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

#\#CIF_1.1

#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2013-04-23 at 11:00:41
#  Using CIFtbx version 2.6.2 16 Jun 1998

#  Dictionary name : cif_core.dic
#  Dictionary vers : 2.4
#  Request file    : d:\wingx\files\archive.reqdat
#  CIF files read  : i11702 i11702_sav

#------------------ SECTION 1. GLOBAL INFORMATION ---------------------------#

data_global

#------------------ AUDIT DETAILS -------------------------------------------#

_audit_creation_date             2013-04-23
_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
_audit_update_record             ?

#------------------ AUTHOR DETAILS -------------------------------------------#

# Name and address of author for correspondence

_publ_contact_author_name        'Bloggs, Joe J.'
_publ_contact_author_address     
;
Department of Chemistry
University of Anywhere
Sometown
Somewhere, UK
;
_publ_contact_author_email       j.bloggs@anywhere.ac.uk
_publ_contact_author_fax         00(000)0000000
_publ_contact_author_phone       00(000)0000000


# Insert blank lines between references

_publ_section_references         
;
Blessing, R. H. (1995) Acta Cryst., A51, 33-38.
 
Blessing, R. H. (1987) Cryst. Rev. 1, 3-58.
 
Blessing, R. H. (1989) J. Appl. Cryst. 22, 396-397.
 
Bruker (2007) APEX2 (Version 2.1-4), SAINT (version 7.34A), SADABS
(version 2007/4), BrukerAXS Inc, Madison, Wisconsin, USA.
 
Cremer, D. & Pople, J.A. (1975). J. Am. Chem. Soc. 97, 1354-1358.
 
Flack H. D. & Bernardinelli, G. (71999). Acta Cryst. A55, 908-915.
 
Flack H. D. & Bernardinelli, G. (2000). J. Appl. Cryst. 33, 1143-1148.
 
Lehman, M. S. and Larsen, F. K. (1974) Acta. Cryst. A30, 580
 
LePage, Y. (1987). J. Appl. Cryst. 20, 264-269.
 
North, A. C. T., Phillips, D. C. & Mathews, F. S. (1968) Acta Cryst,
 A24, 351-359
 
Streltsov, V. A. & Zavodnik, V. E. (1989) Sov. Phys. Crystallogr.
 34, 824-828
 
Streltsov, V. A. & Zavodnik, V. E. (1990) Sov. Phys. Crystallogr.
 35, 281.
 
ABSCOR: Higashi, T. (1995). ABSCOR. Rigaku Corporation, Tokyo, Japan.
 
APEX, APEX2, SMART, SAINT, SAINT-Plus: Bruker (2007). Program name(s).
Bruker AXS Inc., Madison, Wisconsin, USA.
[Older versions (pre-1997) should refer to Siemens Analytical X-ray
Instruments Inc. instead of Bruker AXS.]
 
CAD-4 Software: Enraf-Nonius (1989). CAD-4 Software (or CAD-4 EXPRESS).
Enraf-Nonius, Delft, The Netherlands.
 
Cambridge Structural Database: Allen, F. R. (2002). Acta Cryst. B58, 380-388.
 
CAMERON: Watkin, D. J., Prout, C. K. & Pearce, L. J. (1996). CAMERON.
Chemical Crystallography Laboratory, Oxford, England.
 
CrysAlis CCD, CrysAlis RED and associated programs: Oxford Diffraction (2006).
Program name(s). Oxford Diffraction Ltd, Abingdon, England.
 
CRYSTALS: Betteridge, P. W., Carruthers, J. R., Cooper, R. I., Prout, K. &
Watkin, D. J. (2003). J. Appl. Cryst. 36, 1487.
 
COLLECT: Nonius [or Hooft, R. W. W.] (1998). COLLECT. Nonius BV, Delft,
The Netherlands.
 
DENZO/SCALEPACK:  Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology,
Vol. 276, Macromolecular Crystallography, Part A, edited by C. W. Carter Jr
& R. M. Sweet, pp. 307-326. New York: Academic Press.
 
DIAMOND: Brandenburg, K. [or Brandenburg, K. & Putz, H., or Brandenburg, K.
& Berndt, M.] (1999). DIAMOND. Crystal Impact GbR, Bonn, Germany.
 
DIF4 and REDU4: Stoe & Cie (1991). Program name(s). Stoe & Cie, Darmstadt,
Germany.
 
DIFABS: Walker, N. &  Stuart, D. (1983). Acta Cryst., A39, 158 - 166.
 
DIRAX: Duisenberg, A. J. M. (1992). J. Appl. Cryst. 25, 92-96.
 
DIRDIF99: Beurskens, P.T., Beurskens, G., de Gelder, R., Garciía-Granda,
S., Gould, R.O., Israel, R. & Smits, J.M.M. (1999) The DIRDIF-99 program
system, Technical Report of the Crystallography Laboratory, University of
Nijmegen, The Netherlands.
 
enCIFer: Allen, F. H., Johnson, O., Shields, G. P., Smith, B. R. & Towler,
M. (2004). J. Appl. Cryst. 37, 335-338.
 
EVALCCD: Duisenberg, A. J. M., Kroon-Batenburg, L. M. J. & Schreurs,
A. M. M. (2003). J. Appl. Cryst. 36, 220-229.
 
JANA2000: Petricek, V. & Dusek, M. (2000). JANA2000. Institute of Physics,
Czech Academy of Sciences, Prague, Czech Republic.
 
Mercury: Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., Shields,
G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). J. Appl. Cryst.
39, 453-457.
 
Mogul: Bruno, I. J., Cole, J. C., Kessler, M., Luo, J., Motherwell,
W. D. S., Purkis, L. H., Smith, B. R., Taylor, R., Cooper, R. I., Harris,
S. E. & Orpen, A. G. (2004). J. Chem. Inf. Comput. Sci. 44, 2133-2144.
 
ORTEPII: Johnson, C. K. (1976). ORTEPII. Report ORNL-5138. Oak Ridge
National Laboratory, Tennessee, USA.
 
ORTEPIII:  Burnett, M. N. & Johnson, C. K. (1996). ORTEPIII.
Report ORNL-6895. Oak Ridge National Laboratory, Tennessee, USA.
 
ORTEP-3: Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.
 
PARST: Nardelli, M. (1995). J. Appl. Cryst. 28, 659.
 
PLATON: Spek, A. L. (2003). J. Appl. Cryst. 36, 7-13.
 
PROCESS: Rigaku (1996). PROCESS. Rigaku Corporation, Tokyo, Japan.
 
PROCESS-AUTO: Rigaku (1998). PROCESS-AUTO. Rigaku Corporation, Tokyo, Japan.
 
publCIF: Westrip, S. P. (2008). publCIF. In preparation.
 
SADABS, TWINABS: Bruker (2001). Program name. Bruker AXS Inc., Madison,
Wisconsin, USA. or Sheldrick, G. M. (1996). Program name. University of
Göttingen, Germany.
 
SHELX Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
 
SIR92: Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla,
M. C., Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.
 
SIR97: Altomare, A., Burla, M. C., Camalli, M., Cascarano, G. L.,
Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G., Polidori, G. &
Spagna, R. (1999). J. Appl. Cryst. 32, 115-119.
 
SIR2002: Burla, M. C., Camalli, M., Carrozzini, B., Cascarano, G. L.,
Giacovazzo, C., Polidori, G. & Spagna, R. (2003). J. Appl. Cryst. 36, 1103.
 
