0.0355(3) Uani 1 1 d . . .
H11A H 0.3624 0.1154 0.9547 0.053 Uiso 1 1 calc R . .
H11B H 0.3493 0.0395 1.0555 0.053 Uiso 1 1 calc R . .
H11C H 0.4631 0.1262 1.0323 0.053 Uiso 1 1 calc R . .
C12 C 0.28036(16) 0.20644(13) 1.15210(10) 0.0371(3) Uani 1 1 d . . .
H12A H 0.3738 0.2236 1.1607 0.056 Uiso 1 1 calc R . .
H12B H 0.2693 0.1295 1.187 0.056 Uiso 1 1 calc R . .
H12C H 0.2105 0.2629 1.1736 0.056 Uiso 1 1 calc R . .
C13 C 0.28729(13) 0.33413(11) 0.99553(9) 0.0262(3) Uani 1 1 d . . .
C14 C 0.40699(15) 0.35505(13) 0.93881(10) 0.0355(3) Uani 1 1 d . . .
H14 H 0.4721 0.2922 0.9281 0.043 Uiso 1 1 calc R . .
C15 C 0.43091(16) 0.46799(14) 0.89803(11) 0.0422(3) Uani 1 1 d . . .
H15 H 0.5119 0.4801 0.8605 0.051 Uiso 1 1 calc R . .
C16 C 0.33567(16) 0.56262(13) 0.91260(11) 0.0397(3) Uani 1 1 d . . .
H16 H 0.3522 0.6383 0.8852 0.048 Uiso 1 1 calc R . .
C17 C 0.21540(15) 0.54384(12) 0.96836(10) 0.0351(3) Uani 1 1 d . . .
H17 H 0.1504 0.6071 0.9784 0.042 Uiso 1 1 calc R . .
C18 C 0.19166(14) 0.43093(11) 1.00931(9) 0.0296(3) Uani 1 1 d . . .
H18 H 0.1105 0.4193 1.0467 0.036 Uiso 1 1 calc R . .
C21 C -0.08439(12) 0.25242(10) 0.65616(8) 0.0207(2) Uani 1 1 d . . .
H21A H -0.0911 0.3269 0.6123 0.025 Uiso 1 1 calc R . .
H21B H -0.169 0.217 0.6515 0.025 Uiso 1 1 calc R . .
C22 C 0.04521(12) 0.17374(10) 0.63242(7) 0.0200(2) Uani 1 1 d . . .
C23 C 0.03432(13) 0.06133(10) 0.62090(8) 0.0226(2) Uani 1 1 d . . .
H23 H -0.0551 0.0372 0.6239 0.027 Uiso 1 1 calc R . .
C24 C 0.15309(13) -0.01558(10) 0.60516(8) 0.0235(2) Uani 1 1 d . . .
C25 C 0.28577(12) 0.02169(10) 0.60535(8) 0.0225(2) Uani 1 1 d . . .
H25 H 0.3665 -0.0302 0.5972 0.027 Uiso 1 1 calc R . .
C26 C 0.30344(12) 0.13289(10) 0.61717(8) 0.0204(2) Uani 1 1 d . . .
C27 C 0.17929(12) 0.21118(10) 0.62679(8) 0.0198(2) Uani 1 1 d . . .
C28 C 0.14091(15) -0.13817(11) 0.59525(10) 0.0313(3) Uani 1 1 d . . .
H28A H 0.1515 -0.1902 0.655 0.047 Uiso 1 1 calc R . .
H28B H 0.214 -0.1623 0.5527 0.047 Uiso 1 1 calc R . .
H28C H 0.0494 -0.1402 0.5717 0.047 Uiso 1 1 calc R . .
O29 O 0.19448(9) 0.32346(7) 0.63084(6) 0.02457(19) Uani 1 1 d . . .
H29 H 0.1172 0.3582 0.6435 0.037 Uiso 1 1 calc R . .
C30 C 0.45227(12) 0.16784(10) 0.62127(8) 0.0227(2) Uani 1 1 d . . .
C31 C 0.56835(13) 0.06105(11) 0.62649(9) 0.0292(3) Uani 1 1 d . . .
H31A H 0.5506 0.0025 0.6806 0.044 Uiso 1 1 calc R . .
H31B H 0.6598 0.0849 0.6306 0.044 Uiso 1 1 calc R . .
H31C H 0.5669 0.0293 0.5715 0.044 Uiso 1 1 calc R . .
C32 C 0.46288(14) 0.21415(13) 0.71126(9) 0.0325(3) Uani 1 1 d . . .
H32A H 0.4061 0.2892 0.706 0.049 Uiso 1 1 calc R . .
H32B H 0.5602 0.2216 0.7199 0.049 Uiso 1 1 calc R . .
H32C H 0.4289 0.1604 0.7637 0.049 Uiso 1 1 calc R . .
C33 C 0.48614(12) 0.25525(10) 0.53189(9) 0.0240(2) Uani 1 1 d . . .
C34 C 0.44118(13) 0.24357(11) 0.44593(9) 0.0291(3) Uani 1 1 d . . .
H34 H 0.3827 0.1874 0.444 0.035 Uiso 1 1 calc R . .
C35 C 0.48207(15) 0.31431(13) 0.36304(10) 0.0376(3) Uani 1 1 d . . .
H35 H 0.4517 0.3044 0.3065 0.045 Uiso 1 1 calc R . .
C36 C 0.56754(15) 0.39909(13) 0.36453(11) 0.0419(4) Uani 1 1 d . . .
H36 H 0.5946 0.4468 0.3093 0.05 Uiso 1 1 calc R . .
C37 C 0.61231(15) 0.41222(12) 0.44872(12) 0.0396(3) Uani 1 1 d . . .
H37 H 0.6698 0.4693 0.4502 0.048 Uiso 1 1 calc R . .
C38 C 0.57248(13) 0.34088(11) 0.53183(10) 0.0309(3) Uani 1 1 d . . .
H38 H 0.6041 0.3507 0.588 0.037 Uiso 1 1 calc R . .
N41 N -0.07555(10) 0.27143(8) 0.75216(6) 0.0195(2) Uani 1 1 d . . .
C42 C -0.17580(12) 0.37092(10) 0.77164(8) 0.0240(2) Uani 1 1 d . . .
H42A H -0.1595 0.3823 0.8335 0.029 Uiso 1 1 calc R . .
H42B H -0.2719 0.3524 0.7715 0.029 Uiso 1 1 calc R . .
C43 C -0.16290(12) 0.48414(10) 0.70174(9) 0.0256(3) Uani 1 1 d . . .
H43A H -0.2127 0.4837 0.6461 0.031 Uiso 1 1 calc R . .
H43B H -0.2091 0.5492 0.7281 0.031 Uiso 1 1 calc R . .
N44 N -0.01530(11) 0.50270(8) 0.67543(7) 0.0245(2) Uani 1 1 d . . .
C45 C -0.01668(16) 0.60260(12) 0.59666(10) 0.0361(3) Uani 1 1 d . . .
H45A H -0.0629 0.5865 0.5453 0.054 Uiso 1 1 calc R . .
H45B H 0.0792 0.6157 0.5782 0.054 Uiso 1 1 calc R . .
H45C H -0.0672 0.6711 0.6149 0.054 Uiso 1 1 calc R . .
C46 C 0.05816(14) 0.52488(12) 0.75363(10) 0.0326(3) Uani 1 1 d . . .
H46A H 0.0097 0.5935 0.7728 0.049 Uiso 1 1 calc R . .
H46B H 0.1542 0.5367 0.7345 0.049 Uiso 1 1 calc R . .
H46C H 0.0587 0.4589 0.8048 0.049 Uiso 1 1 calc R . .





#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N41 1.4744(14) . ?
C1 C2 1.5085(16) . ?
C1 H1A 0.97 . ?
C1 H1B 0.97 . ?
C2 C7 1.3874(16) . ?
C2 C3 1.3986(17) . ?
C3 O8 1.3734(14) . ?
C3 C4 1.4065(16) . ?
C4 C5 1.3993(17) . ?
C4 C10 1.5414(17) . ?
C5 C6 1.3923(19) . ?
C5 H5 0.93 . ?
C6 C7 1.3886(17) . ?
C6 C9 1.5101(17) . ?
C7 H7 0.93 . ?
O8 H8 0.82 . ?
C9 H9A 0.96 . ?
C9 H9B 0.96 . ?
C9 H9C 0.96 . ?
C10 C13 1.5343(18) . ?
C10 C11 1.5407(17) . ?
C10 C12 1.5442(18) . ?
C11 H11A 0.96 . ?
C11 H11B 0.96 . ?
C11 H11C 0.96 . ?
C12 H12A 0.96 . ?
C12 H12B 0.96 . ?
C12 H12C 0.96 . ?
C13 C14 1.3897(19) . ?
C13 C18 1.3972(17) . ?
C14 C15 1.385(2) . ?
C14 H14 0.93 . ?
C15 C16 1.379(2) . ?
C15 H15 0.93 . ?
C16 C17 1.383(2) . ?
C16 H16 0.93 . ?
C17 C18 1.3850(19) . ?
C17 H17 0.93 . ?
C18 H18 0.93 . ?
C21 N41 1.4822(14) . ?
C21 C22 1.5039(15) . ?
C21 H21A 0.97 . ?
C21 H21B 0.97 . ?
C22 C23 1.3909(16) . ?
C22 C27 1.4002(16) . ?
C23 C24 1.3849(17) . ?
C23 H23 0.93 . ?
C24 C25 1.3946(17) . ?
C24 C28 1.5052(16) . ?
C25 C26 1.3938(16) . ?
C25 H25 0.93 . ?
C26 C27 1.4112(16) . ?
C26 C30 1.5375(16) . ?
C27 O29 1.3669(13) . ?
C28 H28A 0.96 . ?
C28 H28B 0.96 . ?
C28 H28C 0.96 . ?
O29 H29 0.82 . ?
C30 C33 1.5369(16) . ?
C30 C31 1.5442(16) . ?
C30 C32 1.5463(17) . ?
C31 H31A 0.96 . ?
C31 H31B 0.96 . ?
C31 H31C 0.96 . ?
C32 H32A 0.96 . ?
C32 H32B 0.96 . ?
C32 H32C 0.96 . ?
C33 C38 1.3897(18) . ?
C33 C34 1.3959(18) . ?
C34 C35 1.3913(18) . ?
C34 H34 0.93 . ?
C35 C36 1.380(2) . ?
C35 H35 0.93 . ?
C36 C37 1.377(2) . ?
C36 H36 0.93 . ?
C37 C38 1.394(2) . ?
C37 H37 0.93 . ?
C38 H38 0.93 . ?
N41 C42 1.4693(14) . ?
C42 C43 1.5183(17) . ?
C42 H42A 0.97 . ?
C42 H42B 0.97 . ?
C43 N44 1.4680(16) . ?
C43 H43A 0.97 . ?
C43 H43B 0.97 . ?
N44 C45 1.4656(16) . ?
N44 C46 1.4659(17) . ?
C45 H45A 0.96 . ?
C45 H45B 0.96 . ?
C45 H45C 0.96 . ?
C46 H46A 0.96 . ?
C46 H46B 0.96 . ?
C46 H46C 0.96 . ?


loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N41 C1 C2 113.19(9) . . ?
N41 C1 H1A 108.9 . . ?
C2 C1 H1A 108.9 . . ?
N41 C1 H1B 108.9 . . ?
C2 C1 H1B 108.9 . . ?
H1A C1 H1B 107.8 . . ?
C7 C2 C3 119.07(11) . . ?
C7 C2 C1 120.44(10) . . ?
C3 C2 C1 120.40(10) . . ?
O8 C3 C2 119.84(10) . . ?
O8 C3 C4 118.77(10) . . ?
C2 C3 C4 121.38(11) . . ?
C5 C4 C3 116.96(11) . . ?
C5 C4 C10 122.83(11) . . ?
C3 C4 C10 120.17(11) . . ?
C6 C5 C4 122.95(11) . . ?
C6 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C7 C6 C5 117.98(11) . . ?
C7 C6 C9 120.24(12) . . ?
C5 C6 C9 121.77(11) . . ?
C2 C7 C6 121.63(11) . . ?
C2 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C3 O8 H8 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C13 C10 C11 112.59(11) . . ?
C13 C10 C4 110.66(9) . . ?
C11 C10 C4 108.38(10) . . ?
C13 C10 C12 106.76(10) . . ?
C11 C10 C12 106.46(10) . . ?
C4 C10 C12 111.96(11) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 117.62(12) . . ?
C14 C13 C10 123.35(11) . . ?
C18 C13 C10 118.93(11) . . ?
C15 C14 C13 121.07(13) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C16 C15 C14 120.57(14) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 119.35(13) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C18 120.08(13) . . ?
C16 C17 H17 120 . . ?
C18 C17 H17 120 . . ?
C17 C18 C13 121.31(13) . . ?
C17 C18 H18 119.3 . . ?
C13 C18 H18 119.3 . . ?
N41 C21 C22 109.92(9) . . ?
N41 C21 H21A 109.7 . . ?
C22 C21 H21A 109.7 . . ?
N41 C21 H21B 109.7 . . ?
C22 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C23 C22 C27 119.42(10) . . ?
C23 C22 C21 120.56(10) . . ?
C27 C22 C21 119.92(10) . . ?
C24 C23 C22 121.72(11) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C25 117.56(10) . . ?
C23 C24 C28 121.46(11) . . ?
C25 C24 C28 120.83(11) . . ?
C26 C25 C24 123.27(11) . . ?
C26 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?
C25 C26 C27 117.28(10) . . ?
C25 C26 C30 121.23(10) . . ?
C27 C26 C30 121.47(10) . . ?
O29 C27 C22 121.53(10) . . ?
O29 C27 C26 118.00(10) . . ?
C22 C27 C26 120.46(10) . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 O29 H29 109.5 . . ?
C33 C30 C26 110.29(9) . . ?
C33 C30 C31 106.10(9) . . ?
C26 C30 C31 111.21(10) . . ?
C33 C30 C32 113.40(10) . . ?
C26 C30 C32 109.59(9) . . ?
C31 C30 C32 106.15(10) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 C34 117.57(12) . . ?
C38 C33 C30 121.96(11) . . ?
C34 C33 C30 120.20(11) . . ?
C35 C34 C33 121.34(13) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C36 C35 C34 120.18(14) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 C35 119.26(13) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C36 C37 C38 120.71(13) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C33 C38 C37 120.93(14) . . ?
C33 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C42 N41 C1 110.02(9) . . ?
C42 N41 C21 113.11(9) . . ?
C1 N41 C21 110.06(9) . . ?
N41 C42 C43 113.31(9) . . ?
N41 C42 H42A 108.9 . . ?
C43 C42 H42A 108.9 . . ?
N41 C42 H42B 108.9 . . ?
C43 C42 H42B 108.9 . . ?
H42A C42 H42B 107.7 . . ?
N44 C43 C42 113.48(10) . . ?
N44 C43 H43A 108.9 . . ?
C42 C43 H43A 108.9 . . ?
N44 C43 H43B 108.9 . . ?
C42 C43 H43B 108.9 . . ?
H43A C43 H43B 107.7 . . ?
C45 N44 C46 110.09(10) . . ?
C45 N44 C43 108.33(10) . . ?
C46 N44 C43 111.24(10) . . ?
N44 C45 H45A 109.5 . . ?
N44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N44 C46 H46A 109.5 . . ?
N44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?


loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N41 C1 C2 C7 129.93(11) . . . . ?
N41 C1 C2 C3 -53.67(14) . . . . ?
C7 C2 C3 O8 -179.43(10) . . . . ?
C1 C2 C3 O8 4.13(16) . . . . ?
C7 C2 C3 C4 1.68(17) . . . . ?
C1 C2 C3 C4 -174.76(10) . . . . ?
O8 C3 C4 C5 -179.50(10) . . . . ?
C2 C3 C4 C5 -0.60(16) . . . . ?
O8 C3 C4 C10 -1.69(16) . . . . ?
C2 C3 C4 C10 177.21(10) . . . . ?
C3 C4 C5 C6 -0.45(17) . . . . ?
C10 C4 C5 C6 -178.19(11) . . . . ?
C4 C5 C6 C7 0.38(18) . . . . ?
C4 C5 C6 C9 179.07(11) . . . . ?
C3 C2 C7 C6 -1.77(17) . . . . ?
C1 C2 C7 C6 174.67(10) . . . . ?
C5 C6 C7 C2 0.76(17) . . . . ?
C9 C6 C7 C2 -177.95(11) . . . . ?
C5 C4 C10 C13 -123.43(12) . . . . ?
C3 C4 C10 C13 58.90(14) . . . . ?
C5 C4 C10 C11 112.66(13) . . . . ?
C3 C4 C10 C11 -65.02(14) . . . . ?
C5 C4 C10 C12 -4.46(16) . . . . ?
C3 C4 C10 C12 177.86(10) . . . . ?
C11 C10 C13 C14 -7.69(17) . . . . ?
C4 C10 C13 C14 -129.15(13) . . . . ?
C12 C10 C13 C14 108.79(14) . . . . ?
C11 C10 C13 C18 176.06(11) . . . . ?
C4 C10 C13 C18 54.60(14) . . . . ?
C12 C10 C13 C18 -67.47(14) . . . . ?
C18 C13 C14 C15 0.5(2) . . . . ?
C10 C13 C14 C15 -175.84(13) . . . . ?
C13 C14 C15 C16 -0.3(2) . . . . ?
C14 C15 C16 C17 -0.1(2) . . . . ?
C15 C16 C17 C18 0.3(2) . . . . ?
C16 C17 C18 C13 -0.1(2) . . . . ?
C14 C13 C18 C17 -0.31(19) . . . . ?
C10 C13 C18 C17 176.16(12) . . . . ?
N41 C21 C22 C23 111.78(11) . . . . ?
N41 C21 C22 C27 -64.72(13) . . . . ?
C27 C22 C23 C24 0.87(17) . . . . ?
C21 C22 C23 C24 -175.65(10) . . . . ?
C22 C23 C24 C25 2.83(17) . . . . ?
C22 C23 C24 C28 178.38(11) . . . . ?
C23 C24 C25 C26 -2.38(17) . . . . ?
C28 C24 C25 C26 -177.96(11) . . . . ?
C24 C25 C26 C27 -1.74(17) . . . . ?
C24 C25 C26 C30 177.21(11) . . . . ?
C23 C22 C27 O29 175.16(10) . . . . ?
C21 C22 C27 O29 -8.30(16) . . . . ?
C23 C22 C27 C26 -5.18(16) . . . . ?
C21 C22 C27 C26 171.36(10) . . . . ?
C25 C26 C27 O29 -174.80(10) . . . . ?
C30 C26 C27 O29 6.25(16) . . . . ?
C25 C26 C27 C22 5.52(16) . . . . ?
C30 C26 C27 C22 -173.42(10) . . . . ?
C25 C26 C30 C33 108.45(12) . . . . ?
C27 C26 C30 C33 -72.64(13) . . . . ?
C25 C26 C30 C31 -8.97(15) . . . . ?
C27 C26 C30 C31 169.93(10) . . . . ?
C25 C26 C30 C32 -126.02(12) . . . . ?
C27 C26 C30 C32 52.88(14) . . . . ?
C26 C30 C33 C38 148.80(11) . . . . ?
C31 C30 C33 C38 -90.66(13) . . . . ?
C32 C30 C33 C38 25.47(15) . . . . ?
C26 C30 C33 C34 -37.29(14) . . . . ?
C31 C30 C33 C34 83.25(13) . . . . ?
C32 C30 C33 C34 -160.62(11) . . . . ?
C38 C33 C34 C35 0.51(18) . . . . ?
C30 C33 C34 C35 -173.67(11) . . . . ?
C33 C34 C35 C36 -0.7(2) . . . . ?
C34 C35 C36 C37 0.4(2) . . . . ?
C35 C36 C37 C38 0.1(2) . . . . ?
C34 C33 C38 C37 0.01(17) . . . . ?
C30 C33 C38 C37 174.07(11) . . . . ?
C36 C37 C38 C33 -0.33(19) . . . . ?
C2 C1 N41 C42 -66.04(12) . . . . ?
C2 C1 N41 C21 168.66(9) . . . . ?
C22 C21 N41 C42 164.16(9) . . . . ?
C22 C21 N41 C1 -72.33(11) . . . . ?
C1 N41 C42 C43 -177.75(9) . . . . ?
C21 N41 C42 C43 -54.21(13) . . . . ?
N41 C42 C43 N44 -41.38(14) . . . . ?
C42 C43 N44 C45 170.23(10) . . . . ?
C42 C43 N44 C46 -68.64(13) . . . . ?


loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O8 H8 N41 0.82 2.12 2.8351(13) 145.6 .
O29 H29 N44 0.82 2.09 2.8474(13) 153.4 .
O29 H29 N41 0.82 2.54 3.0968(12) 126.3 .