SUPERFLIP Palatinus, L. & Chapuis, G. (2007) J. Appl. Cryst. 40, 786-790.
 
TEXSAN: Molecular Structure Corporation & Rigaku (2000). TEXSAN. MSC,
The Woodlands, Texas, USA, and Rigaku Corporation, Tokyo, Japan.
 
WinGX: Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837-838.
 
X-AREA, X-RED, X-RED32, X-SHAPE:  Stoe & Cie (2002). Program name(s).
Stoe & Cie GmbH, Darmstadt, Germany.
 
XCAD4: Harms, K. & Wocadlo, S. (1995). XCAD4. University of Marburg, Germany.
 
XSCANS: Siemens (1994). XSCANS. Siemens Analytical X-ray Instruments Inc.,
Madison, Wisconsin, USA.
 
;

#------------------  SECTION 2. COMPOUND(S) DETAILS -------------------------#

data_i11702

_audit_creation_date             2013-04-23T11:00:41-00:00
_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
_publ_requested_category         FM

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C168 H124 Cu3 K3 N22'
_chemical_formula_sum            'C168 H124 Cu3 K3 N22'
_chemical_formula_weight         2758.81

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
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                   14.0666(3)
_cell_length_b                   17.4108(4)
_cell_length_c                   26.8525(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.7670(10)
_cell_angle_gamma                90
_cell_volume                     6562.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    7955
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      25.98

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

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2860
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS, 1996'
_exptl_absorpt_correction_T_min  0.7011
_exptl_absorpt_correction_T_max  0.7454

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

_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_number            47735
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.39
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_reflns_number_total             11597
_reflns_number_gt                8244
_reflns_threshold_expression     >2σ(I)

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   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 > 2σ(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)+(0.0598P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11597
_refine_ls_number_parameters     886
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.1182
_refine_ls_wR_factor_gt          0.0943
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_restrained_S_all      1.06
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.093

#----------------------------------------------------------------------------#
#                   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
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
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'