_database_code_depnum_ccdc_archive 'CCDC 1002395'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_job

_audit_creation_date             2011-10-04T14:52:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C37 H45 N O3'
_chemical_formula_sum            'C37 H45 N O3'
_chemical_formula_weight         551.74
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.4212(7)
_cell_length_b                   17.8521(9)
_cell_length_c                   13.6834(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.1090(10)
_cell_angle_gamma                90
_cell_volume                     3179.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6365
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      27.47
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1192
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_T_max  0.994


#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_number            27662
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_reflns_number_total             7198
_reflns_number_gt                5057
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
;
           WinGX publication routines (Farrugia, 1999),
           CRYSCAL (T. Roisnel, local program)
;

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0521P)²+0.7101P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7198
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.045
_refine_ls_wR_factor_ref         0.1212
_refine_ls_wR_factor_gt          0.1058
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.2
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.045


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.00153(11) 0.06210(8) 0.80581(10) 0.0228(3) Uani 1 1 d . . .
H1A H -0.0151 0.0081 0.7976 0.027 Uiso 1 1 calc R . .
H1B H -0.0626 0.0905 0.7788 0.027 Uiso 1 1 calc R . .
C2 C 0.03994(11) 0.07931(8) 0.91668(10) 0.0196(3) Uani 1 1 d . . .
C3 C 0.14071(11) 0.06267(8) 0.96891(10) 0.0199(3) Uani 1 1 d . . .
C4 C 0.17498(11) 0.07800(8) 1.07273(10) 0.0211(3) Uani 1 1 d . . .
C5 C 0.10425(11) 0.10838(8) 1.12110(10) 0.0222(3) Uani 1 1 d . . .
H5 H 0.1263 0.1191 1.191 0.027 Uiso 1 1 calc R . .
C6 C 0.00266(11) 0.12375(8) 1.07175(10) 0.0216(3) Uani 1 1 d . . .
C7 C -0.02742(11) 0.10885(8) 0.96931(10) 0.0205(3) Uani 1 1 d . . .
H7 H -0.0962 0.1192 0.934 0.025 Uiso 1 1 calc R . .
O8 O 0.20790(8) 0.03084(6) 0.92015(7) 0.0261(2) Uani 1 1 d . . .
H8 H 0.1838 0.034 0.8576 0.039 Uiso 1 1 calc R . .
C9 C -0.07235(12) 0.15461(9) 1.12791(11) 0.0299(4) Uani 1 1 d . . .
H9A H -0.0438 0.1489 1.2006 0.045 Uiso 1 1 calc R . .
H9B H -0.1374 0.1271 1.1079 0.045 Uiso 1 1 calc R . .
H9C H -0.0846 0.2078 1.1117 0.045 Uiso 1 1 calc R . .
C10 C 0.28650(11) 0.06104(8) 1.12906(11) 0.0243(3) Uani 1 1 d . . .
C11 C 0.30579(12) -0.02377(9) 1.12552(12) 0.0311(4) Uani 1 1 d . . .
H11A H 0.2574 -0.0506 1.1562 0.047 Uiso 1 1 calc R . .
H11B H 0.3763 -0.035 1.1628 0.047 Uiso 1 1 calc R . .
H11C H 0.2959 -0.0397 1.0553 0.047 Uiso 1 1 calc R . .
C12 C 0.30814(12) 0.08250(10) 1.24156(11) 0.0321(4) Uani 1 1 d . . .
H12A H 0.2958 0.1362 1.2477 0.048 Uiso 1 1 calc R . .
H12B H 0.3798 0.071 1.2746 0.048 Uiso 1 1 calc R . .
H12C H 0.2626 0.0539 1.2738 0.048 Uiso 1 1 calc R . .
C13 C 0.35989(11) 0.10810(9) 1.08325(11) 0.0259(3) Uani 1 1 d . . .
C14 C 0.44717(12) 0.07951(10) 1.06015(12) 0.0335(4) Uani 1 1 d . . .
H14 H 0.4623 0.0277 1.0698 0.04 Uiso 1 1 calc R . .
C15 C 0.51327(13) 0.12569(11) 1.02297(13) 0.0402(4) Uani 1 1 d . . .
H15 H 0.5729 0.105 1.0078 0.048 Uiso 1 1 calc R . .
C16 C 0.49291(13) 0.20101(11) 1.00804(13) 0.0395(4) Uani 1 1 d . . .
H16 H 0.5378 0.2322 0.9822 0.047 Uiso 1 1 calc R . .
C17 C 0.40667(13) 0.23041(10) 1.03107(13) 0.0397(4) Uani 1 1 d . . .
H17 H 0.392 0.2823 1.0215 0.048 Uiso 1 1 calc R . .
C18 C 0.34106(12) 0.18441(9) 1.06824(12) 0.0330(4) Uani 1 1 d . . .
H18 H 0.2818 0.2055 1.0838 0.04 Uiso 1 1 calc R . .
C21 C 0.03868(12) 0.05374(8) 0.64148(10) 0.0249(3) Uani 1 1 d . . .
H21A H 0.0794 0.0778 0.5988 0.03 Uiso 1 1 calc R . .
H21B H -0.0338 0.0694 0.6159 0.03 Uiso 1 1 calc R . .
C22 C 0.04535(11) -0.02986(8) 0.63166(10) 0.0217(3) Uani 1 1 d . . .
C23 C -0.04272(11) -0.07346(9) 0.60353(10) 0.0242(3) Uani 1 1 d . . .
H23 H -0.108 -0.0504 0.5957 0.029 Uiso 1 1 calc R . .
C24 C -0.03760(11) -0.14996(9) 0.58652(10) 0.0236(3) Uani 1 1 d . . .
C25 C 0.05942(11) -0.18240(8) 0.60086(10) 0.0232(3) Uani 1 1 d . . .
H25 H 0.0637 -0.2347 0.5897 0.028 Uiso 1 1 calc R . .
C26 C 0.15045(11) -0.14172(8) 0.63080(10) 0.0225(3) Uani 1 1 d . . .
C27 C 0.14163(11) -0.06418(8) 0.64467(10) 0.0232(3) Uani 1 1 d . . .
C28 C -0.13399(12) -0.19535(9) 0.54977(12) 0.0322(4) Uani 1 1 d . . .
H28A H -0.1749 -0.1939 0.6001 0.048 Uiso 1 1 calc R . .
H28B H -0.1157 -0.2473 0.5391 0.048 Uiso 1 1 calc R . .
H28C H -0.1742 -0.1744 0.4861 0.048 Uiso 1 1 calc R . .
O29 O 0.23056(8) -0.02323(6) 0.66877(8) 0.0303(3) Uani 1 1 d . . .
H29 H 0.2167 0.0217 0.6781 0.045 Uiso 1 1 calc R . .
C30 C 0.25710(11) -0.17801(8) 0.64703(11) 0.0244(3) Uani 1 1 d . . .
C31 C 0.25041(13) -0.26322(9) 0.62857(12) 0.0322(4) Uani 1 1 d . . .
H31A H 0.2134 -0.2865 0.6741 0.048 Uiso 1 1 calc R . .
H31B H 0.3199 -0.2842 0.6412 0.048 Uiso 1 1 calc R . .
H31C H 0.2138 -0.2731 0.5586 0.048 Uiso 1 1 calc R . .
C32 C 0.31701(12) -0.16701(10) 0.75723(11) 0.0344(4) Uani 1 1 d . . .
H32A H 0.327 -0.1134 0.7715 0.052 Uiso 1 1 calc R . .
H32B H 0.384 -0.1917 0.7682 0.052 Uiso 1 1 calc R . .
H32C H 0.2781 -0.1889 0.8022 0.052 Uiso 1 1 calc R . .
C33 C 0.31220(11) -0.14522(8) 0.57060(11) 0.0241(3) Uani 1 1 d . . .
C34 C 0.26159(12) -0.14453(9) 0.46892(11) 0.0304(4) Uani 1 1 d . . .
H34 H 0.1929 -0.1624 0.4489 0.036 Uiso 1 1 calc R . .
C35 C 0.30887(13) -0.11853(10) 0.39641(13) 0.0371(4) Uani 1 1 d . . .
H35 H 0.2726 -0.1183 0.3275 0.044 Uiso 1 1 calc R . .
C36 C 0.40899(14) -0.09284(10) 0.42409(13) 0.0386(4) Uani 1 1 d . . .
H36 H 0.4419 -0.075 0.3745 0.046 Uiso 1 1 calc R . .
C37 C 0.46042(13) -0.09337(10) 0.52418(13) 0.0387(4) Uani 1 1 d . . .
H37 H 0.5292 -0.0758 0.5437 0.046 Uiso 1 1 calc R . .
C38 C 0.41272(12) -0.11932(9) 0.59686(12) 0.0317(4) Uani 1 1 d . . .
H38 H 0.4494 -0.1194 0.6656 0.038 Uiso 1 1 calc R . .
N41 N 0.07628(9) 0.08090(7) 0.74636(8) 0.0224(3) Uani 1 1 d . . .
C42 C 0.10015(13) 0.16198(8) 0.74674(12) 0.0299(4) Uani 1 1 d . . .
H42A H 0.071 0.1877 0.7976 0.036 Uiso 1 1 calc R . .
H42B H 0.068 0.1836 0.6799 0.036 Uiso 1 1 calc R . .
C43 C 0.21455(13) 0.17490(9) 0.77065(12) 0.0335(4) Uani 1 1 d . . .
H43A H 0.229 0.2286 0.7628 0.04 Uiso 1 1 calc R . .
H43B H 0.246 0.1602 0.8412 0.04 Uiso 1 1 calc R . .
O44 O 0.25690(9) 0.13120(6) 0.70342(8) 0.0345(3) Uani 1 1 d . . .
C45 C 0.36646(15) 0.13016(13) 0.73192(17) 0.0560(5) Uani 1 1 d . . .
H45A H 0.3927 0.1813 0.7303 0.084 Uiso 1 1 calc R . .
H45B H 0.3922 0.0986 0.6848 0.084 Uiso 1 1 calc R . .
H45C H 0.3897 0.1099 0.8002 0.084 Uiso 1 1 calc R . .





#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N41 1.4760(17) . ?
C1 C2 1.5101(19) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C2 C7 1.3898(19) . ?
C2 C3 1.3989(19) . ?
C3 O8 1.3691(16) . ?
C3 C4 1.4093(19) . ?
C4 C5 1.393(2) . ?
C4 C10 1.5375(19) . ?
C5 C6 1.393(2) . ?
C5 H5 0.95 . ?
C6 C7 1.387(2) . ?
C6 C9 1.5116(19) . ?
C7 H7 0.95 . ?
O8 H8 0.84 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C11 1.539(2) . ?
C10 C13 1.539(2) . ?
C10 C12 1.544(2) . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 C14 1.383(2) . ?
C13 C18 1.392(2) . ?
C14 C15 1.395(2) . ?
C14 H14 0.95 . ?
C15 C16 1.377(3) . ?
C15 H15 0.95 . ?
C16 C17 1.376(2) . ?
C16 H16 0.95 . ?
C17 C18 1.388(2) . ?
C17 H17 0.95 . ?
C18 H18 0.95 . ?
C21 N41 1.4819(17) . ?
C21 C22 1.503(2) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C22 C23 1.389(2) . ?
C22 C27 1.402(2) . ?
C23 C24 1.390(2) . ?
C23 H23 0.95 . ?
C24 C25 1.395(2) . ?
C24 C28 1.505(2) . ?
C25 C26 1.394(2) . ?
C25 H25 0.95 . ?
C26 C27 1.406(2) . ?
C26 C30 1.537(2) . ?
C27 O29 1.3697(17) . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
O29 H29 0.84 . ?
C30 C33 1.536(2) . ?
C30 C32 1.539(2) . ?
C30 C31 1.541(2) . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 C38 1.388(2) . ?
C33 C34 1.392(2) . ?
C34 C35 1.382(2) . ?
C34 H34 0.95 . ?
C35 C36 1.382(2) . ?
C35 H35 0.95 . ?
C36 C37 1.375(2) . ?
C36 H36 0.95 . ?
C37 C38 1.387(2) . ?
C37 H37 0.95 . ?
C38 H38 0.95 . ?
N41 C42 1.4822(18) . ?
C42 C43 1.508(2) . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
C43 O44 1.4257(19) . ?
C43 H43A 0.99 . ?
C43 H43B 0.99 . ?
O44 C45 1.427(2) . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?


loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N41 C1 C2 113.33(12) . . ?
N41 C1 H1A 108.9 . . ?
C2 C1 H1A 108.9 . . ?
N41 C1 H1B 108.9 . . ?
C2 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C7 C2 C3 119.07(12) . . ?
C7 C2 C1 119.46(12) . . ?
C3 C2 C1 121.39(12) . . ?
O8 C3 C2 120.58(12) . . ?
O8 C3 C4 118.68(12) . . ?
C2 C3 C4 120.73(12) . . ?
C5 C4 C3 117.51(13) . . ?
C5 C4 C10 122.11(12) . . ?
C3 C4 C10 120.38(12) . . ?
C4 C5 C6 123.11(13) . . ?
C4 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
C7 C6 C5 117.48(13) . . ?
C7 C6 C9 121.19(13) . . ?
C5 C6 C9 121.32(13) . . ?
C6 C7 C2 122.05(13) . . ?
C6 C7 H7 119 . . ?
C2 C7 H7 119 . . ?
C3 O8 H8 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C4 109.19(12) . . ?
C11 C10 C13 113.25(13) . . ?
C4 C10 C13 109.25(11) . . ?
C11 C10 C12 106.46(12) . . ?
C4 C10 C12 112.00(12) . . ?
C13 C10 C12 106.69(12) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 117.45(15) . . ?
C14 C13 C10 123.59(14) . . ?
C18 C13 C10 118.89(14) . . ?
C13 C14 C15 120.97(16) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C16 C15 C14 120.68(16) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C17 C16 C15 119.08(16) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 C18 120.17(17) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 121.65(16) . . ?
C17 C18 H18 119.2 . . ?
C13 C18 H18 119.2 . . ?
N41 C21 C22 113.44(11) . . ?
N41 C21 H21A 108.9 . . ?
C22 C21 H21A 108.9 . . ?
N41 C21 H21B 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C23 C22 C27 119.08(14) . . ?
C23 C22 C21 121.07(13) . . ?
C27 C22 C21 119.73(13) . . ?
C22 C23 C24 121.58(14) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C23 C24 C25 117.84(13) . . ?
C23 C24 C28 120.76(14) . . ?
C25 C24 C28 121.36(14) . . ?
C26 C25 C24 123.11(14) . . ?
C26 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?
C25 C26 C27 117.12(13) . . ?
C25 C26 C30 122.78(13) . . ?
C27 C26 C30 120.10(13) . . ?
O29 C27 C22 121.30(13) . . ?
O29 C27 C26 117.44(13) . . ?
C22 C27 C26 121.24(13) . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 O29 H29 109.5 . . ?
C33 C30 C26 109.08(11) . . ?
C33 C30 C32 113.28(12) . . ?
C26 C30 C32 109.48(12) . . ?
C33 C30 C31 106.43(12) . . ?
C26 C30 C31 112.17(12) . . ?
C32 C30 C31 106.40(12) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 C34 117.55(14) . . ?
C38 C33 C30 123.33(13) . . ?
C34 C33 C30 119.04(13) . . ?
C35 C34 C33 121.55(15) . . ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C36 C35 C34 120.03(16) . . ?
C36 C35 H35 120 . . ?
C34 C35 H35 120 . . ?
C37 C36 C35 119.27(15) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C36 C37 C38 120.60(16) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C37 C38 C33 121.00(15) . . ?
C37 C38 H38 119.5 . . ?
C33 C38 H38 119.5 . . ?
C1 N41 C42 113.30(11) . . ?
C1 N41 C21 110.03(11) . . ?
C42 N41 C21 110.19(11) . . ?
N41 C42 C43 110.98(13) . . ?
N41 C42 H42A 109.4 . . ?
C43 C42 H42A 109.4 . . ?
N41 C42 H42B 109.4 . . ?
C43 C42 H42B 109.4 . . ?
H42A C42 H42B 108 . . ?
O44 C43 C42 108.75(12) . . ?
O44 C43 H43A 109.9 . . ?
C42 C43 H43A 109.9 . . ?
O44 C43 H43B 109.9 . . ?
C42 C43 H43B 109.9 . . ?
H43A C43 H43B 108.3 . . ?
C45 O44 C43 112.16(13) . . ?
O44 C45 H45A 109.5 . . ?
O44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?


loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N41 C1 C2 C7 140.83(13) . . . . ?
N41 C1 C2 C3 -42.42(18) . . . . ?
C7 C2 C3 O8 177.48(13) . . . . ?
C1 C2 C3 O8 0.7(2) . . . . ?
C7 C2 C3 C4 -2.2(2) . . . . ?
C1 C2 C3 C4 -179.02(13) . . . . ?
O8 C3 C4 C5 -178.19(12) . . . . ?
C2 C3 C4 C5 1.5(2) . . . . ?
O8 C3 C4 C10 1.5(2) . . . . ?
C2 C3 C4 C10 -178.73(13) . . . . ?
C3 C4 C5 C6 0.2(2) . . . . ?
C10 C4 C5 C6 -179.56(13) . . . . ?
C4 C5 C6 C7 -1.1(2) . . . . ?
C4 C5 C6 C9 178.17(14) . . . . ?
C5 C6 C7 C2 0.4(2) . . . . ?
C9 C6 C7 C2 -178.90(14) . . . . ?
C3 C2 C7 C6 1.3(2) . . . . ?
C1 C2 C7 C6 178.10(13) . . . . ?
C5 C4 C10 C11 116.97(15) . . . . ?
C3 C4 C10 C11 -62.75(17) . . . . ?
C5 C4 C10 C13 -118.67(15) . . . . ?
C3 C4 C10 C13 61.61(17) . . . . ?
C5 C4 C10 C12 -0.69(19) . . . . ?
C3 C4 C10 C12 179.59(13) . . . . ?
C11 C10 C13 C14 -12.5(2) . . . . ?
C4 C10 C13 C14 -134.48(15) . . . . ?
C12 C10 C13 C14 104.26(17) . . . . ?
C11 C10 C13 C18 170.63(13) . . . . ?
C4 C10 C13 C18 48.69(17) . . . . ?
C12 C10 C13 C18 -72.57(16) . . . . ?
C18 C13 C14 C15 -0.2(2) . . . . ?
C10 C13 C14 C15 -177.07(14) . . . . ?
C13 C14 C15 C16 -0.2(3) . . . . ?
C14 C15 C16 C17 0.5(3) . . . . ?
C15 C16 C17 C18 -0.4(3) . . . . ?
C16 C17 C18 C13 0.0(3) . . . . ?
C14 C13 C18 C17 0.3(2) . . . . ?
C10 C13 C18 C17 177.34(15) . . . . ?
N41 C21 C22 C23 113.42(14) . . . . ?
N41 C21 C22 C27 -70.73(16) . . . . ?
C27 C22 C23 C24 -1.0(2) . . . . ?
C21 C22 C23 C24 174.87(12) . . . . ?
C22 C23 C24 C25 1.46(19) . . . . ?
C22 C23 C24 C28 -176.12(13) . . . . ?
C23 C24 C25 C26 -0.3(2) . . . . ?
C28 C24 C25 C26 177.29(13) . . . . ?
C24 C25 C26 C27 -1.3(2) . . . . ?
C24 C25 C26 C30 179.64(12) . . . . ?
C23 C22 C27 O29 177.59(12) . . . . ?
C21 C22 C27 O29 1.66(19) . . . . ?
C23 C22 C27 C26 -0.7(2) . . . . ?
C21 C22 C27 C26 -176.61(12) . . . . ?
C25 C26 C27 O29 -176.56(12) . . . . ?
C30 C26 C27 O29 2.53(19) . . . . ?
C25 C26 C27 C22 1.8(2) . . . . ?
C30 C26 C27 C22 -179.14(12) . . . . ?
C25 C26 C30 C33 116.47(14) . . . . ?
C27 C26 C30 C33 -62.56(16) . . . . ?
C25 C26 C30 C32 -119.06(15) . . . . ?
C27 C26 C30 C32 61.91(17) . . . . ?
C25 C26 C30 C31 -1.19(19) . . . . ?
C27 C26 C30 C31 179.78(13) . . . . ?
C26 C30 C33 C38 132.11(15) . . . . ?
C32 C30 C33 C38 9.9(2) . . . . ?
C31 C30 C33 C38 -106.67(16) . . . . ?
C26 C30 C33 C34 -51.25(18) . . . . ?
C32 C30 C33 C34 -173.46(14) . . . . ?
C31 C30 C33 C34 69.96(17) . . . . ?
C38 C33 C34 C35 -0.5(2) . . . . ?
C30 C33 C34 C35 -177.35(15) . . . . ?
C33 C34 C35 C36 0.4(3) . . . . ?
C34 C35 C36 C37 -0.1(3) . . . . ?
C35 C36 C37 C38 0.0(3) . . . . ?
C36 C37 C38 C33 -0.1(3) . . . . ?
C34 C33 C38 C37 0.3(2) . . . . ?
C30 C33 C38 C37 177.03(15) . . . . ?
C2 C1 N41 C42 -63.27(16) . . . . ?
C2 C1 N41 C21 172.88(12) . . . . ?
C22 C21 N41 C1 -73.17(15) . . . . ?
C22 C21 N41 C42 161.19(13) . . . . ?
C1 N41 C42 C43 131.36(13) . . . . ?
C21 N41 C42 C43 -104.87(14) . . . . ?
N41 C42 C43 O44 53.03(16) . . . . ?
C42 C43 O44 C45 -169.93(14) . . . . ?


loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O8 H8 N41 0.84 2.01 2.7434(16) 145.9 .
O29 H29 O44 0.84 2.04 2.8051(15) 152 .
O29 H29 N41 0.84 2.53 3.1532(16) 131.9 .