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
Cu1 Cu 0.69005(2) 0.046760(19) 0.254120(13) 0.02301(11) Uani 1 1 d . . .
Cu2 Cu 0 0 0 0.02098(14) Uani 1 2 d S . .
K1 K -0.26734(4) -0.00265(3) 0.53276(2) 0.02341(16) Uani 1 1 d . . .
K2 K 0 0 0.5 0.0205(2) Uani 1 2 d S . .
N1 N 0.77027(15) 0.11810(13) 0.28726(8) 0.0208(5) Uani 1 1 d . . .
N14 N 0.60823(15) -0.02417(13) 0.22179(8) 0.0214(5) Uani 1 1 d . . .
N27 N -0.07075(16) -0.01277(13) 0.05623(8) 0.0210(5) Uani 1 1 d . . .
N40 N 0.06185(15) -0.06020(13) 0.40732(9) 0.0213(5) Uani 1 1 d . . .
N49 N 0.11490(15) -0.13586(13) 0.49494(8) 0.0223(6) Uani 1 1 d . . .
N54 N -0.29312(15) 0.04338(13) 0.63204(8) 0.0219(6) Uani 1 1 d . . .
N63 N -0.34181(15) 0.14026(13) 0.55303(8) 0.0210(5) Uani 1 1 d . . .
N68 N -0.42624(16) -0.05714(14) 0.46951(9) 0.0267(6) Uani 1 1 d . . .
N77 N -0.37470(16) -0.14380(14) 0.55221(9) 0.0269(6) Uani 1 1 d . . .
N82 N -0.17827(15) -0.06044(13) 0.44094(9) 0.0213(5) Uani 1 1 d . . .
N91 N -0.13121(15) -0.12729(13) 0.53125(8) 0.0200(5) Uani 1 1 d . . .
C2 C 0.72830(18) 0.16916(16) 0.31920(10) 0.0193(6) Uani 1 1 d . . .
C3 C 0.65194(19) 0.14330(17) 0.34564(10) 0.0247(7) Uani 1 1 d . . .
H3 H 0.6356 0.0916 0.3441 0.03 Uiso 1 1 calc R . .
C4 C 0.6002(2) 0.19204(19) 0.37393(11) 0.0306(8) Uani 1 1 d . . .
H4 H 0.5495 0.1728 0.3906 0.037 Uiso 1 1 calc R . .
C5 C 0.6228(2) 0.26878(18) 0.37778(11) 0.0301(8) Uani 1 1 d . . .
H5 H 0.588 0.3017 0.3969 0.036 Uiso 1 1 calc R . .
C6 C 0.6985(2) 0.29580(17) 0.35248(11) 0.0279(7) Uani 1 1 d . . .
H6 H 0.7145 0.3475 0.3547 0.033 Uiso 1 1 calc R . .
C7 C 0.75080(19) 0.24732(16) 0.32385(10) 0.0219(7) Uani 1 1 d . . .
H7 H 0.8017 0.267 0.3075 0.026 Uiso 1 1 calc R . .
C8 C 0.86407(18) 0.12617(15) 0.27511(10) 0.0180(6) Uani 1 1 d . . .
C9 C 0.89190(19) 0.09178(15) 0.23117(10) 0.0221(7) Uani 1 1 d . . .
H9 H 0.8461 0.0664 0.2107 0.026 Uiso 1 1 calc R . .
C10 C 0.9839(2) 0.09384(16) 0.21695(11) 0.0260(7) Uani 1 1 d . . .
H10 H 0.999 0.07 0.1875 0.031 Uiso 1 1 calc R . .
C11 C 1.0544(2) 0.13137(17) 0.24627(11) 0.0269(7) Uani 1 1 d . . .
H11 H 1.1167 0.1336 0.2367 0.032 Uiso 1 1 calc R . .
C12 C 1.02940(19) 0.16529(16) 0.28994(10) 0.0230(7) Uani 1 1 d . . .
H12 H 1.076 0.1903 0.3101 0.028 Uiso 1 1 calc R . .
C13 C 0.93694(18) 0.16318(16) 0.30456(10) 0.0205(6) Uani 1 1 d . . .
H13 H 0.9227 0.1866 0.3343 0.025 Uiso 1 1 calc R . .
C15 C 0.63463(19) -0.10090(16) 0.22029(10) 0.0211(7) Uani 1 1 d . . .
C16 C 0.73171(19) -0.12053(17) 0.22091(10) 0.0235(7) Uani 1 1 d . . .
H16 H 0.7767 -0.0815 0.2202 0.028 Uiso 1 1 calc R . .
C17 C 0.7621(2) -0.19557(17) 0.22258(10) 0.0256(7) Uani 1 1 d . . .
H17 H 0.827 -0.2062 0.2236 0.031 Uiso 1 1 calc R . .
C18 C 0.6976(2) -0.25543(17) 0.22281(11) 0.0291(7) Uani 1 1 d . . .
H18 H 0.7182 -0.3062 0.2237 0.035 Uiso 1 1 calc R . .
C19 C 0.6013(2) -0.23780(17) 0.22173(11) 0.0276(7) Uani 1 1 d . . .
H19 H 0.5567 -0.2773 0.2217 0.033 Uiso 1 1 calc R . .
C20 C 0.5708(2) -0.16267(16) 0.22067(10) 0.0246(7) Uani 1 1 d . . .
H20 H 0.5059 -0.1526 0.2202 0.03 Uiso 1 1 calc R . .
C21 C 0.52270(19) 0.00123(16) 0.19912(10) 0.0205(7) Uani 1 1 d . . .
C22 C 0.48429(19) 0.07117(17) 0.21398(11) 0.0243(7) Uani 1 1 d . . .
H22 H 0.5138 0.0969 0.2411 0.029 Uiso 1 1 calc R . .
C23 C 0.4045(2) 0.10326(17) 0.18989(11) 0.0297(7) Uani 1 1 d . . .
H23 H 0.3825 0.1506 0.2002 0.036 Uiso 1 1 calc R . .
C24 C 0.3569(2) 0.06528(18) 0.15034(12) 0.0310(8) Uani 1 1 d . . .
H24 H 0.3024 0.0863 0.1343 0.037 Uiso 1 1 calc R . .
C25 C 0.3920(2) -0.00414(18) 0.13528(11) 0.0310(8) Uani 1 1 d . . .
H25 H 0.3606 -0.0302 0.1088 0.037 Uiso 1 1 calc R . .
C26 C 0.4730(2) -0.03587(17) 0.15878(11) 0.0256(7) Uani 1 1 d . . .
H26 H 0.4952 -0.0828 0.1477 0.031 Uiso 1 1 calc R . .
C28 C -0.02040(19) -0.03555(15) 0.10042(10) 0.0196(6) Uani 1 1 d . . .
C29 C 0.0736(2) -0.00947(16) 0.11017(10) 0.0233(7) Uani 1 1 d . . .
H29 H 0.0989 0.0253 0.0883 0.028 Uiso 1 1 calc R . .
C30 C 0.1294(2) -0.03411(17) 0.15121(11) 0.0261(7) Uani 1 1 d . . .
H30 H 0.1916 -0.0162 0.1563 0.031 Uiso 1 1 calc R . .
C31 C 0.09436(19) -0.08497(16) 0.18494(10) 0.0235(7) Uani 1 1 d . . .
H31 H 0.132 -0.1012 0.2127 0.028 Uiso 1 1 calc R . .
C32 C 0.00217(19) -0.11106(16) 0.17634(10) 0.0215(7) Uani 1 1 d . . .
H32 H -0.0225 -0.1452 0.1988 0.026 Uiso 1 1 calc R . .
C33 C -0.05429(19) -0.08755(15) 0.13515(10) 0.0196(6) Uani 1 1 d . . .
H33 H -0.116 -0.1065 0.1303 0.023 Uiso 1 1 calc R . .
C34 C -0.1700(2) -0.00667(15) 0.05494(10) 0.0196(6) Uani 1 1 d . . .
C35 C -0.2228(2) 0.00390(15) 0.09695(11) 0.0234(7) Uani 1 1 d . . .
H35 H -0.1906 0.0063 0.1283 0.028 Uiso 1 1 calc R . .
C36 C -0.3205(2) 0.01091(16) 0.09358(11) 0.0261(7) Uani 1 1 d . . .
H36 H -0.3526 0.0177 0.1224 0.031 Uiso 1 1 calc R . .
C37 C -0.3715(2) 0.00805(16) 0.04766(11) 0.0287(7) Uani 1 1 d . . .
H37 H -0.4376 0.0115 0.0453 0.034 Uiso 1 1 calc R . .
C38 C -0.3212(2) -0.00003(16) 0.00563(11) 0.0290(7) Uani 1 1 d . . .
H38 H -0.3538 -0.0004 -0.0256 0.035 Uiso 1 1 calc R . .
C39 C -0.2237(2) -0.00758(16) 0.00895(11) 0.0261(7) Uani 1 1 d . . .
H39 H -0.1922 -0.0135 -0.0202 0.031 Uiso 1 1 calc R . .