_database_code_depnum_ccdc_archive 'CCDC 1002396'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_KIR869

_audit_creation_date             2013-01-09T11:05:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C42 H60 N3 O2 Sc Si2'
_chemical_formula_sum            'C42 H60 N3 O2 Sc Si2'
_chemical_formula_weight         740.07
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4197(3)
_cell_length_b                   13.9848(4)
_cell_length_c                   14.8410(3)
_cell_angle_alpha                84.6900(10)
_cell_angle_beta                 85.6890(10)
_cell_angle_gamma                82.7970(10)
_cell_volume                     2131.89(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8858
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      25.98
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.28
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             796
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_T_max  0.928


#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_number            34295
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             9747
_reflns_number_gt                7707
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
;
           WinGX publication routines (Farrugia, 1999),
           CRYSCAL (T. Roisnel, local program)
;

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0561P)²+0.5447P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9747
_refine_ls_number_parameters     479
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1177
_refine_ls_wR_factor_gt          0.1095
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.002
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.052


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.15521(3) 0.23757(2) 0.734573(19) 0.01742(9) Uani 1 1 d . . .
Si1 Si 0.26366(5) 0.11846(4) 0.57551(4) 0.03038(13) Uani 1 1 d . A .
H1 H 0.164(2) 0.1977(16) 0.5575(14) 0.05 Uiso 1 1 d . . .
Si2 Si 0.37003(6) 0.03528(4) 0.75631(4) 0.03824(15) Uani 1 1 d . . .
H2 H 0.328(2) 0.0438(15) 0.8498(14) 0.05 Uiso 1 1 d . . .
N1 N 0.26775(14) 0.11237(10) 0.69055(10) 0.0272(3) Uani 1 1 d . A .
C2 C 0.4155(2) 0.14502(16) 0.50846(14) 0.0433(5) Uani 1 1 d . . .
H2A H 0.4385 0.2075 0.5228 0.065 Uiso 1 1 calc R B .
H2B H 0.4021 0.1475 0.4436 0.065 Uiso 1 1 calc R . .
H2C H 0.4859 0.0941 0.5237 0.065 Uiso 1 1 calc R . .
C3 C 0.2126(2) 0.01029(16) 0.52749(16) 0.0490(6) Uani 1 1 d . . .
H3A H 0.2844 -0.0422 0.5285 0.073 Uiso 1 1 calc R B .
H3B H 0.1893 0.0278 0.4648 0.073 Uiso 1 1 calc R . .
H3C H 0.1376 -0.0111 0.5641 0.073 Uiso 1 1 calc R . .
C4A C 0.540(3) 0.069(3) 0.7580(13) 0.088(4) Uani 0.5 1 d P A 1
H4A1 H 0.5358 0.1377 0.767 0.132 Uiso 0.5 1 calc PR A 1
H4A2 H 0.5879 0.0558 0.7001 0.132 Uiso 0.5 1 calc PR A 1
H4A3 H 0.5841 0.0303 0.8076 0.132 Uiso 0.5 1 calc PR A 1
C4B C 0.541(3) 0.060(3) 0.7273(13) 0.088(4) Uani 0.5 1 d P A 2
H4B1 H 0.5482 0.1278 0.7348 0.132 Uiso 0.5 1 calc PR A 2
H4B2 H 0.5655 0.0465 0.6643 0.132 Uiso 0.5 1 calc PR A 2
H4B3 H 0.5985 0.0182 0.7677 0.132 Uiso 0.5 1 calc PR A 2
C5 C 0.3706(4) -0.09387(19) 0.7394(2) 0.0870(11) Uani 1 1 d . A .
H5A H 0.2858 -0.1141 0.7598 0.13 Uiso 1 1 calc R . .
H5B H 0.4378 -0.1325 0.7744 0.13 Uiso 1 1 calc R . .
H5C H 0.3886 -0.1035 0.6748 0.13 Uiso 1 1 calc R . .
O11 O 0.25580(11) 0.33728(8) 0.67262(7) 0.0214(3) Uani 1 1 d . B .
C12 C 0.24463(15) 0.43363(12) 0.65255(10) 0.0192(3) Uani 1 1 d . . .
C13 C 0.35099(15) 0.48761(12) 0.65309(10) 0.0180(3) Uani 1 1 d . B .
C14 C 0.32833(16) 0.58723(12) 0.63073(10) 0.0221(4) Uani 1 1 d . . .
H14 H 0.3988 0.6242 0.6308 0.026 Uiso 1 1 calc R B .
C15 C 0.20804(17) 0.63537(13) 0.60834(11) 0.0258(4) Uani 1 1 d . B .
C16 C 0.10519(17) 0.58082(13) 0.61019(11) 0.0259(4) Uani 1 1 d . . .
H16 H 0.0218 0.6119 0.5964 0.031 Uiso 1 1 calc R B .
C17 C 0.12237(16) 0.48131(13) 0.63194(11) 0.0226(4) Uani 1 1 d . B .
C18 C 0.48661(15) 0.43816(12) 0.67850(10) 0.0198(3) Uani 1 1 d . . .
C19 C 0.47688(17) 0.38767(13) 0.77579(11) 0.0253(4) Uani 1 1 d . B .
H19A H 0.5638 0.3615 0.7938 0.038 Uiso 1 1 calc R . .
H19B H 0.423 0.3349 0.7772 0.038 Uiso 1 1 calc R . .
H19C H 0.4377 0.4347 0.8179 0.038 Uiso 1 1 calc R . .
C20 C 0.53392(16) 0.35916(13) 0.61320(12) 0.0251(4) Uani 1 1 d . B .
H20A H 0.5303 0.3875 0.5504 0.038 Uiso 1 1 calc R . .
H20B H 0.4781 0.3073 0.6231 0.038 Uiso 1 1 calc R . .
H20C H 0.6234 0.3327 0.6247 0.038 Uiso 1 1 calc R . .
C21 C 0.58120(15) 0.51454(12) 0.67265(10) 0.0209(3) Uani 1 1 d . B .
C22 C 0.65213(16) 0.53887(12) 0.59190(11) 0.0217(4) Uani 1 1 d . . .
H22 H 0.6484 0.5028 0.5412 0.026 Uiso 1 1 calc R B .
C23 C 0.72791(17) 0.61442(13) 0.58387(12) 0.0272(4) Uani 1 1 d . B .
H23 H 0.774 0.6299 0.5278 0.033 Uiso 1 1 calc R . .
C24 C 0.73668(19) 0.66723(14) 0.65693(13) 0.0345(4) Uani 1 1 d . . .
H24 H 0.7883 0.7191 0.6516 0.041 Uiso 1 1 calc R B .
C25 C 0.6690(2) 0.64337(16) 0.73808(13) 0.0404(5) Uani 1 1 d . B .
H25 H 0.6749 0.6787 0.789 0.048 Uiso 1 1 calc R . .
C26 C 0.59263(19) 0.56844(15) 0.74576(12) 0.0327(4) Uani 1 1 d . . .
H26 H 0.5469 0.5533 0.8021 0.039 Uiso 1 1 calc R B .
C27 C 0.1908(2) 0.74334(14) 0.58580(15) 0.0405(5) Uani 1 1 d . . .
H27A H 0.1019 0.7643 0.569 0.061 Uiso 1 1 calc R B .
H27B H 0.2518 0.7603 0.535 0.061 Uiso 1 1 calc R . .
H27C H 0.2077 0.7757 0.6388 0.061 Uiso 1 1 calc R . .
C28 C 0.00809(16) 0.42452(13) 0.63656(11) 0.0261(4) Uani 1 1 d . . .
H28A H 0.0205 0.3804 0.5873 0.031 Uiso 1 1 calc R B .
H28B H -0.0711 0.4699 0.6257 0.031 Uiso 1 1 calc R . .
O31 O 0.14865(11) 0.25269(8) 0.86436(7) 0.0214(3) Uani 1 1 d . B .
C32 C 0.06526(16) 0.29703(12) 0.92566(11) 0.0219(4) Uani 1 1 d . . .
C33 C 0.06210(18) 0.26383(13) 1.01900(11) 0.0257(4) Uani 1 1 d . B .
C34 C -0.03533(19) 0.30849(14) 1.07640(12) 0.0323(4) Uani 1 1 d . . .
H34 H -0.0395 0.2857 1.1387 0.039 Uiso 1 1 calc R B .
C35 C -0.12662(19) 0.38438(15) 1.04749(13) 0.0337(4) Uani 1 1 d . B .
C36 C -0.11562(18) 0.41928(14) 0.95702(13) 0.0310(4) Uani 1 1 d . . .
H36 H -0.1746 0.4725 0.9358 0.037 Uiso 1 1 calc R B .
C37 C -0.02032(17) 0.37824(12) 0.89642(11) 0.0236(4) Uani 1 1 d . B .
C38 C 0.16405(19) 0.18298(13) 1.05438(11) 0.0286(4) Uani 1 1 d . . .
C39 C 0.1513(2) 0.16595(16) 1.15928(12) 0.0402(5) Uani 1 1 d . B .
H39A H 0.16 0.2262 1.186 0.06 Uiso 1 1 calc R . .
H39B H 0.2196 0.1156 1.1797 0.06 Uiso 1 1 calc R . .
H39C H 0.0663 0.1453 1.1785 0.06 Uiso 1 1 calc R . .
C40 C 0.1424(2) 0.08758(13) 1.01629(13) 0.0339(4) Uani 1 1 d . B .
H40A H 0.0516 0.0763 1.0287 0.051 Uiso 1 1 calc R . .
H40B H 0.1986 0.0338 1.0453 0.051 Uiso 1 1 calc R . .
H40C H 0.1634 0.092 0.9507 0.051 Uiso 1 1 calc R . .
C41 C 0.30221(18) 0.20985(13) 1.03015(11) 0.0280(4) Uani 1 1 d . B .
C42 C 0.4077(2) 0.14039(16) 1.02063(16) 0.0469(6) Uani 1 1 d . . .
H42 H 0.3942 0.0742 1.0237 0.056 Uiso 1 1 calc R B .
C43 C 0.5336(2) 0.16519(19) 1.00655(19) 0.0592(7) Uani 1 1 d . B .
H43 H 0.6044 0.116 1 0.071 Uiso 1 1 calc R . .
C44 C 0.5559(2) 0.26035(18) 1.00203(14) 0.0448(5) Uani 1 1 d . . .
H44 H 0.6417 0.2773 0.9928 0.054 Uiso 1 1 calc R B .
C45 C 0.4522(2) 0.33071(16) 1.01106(12) 0.0374(5) Uani 1 1 d . B .
H45 H 0.4664 0.3968 1.0077 0.045 Uiso 1 1 calc R . .
C46 C 0.3266(2) 0.30584(14) 1.02502(12) 0.0323(4) Uani 1 1 d . . .
H46 H 0.2561 0.3554 1.0312 0.039 Uiso 1 1 calc R B .
C47 C -0.2331(2) 0.42774(18) 1.11169(15) 0.0478(6) Uani 1 1 d . . .
H47A H -0.2435 0.4983 1.1001 0.072 Uiso 1 1 calc R B .
H47B H -0.2102 0.4099 1.1744 0.072 Uiso 1 1 calc R . .
H47C H -0.3146 0.4031 1.1022 0.072 Uiso 1 1 calc R . .
C48 C -0.00172(17) 0.42690(12) 0.80213(11) 0.0243(4) Uani 1 1 d . . .
H48A H -0.067 0.4846 0.7958 0.029 Uiso 1 1 calc R B .
H48B H 0.0849 0.4498 0.7956 0.029 Uiso 1 1 calc R . .
N51A N -0.04305(14) 0.16523(10) 0.73515(10) 0.0259(3) Uani 0.667(2) 1 d P B 1
C52A C -0.0810(3) 0.1439(3) 0.6471(2) 0.0457(8) Uani 0.667(2) 1 d P B 1
H52A H -0.0898 0.2035 0.6067 0.068 Uiso 0.667(2) 1 calc PR B 1
H52B H -0.1641 0.1172 0.6549 0.068 Uiso 0.667(2) 1 calc PR B 1
H52C H -0.0146 0.0967 0.6207 0.068 Uiso 0.667(2) 1 calc PR B 1
C53A C -0.0298(3) 0.0757(2) 0.7970(2) 0.0410(7) Uani 0.667(2) 1 d P B 1
H53A H -0.0048 0.0907 0.856 0.061 Uiso 0.667(2) 1 calc PR B 1
H53B H 0.037 0.0284 0.7711 0.061 Uiso 0.667(2) 1 calc PR B 1
H53C H -0.1127 0.0488 0.8048 0.061 Uiso 0.667(2) 1 calc PR B 1
C54A C -0.1440(3) 0.23624(19) 0.77688(18) 0.0275(5) Uani 0.667(2) 1 d P B 1
H54A H -0.2303 0.2146 0.7739 0.033 Uiso 0.667(2) 1 calc PR B 1
H54B H -0.1282 0.2381 0.8416 0.033 Uiso 0.667(2) 1 calc PR B 1
C55A C -0.14413(17) 0.33396(14) 0.73108(14) 0.0325(4) Uani 0.667(2) 1 d P B 1
H55A H -0.2058 0.3798 0.7646 0.039 Uiso 0.667(2) 1 calc PR B 1
H55B H -0.1734 0.3346 0.6691 0.039 Uiso 0.667(2) 1 calc PR B 1
N51B N -0.04305(14) 0.16523(10) 0.73515(10) 0.0259(3) Uani 0.333(2) 1 d P B 2
C52B C -0.0426(7) 0.0775(6) 0.6782(5) 0.0457(8) Uani 0.333(2) 1 d P B 2
H52D H -0.0182 0.0963 0.6146 0.068 Uiso 0.333(2) 1 calc PR B 2
H52E H -0.1293 0.0565 0.683 0.068 Uiso 0.333(2) 1 calc PR B 2
H52F H 0.02 0.0242 0.7012 0.068 Uiso 0.333(2) 1 calc PR B 2
C53B C -0.0846(6) 0.1311(5) 0.8281(5) 0.0410(7) Uani 0.333(2) 1 d P B 2
H53D H -0.017 0.0828 0.853 0.061 Uiso 0.333(2) 1 calc PR B 2
H53E H -0.1651 0.1018 0.8275 0.061 Uiso 0.333(2) 1 calc PR B 2
H53F H -0.0993 0.1858 0.8659 0.061 Uiso 0.333(2) 1 calc PR B 2
C54B C -0.1451(5) 0.2383(4) 0.6956(4) 0.0275(5) Uani 0.333(2) 1 d P B 2
H54C H -0.1302 0.2447 0.6288 0.033 Uiso 0.333(2) 1 calc PR B 2
H54D H -0.2312 0.2158 0.7105 0.033 Uiso 0.333(2) 1 calc PR B 2
C55B C -0.14413(17) 0.33396(14) 0.73108(14) 0.0325(4) Uani 0.333(2) 1 d P B 2
H55C H -0.1789 0.3308 0.7951 0.039 Uiso 0.333(2) 1 calc PR B 2
H55D H -0.2022 0.3828 0.6961 0.039 Uiso 0.333(2) 1 calc PR B 2
N56 N -0.01223(13) 0.36577(10) 0.72585(9) 0.0221(3) Uani 1 1 d . B .





#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 O31 1.9523(11) . ?
Sc1 O11 1.9679(11) . ?
Sc1 N1 2.1094(15) . ?
Sc1 N56 2.3413(14) . ?
Sc1 N51A 2.4106(15) . ?
Sc1 Si1 3.0788(6) . ?
Si1 N1 1.7050(16) . ?
Si1 C2 1.864(2) . ?
Si1 C3 1.881(2) . ?
Si1 H1 1.44(2) . ?
Si2 N1 1.7100(16) . ?
Si2 C5 1.846(3) . ?
Si2 C4B 1.87(4) . ?
Si2 C4A 1.89(4) . ?
Si2 H2 1.43(2) . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4A H4A1 0.98 . ?
C4A H4A2 0.98 . ?
C4A H4A3 0.98 . ?
C4B H4B1 0.98 . ?
C4B H4B2 0.98 . ?
C4B H4B3 0.98 . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
O11 C12 1.3451(19) . ?
C12 C17 1.403(2) . ?
C12 C13 1.418(2) . ?
C13 C14 1.397(2) . ?
C13 C18 1.551(2) . ?
C14 C15 1.394(2) . ?
C14 H14 0.95 . ?
C15 C16 1.388(3) . ?
C15 C27 1.507(3) . ?
C16 C17 1.391(2) . ?
C16 H16 0.95 . ?
C17 C28 1.506(2) . ?
C18 C21 1.534(2) . ?
C18 C20 1.547(2) . ?
C18 C19 1.549(2) . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 C22 1.397(2) . ?
C21 C26 1.397(2) . ?
C22 C23 1.388(2) . ?
C22 H22 0.95 . ?
C23 C24 1.382(3) . ?
C23 H23 0.95 . ?
C24 C25 1.384(3) . ?
C24 H24 0.95 . ?
C25 C26 1.385(3) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 N56 1.509(2) . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
O31 C32 1.348(2) . ?
C32 C37 1.409(2) . ?
C32 C33 1.419(2) . ?
C33 C34 1.399(3) . ?
C33 C38 1.535(3) . ?
C34 C35 1.393(3) . ?
C34 H34 0.95 . ?
C35 C36 1.387(3) . ?
C35 C47 1.512(3) . ?
C36 C37 1.394(2) . ?
C36 H36 0.95 . ?
C37 C48 1.508(2) . ?
C38 C41 1.541(3) . ?
C38 C40 1.544(2) . ?
C38 C39 1.551(2) . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 C42 1.380(3) . ?
C41 C46 1.392(3) . ?
C42 C43 1.394(3) . ?
C42 H42 0.95 . ?
C43 C44 1.374(3) . ?
C43 H43 0.95 . ?
C44 C45 1.374(3) . ?
C44 H44 0.95 . ?
C45 C46 1.391(3) . ?
C45 H45 0.95 . ?
C46 H46 0.95 . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?
C48 N56 1.499(2) . ?
C48 H48A 0.99 . ?
C48 H48B 0.99 . ?
N51A C52A 1.460(3) . ?
N51A C53A 1.480(3) . ?
N51A C54A 1.493(3) . ?
C52A H52A 0.98 . ?
C52A H52B 0.98 . ?
C52A H52C 0.98 . ?
C53A H53A 0.98 . ?
C53A H53B 0.98 . ?
C53A H53C 0.98 . ?
C54A C55A 1.469(3) . ?
C54A H54A 0.99 . ?
C54A H54B 0.99 . ?
C55A N56 1.491(2) . ?
C55A H55A 0.99 . ?
C55A H55B 0.99 . ?
C52B H52D 0.98 . ?
C52B H52E 0.98 . ?
C52B H52F 0.98 . ?
C53B H53D 0.98 . ?
C53B H53E 0.98 . ?
C53B H53F 0.98 . ?
C54B H54C 0.99 . ?
C54B H54D 0.99 . ?


loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O31 Sc1 O11 107.34(5) . . ?
O31 Sc1 N1 116.14(5) . . ?
O11 Sc1 N1 99.77(5) . . ?
O31 Sc1 N56 86.83(5) . . ?
O11 Sc1 N56 81.74(5) . . ?
N1 Sc1 N56 154.76(6) . . ?
O31 Sc1 N51A 97.10(5) . . ?
O11 Sc1 N51A 144.20(5) . . ?
N1 Sc1 N51A 92.14(5) . . ?
N56 Sc1 N51A 73.76(5) . . ?
O31 Sc1 Si1 148.04(4) . . ?
O11 Sc1 Si1 84.47(4) . . ?
N1 Sc1 Si1 31.95(4) . . ?
N56 Sc1 Si1 124.73(4) . . ?
N51A Sc1 Si1 88.41(4) . . ?
N1 Si1 C2 116.37(9) . . ?
N1 Si1 C3 116.22(9) . . ?
C2 Si1 C3 105.71(10) . . ?
C2 Si1 Sc1 120.91(7) . . ?
C3 Si1 Sc1 133.31(8) . . ?
N1 Si1 H1 102.6(8) . . ?
C2 Si1 H1 108.5(8) . . ?
C3 Si1 H1 106.9(9) . . ?
Sc1 Si1 H1 62.4(8) . . ?
N1 Si2 C5 114.48(11) . . ?
N1 Si2 C4B 109.8(9) . . ?
C5 Si2 C4B 104.7(12) . . ?
N1 Si2 C4A 115.7(10) . . ?
C5 Si2 C4A 111.7(12) . . ?
N1 Si2 H2 108.7(9) . . ?
C5 Si2 H2 105.2(9) . . ?
C4B Si2 H2 113.9(10) . . ?
C4A Si2 H2 99.3(11) . . ?
Si1 N1 Si2 126.85(9) . . ?
Si1 N1 Sc1 107.16(7) . . ?
Si2 N1 Sc1 124.59(8) . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4A H4A1 109.5 . . ?
Si2 C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
Si2 C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
Si2 C4B H4B1 109.5 . . ?
Si2 C4B H4B2 109.5 . . ?
H4B1 C4B H4B2 109.5 . . ?
Si2 C4B H4B3 109.5 . . ?
H4B1 C4B H4B3 109.5 . . ?
H4B2 C4B H4B3 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C12 O11 Sc1 139.70(10) . . ?
O11 C12 C17 118.05(14) . . ?
O11 C12 C13 122.23(14) . . ?
C17 C12 C13 119.71(15) . . ?
C14 C13 C12 117.32(14) . . ?
C14 C13 C18 121.36(14) . . ?
C12 C13 C18 121.32(14) . . ?
C15 C14 C13 123.65(16) . . ?
C15 C14 H14 118.2 . . ?
C13 C14 H14 118.2 . . ?
C16 C15 C14 117.67(16) . . ?
C16 C15 C27 121.74(16) . . ?
C14 C15 C27 120.56(17) . . ?
C15 C16 C17 121.06(16) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C12 120.58(15) . . ?
C16 C17 C28 119.87(15) . . ?
C12 C17 C28 119.52(15) . . ?
C21 C18 C20 110.80(13) . . ?
C21 C18 C13 109.31(13) . . ?
C20 C18 C13 109.26(13) . . ?
C21 C18 C19 110.29(13) . . ?
C20 C18 C19 107.54(14) . . ?
C13 C18 C19 109.62(13) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 116.81(16) . . ?
C22 C21 C18 121.56(14) . . ?
C26 C21 C18 121.44(14) . . ?
C23 C22 C21 121.70(15) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C24 C23 C22 120.38(16) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 118.93(18) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C26 C25 C24 120.60(17) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C21 121.57(17) . . ?
C25 C26 H26 119.2 . . ?
C21 C26 H26 119.2 . . ?
C15 C27 H27A 109.5 . . ?
C15 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C15 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C17 C28 N56 113.80(13) . . ?
C17 C28 H28A 108.8 . . ?
N56 C28 H28A 108.8 . . ?
C17 C28 H28B 108.8 . . ?
N56 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C32 O31 Sc1 136.59(10) . . ?
O31 C32 C37 119.28(14) . . ?
O31 C32 C33 121.39(15) . . ?
C37 C32 C33 119.32(15) . . ?
C34 C33 C32 117.48(17) . . ?
C34 C33 C38 122.12(16) . . ?
C32 C33 C38 120.40(15) . . ?
C35 C34 C33 123.83(17) . . ?
C35 C34 H34 118.1 . . ?
C33 C34 H34 118.1 . . ?
C36 C35 C34 117.20(17) . . ?
C36 C35 C47 121.1(2) . . ?
C34 C35 C47 121.73(19) . . ?
C35 C36 C37 121.73(18) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
C36 C37 C32 120.09(16) . . ?
C36 C37 C48 119.38(16) . . ?
C32 C37 C48 120.28(15) . . ?
C33 C38 C41 110.94(14) . . ?
C33 C38 C40 108.88(14) . . ?
C41 C38 C40 112.33(16) . . ?
C33 C38 C39 111.63(16) . . ?
C41 C38 C39 105.90(14) . . ?
C40 C38 C39 107.10(15) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 117.24(19) . . ?
C42 C41 C38 121.97(17) . . ?
C46 C41 C38 120.55(17) . . ?
C41 C42 C43 121.5(2) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 H42 119.3 . . ?
C44 C43 C42 120.5(2) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 119.0(2) . . ?
C43 C44 H44 120.5 . . ?
C45 C44 H44 120.5 . . ?
C44 C45 C46 120.5(2) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C41 C46 C45 121.4(2) . . ?
C41 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C35 C47 H47A 109.5 . . ?
C35 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C35 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N56 C48 C37 115.85(14) . . ?
N56 C48 H48A 108.3 . . ?
C37 C48 H48A 108.3 . . ?
N56 C48 H48B 108.3 . . ?
C37 C48 H48B 108.3 . . ?
H48A C48 H48B 107.4 . . ?
C52A N51A C53A 110.0(2) . . ?
C52A N51A C54A 110.2(2) . . ?
C53A N51A C54A 108.24(19) . . ?
C52A N51A Sc1 116.30(16) . . ?
C53A N51A Sc1 107.38(14) . . ?
C54A N51A Sc1 104.41(12) . . ?
N51A C52A H52A 109.5 . . ?
N51A C52A H52B 109.5 . . ?
H52A C52A H52B 109.5 . . ?
N51A C52A H52C 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
N51A C53A H53A 109.5 . . ?
N51A C53A H53B 109.5 . . ?
H53A C53A H53B 109.5 . . ?
N51A C53A H53C 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
C55A C54A N51A 112.14(19) . . ?
C55A C54A H54A 109.2 . . ?
N51A C54A H54A 109.2 . . ?
C55A C54A H54B 109.2 . . ?
N51A C54A H54B 109.2 . . ?
H54A C54A H54B 107.9 . . ?
C54A C55A N56 111.04(16) . . ?
C54A C55A H55A 109.4 . . ?
N56 C55A H55A 109.4 . . ?
C54A C55A H55B 109.4 . . ?
N56 C55A H55B 109.4 . . ?
H55A C55A H55B 108 . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
H53D C53B H53E 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
H54C C54B H54D 108 . . ?
C55A N56 C48 109.70(14) . . ?
C55A N56 C28 108.51(13) . . ?
C48 N56 C28 109.44(13) . . ?
C55A N56 Sc1 113.64(11) . . ?
C48 N56 Sc1 107.60(10) . . ?
C28 N56 Sc1 107.89(10) . . ?


loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O31 Sc1 Si1 N1 4.30(10) . . . . ?
O11 Sc1 Si1 N1 118.53(8) . . . . ?
N56 Sc1 Si1 N1 -165.52(9) . . . . ?
N51A Sc1 Si1 N1 -96.61(9) . . . . ?
O31 Sc1 Si1 C2 -91.42(11) . . . . ?
O11 Sc1 Si1 C2 22.82(10) . . . . ?
N1 Sc1 Si1 C2 -95.71(12) . . . . ?
N56 Sc1 Si1 C2 98.77(10) . . . . ?
N51A Sc1 Si1 C2 167.68(10) . . . . ?
O31 Sc1 Si1 C3 85.03(13) . . . . ?
O11 Sc1 Si1 C3 -160.74(11) . . . . ?
N1 Sc1 Si1 C3 80.73(13) . . . . ?
N56 Sc1 Si1 C3 -84.79(12) . . . . ?
N51A Sc1 Si1 C3 -15.88(12) . . . . ?
C2 Si1 N1 Si2 -59.24(14) . . . . ?
C3 Si1 N1 Si2 66.28(15) . . . . ?
Sc1 Si1 N1 Si2 -166.89(16) . . . . ?
C2 Si1 N1 Sc1 107.65(10) . . . . ?
C3 Si1 N1 Sc1 -126.82(10) . . . . ?
C5 Si2 N1 Si1 -53.89(18) . . . . ?
C4B Si2 N1 Si1 63.6(10) . . . . ?
C4A Si2 N1 Si1 78.2(10) . . . . ?
C5 Si2 N1 Sc1 141.37(15) . . . . ?
C4B Si2 N1 Sc1 -101.2(10) . . . . ?
C4A Si2 N1 Sc1 -86.5(10) . . . . ?
O31 Sc1 N1 Si1 -177.47(6) . . . . ?
O11 Sc1 N1 Si1 -62.55(8) . . . . ?
N56 Sc1 N1 Si1 28.80(17) . . . . ?
N51A Sc1 N1 Si1 83.55(8) . . . . ?
O31 Sc1 N1 Si2 -10.20(12) . . . . ?
O11 Sc1 N1 Si2 104.72(10) . . . . ?
N56 Sc1 N1 Si2 -163.93(9) . . . . ?
N51A Sc1 N1 Si2 -109.18(10) . . . . ?
Si1 Sc1 N1 Si2 167.27(15) . . . . ?
O31 Sc1 O11 C12 -71.28(16) . . . . ?
N1 Sc1 O11 C12 167.25(15) . . . . ?
N56 Sc1 O11 C12 12.76(15) . . . . ?
N51A Sc1 O11 C12 59.57(19) . . . . ?
Si1 Sc1 O11 C12 139.10(15) . . . . ?
Sc1 O11 C12 C17 -35.6(2) . . . . ?
Sc1 O11 C12 C13 143.41(13) . . . . ?
O11 C12 C13 C14 179.70(14) . . . . ?
C17 C12 C13 C14 -1.3(2) . . . . ?
O11 C12 C13 C18 -0.9(2) . . . . ?
C17 C12 C13 C18 178.03(14) . . . . ?
C12 C13 C14 C15 0.1(2) . . . . ?
C18 C13 C14 C15 -179.30(15) . . . . ?
C13 C14 C15 C16 1.2(2) . . . . ?
C13 C14 C15 C27 179.42(16) . . . . ?
C14 C15 C16 C17 -1.2(2) . . . . ?
C27 C15 C16 C17 -179.41(17) . . . . ?
C15 C16 C17 C12 0.0(3) . . . . ?
C15 C16 C17 C28 177.89(15) . . . . ?
O11 C12 C17 C16 -179.66(14) . . . . ?
C13 C12 C17 C16 1.3(2) . . . . ?
O11 C12 C17 C28 2.4(2) . . . . ?
C13 C12 C17 C28 -176.59(14) . . . . ?
C14 C13 C18 C21 -0.89(19) . . . . ?
C12 C13 C18 C21 179.78(13) . . . . ?
C14 C13 C18 C20 -122.29(16) . . . . ?
C12 C13 C18 C20 58.38(18) . . . . ?
C14 C13 C18 C19 120.10(16) . . . . ?
C12 C13 C18 C19 -59.23(19) . . . . ?
C20 C18 C21 C22 31.8(2) . . . . ?
C13 C18 C21 C22 -88.71(18) . . . . ?
C19 C18 C21 C22 150.71(16) . . . . ?
C20 C18 C21 C26 -153.44(17) . . . . ?
C13 C18 C21 C26 86.10(19) . . . . ?
C19 C18 C21 C26 -34.5(2) . . . . ?
C26 C21 C22 C23 -1.5(3) . . . . ?
C18 C21 C22 C23 173.52(15) . . . . ?
C21 C22 C23 C24 1.0(3) . . . . ?
C22 C23 C24 C25 0.1(3) . . . . ?
C23 C24 C25 C26 -0.6(3) . . . . ?
C24 C25 C26 C21 0.0(3) . . . . ?
C22 C21 C26 C25 1.0(3) . . . . ?
C18 C21 C26 C25 -174.02(18) . . . . ?
C16 C17 C28 N56 -124.66(16) . . . . ?
C12 C17 C28 N56 53.3(2) . . . . ?
O11 Sc1 O31 C32 96.01(15) . . . . ?
N1 Sc1 O31 C32 -153.42(14) . . . . ?
N56 Sc1 O31 C32 15.68(15) . . . . ?
N51A Sc1 O31 C32 -57.51(15) . . . . ?
Si1 Sc1 O31 C32 -155.95(12) . . . . ?
Sc1 O31 C32 C37 -26.3(2) . . . . ?
Sc1 O31 C32 C33 153.92(13) . . . . ?
O31 C32 C33 C34 -174.23(15) . . . . ?
C37 C32 C33 C34 6.0(2) . . . . ?
O31 C32 C33 C38 6.7(2) . . . . ?
C37 C32 C33 C38 -173.10(15) . . . . ?
C32 C33 C34 C35 -1.5(3) . . . . ?
C38 C33 C34 C35 177.58(17) . . . . ?
C33 C34 C35 C36 -2.6(3) . . . . ?
C33 C34 C35 C47 177.71(18) . . . . ?
C34 C35 C36 C37 2.2(3) . . . . ?
C47 C35 C36 C37 -178.11(18) . . . . ?
C35 C36 C37 C32 2.3(3) . . . . ?
C35 C36 C37 C48 -172.10(16) . . . . ?
O31 C32 C37 C36 173.74(15) . . . . ?
C33 C32 C37 C36 -6.4(2) . . . . ?
O31 C32 C37 C48 -12.0(2) . . . . ?
C33 C32 C37 C48 167.86(15) . . . . ?
C34 C33 C38 C41 -123.06(17) . . . . ?
C32 C33 C38 C41 56.0(2) . . . . ?
C34 C33 C38 C40 112.83(18) . . . . ?
C32 C33 C38 C40 -68.2(2) . . . . ?
C34 C33 C38 C39 -5.2(2) . . . . ?
C32 C33 C38 C39 173.82(15) . . . . ?
C33 C38 C41 C42 -153.73(18) . . . . ?
C40 C38 C41 C42 -31.6(2) . . . . ?
C39 C38 C41 C42 85.0(2) . . . . ?
C33 C38 C41 C46 32.1(2) . . . . ?
C40 C38 C41 C46 154.20(16) . . . . ?
C39 C38 C41 C46 -89.22(19) . . . . ?
C46 C41 C42 C43 0.1(3) . . . . ?
C38 C41 C42 C43 -174.31(19) . . . . ?
C41 C42 C43 C44 0.2(4) . . . . ?
C42 C43 C44 C45 -0.4(4) . . . . ?
C43 C44 C45 C46 0.3(3) . . . . ?
C42 C41 C46 C45 -0.1(3) . . . . ?
C38 C41 C46 C45 174.33(15) . . . . ?
C44 C45 C46 C41 -0.1(3) . . . . ?
C36 C37 C48 N56 -123.70(17) . . . . ?
C32 C37 C48 N56 62.0(2) . . . . ?
O31 Sc1 N51A C52A 177.7(2) . . . . ?
O11 Sc1 N51A C52A 44.4(2) . . . . ?
N1 Sc1 N51A C52A -65.6(2) . . . . ?
N56 Sc1 N51A C52A 93.1(2) . . . . ?
Si1 Sc1 N51A C52A -33.9(2) . . . . ?
O31 Sc1 N51A C53A -58.64(17) . . . . ?
O11 Sc1 N51A C53A 168.05(17) . . . . ?
N1 Sc1 N51A C53A 58.04(17) . . . . ?
N56 Sc1 N51A C53A -143.23(17) . . . . ?
Si1 Sc1 N51A C53A 89.77(17) . . . . ?
O31 Sc1 N51A C54A 56.13(13) . . . . ?
O11 Sc1 N51A C54A -77.18(15) . . . . ?
N1 Sc1 N51A C54A 172.81(13) . . . . ?
N56 Sc1 N51A C54A -28.46(13) . . . . ?
Si1 Sc1 N51A C54A -155.45(13) . . . . ?
C52A N51A C54A C55A -72.3(3) . . . . ?
C53A N51A C54A C55A 167.4(2) . . . . ?
Sc1 N51A C54A C55A 53.2(2) . . . . ?
N51A C54A C55A N56 -53.2(2) . . . . ?
C54A C55A N56 C48 -97.0(2) . . . . ?
C54A C55A N56 C28 143.52(18) . . . . ?
C54A C55A N56 Sc1 23.5(2) . . . . ?
C37 C48 N56 C55A 60.86(18) . . . . ?
C37 C48 N56 C28 179.80(14) . . . . ?
C37 C48 N56 Sc1 -63.23(15) . . . . ?
C17 C28 N56 C55A 165.70(15) . . . . ?
C17 C28 N56 C48 46.03(19) . . . . ?
C17 C28 N56 Sc1 -70.77(15) . . . . ?
O31 Sc1 N56 C55A -94.85(12) . . . . ?
O11 Sc1 N56 C55A 157.12(12) . . . . ?
N1 Sc1 N56 C55A 61.70(18) . . . . ?
N51A Sc1 N56 C55A 3.49(11) . . . . ?
Si1 Sc1 N56 C55A 79.77(12) . . . . ?
O31 Sc1 N56 C48 26.81(10) . . . . ?
O11 Sc1 N56 C48 -81.22(10) . . . . ?
N1 Sc1 N56 C48 -176.64(12) . . . . ?
N51A Sc1 N56 C48 125.15(11) . . . . ?
Si1 Sc1 N56 C48 -158.57(8) . . . . ?
O31 Sc1 N56 C28 144.80(10) . . . . ?
O11 Sc1 N56 C28 36.76(10) . . . . ?
N1 Sc1 N56 C28 -58.65(17) . . . . ?
N51A Sc1 N56 C28 -116.86(10) . . . . ?
Si1 Sc1 N56 C28 -40.58(11) . . . . ?


_database_code_depnum_ccdc_archive 'CCDC 1002397'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_MALIGCL

_audit_creation_date             2014-02-20T14:16:50-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C37 H43 Cl2 N O3'
_chemical_formula_sum            'C37 H43 Cl2 N O3'
_chemical_formula_weight         620.62
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/a'
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'

_cell_length_a                   12.5985(7)
_cell_length_b                   22.6950(11)
_cell_length_c                   12.9265(7)
_cell_angle_alpha                90
_cell_angle_beta                 110.847(2)
_cell_angle_gamma                90
_cell_volume                     3454.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3930
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      23.12
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1320
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_T_max  0.982


#----------------------------------------------------------------------------#
#                   SQUEEZE RESULTS                                          #
#----------------------------------------------------------------------------#

# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 86 8 ' '
2 0.500 0.000 1.000 86 8 ' '
_platon_squeeze_details          
;
;

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_number            29822
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             7913
_reflns_number_gt                4482
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
;
           WinGX publication routines (Farrugia, 2012),
           CRYSCAL (T. Roisnel, local program)
;

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0666P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7913
_refine_ls_number_parameters     401
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1521
_refine_ls_wR_factor_gt          0.1343
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.051

# End of res file
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.38656(15) 0.23772(8) 0.48916(14) 0.0301(4) Uani 1 1 d . . .
C2 C 0.4702(2) 0.25062(11) 0.4352(2) 0.0388(6) Uani 1 1 d . . .
H2A H 0.4476 0.2295 0.3635 0.047 Uiso 1 1 calc R . .
H2B H 0.5457 0.2357 0.4826 0.047 Uiso 1 1 calc R . .
C3 C 0.4787(2) 0.31517(12) 0.4155(2) 0.0482(7) Uani 1 1 d . . .
H3A H 0.5325 0.3216 0.3764 0.058 Uiso 1 1 calc R . .
H3B H 0.4035 0.3303 0.3679 0.058 Uiso 1 1 calc R . .
O4 O 0.51656(15) 0.34631(8) 0.51692(15) 0.0524(5) Uani 1 1 d . . .
C5 C 0.5184(3) 0.40880(13) 0.5007(3) 0.0840(11) Uani 1 1 d . . .
H5A H 0.5605 0.4175 0.4517 0.126 Uiso 1 1 calc R . .
H5B H 0.5555 0.4282 0.5722 0.126 Uiso 1 1 calc R . .
H5C H 0.4403 0.4234 0.467 0.126 Uiso 1 1 calc R . .
C11 C 0.44298(18) 0.23280(10) 0.61149(18) 0.0326(5) Uani 1 1 d . . .
H11A H 0.5095 0.2595 0.6363 0.039 Uiso 1 1 calc R . .
H11B H 0.4709 0.192 0.6305 0.039 Uiso 1 1 calc R . .
C12 C 0.36489(18) 0.24808(9) 0.67217(17) 0.0276(5) Uani 1 1 d . . .
C13 C 0.31405(18) 0.20440(10) 0.71496(17) 0.0313(5) Uani 1 1 d . . .
H13 H 0.3278 0.1642 0.7036 0.038 Uiso 1 1 calc R . .
C14 C 0.24399(18) 0.21810(10) 0.77367(18) 0.0317(5) Uani 1 1 d . . .
C15 C 0.22564(18) 0.27745(10) 0.78921(17) 0.0307(5) Uani 1 1 d . . .
H15 H 0.1782 0.2873 0.8296 0.037 Uiso 1 1 calc R . .
C16 C 0.27365(18) 0.32297(9) 0.74826(17) 0.0275(5) Uani 1 1 d . . .
C17 C 0.34426(18) 0.30697(9) 0.68913(17) 0.0273(5) Uani 1 1 d . . .
C18 C 0.1927(2) 0.17024(10) 0.8224(2) 0.0444(6) Uani 1 1 d . . .
H18A H 0.1939 0.1328 0.785 0.067 Uiso 1 1 calc R . .
H18B H 0.1141 0.1806 0.8122 0.067 Uiso 1 1 calc R . .
H18C H 0.2369 0.1663 0.9016 0.067 Uiso 1 1 calc R . .
O19 O 0.39298(13) 0.35194(7) 0.65132(13) 0.0344(4) Uani 1 1 d . . .
H19 H 0.428(2) 0.3381(11) 0.606(2) 0.052 Uiso 1 1 d . . .
C20 C 0.25846(18) 0.38797(9) 0.77094(17) 0.0289(5) Uani 1 1 d . . .
C21 C 0.37183(19) 0.41058(10) 0.85368(19) 0.0369(6) Uani 1 1 d . . .
H21A H 0.3972 0.3846 0.9184 0.055 Uiso 1 1 calc R . .
H21B H 0.3617 0.4506 0.8771 0.055 Uiso 1 1 calc R . .
H21C H 0.4289 0.411 0.8183 0.055 Uiso 1 1 calc R . .
C22 C 0.16776(19) 0.39721(10) 0.82428(19) 0.0361(6) Uani 1 1 d . . .
H22A H 0.0958 0.3796 0.777 0.054 Uiso 1 1 calc R . .
H22B H 0.1569 0.4395 0.8324 0.054 Uiso 1 1 calc R . .
H22C H 0.193 0.3784 0.8973 0.054 Uiso 1 1 calc R . .
C23 C 0.21869(18) 0.42302(9) 0.66231(18) 0.0294(5) Uani 1 1 d . . .
C24 C 0.1375(2) 0.39934(10) 0.56749(19) 0.0381(6) Uani 1 1 d . . .
H24 H 0.1099 0.3607 0.5707 0.046 Uiso 1 1 calc R . .
C25 C 0.0957(2) 0.43020(12) 0.4688(2) 0.0436(6) Uani 1 1 d . . .
H25 H 0.0402 0.413 0.4055 0.052 Uiso 1 1 calc R . .
C26 C 0.1357(2) 0.48600(11) 0.46367(19) 0.0376(6) Uani 1 1 d . . .
Cl1 Cl 0.08376(7) 0.52627(3) 0.34080(6) 0.0587(2) Uani 1 1 d . . .
C27 C 0.2155(2) 0.51076(11) 0.5550(2) 0.0453(7) Uani 1 1 d . . .
H27 H 0.2432 0.5493 0.5509 0.054 Uiso 1 1 calc R . .
C28 C 0.2560(2) 0.47943(10) 0.6538(2) 0.0405(6) Uani 1 1 d . . .
H28 H 0.3107 0.4972 0.7169 0.049 Uiso 1 1 calc R . .
C31 C 0.3204(2) 0.18392(10) 0.44665(18) 0.0340(5) Uani 1 1 d . . .
H31A H 0.2697 0.1766 0.4888 0.041 Uiso 1 1 calc R . .
H31B H 0.3731 0.1501 0.4595 0.041 Uiso 1 1 calc R . .
C32 C 0.24953(19) 0.18709(10) 0.32490(18) 0.0316(5) Uani 1 1 d . . .
C33 C 0.24458(19) 0.13883(10) 0.25637(19) 0.0348(6) Uani 1 1 d . . .
H33 H 0.2883 0.1048 0.2869 0.042 Uiso 1 1 calc R . .
C34 C 0.17740(19) 0.13925(10) 0.14468(18) 0.0341(6) Uani 1 1 d . . .
C35 C 0.11923(19) 0.19104(10) 0.10202(19) 0.0348(6) Uani 1 1 d . . .
H35 H 0.0738 0.1922 0.0256 0.042 Uiso 1 1 calc R . .
C36 C 0.12407(18) 0.24162(10) 0.16578(18) 0.0304(5) Uani 1 1 d . . .
C37 C 0.18830(18) 0.23765(10) 0.27963(18) 0.0294(5) Uani 1 1 d . . .
C38 C 0.1690(2) 0.08618(10) 0.0726(2) 0.0448(6) Uani 1 1 d . . .
H38A H 0.2396 0.0635 0.1012 0.067 Uiso 1 1 calc R . .
H38B H 0.1567 0.099 -0.0032 0.067 Uiso 1 1 calc R . .
H38C H 0.1052 0.0615 0.0727 0.067 Uiso 1 1 calc R . .
O39 O 0.19080(13) 0.28533(7) 0.34547(13) 0.0340(4) Uani 1 1 d . . .
H39 H 0.246(2) 0.2817(11) 0.400(2) 0.051 Uiso 1 1 d . . .
C40 C 0.06908(18) 0.30002(10) 0.11508(18) 0.0327(5) Uani 1 1 d . . .
C41 C -0.02379(19) 0.31770(11) 0.1614(2) 0.0392(6) Uani 1 1 d . . .
H41A H 0.0113 0.326 0.2407 0.059 Uiso 1 1 calc R . .
H41B H -0.0783 0.2853 0.15 0.059 Uiso 1 1 calc R . .
H41C H -0.0634 0.353 0.1229 0.059 Uiso 1 1 calc R . .
C42 C 0.0113(2) 0.29650(11) -0.01151(19) 0.0429(6) Uani 1 1 d . . .
H42A H -0.0179 0.3355 -0.0407 0.064 Uiso 1 1 calc R . .
H42B H -0.0517 0.2683 -0.0304 0.064 Uiso 1 1 calc R . .
H42C H 0.0667 0.2835 -0.0441 0.064 Uiso 1 1 calc R . .
C43 C 0.16365(18) 0.34687(10) 0.13945(18) 0.0312(5) Uani 1 1 d . . .
C44 C 0.26347(18) 0.33304(10) 0.12187(18) 0.0330(5) Uani 1 1 d . . .
H44 H 0.2727 0.2947 0.097 0.04 Uiso 1 1 calc R . .
C45 C 0.35000(19) 0.37422(11) 0.13995(19) 0.0380(6) Uani 1 1 d . . .
H45 H 0.4181 0.3639 0.1286 0.046 Uiso 1 1 calc R . .
C46 C 0.3359(2) 0.42955(12) 0.1742(2) 0.0501(7) Uani 1 1 d . . .
Cl2 Cl 0.44322(7) 0.48202(4) 0.19757(8) 0.0792(3) Uani 1 1 d . . .
C47 C 0.2388(3) 0.44438(13) 0.1926(3) 0.0685(9) Uani 1 1 d . . .
H47 H 0.2299 0.483 0.2168 0.082 Uiso 1 1 calc R . .
C48 C 0.1537(2) 0.40295(12) 0.1760(3) 0.0551(8) Uani 1 1 d . . .
H48 H 0.087 0.4134 0.19 0.066 Uiso 1 1 calc R . .





#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C31 1.470(3) . ?
N1 C2 1.486(3) . ?
N1 C11 1.489(3) . ?
C2 C3 1.497(3) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 O4 1.415(3) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
O4 C5 1.435(3) . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C11 C12 1.501(3) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 C17 1.394(3) . ?
C12 C13 1.397(3) . ?
C13 C14 1.389(3) . ?
C13 H13 0.95 . ?
C14 C15 1.393(3) . ?
C14 C18 1.511(3) . ?
C15 C16 1.393(3) . ?
C15 H15 0.95 . ?
C16 C17 1.411(3) . ?
C16 C20 1.529(3) . ?
C17 O19 1.368(2) . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
O19 H19 0.91(3) . ?
C20 C23 1.535(3) . ?
C20 C21 1.536(3) . ?
C20 C22 1.545(3) . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 C28 1.382(3) . ?
C23 C24 1.395(3) . ?
C24 C25 1.385(3) . ?
C24 H24 0.95 . ?
C25 C26 1.373(3) . ?
C25 H25 0.95 . ?
C26 C27 1.370(3) . ?
C26 Cl1 1.745(2) . ?
C27 C28 1.390(3) . ?
C27 H27 0.95 . ?
C28 H28 0.95 . ?
C31 C32 1.510(3) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C32 C37 1.390(3) . ?
C32 C33 1.396(3) . ?
C33 C34 1.390(3) . ?
C33 H33 0.95 . ?
C34 C35 1.391(3) . ?
C34 C38 1.503(3) . ?
C35 C36 1.402(3) . ?
C35 H35 0.95 . ?
C36 C37 1.408(3) . ?
C36 C40 1.531(3) . ?
C37 O39 1.370(3) . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
O39 H39 0.80(3) . ?
C40 C42 1.538(3) . ?
C40 C43 1.543(3) . ?
C40 C41 1.545(3) . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43 C48 1.379(3) . ?
C43 C44 1.391(3) . ?
C44 C45 1.391(3) . ?
C44 H44 0.95 . ?
C45 C46 1.364(3) . ?
C45 H45 0.95 . ?
C46 C47 1.368(4) . ?
C46 Cl2 1.746(3) . ?
C47 C48 1.384(4) . ?
C47 H47 0.95 . ?
C48 H48 0.95 . ?


loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C31 N1 C2 113.01(17) . . ?
C31 N1 C11 109.12(17) . . ?
C2 N1 C11 111.29(17) . . ?
N1 C2 C3 112.24(18) . . ?
N1 C2 H2A 109.2 . . ?
C3 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
C3 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
O4 C3 C2 110.6(2) . . ?
O4 C3 H3A 109.5 . . ?
C2 C3 H3A 109.5 . . ?
O4 C3 H3B 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C3 O4 C5 112.1(2) . . ?
O4 C5 H5A 109.5 . . ?
O4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C11 C12 112.56(17) . . ?
N1 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
N1 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C17 C12 C13 118.74(19) . . ?
C17 C12 C11 119.82(19) . . ?
C13 C12 C11 121.42(19) . . ?
C14 C13 C12 121.8(2) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C15 117.8(2) . . ?
C13 C14 C18 121.1(2) . . ?
C15 C14 C18 121.2(2) . . ?
C14 C15 C16 123.0(2) . . ?
C14 C15 H15 118.5 . . ?
C16 C15 H15 118.5 . . ?
C15 C16 C17 117.23(19) . . ?
C15 C16 C20 122.79(19) . . ?
C17 C16 C20 119.88(18) . . ?
O19 C17 C12 121.79(19) . . ?
O19 C17 C16 116.81(18) . . ?
C12 C17 C16 121.38(19) . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 O19 H19 111.0(16) . . ?
C16 C20 C23 110.30(17) . . ?
C16 C20 C21 107.87(17) . . ?
C23 C20 C21 112.58(18) . . ?
C16 C20 C22 112.30(17) . . ?
C23 C20 C22 106.59(17) . . ?
C21 C20 C22 107.22(18) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 116.8(2) . . ?
C28 C23 C20 122.9(2) . . ?
C24 C23 C20 120.21(19) . . ?
C25 C24 C23 122.3(2) . . ?
C25 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C26 C25 C24 119.0(2) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C27 C26 C25 120.4(2) . . ?
C27 C26 Cl1 119.50(19) . . ?
C25 C26 Cl1 120.09(19) . . ?
C26 C27 C28 119.9(2) . . ?
C26 C27 H27 120 . . ?
C28 C27 H27 120 . . ?
C23 C28 C27 121.5(2) . . ?
C23 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
N1 C31 C32 113.34(18) . . ?
N1 C31 H31A 108.9 . . ?
C32 C31 H31A 108.9 . . ?
N1 C31 H31B 108.9 . . ?
C32 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C37 C32 C33 119.2(2) . . ?
C37 C32 C31 120.8(2) . . ?
C33 C32 C31 120.0(2) . . ?
C34 C33 C32 121.8(2) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 117.2(2) . . ?
C33 C34 C38 121.4(2) . . ?
C35 C34 C38 121.4(2) . . ?
C34 C35 C36 123.5(2) . . ?
C34 C35 H35 118.2 . . ?
C36 C35 H35 118.2 . . ?
C35 C36 C37 116.8(2) . . ?
C35 C36 C40 122.6(2) . . ?
C37 C36 C40 120.5(2) . . ?
O39 C37 C32 120.2(2) . . ?
O39 C37 C36 118.5(2) . . ?
C32 C37 C36 121.3(2) . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 O39 H39 106.8(19) . . ?
C36 C40 C42 112.41(19) . . ?
C36 C40 C43 108.07(17) . . ?
C42 C40 C43 106.95(18) . . ?
C36 C40 C41 110.40(17) . . ?
C42 C40 C41 106.79(18) . . ?
C43 C40 C41 112.22(18) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 C43 C44 117.5(2) . . ?
C48 C43 C40 123.2(2) . . ?
C44 C43 C40 119.2(2) . . ?
C43 C44 C45 121.4(2) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 H44 119.3 . . ?
C46 C45 C44 119.2(2) . . ?
C46 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
C45 C46 C47 120.7(2) . . ?
C45 C46 Cl2 120.1(2) . . ?
C47 C46 Cl2 119.2(2) . . ?
C46 C47 C48 119.8(3) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C43 C48 C47 121.4(2) . . ?
C43 C48 H48 119.3 . . ?
C47 C48 H48 119.3 . . ?


loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C31 N1 C2 C3 141.5(2) . . . . ?
C11 N1 C2 C3 -95.3(2) . . . . ?
N1 C2 C3 O4 61.8(3) . . . . ?
C2 C3 O4 C5 -176.1(2) . . . . ?
C31 N1 C11 C12 -81.5(2) . . . . ?
C2 N1 C11 C12 153.08(18) . . . . ?
N1 C11 C12 C17 -79.9(2) . . . . ?
N1 C11 C12 C13 101.8(2) . . . . ?
C17 C12 C13 C14 -0.1(3) . . . . ?
C11 C12 C13 C14 178.3(2) . . . . ?
C12 C13 C14 C15 -0.1(3) . . . . ?
C12 C13 C14 C18 -178.1(2) . . . . ?
C13 C14 C15 C16 0.3(3) . . . . ?
C18 C14 C15 C16 178.3(2) . . . . ?
C14 C15 C16 C17 -0.3(3) . . . . ?
C14 C15 C16 C20 -176.6(2) . . . . ?
C13 C12 C17 O19 178.75(19) . . . . ?
C11 C12 C17 O19 0.3(3) . . . . ?
C13 C12 C17 C16 0.0(3) . . . . ?
C11 C12 C17 C16 -178.36(19) . . . . ?
C15 C16 C17 O19 -178.62(18) . . . . ?
C20 C16 C17 O19 -2.3(3) . . . . ?
C15 C16 C17 C12 0.1(3) . . . . ?
C20 C16 C17 C12 176.48(19) . . . . ?
C15 C16 C20 C23 -129.3(2) . . . . ?
C17 C16 C20 C23 54.6(2) . . . . ?
C15 C16 C20 C21 107.4(2) . . . . ?
C17 C16 C20 C21 -68.8(2) . . . . ?
C15 C16 C20 C22 -10.6(3) . . . . ?
C17 C16 C20 C22 173.29(19) . . . . ?
C16 C20 C23 C28 -142.0(2) . . . . ?
C21 C20 C23 C28 -21.5(3) . . . . ?
C22 C20 C23 C28 95.8(2) . . . . ?
C16 C20 C23 C24 41.0(3) . . . . ?
C21 C20 C23 C24 161.5(2) . . . . ?
C22 C20 C23 C24 -81.2(2) . . . . ?
C28 C23 C24 C25 0.2(3) . . . . ?
C20 C23 C24 C25 177.4(2) . . . . ?
C23 C24 C25 C26 0.2(4) . . . . ?
C24 C25 C26 C27 -0.2(4) . . . . ?
C24 C25 C26 Cl1 -179.40(18) . . . . ?
C25 C26 C27 C28 -0.3(4) . . . . ?
Cl1 C26 C27 C28 178.90(19) . . . . ?
C24 C23 C28 C27 -0.7(3) . . . . ?
C20 C23 C28 C27 -177.9(2) . . . . ?
C26 C27 C28 C23 0.8(4) . . . . ?
C2 N1 C31 C32 -61.8(2) . . . . ?
C11 N1 C31 C32 173.79(18) . . . . ?
N1 C31 C32 C37 -43.2(3) . . . . ?
N1 C31 C32 C33 137.0(2) . . . . ?
C37 C32 C33 C34 -2.0(3) . . . . ?
C31 C32 C33 C34 177.8(2) . . . . ?
C32 C33 C34 C35 3.2(3) . . . . ?
C32 C33 C34 C38 -177.5(2) . . . . ?
C33 C34 C35 C36 -0.9(3) . . . . ?
C38 C34 C35 C36 179.9(2) . . . . ?
C34 C35 C36 C37 -2.6(3) . . . . ?
C34 C35 C36 C40 173.7(2) . . . . ?
C33 C32 C37 O39 179.25(19) . . . . ?
C31 C32 C37 O39 -0.5(3) . . . . ?
C33 C32 C37 C36 -1.7(3) . . . . ?
C31 C32 C37 C36 178.5(2) . . . . ?
C35 C36 C37 O39 -177.09(18) . . . . ?
C40 C36 C37 O39 6.5(3) . . . . ?
C35 C36 C37 C32 3.9(3) . . . . ?
C40 C36 C37 C32 -172.53(19) . . . . ?
C35 C36 C40 C42 -1.0(3) . . . . ?
C37 C36 C40 C42 175.19(19) . . . . ?
C35 C36 C40 C43 -118.8(2) . . . . ?
C37 C36 C40 C43 57.4(2) . . . . ?
C35 C36 C40 C41 118.1(2) . . . . ?
C37 C36 C40 C41 -65.7(3) . . . . ?
C36 C40 C43 C48 -135.3(2) . . . . ?
C42 C40 C43 C48 103.4(3) . . . . ?
C41 C40 C43 C48 -13.3(3) . . . . ?
C36 C40 C43 C44 46.2(3) . . . . ?
C42 C40 C43 C44 -75.1(2) . . . . ?
C41 C40 C43 C44 168.1(2) . . . . ?
C48 C43 C44 C45 -0.2(3) . . . . ?
C40 C43 C44 C45 178.4(2) . . . . ?
C43 C44 C45 C46 -0.9(3) . . . . ?
C44 C45 C46 C47 1.1(4) . . . . ?
C44 C45 C46 Cl2 179.97(18) . . . . ?
C45 C46 C47 C48 -0.2(5) . . . . ?
Cl2 C46 C47 C48 -179.1(2) . . . . ?
C44 C43 C48 C47 1.2(4) . . . . ?
C40 C43 C48 C47 -177.4(3) . . . . ?
C46 C47 C48 C43 -0.9(5) . . . . ?


loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O19 H19 O4 0.91(3) 1.87(3) 2.717(2) 154(2) .
O19 H19 N1 0.91(3) 2.68(3) 3.317(2) 127.8(19) .
O39 H39 N1 0.80(3) 2.00(3) 2.728(2) 151(3) .


#----------------------------------------------------------------------------#
# END OF CIF FILE FOR MALIGCL                                                #
#----------------------------------------------------------------------------#
_database_code_depnum_ccdc_archive 'CCDC 1002398'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_YC272

_audit_creation_date             2013-04-22T16:04:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C57 H73 N2 O3 Sc Si2'
_chemical_formula_sum            'C57 H73 N2 O3 Sc Si2'
_chemical_formula_weight         935.31
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.9067(6)
_cell_length_b                   11.2217(4)
_cell_length_c                   26.2238(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.3950(10)
_cell_angle_gamma                90
_cell_volume                     5267.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9912
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      27.08
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2008
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_T_max  0.944


#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_number            45053
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             12060
_reflns_number_gt                9276
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
;
           WinGX publication routines (Farrugia, 2012),
           CRYSCAL (T. Roisnel, local program)
;

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0470P)²+2.6522P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         12060
_refine_ls_number_parameters     605
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1117
_refine_ls_wR_factor_gt          0.102
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.053