C41 C 0.0368(2) -0.02576(18) 0.36418(11) 0.0274(7) Uani 1 1 d . . .
H41 H 0.0163 0.025 0.3652 0.033 Uiso 1 1 calc R . .
C42 C 0.0392(2) -0.06059(19) 0.31736(11) 0.0322(8) Uani 1 1 d . . .
H42 H 0.0222 -0.0335 0.2883 0.039 Uiso 1 1 calc R . .
C43 C 0.0672(2) -0.13534(19) 0.31550(11) 0.0301(8) Uani 1 1 d . . .
H43 H 0.0693 -0.1599 0.2849 0.036 Uiso 1 1 calc R . .
C44 C 0.1204(2) -0.25400(17) 0.35931(12) 0.0289(7) Uani 1 1 d . . .
H44 H 0.1232 -0.2796 0.3291 0.035 Uiso 1 1 calc R . .
C45 C 0.1422(2) -0.29156(18) 0.40197(13) 0.0329(8) Uani 1 1 d . . .
H45 H 0.1593 -0.3431 0.401 0.039 Uiso 1 1 calc R . .
C46 C 0.1607(2) -0.29238(19) 0.49469(13) 0.0361(8) Uani 1 1 d . . .
H46 H 0.1759 -0.3444 0.4951 0.043 Uiso 1 1 calc R . .
C47 C 0.1586(2) -0.25257(19) 0.53832(13) 0.0371(8) Uani 1 1 d . . .
H47 H 0.1718 -0.277 0.5688 0.045 Uiso 1 1 calc R . .
C48 C 0.1365(2) -0.17489(18) 0.53650(11) 0.0304(8) Uani 1 1 d . . .
H48 H 0.137 -0.1484 0.5666 0.036 Uiso 1 1 calc R . .
C50 C 0.08969(18) -0.13517(15) 0.40507(10) 0.0184(6) Uani 1 1 d . . .
C51 C 0.09284(18) -0.17517(17) 0.35957(11) 0.0226(7) Uani 1 1 d . . .
C52 C 0.11551(18) -0.17531(16) 0.45110(10) 0.0188(6) Uani 1 1 d . . .
C53 C 0.13955(19) -0.25397(17) 0.44884(11) 0.0257(7) Uani 1 1 d . . .
C55 C -0.2758(2) -0.00297(17) 0.67043(11) 0.0270(7) Uani 1 1 d . . .
H55 H -0.254 -0.0522 0.664 0.032 Uiso 1 1 calc R . .
C56 C -0.2878(2) 0.0166(2) 0.71993(12) 0.0331(8) Uani 1 1 d . . .
H56 H -0.2764 -0.0191 0.7454 0.04 Uiso 1 1 calc R . .
C57 C -0.31647(19) 0.0892(2) 0.73022(11) 0.0319(8) Uani 1 1 d . . .
H57 H -0.3247 0.1037 0.763 0.038 Uiso 1 1 calc R . .
C58 C -0.3622(2) 0.21998(19) 0.69926(12) 0.0327(8) Uani 1 1 d . . .
H58 H -0.3671 0.2375 0.7317 0.039 Uiso 1 1 calc R . .
C59 C -0.3817(2) 0.26758(18) 0.66080(12) 0.0329(8) Uani 1 1 d . . .
H59 H -0.3992 0.318 0.6671 0.04 Uiso 1 1 calc R . .
C60 C -0.4009(2) 0.29054(18) 0.56969(13) 0.0331(8) Uani 1 1 d . . .
H60 H -0.4198 0.3409 0.5749 0.04 Uiso 1 1 calc R . .
C61 C -0.3969(2) 0.26287(18) 0.52238(13) 0.0336(8) Uani 1 1 d . . .
H61 H -0.4137 0.2937 0.4949 0.04 Uiso 1 1 calc R . .
C62 C -0.36713(19) 0.18763(17) 0.51614(11) 0.0267(7) Uani 1 1 d . . .
H62 H -0.3649 0.1693 0.4837 0.032 Uiso 1 1 calc R . .
C64 C -0.32300(18) 0.11599(16) 0.64186(10) 0.0205(7) Uani 1 1 d . . .
C65 C -0.33364(18) 0.14208(18) 0.69096(10) 0.0243(7) Uani 1 1 d . . .
C66 C -0.34669(18) 0.16718(16) 0.60030(10) 0.0190(6) Uani 1 1 d . . .
C67 C -0.37630(19) 0.24277(17) 0.61048(11) 0.0258(7) Uani 1 1 d . . .
C69 C -0.4564(2) -0.01773(17) 0.42941(12) 0.0299(8) Uani 1 1 d . . .
H69 H -0.477 0.0324 0.4338 0.036 Uiso 1 1 calc R . .
C70 C -0.4594(2) -0.04683(18) 0.38063(12) 0.0314(8) Uani 1 1 d . . .
H70 H -0.4807 -0.0165 0.3536 0.038 Uiso 1 1 calc R . .
C71 C -0.43011(19) -0.12086(18) 0.37362(12) 0.0301(8) Uani 1 1 d . . .
H71 H -0.4296 -0.1411 0.3416 0.036 Uiso 1 1 calc R . .
C72 C -0.3740(2) -0.24476(17) 0.41105(12) 0.0292(7) Uani 1 1 d . . .
H72 H -0.3725 -0.2669 0.3796 0.035 Uiso 1 1 calc R . .
C73 C -0.3511(2) -0.28735(18) 0.45173(12) 0.0313(8) Uani 1 1 d . . .
H73 H -0.3342 -0.3386 0.4479 0.038 Uiso 1 1 calc R . .
C74 C -0.3325(2) -0.29991(18) 0.54410(12) 0.0302(8) Uani 1 1 d . . .
H74 H -0.3175 -0.3517 0.5416 0.036 Uiso 1 1 calc R . .
C75 C -0.3356(2) -0.26657(18) 0.58968(12) 0.0309(8) Uani 1 1 d . . .
H75 H -0.3245 -0.2952 0.6187 0.037 Uiso 1 1 calc R . .
C76 C -0.3559(2) -0.18824(18) 0.59187(12) 0.0299(7) Uani 1 1 d . . .
H76 H -0.3563 -0.1656 0.6232 0.036 Uiso 1 1 calc R . .
C78 C -0.40090(18) -0.13181(16) 0.46284(11) 0.0226(7) Uani 1 1 d . . .
C79 C -0.40095(19) -0.16576(17) 0.41518(11) 0.0263(7) Uani 1 1 d . . .
C80 C -0.37497(18) -0.17749(16) 0.50677(11) 0.0228(7) Uani 1 1 d . . .
C81 C -0.35208(19) -0.25574(16) 0.50052(11) 0.0252(7) Uani 1 1 d . . .
C83 C -0.20258(19) -0.02992(17) 0.39670(11) 0.0261(7) Uani 1 1 d . . .
H83 H -0.2214 0.0213 0.3957 0.031 Uiso 1 1 calc R . .
C84 C -0.2017(2) -0.06950(18) 0.35162(11) 0.0298(8) Uani 1 1 d . . .
H84 H -0.2197 -0.0451 0.3217 0.036 Uiso 1 1 calc R . .
C85 C -0.17407(19) -0.14468(18) 0.35213(11) 0.0280(7) Uani 1 1 d . . .
H85 H -0.1726 -0.1722 0.3225 0.034 Uiso 1 1 calc R . .
C86 C -0.11742(19) -0.25821(17) 0.40147(12) 0.0269(7) Uani 1 1 d . . .
H86 H -0.1139 -0.2868 0.3724 0.032 Uiso 1 1 calc R . .
C87 C -0.09386(19) -0.29131(17) 0.44600(11) 0.0265(7) Uani 1 1 d . . .
H87 H -0.0742 -0.3423 0.4472 0.032 Uiso 1 1 calc R . .
C88 C -0.07670(19) -0.28197(17) 0.53821(11) 0.0256(7) Uani 1 1 d . . .
H88 H -0.0587 -0.3333 0.5408 0.031 Uiso 1 1 calc R . .
C89 C -0.0819(2) -0.23806(17) 0.57997(11) 0.0270(7) Uani 1 1 d . . .
H89 H -0.0672 -0.2588 0.6115 0.032 Uiso 1 1 calc R . .
C90 C -0.1094(2) -0.16182(16) 0.57465(11) 0.0248(7) Uani 1 1 d . . .
H90 H -0.1129 -0.1328 0.6035 0.03 Uiso 1 1 calc R . .
C92 C -0.15155(18) -0.13552(15) 0.44171(10) 0.0184(6) Uani 1 1 d . . .
C93 C -0.14777(18) -0.17985(16) 0.39815(11) 0.0223(7) Uani 1 1 d . . .
C94 C -0.12616(18) -0.17100(16) 0.48927(10) 0.0189(6) Uani 1 1 d . . .
C95 C -0.09877(19) -0.24888(16) 0.49123(11) 0.0215(7) Uani 1 1 d . . .