# End of res file
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.256222(17) 0.20246(3) 0.498750(11) 0.01604(8) Uani 1 1 d . . .
Si1 Si 0.12689(3) 0.39377(5) 0.439856(19) 0.02480(12) Uani 1 1 d . . .
H1 H 0.0558(13) 0.335(2) 0.4462(9) 0.05 Uiso 1 1 d . . .
Si2 Si 0.24461(3) 0.24088(5) 0.389466(18) 0.02482(12) Uani 1 1 d . . .
H2 H 0.2978(13) 0.156(2) 0.4152(9) 0.05 Uiso 1 1 d . . .
N1 N 0.19732(8) 0.29118(13) 0.44041(5) 0.0207(3) Uani 1 1 d . . .
C2 C 0.13847(13) 0.5054(2) 0.49182(8) 0.0417(6) Uani 1 1 d . . .
H2A H 0.1466 0.4642 0.5244 0.063 Uiso 1 1 calc R . .
H2B H 0.0934 0.5546 0.4934 0.063 Uiso 1 1 calc R . .
H2C H 0.1816 0.5562 0.485 0.063 Uiso 1 1 calc R . .
C3 C 0.11746(14) 0.4759(2) 0.37830(8) 0.0429(6) Uani 1 1 d . . .
H3A H 0.1611 0.5275 0.3741 0.064 Uiso 1 1 calc R . .
H3B H 0.0721 0.5247 0.3783 0.064 Uiso 1 1 calc R . .
H3C H 0.1143 0.4188 0.3501 0.064 Uiso 1 1 calc R . .
C4 C 0.30351(13) 0.3522(2) 0.35655(9) 0.0446(6) Uani 1 1 d . . .
H4A H 0.2714 0.4065 0.3366 0.067 Uiso 1 1 calc R . .
H4B H 0.3375 0.311 0.3338 0.067 Uiso 1 1 calc R . .
H4C H 0.3326 0.3979 0.382 0.067 Uiso 1 1 calc R . .
C5 C 0.19039(13) 0.1524(2) 0.34137(8) 0.0444(6) Uani 1 1 d . . .
H5A H 0.1619 0.0906 0.3587 0.067 Uiso 1 1 calc R . .
H5B H 0.2248 0.1151 0.3176 0.067 Uiso 1 1 calc R . .
H5C H 0.156 0.2051 0.3224 0.067 Uiso 1 1 calc R . .
C11 C 0.11915(10) 0.02213(19) 0.47208(8) 0.0307(4) Uani 1 1 d . . .
H11A H 0.1059 -0.0305 0.4434 0.046 Uiso 1 1 calc R . .
H11B H 0.0984 0.1017 0.4657 0.046 Uiso 1 1 calc R . .
H11C H 0.0987 -0.0102 0.5035 0.046 Uiso 1 1 calc R . .
O12 O 0.19949(6) 0.03010(11) 0.47744(5) 0.0226(3) Uani 1 1 d . . .
C13 C 0.23399(10) -0.08355(17) 0.48747(7) 0.0246(4) Uani 1 1 d . . .
H13A H 0.2259 -0.1375 0.458 0.03 Uiso 1 1 calc R . .
H13B H 0.2121 -0.1209 0.5179 0.03 Uiso 1 1 calc R . .
C14 C 0.31710(10) -0.06158(16) 0.49662(7) 0.0245(4) Uani 1 1 d . . .
H14A H 0.3396 -0.1318 0.514 0.029 Uiso 1 1 calc R . .
H14B H 0.3415 -0.0522 0.4634 0.029 Uiso 1 1 calc R . .
N15 N 0.33168(7) 0.04651(12) 0.52824(5) 0.0166(3) Uani 1 1 d . . .
O21 O 0.34684(6) 0.29758(11) 0.50678(4) 0.0190(3) Uani 1 1 d . . .
C22 C 0.40240(9) 0.29572(15) 0.54223(6) 0.0168(3) Uani 1 1 d . . .
C23 C 0.43802(9) 0.18599(15) 0.55274(6) 0.0168(3) Uani 1 1 d . . .
C24 C 0.49526(9) 0.17997(16) 0.58940(6) 0.0186(4) Uani 1 1 d . . .
H24 H 0.5196 0.106 0.5956 0.022 Uiso 1 1 calc R . .
C25 C 0.51770(9) 0.28000(15) 0.61717(6) 0.0182(3) Uani 1 1 d . . .
C26 C 0.48107(9) 0.38718(16) 0.60652(6) 0.0188(4) Uani 1 1 d . . .
H26 H 0.4958 0.4559 0.6254 0.023 Uiso 1 1 calc R . .
C27 C 0.42384(9) 0.39884(15) 0.56961(6) 0.0167(3) Uani 1 1 d . . .
C28 C 0.41344(9) 0.07592(15) 0.52403(6) 0.0185(3) Uani 1 1 d . . .
H28A H 0.4431 0.0073 0.5369 0.022 Uiso 1 1 calc R . .
H28B H 0.4248 0.0866 0.4876 0.022 Uiso 1 1 calc R . .
C29 C 0.58262(9) 0.27114(16) 0.65644(7) 0.0202(4) Uani 1 1 d . . .
C30 C 0.65588(10) 0.27567(19) 0.62704(8) 0.0292(4) Uani 1 1 d . . .
H30A H 0.6983 0.2785 0.6513 0.044 Uiso 1 1 calc R . .
H30B H 0.6562 0.347 0.6055 0.044 Uiso 1 1 calc R . .
H30C H 0.6598 0.2045 0.6056 0.044 Uiso 1 1 calc R . .
C31 C 0.58320(11) 0.37647(17) 0.69426(7) 0.0276(4) Uani 1 1 d . . .
H31A H 0.5347 0.3815 0.7106 0.041 Uiso 1 1 calc R . .
H31B H 0.5928 0.4507 0.6759 0.041 Uiso 1 1 calc R . .
H31C H 0.6225 0.364 0.7204 0.041 Uiso 1 1 calc R . .
C32 C 0.57544(10) 0.15745(16) 0.68845(6) 0.0204(4) Uani 1 1 d . . .
C33 C 0.50694(11) 0.12926(17) 0.70940(7) 0.0261(4) Uani 1 1 d . . .
H33 H 0.4646 0.1775 0.7014 0.031 Uiso 1 1 calc R . .
C34 C 0.49910(12) 0.03244(18) 0.74166(7) 0.0327(5) Uani 1 1 d . . .
H34 H 0.4518 0.015 0.7556 0.039 Uiso 1 1 calc R . .
C35 C 0.56010(13) -0.03882(18) 0.75358(7) 0.0353(5) Uani 1 1 d . . .
H35 H 0.5551 -0.105 0.7758 0.042 Uiso 1 1 calc R . .
C36 C 0.62762(13) -0.01311(19) 0.73306(8) 0.0389(5) Uani 1 1 d . . .
H36 H 0.6696 -0.0621 0.741 0.047 Uiso 1 1 calc R . .
C37 C 0.63561(11) 0.08386(18) 0.70075(7) 0.0304(4) Uani 1 1 d . . .
H37 H 0.683 0.1001 0.6868 0.036 Uiso 1 1 calc R . .
C38 C 0.38016(9) 0.51725(16) 0.56312(7) 0.0200(4) Uani 1 1 d . . .
C39 C 0.30219(10) 0.49603(18) 0.58476(8) 0.0312(5) Uani 1 1 d . . .
H39A H 0.3071 0.4747 0.6209 0.047 Uiso 1 1 calc R . .
H39B H 0.2774 0.431 0.566 0.047 Uiso 1 1 calc R . .
H39C H 0.2723 0.5689 0.5812 0.047 Uiso 1 1 calc R . .
C40 C 0.37066(12) 0.55416(17) 0.50654(7) 0.0304(4) Uani 1 1 d . . .
H40A H 0.3441 0.6304 0.5043 0.046 Uiso 1 1 calc R . .
H40B H 0.3419 0.493 0.488 0.046 Uiso 1 1 calc R . .
H40C H 0.4199 0.5625 0.4915 0.046 Uiso 1 1 calc R . .
C41 C 0.41951(9) 0.62111(15) 0.59077(6) 0.0199(4) Uani 1 1 d . . .
C42 C 0.39007(11) 0.67859(17) 0.63265(7) 0.0260(4) Uani 1 1 d . . .
H42 H 0.3444 0.6512 0.6461 0.031 Uiso 1 1 calc R . .
C43 C 0.42630(12) 0.77569(18) 0.65535(8) 0.0342(5) Uani 1 1 d . . .
H43 H 0.405 0.8137 0.6839 0.041 Uiso 1 1 calc R . .
C44 C 0.49269(12) 0.81680(18) 0.63665(8) 0.0344(5) Uani 1 1 d . . .
H44 H 0.5171 0.8835 0.6519 0.041 Uiso 1 1 calc R . .
C45 C 0.52311(11) 0.75994(18) 0.59562(8) 0.0320(5) Uani 1 1 d . . .
H45 H 0.5693 0.787 0.5828 0.038 Uiso 1 1 calc R . .
C46 C 0.48742(10) 0.66398(17) 0.57285(7) 0.0264(4) Uani 1 1 d . . .
H46 H 0.5094 0.6263 0.5444 0.032 Uiso 1 1 calc R . .
O51 O 0.21046(6) 0.21016(10) 0.56618(4) 0.0188(3) Uani 1 1 d . . .
C52 C 0.18625(9) 0.11373(15) 0.59164(6) 0.0166(3) Uani 1 1 d . . .
C53 C 0.23411(9) 0.01398(15) 0.59664(6) 0.0165(3) Uani 1 1 d . . .
C54 C 0.20800(9) -0.09113(15) 0.61733(6) 0.0181(3) Uani 1 1 d . . .
H54 H 0.2412 -0.1567 0.6215 0.022 Uiso 1 1 calc R . .
C55 C 0.13403(9) -0.10299(15) 0.63223(6) 0.0172(3) Uani 1 1 d . . .
C56 C 0.08982(9) -0.00105(15) 0.63051(6) 0.0174(3) Uani 1 1 d . . .
H56 H 0.0399 -0.0068 0.6418 0.021 Uiso 1 1 calc R . .
C57 C 0.11483(9) 0.10939(15) 0.61306(6) 0.0164(3) Uani 1 1 d . . .
C58 C 0.31560(9) 0.02567(16) 0.58346(6) 0.0189(4) Uani 1 1 d . . .
H58A H 0.3373 0.0925 0.6035 0.023 Uiso 1 1 calc R . .
H58B H 0.3418 -0.0479 0.5945 0.023 Uiso 1 1 calc R . .
C59 C 0.10407(9) -0.22481(15) 0.64841(7) 0.0193(4) Uani 1 1 d . . .
C60 C 0.10655(11) -0.30704(17) 0.60109(8) 0.0293(4) Uani 1 1 d . . .
H60A H 0.1585 -0.3175 0.591 0.044 Uiso 1 1 calc R . .
H60B H 0.0777 -0.2709 0.5729 0.044 Uiso 1 1 calc R . .
H60C H 0.0851 -0.3848 0.6094 0.044 Uiso 1 1 calc R . .
C61 C 0.02192(10) -0.21918(17) 0.66423(7) 0.0249(4) Uani 1 1 d . . .
H61A H 0.0056 -0.2985 0.6749 0.037 Uiso 1 1 calc R . .
H61B H -0.0093 -0.1924 0.6352 0.037 Uiso 1 1 calc R . .
H61C H 0.0171 -0.1631 0.6926 0.037 Uiso 1 1 calc R . .
C62 C 0.15071(10) -0.27368(17) 0.69308(7) 0.0262(4) Uani 1 1 d . . .
C63 C 0.15870(13) -0.2067(2) 0.73688(8) 0.0412(5) Uani 1 1 d . . .
H63 H 0.1368 -0.1297 0.7386 0.049 Uiso 1 1 calc R . .
C64 C 0.19968(15) -0.2528(3) 0.77947(10) 0.0572(7) Uani 1 1 d . . .
H64 H 0.2045 -0.2073 0.8099 0.069 Uiso 1 1 calc R . .
C65 C 0.23197(15) -0.3622(3) 0.77666(10) 0.0557(7) Uani 1 1 d . . .
H65 H 0.2599 -0.3922 0.8051 0.067 Uiso 1 1 calc R . .
C66 C 0.22481(14) -0.4295(3) 0.73344(11) 0.0559(7) Uani 1 1 d . . .
H66 H 0.2475 -0.506 0.7319 0.067 Uiso 1 1 calc R . .
C67 C 0.18435(11) -0.38579(19) 0.69188(9) 0.0364(5) Uani 1 1 d . . .
H67 H 0.1794 -0.433 0.6619 0.044 Uiso 1 1 calc R . .
C68 C 0.06422(9) 0.22073(15) 0.61631(6) 0.0194(4) Uani 1 1 d . . .
C69 C 0.10851(10) 0.32771(16) 0.63860(7) 0.0255(4) Uani 1 1 d . . .
H69A H 0.0747 0.3954 0.643 0.038 Uiso 1 1 calc R . .
H69B H 0.148 0.3501 0.6152 0.038 Uiso 1 1 calc R . .
H69C H 0.131 0.3055 0.6717 0.038 Uiso 1 1 calc R . .
C70 C 0.03632(11) 0.25300(18) 0.56221(7) 0.0269(4) Uani 1 1 d . . .
H70A H 0.0058 0.1876 0.5483 0.04 Uiso 1 1 calc R . .
H70B H 0.0792 0.2662 0.5404 0.04 Uiso 1 1 calc R . .
H70C H 0.0062 0.3258 0.5634 0.04 Uiso 1 1 calc R . .
C71 C -0.00035(10) 0.19674(15) 0.65222(7) 0.0205(4) Uani 1 1 d . . .
C72 C -0.07491(10) 0.20189(17) 0.63635(8) 0.0262(4) Uani 1 1 d . . .
H72 H -0.0871 0.2229 0.6021 0.031 Uiso 1 1 calc R . .
C73 C -0.13191(11) 0.17684(19) 0.66977(9) 0.0375(5) Uani 1 1 d . . .
H73 H -0.1824 0.1806 0.6579 0.045 Uiso 1 1 calc R . .
C74 C -0.11617(13) 0.14670(19) 0.71976(9) 0.0396(5) Uani 1 1 d . . .
H74 H -0.1553 0.1279 0.7423 0.047 Uiso 1 1 calc R . .
C75 C -0.04237(13) 0.14428(18) 0.73663(8) 0.0342(5) Uani 1 1 d . . .
H75 H -0.0307 0.1255 0.7713 0.041 Uiso 1 1 calc R . .
C76 C 0.01471(11) 0.16892(16) 0.70353(7) 0.0261(4) Uani 1 1 d . . .
H76 H 0.065 0.1669 0.7159 0.031 Uiso 1 1 calc R . .





#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 O21 1.9494(12) . ?
Sc1 O51 1.9689(12) . ?
Sc1 N1 2.0894(14) . ?
Sc1 O12 2.2490(12) . ?
Sc1 N15 2.3313(14) . ?
Sc1 Si2 2.9005(6) . ?
Sc1 H2 2.39(2) . ?
Si1 N1 1.7074(16) . ?
Si1 C2 1.859(2) . ?
Si1 C3 1.863(2) . ?
Si1 H1 1.45(2) . ?
Si2 N1 1.6958(15) . ?
Si2 C5 1.860(2) . ?
Si2 C4 1.861(2) . ?
Si2 H2 1.50(2) . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C11 O12 1.445(2) . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
O12 C13 1.439(2) . ?
C13 C14 1.522(2) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 N15 1.489(2) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
N15 C58 1.502(2) . ?
N15 C28 1.507(2) . ?
O21 C22 1.3451(19) . ?
C22 C27 1.410(2) . ?
C22 C23 1.411(2) . ?
C23 C24 1.390(2) . ?
C23 C28 1.507(2) . ?
C24 C25 1.392(2) . ?
C24 H24 0.95 . ?
C25 C26 1.395(2) . ?
C25 C29 1.537(2) . ?
C26 C27 1.399(2) . ?
C26 H26 0.95 . ?
C27 C38 1.549(2) . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
C29 C32 1.534(2) . ?
C29 C30 1.539(2) . ?
C29 C31 1.543(2) . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 C37 1.389(3) . ?
C32 C33 1.392(3) . ?
C33 C34 1.386(3) . ?
C33 H33 0.95 . ?
C34 C35 1.384(3) . ?
C34 H34 0.95 . ?
C35 C36 1.366(3) . ?
C35 H35 0.95 . ?
C36 C37 1.389(3) . ?
C36 H36 0.95 . ?
C37 H37 0.95 . ?
C38 C41 1.535(2) . ?
C38 C39 1.538(2) . ?
C38 C40 1.546(2) . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 C42 1.389(3) . ?
C41 C46 1.400(3) . ?
C42 C43 1.394(3) . ?
C42 H42 0.95 . ?
C43 C44 1.377(3) . ?
C43 H43 0.95 . ?
C44 C45 1.375(3) . ?
C44 H44 0.95 . ?
C45 C46 1.381(3) . ?
C45 H45 0.95 . ?
C46 H46 0.95 . ?
O51 C52 1.349(2) . ?
C52 C57 1.410(2) . ?
C52 C53 1.414(2) . ?
C53 C54 1.384(2) . ?
C53 C58 1.513(2) . ?
C54 C55 1.396(2) . ?
C54 H54 0.95 . ?
C55 C56 1.391(2) . ?
C55 C59 1.532(2) . ?
C56 C57 1.399(2) . ?
C56 H56 0.95 . ?
C57 C68 1.547(2) . ?
C58 H58A 0.99 . ?
C58 H58B 0.99 . ?
C59 C62 1.524(2) . ?
C59 C61 1.539(2) . ?
C59 C60 1.548(3) . ?
C60 H60A 0.98 . ?
C60 H60B 0.98 . ?
C60 H60C 0.98 . ?
C61 H61A 0.98 . ?
C61 H61B 0.98 . ?
C61 H61C 0.98 . ?
C62 C63 1.378(3) . ?
C62 C67 1.396(3) . ?
C63 C64 1.419(3) . ?
C63 H63 0.95 . ?
C64 C65 1.360(4) . ?
C64 H64 0.95 . ?
C65 C66 1.365(4) . ?
C65 H65 0.95 . ?
C66 C67 1.384(3) . ?
C66 H66 0.95 . ?
C67 H67 0.95 . ?
C68 C71 1.533(2) . ?
C68 C70 1.536(2) . ?
C68 C69 1.546(2) . ?
C69 H69A 0.98 . ?
C69 H69B 0.98 . ?
C69 H69C 0.98 . ?
C70 H70A 0.98 . ?
C70 H70B 0.98 . ?
C70 H70C 0.98 . ?
C71 C72 1.390(3) . ?
C71 C76 1.401(3) . ?
C72 C73 1.390(3) . ?
C72 H72 0.95 . ?
C73 C74 1.377(3) . ?
C73 H73 0.95 . ?
C74 C75 1.384(3) . ?
C74 H74 0.95 . ?
C75 C76 1.385(3) . ?
C75 H75 0.95 . ?
C76 H76 0.95 . ?


loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O21 Sc1 O51 104.03(5) . . ?
O21 Sc1 N1 102.84(5) . . ?
O51 Sc1 N1 115.03(5) . . ?
O21 Sc1 O12 150.18(5) . . ?
O51 Sc1 O12 93.76(5) . . ?
N1 Sc1 O12 90.62(5) . . ?
O21 Sc1 N15 84.32(5) . . ?
O51 Sc1 N15 89.17(5) . . ?
N1 Sc1 N15 151.48(5) . . ?
O12 Sc1 N15 72.03(5) . . ?
O21 Sc1 Si2 93.72(4) . . ?
O51 Sc1 Si2 149.26(4) . . ?
N1 Sc1 Si2 35.21(4) . . ?
O12 Sc1 Si2 82.02(3) . . ?
N15 Sc1 Si2 117.79(4) . . ?
O21 Sc1 H2 86.7(6) . . ?
O51 Sc1 H2 168.2(6) . . ?
N1 Sc1 H2 66.2(6) . . ?
O12 Sc1 H2 74.5(6) . . ?
N15 Sc1 H2 87.0(6) . . ?
Si2 Sc1 H2 31.0(6) . . ?
N1 Si1 C2 112.27(9) . . ?
N1 Si1 C3 113.10(9) . . ?
C2 Si1 C3 107.94(11) . . ?
N1 Si1 H1 110.0(9) . . ?
C2 Si1 H1 107.8(9) . . ?
C3 Si1 H1 105.4(9) . . ?
N1 Si2 C5 116.71(9) . . ?
N1 Si2 C4 116.20(10) . . ?
C5 Si2 C4 109.64(11) . . ?
N1 Si2 Sc1 45.27(5) . . ?
C5 Si2 Sc1 127.91(8) . . ?
C4 Si2 Sc1 122.03(8) . . ?
N1 Si2 H2 100.5(9) . . ?
C5 Si2 H2 106.3(9) . . ?
C4 Si2 H2 106.0(9) . . ?
Sc1 Si2 H2 55.3(9) . . ?
Si2 N1 Si1 126.92(9) . . ?
Si2 N1 Sc1 99.52(7) . . ?
Si1 N1 Sc1 133.40(8) . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O12 C11 H11A 109.5 . . ?
O12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 O12 C11 112.65(14) . . ?
C13 O12 Sc1 121.84(10) . . ?
C11 O12 Sc1 121.34(11) . . ?
O12 C13 C14 107.41(14) . . ?
O12 C13 H13A 110.2 . . ?
C14 C13 H13A 110.2 . . ?
O12 C13 H13B 110.2 . . ?
C14 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
N15 C14 C13 112.17(14) . . ?
N15 C14 H14A 109.2 . . ?
C13 C14 H14A 109.2 . . ?
N15 C14 H14B 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C14 N15 C58 112.02(13) . . ?
C14 N15 C28 107.16(13) . . ?
C58 N15 C28 108.30(12) . . ?
C14 N15 Sc1 109.55(10) . . ?
C58 N15 Sc1 108.28(10) . . ?
C28 N15 Sc1 111.56(10) . . ?
C22 O21 Sc1 131.75(10) . . ?
O21 C22 C27 121.79(15) . . ?
O21 C22 C23 118.15(15) . . ?
C27 C22 C23 120.04(14) . . ?
C24 C23 C22 119.99(15) . . ?
C24 C23 C28 120.49(15) . . ?
C22 C23 C28 119.52(14) . . ?
C23 C24 C25 121.42(16) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C24 C25 C26 117.53(15) . . ?
C24 C25 C29 120.15(15) . . ?
C26 C25 C29 122.28(15) . . ?
C25 C26 C27 123.52(16) . . ?
C25 C26 H26 118.2 . . ?
C27 C26 H26 118.2 . . ?
C26 C27 C22 117.48(15) . . ?
C26 C27 C38 121.05(15) . . ?
C22 C27 C38 121.17(14) . . ?
C23 C28 N15 114.54(13) . . ?
C23 C28 H28A 108.6 . . ?
N15 C28 H28A 108.6 . . ?
C23 C28 H28B 108.6 . . ?
N15 C28 H28B 108.6 . . ?
H28A C28 H28B 107.6 . . ?
C32 C29 C25 110.38(14) . . ?
C32 C29 C30 112.67(15) . . ?
C25 C29 C30 107.60(14) . . ?
C32 C29 C31 106.53(14) . . ?
C25 C29 C31 111.97(14) . . ?
C30 C29 C31 107.72(15) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C37 C32 C33 117.32(17) . . ?
C37 C32 C29 123.12(17) . . ?
C33 C32 C29 119.41(16) . . ?
C34 C33 C32 121.47(18) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C35 C34 C33 120.0(2) . . ?
C35 C34 H34 120 . . ?
C33 C34 H34 120 . . ?
C36 C35 C34 119.37(19) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C35 C36 C37 120.7(2) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C36 C37 C32 121.10(19) . . ?
C36 C37 H37 119.4 . . ?
C32 C37 H37 119.4 . . ?
C41 C38 C39 110.71(15) . . ?
C41 C38 C40 106.76(14) . . ?
C39 C38 C40 108.41(15) . . ?
C41 C38 C27 112.01(13) . . ?
C39 C38 C27 106.68(14) . . ?
C40 C38 C27 112.25(14) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 117.10(17) . . ?
C42 C41 C38 123.19(16) . . ?
C46 C41 C38 119.68(16) . . ?
C41 C42 C43 121.27(18) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C44 C43 C42 120.44(19) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C45 C44 C43 119.04(19) . . ?
C45 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?
C44 C45 C46 120.84(19) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C45 C46 C41 121.31(18) . . ?
C45 C46 H46 119.3 . . ?
C41 C46 H46 119.3 . . ?
C52 O51 Sc1 123.73(10) . . ?
O51 C52 C57 122.04(15) . . ?
O51 C52 C53 118.66(14) . . ?
C57 C52 C53 119.29(15) . . ?
C54 C53 C52 120.07(15) . . ?
C54 C53 C58 120.01(15) . . ?
C52 C53 C58 119.72(15) . . ?
C53 C54 C55 121.51(16) . . ?
C53 C54 H54 119.2 . . ?
C55 C54 H54 119.2 . . ?
C56 C55 C54 117.09(15) . . ?
C56 C55 C59 122.66(15) . . ?
C54 C55 C59 120.23(15) . . ?
C55 C56 C57 123.55(15) . . ?
C55 C56 H56 118.2 . . ?
C57 C56 H56 118.2 . . ?
C56 C57 C52 117.50(15) . . ?
C56 C57 C68 120.32(15) . . ?
C52 C57 C68 122.16(15) . . ?
N15 C58 C53 116.25(13) . . ?
N15 C58 H58A 108.2 . . ?
C53 C58 H58A 108.2 . . ?
N15 C58 H58B 108.2 . . ?
C53 C58 H58B 108.2 . . ?
H58A C58 H58B 107.4 . . ?
C62 C59 C55 110.17(14) . . ?
C62 C59 C61 108.49(14) . . ?
C55 C59 C61 112.43(14) . . ?
C62 C59 C60 112.07(15) . . ?
C55 C59 C60 107.02(14) . . ?
C61 C59 C60 106.66(15) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 C67 118.35(19) . . ?
C63 C62 C59 119.22(18) . . ?
C67 C62 C59 122.40(18) . . ?
C62 C63 C64 119.9(2) . . ?
C62 C63 H63 120.1 . . ?
C64 C63 H63 120.1 . . ?
C65 C64 C63 120.0(2) . . ?
C65 C64 H64 120 . . ?
C63 C64 H64 120 . . ?
C64 C65 C66 120.8(2) . . ?
C64 C65 H65 119.6 . . ?
C66 C65 H65 119.6 . . ?
C65 C66 C67 119.6(3) . . ?
C65 C66 H66 120.2 . . ?
C67 C66 H66 120.2 . . ?
C66 C67 C62 121.3(2) . . ?
C66 C67 H67 119.3 . . ?
C62 C67 H67 119.3 . . ?
C71 C68 C70 112.07(14) . . ?
C71 C68 C69 106.97(14) . . ?
C70 C68 C69 108.57(15) . . ?
C71 C68 C57 110.11(14) . . ?
C70 C68 C57 108.50(14) . . ?
C69 C68 C57 110.62(14) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 C76 117.24(17) . . ?
C72 C71 C68 122.84(16) . . ?
C76 C71 C68 119.91(16) . . ?
C71 C72 C73 121.18(19) . . ?
C71 C72 H72 119.4 . . ?
C73 C72 H72 119.4 . . ?
C74 C73 C72 120.9(2) . . ?
C74 C73 H73 119.5 . . ?
C72 C73 H73 119.5 . . ?
C73 C74 C75 118.76(19) . . ?
C73 C74 H74 120.6 . . ?
C75 C74 H74 120.6 . . ?
C74 C75 C76 120.6(2) . . ?
C74 C75 H75 119.7 . . ?
C76 C75 H75 119.7 . . ?
C75 C76 C71 121.25(19) . . ?
C75 C76 H76 119.4 . . ?
C71 C76 H76 119.4 . . ?


loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O21 Sc1 Si2 N1 -107.11(8) . . . . ?
O51 Sc1 Si2 N1 18.66(10) . . . . ?
O12 Sc1 Si2 N1 102.57(8) . . . . ?
N15 Sc1 Si2 N1 167.36(8) . . . . ?
O21 Sc1 Si2 C5 161.15(10) . . . . ?
O51 Sc1 Si2 C5 -73.08(12) . . . . ?
N1 Sc1 Si2 C5 -91.74(12) . . . . ?
O12 Sc1 Si2 C5 10.83(10) . . . . ?
N15 Sc1 Si2 C5 75.62(10) . . . . ?
O21 Sc1 Si2 C4 -10.61(10) . . . . ?
O51 Sc1 Si2 C4 115.17(12) . . . . ?
N1 Sc1 Si2 C4 96.50(12) . . . . ?
O12 Sc1 Si2 C4 -160.93(10) . . . . ?
N15 Sc1 Si2 C4 -96.14(10) . . . . ?
C5 Si2 N1 Si1 -66.11(15) . . . . ?
C4 Si2 N1 Si1 65.71(14) . . . . ?
Sc1 Si2 N1 Si1 175.87(15) . . . . ?
C5 Si2 N1 Sc1 118.02(10) . . . . ?
C4 Si2 N1 Sc1 -110.16(10) . . . . ?
C2 Si1 N1 Si2 -135.24(12) . . . . ?
C3 Si1 N1 Si2 -12.79(15) . . . . ?
C2 Si1 N1 Sc1 39.15(15) . . . . ?
C3 Si1 N1 Sc1 161.60(12) . . . . ?
O21 Sc1 N1 Si2 78.01(7) . . . . ?
O51 Sc1 N1 Si2 -169.60(6) . . . . ?
O12 Sc1 N1 Si2 -75.16(7) . . . . ?
N15 Sc1 N1 Si2 -23.93(15) . . . . ?
O21 Sc1 N1 Si1 -97.44(11) . . . . ?
O51 Sc1 N1 Si1 14.95(13) . . . . ?
O12 Sc1 N1 Si1 109.39(11) . . . . ?
N15 Sc1 N1 Si1 160.62(9) . . . . ?
Si2 Sc1 N1 Si1 -175.45(17) . . . . ?
O21 Sc1 O12 C13 35.33(17) . . . . ?
O51 Sc1 O12 C13 -91.77(12) . . . . ?
N1 Sc1 O12 C13 153.10(12) . . . . ?
N15 Sc1 O12 C13 -3.87(12) . . . . ?
Si2 Sc1 O12 C13 118.85(12) . . . . ?
O21 Sc1 O12 C11 -169.32(12) . . . . ?
O51 Sc1 O12 C11 63.58(13) . . . . ?
N1 Sc1 O12 C11 -51.55(13) . . . . ?
N15 Sc1 O12 C11 151.48(13) . . . . ?
Si2 Sc1 O12 C11 -85.80(12) . . . . ?
C11 O12 C13 C14 -175.39(14) . . . . ?
Sc1 O12 C13 C14 -18.10(18) . . . . ?
O12 C13 C14 N15 41.2(2) . . . . ?
C13 C14 N15 C58 74.85(18) . . . . ?
C13 C14 N15 C28 -166.51(15) . . . . ?
C13 C14 N15 Sc1 -45.32(17) . . . . ?
O21 Sc1 N15 C14 -135.92(11) . . . . ?
O51 Sc1 N15 C14 119.89(11) . . . . ?
N1 Sc1 N15 C14 -29.38(17) . . . . ?
O12 Sc1 N15 C14 25.67(10) . . . . ?
Si2 Sc1 N15 C14 -44.71(11) . . . . ?
O21 Sc1 N15 C58 101.65(10) . . . . ?
O51 Sc1 N15 C58 -2.54(10) . . . . ?
N1 Sc1 N15 C58 -151.81(12) . . . . ?
O12 Sc1 N15 C58 -96.77(10) . . . . ?
Si2 Sc1 N15 C58 -167.14(9) . . . . ?
O21 Sc1 N15 C28 -17.43(10) . . . . ?
O51 Sc1 N15 C28 -121.62(10) . . . . ?
N1 Sc1 N15 C28 89.11(15) . . . . ?
O12 Sc1 N15 C28 144.16(11) . . . . ?
Si2 Sc1 N15 C28 73.78(10) . . . . ?
O51 Sc1 O21 C22 50.07(15) . . . . ?
N1 Sc1 O21 C22 170.35(14) . . . . ?
O12 Sc1 O21 C22 -74.81(17) . . . . ?
N15 Sc1 O21 C22 -37.64(14) . . . . ?
Si2 Sc1 O21 C22 -155.23(14) . . . . ?
Sc1 O21 C22 C27 -125.61(15) . . . . ?
Sc1 O21 C22 C23 52.6(2) . . . . ?
O21 C22 C23 C24 -179.46(14) . . . . ?
C27 C22 C23 C24 -1.2(2) . . . . ?
O21 C22 C23 C28 0.4(2) . . . . ?
C27 C22 C23 C28 178.66(14) . . . . ?
C22 C23 C24 C25 1.4(2) . . . . ?
C28 C23 C24 C25 -178.53(15) . . . . ?
C23 C24 C25 C26 -0.6(2) . . . . ?
C23 C24 C25 C29 -178.35(15) . . . . ?
C24 C25 C26 C27 -0.3(3) . . . . ?
C29 C25 C26 C27 177.41(15) . . . . ?
C25 C26 C27 C22 0.4(2) . . . . ?
C25 C26 C27 C38 174.05(16) . . . . ?
O21 C22 C27 C26 178.53(14) . . . . ?
C23 C22 C27 C26 0.4(2) . . . . ?
O21 C22 C27 C38 4.9(2) . . . . ?
C23 C22 C27 C38 -173.28(15) . . . . ?
C24 C23 C28 N15 123.21(16) . . . . ?
C22 C23 C28 N15 -56.7(2) . . . . ?
C14 N15 C28 C23 178.38(14) . . . . ?
C58 N15 C28 C23 -60.59(18) . . . . ?
Sc1 N15 C28 C23 58.47(15) . . . . ?
C24 C25 C29 C32 -43.7(2) . . . . ?
C26 C25 C29 C32 138.69(17) . . . . ?
C24 C25 C29 C30 79.6(2) . . . . ?
C26 C25 C29 C30 -98.00(19) . . . . ?
C24 C25 C29 C31 -162.20(16) . . . . ?
C26 C25 C29 C31 20.2(2) . . . . ?
C25 C29 C32 C37 136.90(17) . . . . ?
C30 C29 C32 C37 16.6(2) . . . . ?
C31 C29 C32 C37 -101.3(2) . . . . ?
C25 C29 C32 C33 -47.6(2) . . . . ?
C30 C29 C32 C33 -167.87(16) . . . . ?
C31 C29 C32 C33 74.21(19) . . . . ?
C37 C32 C33 C34 0.6(3) . . . . ?
C29 C32 C33 C34 -175.14(17) . . . . ?
C32 C33 C34 C35 -0.2(3) . . . . ?
C33 C34 C35 C36 -0.4(3) . . . . ?
C34 C35 C36 C37 0.4(3) . . . . ?
C35 C36 C37 C32 0.1(3) . . . . ?
C33 C32 C37 C36 -0.6(3) . . . . ?
C29 C32 C37 C36 175.00(18) . . . . ?
C26 C27 C38 C41 14.4(2) . . . . ?
C22 C27 C38 C41 -172.16(15) . . . . ?
C26 C27 C38 C39 -106.89(18) . . . . ?
C22 C27 C38 C39 66.6(2) . . . . ?
C26 C27 C38 C40 134.50(17) . . . . ?
C22 C27 C38 C40 -52.1(2) . . . . ?
C39 C38 C41 C42 5.6(2) . . . . ?
C40 C38 C41 C42 123.46(18) . . . . ?
C27 C38 C41 C42 -113.30(18) . . . . ?
C39 C38 C41 C46 -172.49(16) . . . . ?
C40 C38 C41 C46 -54.7(2) . . . . ?
C27 C38 C41 C46 68.6(2) . . . . ?
C46 C41 C42 C43 0.8(3) . . . . ?
C38 C41 C42 C43 -177.40(17) . . . . ?
C41 C42 C43 C44 -0.2(3) . . . . ?
C42 C43 C44 C45 -0.7(3) . . . . ?
C43 C44 C45 C46 0.9(3) . . . . ?
C44 C45 C46 C41 -0.3(3) . . . . ?
C42 C41 C46 C45 -0.6(3) . . . . ?
C38 C41 C46 C45 177.69(16) . . . . ?
O21 Sc1 O51 C52 -130.88(12) . . . . ?
N1 Sc1 O51 C52 117.43(12) . . . . ?
O12 Sc1 O51 C52 24.98(12) . . . . ?
N15 Sc1 O51 C52 -46.95(12) . . . . ?
Si2 Sc1 O51 C52 105.68(12) . . . . ?
Sc1 O51 C52 C57 -131.05(13) . . . . ?
Sc1 O51 C52 C53 48.64(19) . . . . ?
O51 C52 C53 C54 -172.59(14) . . . . ?
C57 C52 C53 C54 7.1(2) . . . . ?
O51 C52 C53 C58 12.5(2) . . . . ?
C57 C52 C53 C58 -167.78(14) . . . . ?
C52 C53 C54 C55 2.0(2) . . . . ?
C58 C53 C54 C55 176.84(15) . . . . ?
C53 C54 C55 C56 -6.7(2) . . . . ?
C53 C54 C55 C59 171.99(15) . . . . ?
C54 C55 C56 C57 2.5(2) . . . . ?
C59 C55 C56 C57 -176.17(15) . . . . ?
C55 C56 C57 C52 6.3(2) . . . . ?
C55 C56 C57 C68 -175.19(15) . . . . ?
O51 C52 C57 C56 168.75(14) . . . . ?
C53 C52 C57 C56 -10.9(2) . . . . ?
O51 C52 C57 C68 -9.7(2) . . . . ?
C53 C52 C57 C68 170.58(15) . . . . ?
C14 N15 C58 C53 -71.32(18) . . . . ?
C28 N15 C58 C53 170.71(14) . . . . ?
Sc1 N15 C58 C53 49.59(16) . . . . ?
C54 C53 C58 N15 117.93(17) . . . . ?
C52 C53 C58 N15 -67.2(2) . . . . ?
C56 C55 C59 C62 -123.44(17) . . . . ?
C54 C55 C59 C62 58.0(2) . . . . ?
C56 C55 C59 C61 -2.3(2) . . . . ?
C54 C55 C59 C61 179.11(15) . . . . ?
C56 C55 C59 C60 114.48(17) . . . . ?
C54 C55 C59 C60 -64.10(19) . . . . ?
C55 C59 C62 C63 56.3(2) . . . . ?
C61 C59 C62 C63 -67.2(2) . . . . ?
C60 C59 C62 C63 175.34(18) . . . . ?
C55 C59 C62 C67 -125.38(18) . . . . ?
C61 C59 C62 C67 111.2(2) . . . . ?
C60 C59 C62 C67 -6.3(2) . . . . ?
C67 C62 C63 C64 -0.7(3) . . . . ?
C59 C62 C63 C64 177.70(19) . . . . ?
C62 C63 C64 C65 1.1(4) . . . . ?
C63 C64 C65 C66 -0.8(4) . . . . ?
C64 C65 C66 C67 0.2(4) . . . . ?
C65 C66 C67 C62 0.2(4) . . . . ?
C63 C62 C67 C66 0.1(3) . . . . ?
C59 C62 C67 C66 -178.3(2) . . . . ?
C56 C57 C68 C71 15.1(2) . . . . ?
C52 C57 C68 C71 -166.47(15) . . . . ?
C56 C57 C68 C70 -107.89(17) . . . . ?
C52 C57 C68 C70 70.5(2) . . . . ?
C56 C57 C68 C69 133.12(16) . . . . ?
C52 C57 C68 C69 -48.4(2) . . . . ?
C70 C68 C71 C72 1.2(2) . . . . ?
C69 C68 C71 C72 120.09(18) . . . . ?
C57 C68 C71 C72 -119.66(18) . . . . ?
C70 C68 C71 C76 -178.39(16) . . . . ?
C69 C68 C71 C76 -59.5(2) . . . . ?
C57 C68 C71 C76 60.7(2) . . . . ?
C76 C71 C72 C73 -1.9(3) . . . . ?
C68 C71 C72 C73 178.48(17) . . . . ?
C71 C72 C73 C74 0.3(3) . . . . ?
C72 C73 C74 C75 1.4(3) . . . . ?
C73 C74 C75 C76 -1.5(3) . . . . ?
C74 C75 C76 C71 -0.1(3) . . . . ?
C72 C71 C76 C75 1.8(3) . . . . ?
C68 C71 C76 C75 -178.59(17) . . . . ?


#----------------------------------------------------------------------------#
# END OF CIF FILE FOR YC272
#----------------------------------------------------------------------------#
_database_code_depnum_ccdc_archive 'CCDC 1002399'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_YC273

_audit_creation_date             2013-03-20T14:04:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C41 H55 Cl2 N2 O3 Sc Si2'
_chemical_formula_sum            'C41 H55 Cl2 N2 O3 Sc Si2'
_chemical_formula_weight         795.91
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.0295(3)
_cell_length_b                   28.6061(7)
_cell_length_c                   13.5365(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.707(2)
_cell_angle_gamma                90
_cell_volume                     4209.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6590
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      25.43
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1688
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_T_max  0.953


#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_number            34798
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_reflns_number_total             9600
_reflns_number_gt                7246
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
;
           WinGX publication routines (Farrugia, 2012),
           CRYSCAL (T. Roisnel, local program)
;

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0455P)²+3.2399P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9600
_refine_ls_number_parameters     477
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1251
_refine_ls_wR_factor_gt          0.1125
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.06

# End of res file
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.68767(4) 0.115851(15) 0.24496(4) 0.02272(12) Uani 1 1 d . . .
Si1 Si 0.89510(8) 0.12047(3) 0.46442(6) 0.0369(2) Uani 1 1 d . . .
H1 H 0.864(3) 0.1675(10) 0.461(2) 0.05 Uiso 1 1 d . . .
Si2 Si 0.75813(7) 0.03351(2) 0.37122(6) 0.03098(18) Uani 1 1 d . . .
H2 H 0.666(3) 0.0329(10) 0.279(2) 0.05 Uiso 1 1 d . . .
N1 N 0.78747(19) 0.09193(7) 0.38100(16) 0.0296(5) Uani 1 1 d . . .
C2 C 0.8924(3) 0.10424(11) 0.5971(2) 0.0538(9) Uani 1 1 d . . .
H2A H 0.8104 0.1103 0.6129 0.081 Uiso 1 1 calc R . .
H2B H 0.9533 0.1229 0.6413 0.081 Uiso 1 1 calc R . .
H2C H 0.9122 0.071 0.6068 0.081 Uiso 1 1 calc R . .
C3 C 1.0533(3) 0.11236(14) 0.4367(3) 0.0684(11) Uani 1 1 d . . .
H3A H 1.0724 0.0789 0.436 0.103 Uiso 1 1 calc R . .
H3B H 1.1125 0.1279 0.4885 0.103 Uiso 1 1 calc R . .
H3C H 1.0586 0.126 0.3711 0.103 Uiso 1 1 calc R . .
C4 C 0.6808(4) 0.00672(11) 0.4695(3) 0.0571(9) Uani 1 1 d . . .
H4A H 0.7381 0.006 0.5333 0.086 Uiso 1 1 calc R . .
H4B H 0.6552 -0.0252 0.4497 0.086 Uiso 1 1 calc R . .
H4C H 0.6084 0.0253 0.4773 0.086 Uiso 1 1 calc R . .
C5 C 0.8925(3) -0.00297(9) 0.3542(2) 0.0416(7) Uani 1 1 d . . .
H5A H 0.9213 0.0063 0.2924 0.062 Uiso 1 1 calc R . .
H5B H 0.8682 -0.036 0.3497 0.062 Uiso 1 1 calc R . .
H5C H 0.9588 0.0015 0.4115 0.062 Uiso 1 1 calc R . .
N11 N 0.52301(18) 0.10670(7) 0.11500(17) 0.0259(5) Uani 1 1 d . . .
C12 C 0.4034(2) 0.10219(10) 0.1519(2) 0.0358(7) Uani 1 1 d . . .
H12A H 0.387 0.0687 0.163 0.043 Uiso 1 1 calc R . .
H12B H 0.3364 0.1141 0.1001 0.043 Uiso 1 1 calc R . .
C13 C 0.4030(2) 0.12863(10) 0.2479(2) 0.0368(7) Uani 1 1 d . . .
H13A H 0.4018 0.1627 0.2353 0.044 Uiso 1 1 calc R . .
H13B H 0.3297 0.1203 0.2774 0.044 Uiso 1 1 calc R . .
O14 O 0.51468(16) 0.11538(6) 0.31478(15) 0.0361(5) Uani 1 1 d . . .
C15 C 0.5128(3) 0.13005(13) 0.4165(2) 0.0511(8) Uani 1 1 d . . .
H15A H 0.5014 0.164 0.4182 0.077 Uiso 1 1 calc R . .
H15B H 0.5908 0.1216 0.4588 0.077 Uiso 1 1 calc R . .
H15C H 0.4448 0.1145 0.4416 0.077 Uiso 1 1 calc R . .
O21 O 0.67673(14) 0.18290(6) 0.22050(13) 0.0258(4) Uani 1 1 d . . .
C22 C 0.5908(2) 0.21224(8) 0.17173(19) 0.0224(5) Uani 1 1 d . . .
C23 C 0.5060(2) 0.19528(8) 0.08994(19) 0.0234(5) Uani 1 1 d . . .
C24 C 0.4123(2) 0.22438(9) 0.0435(2) 0.0280(6) Uani 1 1 d . . .
H24 H 0.3536 0.2124 -0.0101 0.034 Uiso 1 1 calc R . .
C25 C 0.4024(2) 0.27039(9) 0.0735(2) 0.0270(6) Uani 1 1 d . . .
C26 C 0.4907(2) 0.28705(9) 0.1518(2) 0.0265(5) Uani 1 1 d . . .
H26 H 0.4861 0.3187 0.1719 0.032 Uiso 1 1 calc R . .
C27 C 0.5855(2) 0.25919(8) 0.20187(19) 0.0243(5) Uani 1 1 d . . .
C28 C 0.5226(2) 0.14760(8) 0.04613(19) 0.0255(5) Uani 1 1 d . . .
H28A H 0.4559 0.1429 -0.0118 0.031 Uiso 1 1 calc R . .
H28B H 0.6013 0.1476 0.0201 0.031 Uiso 1 1 calc R . .
C29 C 0.2987(2) 0.30176(10) 0.0257(2) 0.0369(7) Uani 1 1 d . . .
H29A H 0.2916 0.3004 -0.0474 0.055 Uiso 1 1 calc R . .
H29B H 0.3157 0.334 0.0484 0.055 Uiso 1 1 calc R . .
H29C H 0.2214 0.2913 0.0451 0.055 Uiso 1 1 calc R . .
C30 C 0.6784(2) 0.27823(8) 0.2903(2) 0.0260(5) Uani 1 1 d . . .
C31 C 0.6489(2) 0.25637(10) 0.3876(2) 0.0343(6) Uani 1 1 d . . .
H31A H 0.5619 0.2615 0.3914 0.051 Uiso 1 1 calc R . .
H31B H 0.7002 0.271 0.4455 0.051 Uiso 1 1 calc R . .
H31C H 0.6657 0.2227 0.3878 0.051 Uiso 1 1 calc R . .
C32 C 0.6700(2) 0.33192(9) 0.3003(2) 0.0354(7) Uani 1 1 d . . .
H32A H 0.6801 0.3467 0.2369 0.053 Uiso 1 1 calc R . .
H32B H 0.7351 0.3428 0.3538 0.053 Uiso 1 1 calc R . .
H32C H 0.5896 0.3403 0.3167 0.053 Uiso 1 1 calc R . .
C33 C 0.8107(2) 0.26767(8) 0.27431(19) 0.0226(5) Uani 1 1 d . . .
C34 C 0.8450(2) 0.27362(9) 0.1809(2) 0.0300(6) Uani 1 1 d . . .
H34 H 0.7848 0.2833 0.126 0.036 Uiso 1 1 calc R . .
C35 C 0.9650(2) 0.26581(9) 0.1655(2) 0.0322(6) Uani 1 1 d . . .
H35 H 0.987 0.2702 0.1012 0.039 Uiso 1 1 calc R . .
C36 C 1.0515(2) 0.25151(8) 0.2462(2) 0.0291(6) Uani 1 1 d . . .
C37 C 1.0214(2) 0.24572(9) 0.3390(2) 0.0351(6) Uani 1 1 d . . .
H37 H 1.0821 0.2361 0.3935 0.042 Uiso 1 1 calc R . .
C38 C 0.9005(2) 0.25411(9) 0.3535(2) 0.0300(6) Uani 1 1 d . . .
H38 H 0.8798 0.2505 0.4184 0.036 Uiso 1 1 calc R . .
Cl1 Cl 1.20273(6) 0.24091(3) 0.22829(7) 0.0450(2) Uani 1 1 d . . .
O41 O 0.78145(14) 0.09027(6) 0.14648(13) 0.0255(4) Uani 1 1 d . . .
C42 C 0.7673(2) 0.07714(8) 0.05042(19) 0.0223(5) Uani 1 1 d . . .
C43 C 0.8655(2) 0.07754(8) -0.00513(19) 0.0216(5) Uani 1 1 d . . .
C44 C 0.8425(2) 0.06121(8) -0.10317(19) 0.0257(5) Uani 1 1 d . . .
H44 H 0.9082 0.0609 -0.1404 0.031 Uiso 1 1 calc R . .
C45 C 0.7269(2) 0.04515(8) -0.14975(19) 0.0272(5) Uani 1 1 d . . .
C46 C 0.6318(2) 0.04732(8) -0.0962(2) 0.0272(6) Uani 1 1 d . . .
H46 H 0.5519 0.038 -0.1276 0.033 Uiso 1 1 calc R . .
C47 C 0.6490(2) 0.06273(8) 0.0026(2) 0.0249(5) Uani 1 1 d . . .
C48 C 0.5422(2) 0.06251(9) 0.0593(2) 0.0286(6) Uani 1 1 d . . .
H48A H 0.4661 0.056 0.0111 0.034 Uiso 1 1 calc R . .
H48B H 0.5542 0.0364 0.108 0.034 Uiso 1 1 calc R . .
C49 C 0.7068(3) 0.02757(11) -0.2571(2) 0.0417(7) Uani 1 1 d . . .
H49A H 0.6283 0.0109 -0.2715 0.063 Uiso 1 1 calc R . .
H49B H 0.7739 0.0064 -0.2661 0.063 Uiso 1 1 calc R . .
H49C H 0.7054 0.0541 -0.3029 0.063 Uiso 1 1 calc R . .
C50 C 0.9939(2) 0.09636(8) 0.0434(2) 0.0251(5) Uani 1 1 d . . .
C51 C 0.9803(3) 0.14714(9) 0.0789(2) 0.0366(7) Uani 1 1 d . . .
H51A H 1.062 0.1606 0.1011 0.055 Uiso 1 1 calc R . .
H51B H 0.9341 0.1473 0.1347 0.055 Uiso 1 1 calc R . .
H51C H 0.9361 0.1657 0.0234 0.055 Uiso 1 1 calc R . .
C52 C 1.0455(2) 0.06654(10) 0.1364(2) 0.0336(6) Uani 1 1 d . . .
H52A H 1.0487 0.0337 0.1167 0.05 Uiso 1 1 calc R . .
H52B H 0.992 0.0698 0.1869 0.05 Uiso 1 1 calc R . .
H52C H 1.1285 0.0773 0.1644 0.05 Uiso 1 1 calc R . .
C53 C 1.0834(2) 0.09498(8) -0.03206(19) 0.0247(5) Uani 1 1 d . . .
C54 C 1.1493(2) 0.05454(8) -0.0472(2) 0.0268(5) Uani 1 1 d . . .
H54 H 1.1391 0.0274 -0.009 0.032 Uiso 1 1 calc R . .
C55 C 1.2291(2) 0.05282(9) -0.1162(2) 0.0278(6) Uani 1 1 d . . .
H55 H 1.2715 0.0247 -0.1259 0.033 Uiso 1 1 calc R . .
C56 C 1.2462(2) 0.09239(9) -0.1706(2) 0.0288(6) Uani 1 1 d . . .
C57 C 1.1824(3) 0.13278(9) -0.1586(2) 0.0374(7) Uani 1 1 d . . .
H57 H 1.1935 0.1599 -0.1967 0.045 Uiso 1 1 calc R . .
C58 C 1.1020(3) 0.13339(9) -0.0905(2) 0.0362(7) Uani 1 1 d . . .
H58 H 1.0576 0.1613 -0.0833 0.043 Uiso 1 1 calc R . .
Cl2 Cl 1.34825(6) 0.09137(3) -0.25641(6) 0.03995(18) Uani 1 1 d . . .