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

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Cu1 N14 1.863(2) . ?
Cu1 N1 1.864(2) . ?
Cu2 N27 1.875(2) 3 ?
Cu2 N27 1.875(2) . ?
K1 N63 2.768(2) . ?
K1 N54 2.830(2) . ?
K1 N68 2.878(2) . ?
K1 N91 2.896(2) . ?
K1 N77 2.949(2) . ?
K1 N82 3.011(2) . ?
K1 N49 3.343(2) 3_556 ?
K1 N40 3.395(2) 3_556 ?
K1 C78 3.413(3) . ?
K1 C80 3.451(3) . ?
K1 K2 3.9183(6) . ?
K2 N49 2.873(2) . ?
K2 N49 2.873(2) 3_556 ?
K2 N40 2.887(2) 3_556 ?
K2 N40 2.887(2) . ?
K2 N91 3.037(2) . ?
K2 N91 3.037(2) 3_556 ?
K2 N82 3.064(2) . ?
K2 N82 3.064(2) 3_556 ?
K2 C94 3.468(3) . ?
K2 C94 3.468(3) 3_556 ?
K2 C92 3.482(3) . ?
K2 C92 3.482(3) 3_556 ?
N1 C8 1.387(3) . ?
N1 C2 1.393(3) . ?
N14 C21 1.385(3) . ?
N14 C15 1.388(3) . ?
N27 C28 1.399(3) . ?
N27 C34 1.399(4) . ?
N40 C41 1.331(4) . ?
N40 C50 1.365(3) . ?
N40 K1 3.395(2) 3_556 ?
N49 C48 1.325(4) . ?
N49 C52 1.363(3) . ?
N49 K1 3.343(2) 3_556 ?
N54 C55 1.319(3) . ?
N54 C64 1.363(3) . ?
N63 C62 1.320(3) . ?
N63 C66 1.359(3) . ?
N68 C69 1.323(4) . ?
N68 C78 1.363(3) . ?
N77 C76 1.329(4) . ?
N77 C80 1.354(4) . ?
N82 C83 1.326(4) . ?
N82 C92 1.360(3) . ?
N91 C90 1.329(3) . ?
N91 C94 1.366(3) . ?
C2 C3 1.400(4) . ?
C2 C7 1.401(4) . ?
C3 C4 1.378(4) . ?
C3 H3 0.93 . ?
C4 C5 1.375(4) . ?
C4 H4 0.93 . ?
C5 C6 1.383(4) . ?
C5 H5 0.93 . ?
C6 C7 1.386(4) . ?
C6 H6 0.93 . ?
C7 H7 0.93 . ?
C8 C9 1.402(4) . ?
C8 C13 1.409(4) . ?
C9 C10 1.373(4) . ?
C9 H9 0.93 . ?
C10 C11 1.389(4) . ?
C10 H10 0.93 . ?
C11 C12 1.379(4) . ?
C11 H11 0.93 . ?
C12 C13 1.383(4) . ?
C12 H12 0.93 . ?
C13 H13 0.93 . ?
C15 C20 1.401(4) . ?
C15 C16 1.407(4) . ?
C16 C17 1.374(4) . ?
C16 H16 0.93 . ?
C17 C18 1.382(4) . ?
C17 H17 0.93 . ?
C18 C19 1.388(4) . ?
C18 H18 0.93 . ?
C19 C20 1.376(4) . ?
C19 H19 0.93 . ?
C20 H20 0.93 . ?
C21 C22 1.401(4) . ?
C21 C26 1.407(4) . ?
C22 C23 1.376(4) . ?
C22 H22 0.93 . ?
C23 C24 1.386(4) . ?
C23 H23 0.93 . ?
C24 C25 1.376(4) . ?
C24 H24 0.93 . ?
C25 C26 1.381(4) . ?
C25 H25 0.93 . ?
C26 H26 0.93 . ?
C28 C33 1.405(4) . ?
C28 C29 1.407(4) . ?
C29 C30 1.379(4) . ?
C29 H29 0.93 . ?
C30 C31 1.381(4) . ?
C30 H30 0.93 . ?
C31 C32 1.379(4) . ?
C31 H31 0.93 . ?
C32 C33 1.381(4) . ?
C32 H32 0.93 . ?
C33 H33 0.93 . ?
C34 C35 1.403(4) . ?
C34 C39 1.405(4) . ?
C35 C36 1.376(4) . ?
C35 H35 0.93 . ?
C36 C37 1.386(4) . ?
C36 H36 0.93 . ?
C37 C38 1.378(4) . ?
C37 H37 0.93 . ?
C38 C39 1.375(4) . ?
C38 H38 0.93 . ?
C39 H39 0.93 . ?
C41 C42 1.398(4) . ?
C41 H41 0.93 . ?
C42 C43 1.362(4) . ?
C42 H42 0.93 . ?
C43 C51 1.398(4) . ?
C43 H43 0.93 . ?
C44 C45 1.337(4) . ?
C44 C51 1.426(4) . ?
C44 H44 0.93 . ?
C45 C53 1.421(4) . ?
C45 H45 0.93 . ?
C46 C47 1.363(4) . ?
C46 C53 1.415(4) . ?
C46 H46 0.93 . ?
C47 C48 1.388(4) . ?
C47 H47 0.93 . ?
C48 H48 0.93 . ?
C50 C51 1.409(4) . ?
C50 C52 1.445(4) . ?
C52 C53 1.413(4) . ?
C55 C56 1.393(4) . ?
C55 H55 0.93 . ?
C56 C57 1.359(4) . ?
C56 H56 0.93 . ?
C57 C65 1.409(4) . ?
C57 H57 0.93 . ?
C58 C59 1.338(4) . ?
C58 C65 1.436(4) . ?
C58 H58 0.93 . ?
C59 C67 1.425(4) . ?
C59 H59 0.93 . ?
C60 C61 1.363(4) . ?
C60 C67 1.400(4) . ?
C60 H60 0.93 . ?
C61 C62 1.389(4) . ?
C61 H61 0.93 . ?
C62 H62 0.93 . ?
C64 C65 1.412(4) . ?
C64 C66 1.450(4) . ?
C66 C67 1.412(4) . ?
C69 C70 1.402(4) . ?
C69 H69 0.93 . ?
C70 C71 1.370(4) . ?
C70 H70 0.93 . ?
C71 C79 1.402(4) . ?
C71 H71 0.93 . ?
C72 C73 1.342(4) . ?
C72 C79 1.433(4) . ?
C72 H72 0.93 . ?
C73 C81 1.422(4) . ?
C73 H73 0.93 . ?
C74 C75 1.358(4) . ?
C74 C81 1.412(4) . ?
C74 H74 0.93 . ?
C75 C76 1.395(4) . ?
C75 H75 0.93 . ?
C76 H76 0.93 . ?
C78 C79 1.410(4) . ?
C78 C80 1.449(4) . ?
C80 C81 1.412(4) . ?
C83 C84 1.394(4) . ?
C83 H83 0.93 . ?
C84 C85 1.365(4) . ?
C84 H84 0.93 . ?
C85 C93 1.407(4) . ?
C85 H85 0.93 . ?
C86 C87 1.349(4) . ?
C86 C93 1.431(4) . ?
C86 H86 0.93 . ?
C87 C95 1.427(4) . ?
C87 H87 0.93 . ?
C88 C89 1.363(4) . ?
C88 C95 1.403(4) . ?
C88 H88 0.93 . ?
C89 C90 1.388(4) . ?
C89 H89 0.93 . ?
C90 H90 0.93 . ?
C92 C93 1.405(4) . ?
C92 C94 1.442(4) . ?
C94 C95 1.410(4) . ?

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
N14 Cu1 N1 178.99(10) . . ?
N27 Cu2 N27 180.00(19) 3 . ?
N63 K1 N54 59.10(7) . . ?
N63 K1 N68 97.07(7) . . ?
N54 K1 N68 120.45(7) . . ?
N63 K1 N91 159.32(7) . . ?
N54 K1 N91 110.56(7) . . ?
N68 K1 N91 103.49(7) . . ?
N63 K1 N77 120.63(7) . . ?
N54 K1 N77 88.30(7) . . ?
N68 K1 N77 56.14(7) . . ?
N91 K1 N77 74.03(6) . . ?
N63 K1 N82 130.14(7) . . ?
N54 K1 N82 162.18(6) . . ?
N68 K1 N82 75.84(6) . . ?
N91 K1 N82 55.05(6) . . ?
N77 K1 N82 96.43(7) . . ?
N63 K1 N49 69.63(6) . 3_556 ?
N54 K1 N49 97.42(6) . 3_556 ?
N68 K1 N49 126.24(6) . 3_556 ?
N91 K1 N49 95.91(6) . 3_556 ?
N77 K1 N49 169.72(6) . 3_556 ?
N82 K1 N49 75.60(6) . 3_556 ?
N63 K1 N40 86.48(6) . 3_556 ?
N54 K1 N40 67.68(6) . 3_556 ?
N68 K1 N40 171.83(6) . 3_556 ?
N91 K1 N40 72.85(6) . 3_556 ?
N77 K1 N40 127.92(6) . 3_556 ?
N82 K1 N40 96.23(6) . 3_556 ?
N49 K1 N40 48.28(6) 3_556 3_556 ?
N63 K1 C78 119.92(7) . . ?
N54 K1 C78 127.22(7) . . ?
N68 K1 C78 23.07(6) . . ?
N91 K1 C78 80.74(6) . . ?
N77 K1 C78 43.82(7) . . ?
N82 K1 C78 64.72(6) . . ?
N49 K1 C78 133.69(6) 3_556 . ?
N40 K1 C78 153.34(6) 3_556 . ?
N63 K1 C80 131.77(7) . . ?
N54 K1 C80 111.02(7) . . ?
N68 K1 C80 43.65(7) . . ?
N91 K1 C80 67.53(6) . . ?
N77 K1 C80 22.73(6) . . ?
N82 K1 C80 74.94(6) . . ?
N49 K1 C80 150.53(7) 3_556 . ?
N40 K1 C80 136.77(6) 3_556 . ?
C78 K1 C80 24.37(7) . . ?
N63 K1 K2 114.51(5) . . ?
N54 K1 K2 113.11(5) . . ?
N68 K1 K2 126.23(5) . . ?
N91 K1 K2 50.24(4) . . ?
N77 K1 K2 124.04(5) . . ?
N82 K1 K2 50.43(4) . . ?
N49 K1 K2 45.77(4) 3_556 . ?
N40 K1 K2 45.80(4) 3_556 . ?
C78 K1 K2 112.70(5) . . ?
C80 K1 K2 112.32(5) . . ?
N49 K2 N49 180.00(9) . 3_556 ?
N49 K2 N40 122.82(6) . 3_556 ?
N49 K2 N40 57.18(6) 3_556 3_556 ?
N49 K2 N40 57.18(6) . . ?
N49 K2 N40 122.82(6) 3_556 . ?
N40 K2 N40 180.00(4) 3_556 . ?
N49 K2 N91 76.48(6) . . ?
N49 K2 N91 103.52(6) 3_556 . ?
N40 K2 N91 78.68(6) 3_556 . ?
N40 K2 N91 101.32(6) . . ?
N49 K2 N91 103.52(6) . 3_556 ?
N49 K2 N91 76.48(6) 3_556 3_556 ?
N40 K2 N91 101.32(6) 3_556 3_556 ?
N40 K2 N91 78.68(6) . 3_556 ?
N91 K2 N91 180.00(6) . 3_556 ?
N49 K2 N82 97.85(6) . . ?
N49 K2 N82 82.15(6) 3_556 . ?
N40 K2 N82 106.75(6) 3_556 . ?
N40 K2 N82 73.25(6) . . ?
N91 K2 N82 53.20(6) . . ?
N91 K2 N82 126.80(6) 3_556 . ?
N49 K2 N82 82.15(6) . 3_556 ?
N49 K2 N82 97.85(6) 3_556 3_556 ?
N40 K2 N82 73.25(6) 3_556 3_556 ?
N40 K2 N82 106.75(6) . 3_556 ?
N91 K2 N82 126.80(6) . 3_556 ?
N91 K2 N82 53.20(6) 3_556 3_556 ?
N82 K2 N82 180 . 3_556 ?
N49 K2 C94 64.89(6) . . ?
N49 K2 C94 115.11(6) 3_556 . ?
N40 K2 C94 101.64(6) 3_556 . ?
N40 K2 C94 78.36(6) . . ?
N91 K2 C94 23.03(6) . . ?
N91 K2 C94 156.97(6) 3_556 . ?
N82 K2 C94 42.72(6) . . ?
N82 K2 C94 137.28(6) 3_556 . ?
N49 K2 C94 115.11(6) . 3_556 ?
N49 K2 C94 64.89(6) 3_556 3_556 ?
N40 K2 C94 78.36(6) 3_556 3_556 ?
N40 K2 C94 101.64(6) . 3_556 ?
N91 K2 C94 156.97(6) . 3_556 ?
N91 K2 C94 23.03(6) 3_556 3_556 ?
N82 K2 C94 137.28(6) . 3_556 ?
N82 K2 C94 42.72(6) 3_556 3_556 ?
C94 K2 C94 180.00(10) . 3_556 ?
N49 K2 C92 75.55(6) . . ?
N49 K2 C92 104.45(6) 3_556 . ?
N40 K2 C92 115.04(6) 3_556 . ?
N40 K2 C92 64.96(6) . . ?
N91 K2 C92 42.65(6) . . ?
N91 K2 C92 137.35(6) 3_556 . ?
N82 K2 C92 22.85(6) . . ?
N82 K2 C92 157.15(6) 3_556 . ?
C94 K2 C92 23.95(6) . . ?
C94 K2 C92 156.05(6) 3_556 . ?
N49 K2 C92 104.45(6) . 3_556 ?
N49 K2 C92 75.55(6) 3_556 3_556 ?
N40 K2 C92 64.96(6) 3_556 3_556 ?
N40 K2 C92 115.04(6) . 3_556 ?
N91 K2 C92 137.35(6) . 3_556 ?
N91 K2 C92 42.65(6) 3_556 3_556 ?
N82 K2 C92 157.15(6) . 3_556 ?
N82 K2 C92 22.85(6) 3_556 3_556 ?
C94 K2 C92 156.05(6) . 3_556 ?
C94 K2 C92 23.95(6) 3_556 3_556 ?
C92 K2 C92 180 . 3_556 ?
C8 N1 C2 121.9(2) . . ?
C8 N1 Cu1 120.70(18) . . ?
C2 N1 Cu1 116.82(17) . . ?
C21 N14 C15 121.4(2) . . ?
C21 N14 Cu1 119.03(18) . . ?
C15 N14 Cu1 119.55(17) . . ?
C28 N27 C34 119.4(2) . . ?
C28 N27 Cu2 116.79(18) . . ?
C34 N27 Cu2 123.56(18) . . ?
C41 N40 C50 116.9(2) . . ?
C41 N40 K2 120.62(19) . . ?
C50 N40 K2 119.27(17) . . ?
C41 N40 K1 115.81(17) . 3_556 ?
C50 N40 K1 95.25(15) . 3_556 ?
K2 N40 K1 76.70(5) . 3_556 ?
C48 N49 C52 117.0(3) . . ?
C48 N49 K2 118.77(19) . . ?
C52 N49 K2 119.41(16) . . ?
C48 N49 K1 116.25(17) . 3_556 ?
C52 N49 K1 97.51(16) . 3_556 ?
K2 N49 K1 77.74(6) . 3_556 ?
C55 N54 C64 117.4(2) . . ?
C55 N54 K1 122.30(19) . . ?
C64 N54 K1 120.33(17) . . ?
C62 N63 C66 117.2(2) . . ?
C62 N63 K1 120.07(19) . . ?
C66 N63 K1 122.46(17) . . ?
C69 N68 C78 117.4(3) . . ?
C69 N68 K1 120.30(18) . . ?
C78 N68 K1 101.09(16) . . ?
C76 N77 C80 117.3(3) . . ?
C76 N77 K1 123.36(18) . . ?
C80 N77 K1 99.95(17) . . ?
C83 N82 C92 117.0(2) . . ?
C83 N82 K1 120.20(18) . . ?
C92 N82 K1 115.98(17) . . ?
C83 N82 K2 118.70(17) . . ?
C92 N82 K2 96.10(15) . . ?
K1 N82 K2 80.32(6) . . ?
C90 N91 C94 116.7(2) . . ?
C90 N91 K1 116.18(18) . . ?
C94 N91 K1 119.96(16) . . ?
C90 N91 K2 117.59(17) . . ?
C94 N91 K2 96.49(16) . . ?
K1 N91 K2 82.62(6) . . ?
N1 C2 C3 118.5(2) . . ?
N1 C2 C7 124.9(3) . . ?
C3 C2 C7 116.3(3) . . ?
C4 C3 C2 122.1(3) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C5 C4 C3 120.8(3) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 118.3(3) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C5 C6 C7 121.3(3) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C6 C7 C2 121.1(3) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
N1 C8 C9 118.5(2) . . ?
N1 C8 C13 125.6(2) . . ?
C9 C8 C13 115.8(2) . . ?
C10 C9 C8 122.9(3) . . ?
C10 C9 H9 118.5 . . ?
C8 C9 H9 118.5 . . ?
C9 C10 C11 120.4(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 118.1(3) . . ?
C12 C11 H11 121 . . ?
C10 C11 H11 121 . . ?
C11 C12 C13 121.8(3) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C12 C13 C8 121.0(3) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
N14 C15 C20 124.5(2) . . ?