#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 O21 1.9466(16) . ?
Sc1 O41 1.9614(17) . ?
Sc1 N1 2.095(2) . ?
Sc1 O14 2.2676(18) . ?
Sc1 N11 2.320(2) . ?
Sc1 Si2 2.9370(9) . ?
Si1 N1 1.703(2) . ?
Si1 C2 1.859(3) . ?
Si1 C3 1.860(4) . ?
Si1 H1 1.39(3) . ?
Si2 N1 1.703(2) . ?
Si2 C5 1.858(3) . ?
Si2 C4 1.862(3) . ?
Si2 H2 1.47(3) . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
N11 C12 1.493(3) . ?
N11 C28 1.495(3) . ?
N11 C48 1.505(3) . ?
C12 C13 1.503(4) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 O14 1.451(3) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
O14 C15 1.443(4) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
O21 C22 1.352(3) . ?
C22 C27 1.408(3) . ?
C22 C23 1.409(3) . ?
C23 C24 1.392(3) . ?
C23 C28 1.511(3) . ?
C24 C25 1.387(4) . ?
C24 H24 0.95 . ?
C25 C26 1.397(4) . ?
C25 C29 1.511(3) . ?
C26 C27 1.396(3) . ?
C26 H26 0.95 . ?
C27 C30 1.538(3) . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 C33 1.541(3) . ?
C30 C31 1.542(4) . ?
C30 C32 1.546(3) . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 C38 1.386(3) . ?
C33 C34 1.390(4) . ?
C34 C35 1.392(3) . ?
C34 H34 0.95 . ?
C35 C36 1.385(4) . ?
C35 H35 0.95 . ?
C36 C37 1.363(4) . ?
C36 Cl1 1.752(2) . ?
C37 C38 1.401(4) . ?
C37 H37 0.95 . ?
C38 H38 0.95 . ?
O41 C42 1.337(3) . ?
C42 C47 1.416(3) . ?
C42 C43 1.419(3) . ?
C43 C44 1.389(3) . ?
C43 C50 1.553(3) . ?
C44 C45 1.400(3) . ?
C44 H44 0.95 . ?
C45 C46 1.374(4) . ?
C45 C49 1.518(4) . ?
C46 C47 1.390(4) . ?
C46 H46 0.95 . ?
C47 C48 1.510(3) . ?
C48 H48A 0.99 . ?
C48 H48B 0.99 . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?
C50 C53 1.537(3) . ?
C50 C51 1.545(3) . ?
C50 C52 1.547(4) . ?
C51 H51A 0.98 . ?
C51 H51B 0.98 . ?
C51 H51C 0.98 . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
C53 C58 1.389(4) . ?
C53 C54 1.399(3) . ?
C54 C55 1.388(3) . ?
C54 H54 0.95 . ?
C55 C56 1.380(4) . ?
C55 H55 0.95 . ?
C56 C57 1.376(4) . ?
C56 Cl2 1.749(3) . ?
C57 C58 1.383(4) . ?
C57 H57 0.95 . ?
C58 H58 0.95 . ?


loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O21 Sc1 O41 106.06(7) . . ?
O21 Sc1 N1 118.66(8) . . ?
O41 Sc1 N1 102.50(8) . . ?
O21 Sc1 O14 92.54(7) . . ?
O41 Sc1 O14 149.12(7) . . ?
N1 Sc1 O14 89.20(8) . . ?
O21 Sc1 N11 87.94(7) . . ?
O41 Sc1 N11 82.97(7) . . ?
N1 Sc1 N11 149.07(8) . . ?
O14 Sc1 N11 73.10(7) . . ?
O21 Sc1 Si2 153.12(6) . . ?
O41 Sc1 Si2 88.75(5) . . ?
N1 Sc1 Si2 34.73(6) . . ?
O14 Sc1 Si2 84.92(5) . . ?
N11 Sc1 Si2 116.56(5) . . ?
N1 Si1 C2 113.45(14) . . ?
N1 Si1 C3 112.30(15) . . ?
C2 Si1 C3 109.36(18) . . ?
N1 Si1 H1 107.8(12) . . ?
C2 Si1 H1 103.2(12) . . ?
C3 Si1 H1 110.3(12) . . ?
N1 Si2 C5 114.56(12) . . ?
N1 Si2 C4 116.88(13) . . ?
C5 Si2 C4 109.17(16) . . ?
C5 Si2 Sc1 121.10(10) . . ?
C4 Si2 Sc1 129.62(12) . . ?
N1 Si2 H2 99.9(11) . . ?
C5 Si2 H2 110.0(11) . . ?
C4 Si2 H2 105.4(11) . . ?
Sc1 Si2 H2 55.8(11) . . ?
Si1 N1 Si2 128.62(13) . . ?
Si1 N1 Sc1 129.11(12) . . ?
Si2 N1 Sc1 100.80(10) . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C12 N11 C28 111.49(19) . . ?
C12 N11 C48 107.60(18) . . ?
C28 N11 C48 109.3(2) . . ?
C12 N11 Sc1 112.24(17) . . ?
C28 N11 Sc1 107.70(14) . . ?
C48 N11 Sc1 108.45(14) . . ?
N11 C12 C13 112.2(2) . . ?
N11 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
N11 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
O14 C13 C12 106.4(2) . . ?
O14 C13 H13A 110.5 . . ?
C12 C13 H13A 110.5 . . ?
O14 C13 H13B 110.5 . . ?
C12 C13 H13B 110.5 . . ?
H13A C13 H13B 108.6 . . ?
C15 O14 C13 111.9(2) . . ?
C15 O14 Sc1 122.99(17) . . ?
C13 O14 Sc1 115.08(16) . . ?
O14 C15 H15A 109.5 . . ?
O14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C22 O21 Sc1 135.49(15) . . ?
O21 C22 C27 120.7(2) . . ?
O21 C22 C23 119.2(2) . . ?
C27 C22 C23 120.1(2) . . ?
C24 C23 C22 119.5(2) . . ?
C24 C23 C28 119.5(2) . . ?
C22 C23 C28 120.7(2) . . ?
C25 C24 C23 121.6(2) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C24 C25 C26 117.8(2) . . ?
C24 C25 C29 122.0(2) . . ?
C26 C25 C29 120.2(2) . . ?
C27 C26 C25 122.9(2) . . ?
C27 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
C26 C27 C22 117.9(2) . . ?
C26 C27 C30 121.5(2) . . ?
C22 C27 C30 120.6(2) . . ?
N11 C28 C23 116.7(2) . . ?
N11 C28 H28A 108.1 . . ?
C23 C28 H28A 108.1 . . ?
N11 C28 H28B 108.1 . . ?
C23 C28 H28B 108.1 . . ?
H28A C28 H28B 107.3 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 C33 110.1(2) . . ?
C27 C30 C31 108.2(2) . . ?
C33 C30 C31 112.4(2) . . ?
C27 C30 C32 112.2(2) . . ?
C33 C30 C32 106.2(2) . . ?
C31 C30 C32 107.6(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 C34 118.0(2) . . ?
C38 C33 C30 121.1(2) . . ?
C34 C33 C30 120.9(2) . . ?
C33 C34 C35 121.9(2) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 H34 119.1 . . ?
C36 C35 C34 118.4(3) . . ?
C36 C35 H35 120.8 . . ?
C34 C35 H35 120.8 . . ?
C37 C36 C35 121.3(2) . . ?
C37 C36 Cl1 119.5(2) . . ?
C35 C36 Cl1 119.2(2) . . ?
C36 C37 C38 119.6(3) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C33 C38 C37 120.8(3) . . ?
C33 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C42 O41 Sc1 141.00(15) . . ?
O41 C42 C47 118.3(2) . . ?
O41 C42 C43 122.6(2) . . ?
C47 C42 C43 119.1(2) . . ?
C44 C43 C42 118.0(2) . . ?
C44 C43 C50 121.8(2) . . ?
C42 C43 C50 120.1(2) . . ?
C43 C44 C45 123.1(2) . . ?
C43 C44 H44 118.4 . . ?
C45 C44 H44 118.4 . . ?
C46 C45 C44 117.7(2) . . ?
C46 C45 C49 121.3(2) . . ?
C44 C45 C49 121.0(2) . . ?
C45 C46 C47 122.0(2) . . ?
C45 C46 H46 119 . . ?
C47 C46 H46 119 . . ?
C46 C47 C42 119.9(2) . . ?
C46 C47 C48 119.7(2) . . ?
C42 C47 C48 120.4(2) . . ?
N11 C48 C47 116.03(19) . . ?
N11 C48 H48A 108.3 . . ?
C47 C48 H48A 108.3 . . ?
N11 C48 H48B 108.3 . . ?
C47 C48 H48B 108.3 . . ?
H48A C48 H48B 107.4 . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C53 C50 C51 109.8(2) . . ?
C53 C50 C52 109.7(2) . . ?
C51 C50 C52 107.9(2) . . ?
C53 C50 C43 110.6(2) . . ?
C51 C50 C43 109.15(19) . . ?
C52 C50 C43 109.71(19) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C58 C53 C54 116.1(2) . . ?
C58 C53 C50 122.1(2) . . ?
C54 C53 C50 121.8(2) . . ?
C55 C54 C53 122.1(2) . . ?
C55 C54 H54 118.9 . . ?
C53 C54 H54 118.9 . . ?
C56 C55 C54 119.2(2) . . ?
C56 C55 H55 120.4 . . ?
C54 C55 H55 120.4 . . ?
C57 C56 C55 120.5(2) . . ?
C57 C56 Cl2 119.4(2) . . ?
C55 C56 Cl2 120.1(2) . . ?
C56 C57 C58 119.1(2) . . ?
C56 C57 H57 120.4 . . ?
C58 C57 H57 120.4 . . ?
C57 C58 C53 122.8(2) . . ?
C57 C58 H58 118.6 . . ?
C53 C58 H58 118.6 . . ?


loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O21 Sc1 Si2 N1 -10.37(16) . . . . ?
O41 Sc1 Si2 N1 114.31(12) . . . . ?
O14 Sc1 Si2 N1 -95.95(12) . . . . ?
N11 Sc1 Si2 N1 -164.19(12) . . . . ?
O21 Sc1 Si2 C5 -104.86(16) . . . . ?
O41 Sc1 Si2 C5 19.81(12) . . . . ?
N1 Sc1 Si2 C5 -94.49(15) . . . . ?
O14 Sc1 Si2 C5 169.56(12) . . . . ?
N11 Sc1 Si2 C5 101.32(12) . . . . ?
O21 Sc1 Si2 C4 79.31(19) . . . . ?
O41 Sc1 Si2 C4 -156.01(15) . . . . ?
N1 Sc1 Si2 C4 89.68(18) . . . . ?
O14 Sc1 Si2 C4 -6.26(16) . . . . ?
N11 Sc1 Si2 C4 -74.51(16) . . . . ?
C2 Si1 N1 Si2 -50.9(2) . . . . ?
C3 Si1 N1 Si2 73.7(2) . . . . ?
C2 Si1 N1 Sc1 145.67(16) . . . . ?
C3 Si1 N1 Sc1 -89.7(2) . . . . ?
C5 Si2 N1 Si1 -56.8(2) . . . . ?
C4 Si2 N1 Si1 72.7(2) . . . . ?
Sc1 Si2 N1 Si1 -167.0(2) . . . . ?
C5 Si2 N1 Sc1 110.19(13) . . . . ?
C4 Si2 N1 Sc1 -120.28(16) . . . . ?
O21 Sc1 N1 Si1 -18.44(19) . . . . ?
O41 Sc1 N1 Si1 97.93(15) . . . . ?
O14 Sc1 N1 Si1 -110.90(15) . . . . ?
N11 Sc1 N1 Si1 -164.82(12) . . . . ?
Si2 Sc1 N1 Si1 166.9(2) . . . . ?
O21 Sc1 N1 Si2 174.68(8) . . . . ?
O41 Sc1 N1 Si2 -68.95(11) . . . . ?
O14 Sc1 N1 Si2 82.22(10) . . . . ?
N11 Sc1 N1 Si2 28.3(2) . . . . ?
O21 Sc1 N11 C12 -97.62(16) . . . . ?
O41 Sc1 N11 C12 155.92(16) . . . . ?
N1 Sc1 N11 C12 53.3(2) . . . . ?
O14 Sc1 N11 C12 -4.34(15) . . . . ?
Si2 Sc1 N11 C12 70.86(16) . . . . ?
O21 Sc1 N11 C28 25.47(15) . . . . ?
O41 Sc1 N11 C28 -80.99(15) . . . . ?
N1 Sc1 N11 C28 176.38(15) . . . . ?
O14 Sc1 N11 C28 118.75(15) . . . . ?
Si2 Sc1 N11 C28 -166.04(13) . . . . ?
O21 Sc1 N11 C48 143.64(15) . . . . ?
O41 Sc1 N11 C48 37.18(15) . . . . ?
N1 Sc1 N11 C48 -65.4(2) . . . . ?
O14 Sc1 N11 C48 -123.07(16) . . . . ?
Si2 Sc1 N11 C48 -47.87(16) . . . . ?
C28 N11 C12 C13 -90.4(3) . . . . ?
C48 N11 C12 C13 149.7(2) . . . . ?
Sc1 N11 C12 C13 30.5(3) . . . . ?
N11 C12 C13 O14 -49.3(3) . . . . ?
C12 C13 O14 C15 -167.2(2) . . . . ?
C12 C13 O14 Sc1 46.2(2) . . . . ?
O21 Sc1 O14 C15 -79.1(2) . . . . ?
O41 Sc1 O14 C15 153.1(2) . . . . ?
N1 Sc1 O14 C15 39.6(2) . . . . ?
N11 Sc1 O14 C15 -166.1(2) . . . . ?
Si2 Sc1 O14 C15 74.1(2) . . . . ?
O21 Sc1 O14 C13 63.48(17) . . . . ?
O41 Sc1 O14 C13 -64.4(2) . . . . ?
N1 Sc1 O14 C13 -177.86(17) . . . . ?
N11 Sc1 O14 C13 -23.59(16) . . . . ?
Si2 Sc1 O14 C13 -143.34(17) . . . . ?
O41 Sc1 O21 C22 99.3(2) . . . . ?
N1 Sc1 O21 C22 -146.2(2) . . . . ?
O14 Sc1 O21 C22 -55.8(2) . . . . ?
N11 Sc1 O21 C22 17.2(2) . . . . ?
Si2 Sc1 O21 C22 -139.51(19) . . . . ?
Sc1 O21 C22 C27 151.74(18) . . . . ?
Sc1 O21 C22 C23 -28.2(3) . . . . ?
O21 C22 C23 C24 175.8(2) . . . . ?
C27 C22 C23 C24 -4.2(4) . . . . ?
O21 C22 C23 C28 -9.9(3) . . . . ?
C27 C22 C23 C28 170.1(2) . . . . ?
C22 C23 C24 C25 2.2(4) . . . . ?
C28 C23 C24 C25 -172.2(2) . . . . ?
C23 C24 C25 C26 0.6(4) . . . . ?
C23 C24 C25 C29 -178.0(2) . . . . ?
C24 C25 C26 C27 -1.6(4) . . . . ?
C29 C25 C26 C27 177.1(2) . . . . ?
C25 C26 C27 C22 -0.4(4) . . . . ?
C25 C26 C27 C30 -177.8(2) . . . . ?
O21 C22 C27 C26 -176.7(2) . . . . ?
C23 C22 C27 C26 3.2(3) . . . . ?
O21 C22 C27 C30 0.7(3) . . . . ?
C23 C22 C27 C30 -179.3(2) . . . . ?
C12 N11 C28 C23 62.0(3) . . . . ?
C48 N11 C28 C23 -179.19(19) . . . . ?
Sc1 N11 C28 C23 -61.6(2) . . . . ?
C24 C23 C28 N11 -125.5(2) . . . . ?
C22 C23 C28 N11 60.2(3) . . . . ?
C26 C27 C30 C33 -129.9(2) . . . . ?
C22 C27 C30 C33 52.8(3) . . . . ?
C26 C27 C30 C31 106.8(3) . . . . ?
C22 C27 C30 C31 -70.5(3) . . . . ?
C26 C27 C30 C32 -11.8(3) . . . . ?
C22 C27 C30 C32 170.9(2) . . . . ?
C27 C30 C33 C38 -140.5(2) . . . . ?
C31 C30 C33 C38 -19.7(3) . . . . ?
C32 C30 C33 C38 97.8(3) . . . . ?
C27 C30 C33 C34 42.6(3) . . . . ?
C31 C30 C33 C34 163.4(2) . . . . ?
C32 C30 C33 C34 -79.1(3) . . . . ?
C38 C33 C34 C35 0.8(4) . . . . ?
C30 C33 C34 C35 177.8(2) . . . . ?
C33 C34 C35 C36 0.3(4) . . . . ?
C34 C35 C36 C37 -0.9(4) . . . . ?
C34 C35 C36 Cl1 179.37(19) . . . . ?
C35 C36 C37 C38 0.3(4) . . . . ?
Cl1 C36 C37 C38 -179.9(2) . . . . ?
C34 C33 C38 C37 -1.3(4) . . . . ?
C30 C33 C38 C37 -178.3(2) . . . . ?
C36 C37 C38 C33 0.8(4) . . . . ?
O21 Sc1 O41 C42 -80.7(2) . . . . ?
N1 Sc1 O41 C42 154.2(2) . . . . ?
O14 Sc1 O41 C42 44.1(3) . . . . ?
N11 Sc1 O41 C42 5.1(2) . . . . ?
Si2 Sc1 O41 C42 122.0(2) . . . . ?
Sc1 O41 C42 C47 -25.6(4) . . . . ?
Sc1 O41 C42 C43 153.79(18) . . . . ?
O41 C42 C43 C44 177.1(2) . . . . ?
C47 C42 C43 C44 -3.5(3) . . . . ?
O41 C42 C43 C50 -3.5(3) . . . . ?
C47 C42 C43 C50 175.8(2) . . . . ?
C42 C43 C44 C45 1.0(3) . . . . ?
C50 C43 C44 C45 -178.3(2) . . . . ?
C43 C44 C45 C46 2.3(4) . . . . ?
C43 C44 C45 C49 -179.9(2) . . . . ?
C44 C45 C46 C47 -3.0(4) . . . . ?
C49 C45 C46 C47 179.1(2) . . . . ?
C45 C46 C47 C42 0.5(4) . . . . ?
C45 C46 C47 C48 -177.5(2) . . . . ?
O41 C42 C47 C46 -177.8(2) . . . . ?
C43 C42 C47 C46 2.8(3) . . . . ?
O41 C42 C47 C48 0.2(3) . . . . ?
C43 C42 C47 C48 -179.2(2) . . . . ?
C12 N11 C48 C47 171.3(2) . . . . ?
C28 N11 C48 C47 50.1(3) . . . . ?
Sc1 N11 C48 C47 -67.1(2) . . . . ?
C46 C47 C48 N11 -132.1(2) . . . . ?
C42 C47 C48 N11 49.9(3) . . . . ?
C44 C43 C50 C53 1.4(3) . . . . ?
C42 C43 C50 C53 -177.9(2) . . . . ?
C44 C43 C50 C51 122.3(2) . . . . ?
C42 C43 C50 C51 -57.0(3) . . . . ?
C44 C43 C50 C52 -119.7(2) . . . . ?
C42 C43 C50 C52 60.9(3) . . . . ?
C51 C50 C53 C58 -26.3(3) . . . . ?
C52 C50 C53 C58 -144.7(3) . . . . ?
C43 C50 C53 C58 94.2(3) . . . . ?
C51 C50 C53 C54 154.9(2) . . . . ?
C52 C50 C53 C54 36.6(3) . . . . ?
C43 C50 C53 C54 -84.6(3) . . . . ?
C58 C53 C54 C55 0.3(4) . . . . ?
C50 C53 C54 C55 179.1(2) . . . . ?
C53 C54 C55 C56 1.2(4) . . . . ?
C54 C55 C56 C57 -1.8(4) . . . . ?
C54 C55 C56 Cl2 178.91(19) . . . . ?
C55 C56 C57 C58 0.8(4) . . . . ?
Cl2 C56 C57 C58 -179.9(2) . . . . ?
C56 C57 C58 C53 0.8(5) . . . . ?
C54 C53 C58 C57 -1.3(4) . . . . ?
C50 C53 C58 C57 179.9(3) . . . . ?


#----------------------------------------------------------------------------#
# END OF CIF FILE FOR YC273
#----------------------------------------------------------------------------#
_database_code_depnum_ccdc_archive 'CCDC 1002400'