N14 C15 C16 119.7(2) . . ?
C20 C15 C16 115.8(3) . . ?
C17 C16 C15 122.1(3) . . ?
C17 C16 H16 119 . . ?
C15 C16 H16 119 . . ?
C16 C17 C18 121.0(3) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C17 C18 C19 118.2(3) . . ?
C17 C18 H18 120.9 . . ?
C19 C18 H18 120.9 . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C15 122.1(3) . . ?
C19 C20 H20 119 . . ?
C15 C20 H20 119 . . ?
N14 C21 C22 119.5(2) . . ?
N14 C21 C26 124.4(3) . . ?
C22 C21 C26 115.9(3) . . ?
C23 C22 C21 122.5(3) . . ?
C23 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
C22 C23 C24 120.3(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 118.7(3) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C24 C25 C26 121.2(3) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C21 121.4(3) . . ?
C25 C26 H26 119.3 . . ?
C21 C26 H26 119.3 . . ?
N27 C28 C33 124.8(2) . . ?
N27 C28 C29 118.9(2) . . ?
C33 C28 C29 116.1(2) . . ?
C30 C29 C28 121.8(3) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C29 C30 C31 121.0(3) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C32 C31 C30 118.3(3) . . ?
C32 C31 H31 120.9 . . ?
C30 C31 H31 120.9 . . ?
C31 C32 C33 121.4(3) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
C32 C33 C28 121.3(3) . . ?
C32 C33 H33 119.3 . . ?
C28 C33 H33 119.3 . . ?
N27 C34 C35 124.8(2) . . ?
N27 C34 C39 119.9(3) . . ?
C35 C34 C39 115.3(3) . . ?
C36 C35 C34 122.5(3) . . ?
C36 C35 H35 118.7 . . ?
C34 C35 H35 118.7 . . ?
C35 C36 C37 120.8(3) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C38 C37 C36 117.9(3) . . ?
C38 C37 H37 121 . . ?
C36 C37 H37 121 . . ?
C39 C38 C37 121.4(3) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C38 C39 C34 122.1(3) . . ?
C38 C39 H39 118.9 . . ?
C34 C39 H39 118.9 . . ?
N40 C41 C42 124.5(3) . . ?
N40 C41 H41 117.7 . . ?
C42 C41 H41 117.7 . . ?
C43 C42 C41 118.1(3) . . ?
C43 C42 H42 120.9 . . ?
C41 C42 H42 120.9 . . ?
C42 C43 C51 120.1(3) . . ?
C42 C43 H43 119.9 . . ?
C51 C43 H43 119.9 . . ?
C45 C44 C51 120.9(3) . . ?
C45 C44 H44 119.5 . . ?
C51 C44 H44 119.5 . . ?
C44 C45 C53 121.0(3) . . ?
C44 C45 H45 119.5 . . ?
C53 C45 H45 119.5 . . ?
C47 C46 C53 119.5(3) . . ?
C47 C46 H46 120.3 . . ?
C53 C46 H46 120.3 . . ?
C46 C47 C48 118.9(3) . . ?
C46 C47 H47 120.6 . . ?
C48 C47 H47 120.6 . . ?
N49 C48 C47 124.6(3) . . ?
N49 C48 H48 117.7 . . ?
C47 C48 H48 117.7 . . ?
N40 C50 C51 122.4(3) . . ?
N40 C50 C52 118.7(2) . . ?
C51 C50 C52 118.8(2) . . ?
C43 C51 C50 117.9(3) . . ?
C43 C51 C44 121.9(3) . . ?
C50 C51 C44 120.2(3) . . ?
N49 C52 C53 122.7(3) . . ?
N49 C52 C50 118.6(2) . . ?
C53 C52 C50 118.6(2) . . ?
C52 C53 C46 117.2(3) . . ?
C52 C53 C45 120.3(3) . . ?
C46 C53 C45 122.5(3) . . ?
N54 C55 C56 124.6(3) . . ?
N54 C55 H55 117.7 . . ?
C56 C55 H55 117.7 . . ?
C57 C56 C55 118.5(3) . . ?
C57 C56 H56 120.7 . . ?
C55 C56 H56 120.7 . . ?
C56 C57 C65 119.6(3) . . ?
C56 C57 H57 120.2 . . ?
C65 C57 H57 120.2 . . ?
C59 C58 C65 120.7(3) . . ?
C59 C58 H58 119.7 . . ?
C65 C58 H58 119.7 . . ?
C58 C59 C67 121.5(3) . . ?
C58 C59 H59 119.2 . . ?
C67 C59 H59 119.2 . . ?
C61 C60 C67 119.7(3) . . ?
C61 C60 H60 120.1 . . ?
C67 C60 H60 120.1 . . ?
C60 C61 C62 118.5(3) . . ?
C60 C61 H61 120.8 . . ?
C62 C61 H61 120.8 . . ?
N63 C62 C61 124.6(3) . . ?
N63 C62 H62 117.7 . . ?
C61 C62 H62 117.7 . . ?
N54 C64 C65 122.1(3) . . ?
N54 C64 C66 118.6(2) . . ?
C65 C64 C66 119.2(3) . . ?
C57 C65 C64 117.7(3) . . ?
C57 C65 C58 122.5(3) . . ?
C64 C65 C58 119.8(3) . . ?
N63 C66 C67 122.4(3) . . ?
N63 C66 C64 118.9(2) . . ?
C67 C66 C64 118.7(3) . . ?
C60 C67 C66 117.6(3) . . ?
C60 C67 C59 122.4(3) . . ?
C66 C67 C59 120.0(3) . . ?
N68 C69 C70 124.1(3) . . ?
N68 C69 H69 117.9 . . ?
C70 C69 H69 117.9 . . ?
C71 C70 C69 118.5(3) . . ?
C71 C70 H70 120.7 . . ?
C69 C70 H70 120.7 . . ?
C70 C71 C79 119.3(3) . . ?
C70 C71 H71 120.3 . . ?
C79 C71 H71 120.3 . . ?
C73 C72 C79 121.2(3) . . ?
C73 C72 H72 119.4 . . ?
C79 C72 H72 119.4 . . ?
C72 C73 C81 121.3(3) . . ?
C72 C73 H73 119.3 . . ?
C81 C73 H73 119.3 . . ?
C75 C74 C81 119.9(3) . . ?
C75 C74 H74 120.1 . . ?
C81 C74 H74 120.1 . . ?
C74 C75 C76 118.3(3) . . ?
C74 C75 H75 120.8 . . ?
C76 C75 H75 120.8 . . ?
N77 C76 C75 124.5(3) . . ?
N77 C76 H76 117.8 . . ?
C75 C76 H76 117.8 . . ?
N68 C78 C79 122.3(3) . . ?
N68 C78 C80 118.1(3) . . ?
C79 C78 C80 119.6(3) . . ?
N68 C78 K1 55.84(14) . . ?
C79 C78 K1 138.00(18) . . ?
C80 C78 K1 79.27(15) . . ?
C71 C79 C78 118.2(3) . . ?
C71 C79 C72 122.6(3) . . ?
C78 C79 C72 119.2(3) . . ?
N77 C80 C81 122.5(3) . . ?
N77 C80 C78 118.8(3) . . ?
C81 C80 C78 118.7(3) . . ?
N77 C80 K1 57.33(14) . . ?
C81 C80 K1 140.76(18) . . ?
C78 C80 K1 76.36(15) . . ?
C74 C81 C80 117.4(3) . . ?
C74 C81 C73 122.6(3) . . ?
C80 C81 C73 119.9(3) . . ?
N82 C83 C84 124.3(3) . . ?
N82 C83 H83 117.8 . . ?
C84 C83 H83 117.8 . . ?
C85 C84 C83 118.9(3) . . ?
C85 C84 H84 120.5 . . ?
C83 C84 H84 120.5 . . ?
C84 C85 C93 119.0(3) . . ?
C84 C85 H85 120.5 . . ?
C93 C85 H85 120.5 . . ?
C87 C86 C93 121.2(3) . . ?
C87 C86 H86 119.4 . . ?
C93 C86 H86 119.4 . . ?
C86 C87 C95 120.7(3) . . ?
C86 C87 H87 119.7 . . ?
C95 C87 H87 119.7 . . ?
C89 C88 C95 119.3(3) . . ?
C89 C88 H88 120.4 . . ?
C95 C88 H88 120.4 . . ?
C88 C89 C90 118.8(3) . . ?
C88 C89 H89 120.6 . . ?
C90 C89 H89 120.6 . . ?
N91 C90 C89 124.7(3) . . ?
N91 C90 H90 117.6 . . ?
C89 C90 H90 117.6 . . ?
N82 C92 C93 122.7(2) . . ?
N82 C92 C94 118.5(2) . . ?
C93 C92 C94 118.8(2) . . ?
N82 C92 K2 61.05(13) . . ?
C93 C92 K2 133.69(18) . . ?
C94 C92 K2 77.50(14) . . ?
C92 C93 C85 118.0(3) . . ?
C92 C93 C86 120.0(3) . . ?
C85 C93 C86 122.0(3) . . ?
N91 C94 C95 122.3(2) . . ?
N91 C94 C92 118.0(2) . . ?
C95 C94 C92 119.7(2) . . ?
N91 C94 K2 60.47(13) . . ?
C95 C94 K2 133.28(17) . . ?
C92 C94 K2 78.55(15) . . ?
C88 C95 C94 118.2(3) . . ?
C88 C95 C87 122.2(3) . . ?
C94 C95 C87 119.7(3) . . ?

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 979244'
#\#CIF_1.1

#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2012-02-02 at 01:46:01
#  Using CIFtbx version 2.6.2 16 Jun 1998

#  Dictionary name : cif_core.dic
#  Dictionary vers : 2.4
#  Request file    : c:\wingx\files\archive.reqdat
#  CIF files read  : sgy023_1 sgy023_1

#------------------ SECTION 1. GLOBAL INFORMATION ---------------------------#

data_global

#------------------ AUDIT DETAILS -------------------------------------------#

_audit_creation_date             2012-02-02
_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
_audit_update_record             ?

#------------------ AUTHOR DETAILS -------------------------------------------#

# Name and address of author for correspondence

_publ_contact_author_name        'Bloggs, Joe J.'
_publ_contact_author_address     
;
Department of Chemistry
University of Anywhere
Sometown
Somewhere, UK
;
_publ_contact_author_email       j.bloggs@anywhere.ac.uk
_publ_contact_author_fax         00(000)0000000
_publ_contact_author_phone       00(000)0000000


# Insert blank lines between references

_publ_section_references         
;
Blessing, R. H. (1995) Acta Cryst., A51, 33-38.
 
Blessing, R. H. (1987) Cryst. Rev. 1, 3-58.
 
Blessing, R. H. (1989) J. Appl. Cryst. 22, 396-397.
 
Bruker (2007) APEX2 (Version 2.1-4), SAINT (version 7.34A), SADABS
(version 2007/4), BrukerAXS Inc, Madison, Wisconsin, USA.
 
Cremer, D. & Pople, J.A. (1975). J. Am. Chem. Soc. 97, 1354-1358.
 
Flack H. D. & Bernardinelli, G. (71999). Acta Cryst. A55, 908-915.
 
Flack H. D. & Bernardinelli, G. (2000). J. Appl. Cryst. 33, 1143-1148.
 
Lehman, M. S. and Larsen, F. K. (1974) Acta. Cryst. A30, 580
 
LePage, Y. (1987). J. Appl. Cryst. 20, 264-269.
 
North, A. C. T., Phillips, D. C. & Mathews, F. S. (1968) Acta Cryst,
 A24, 351-359
 
Streltsov, V. A. & Zavodnik, V. E. (1989) Sov. Phys. Crystallogr.
 34, 824-828
 
Streltsov, V. A. & Zavodnik, V. E. (1990) Sov. Phys. Crystallogr.
 35, 281.
 
ABSCOR: Higashi, T. (1995). ABSCOR. Rigaku Corporation, Tokyo, Japan.
 
APEX, APEX2, SMART, SAINT, SAINT-Plus: Bruker (2007). Program name(s).
Bruker AXS Inc., Madison, Wisconsin, USA.
[Older versions (pre-1997) should refer to Siemens Analytical X-ray
Instruments Inc. instead of Bruker AXS.]
 
CAD-4 Software: Enraf-Nonius (1989). CAD-4 Software (or CAD-4 EXPRESS).
Enraf-Nonius, Delft, The Netherlands.
 
Cambridge Structural Database: Allen, F. R. (2002). Acta Cryst. B58, 380-388.
 
CAMERON: Watkin, D. J., Prout, C. K. & Pearce, L. J. (1996). CAMERON.
Chemical Crystallography Laboratory, Oxford, England.
 
CrysAlis CCD, CrysAlis RED and associated programs: Oxford Diffraction (2006).
Program name(s). Oxford Diffraction Ltd, Abingdon, England.
 
CRYSTALS: Betteridge, P. W., Carruthers, J. R., Cooper, R. I., Prout, K. &
Watkin, D. J. (2003). J. Appl. Cryst. 36, 1487.
 
COLLECT: Nonius [or Hooft, R. W. W.] (1998). COLLECT. Nonius BV, Delft,
The Netherlands.
 
DENZO/SCALEPACK:  Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology,
Vol. 276, Macromolecular Crystallography, Part A, edited by C. W. Carter Jr
& R. M. Sweet, pp. 307-326. New York: Academic Press.
 
DIAMOND: Brandenburg, K. [or Brandenburg, K. & Putz, H., or Brandenburg, K.
& Berndt, M.] (1999). DIAMOND. Crystal Impact GbR, Bonn, Germany.
 
DIF4 and REDU4: Stoe & Cie (1991). Program name(s). Stoe & Cie, Darmstadt,
Germany.
 
DIFABS: Walker, N. &  Stuart, D. (1983). Acta Cryst., A39, 158 - 166.
 
DIRAX: Duisenberg, A. J. M. (1992). J. Appl. Cryst. 25, 92-96.
 
DIRDIF99: Beurskens, P.T., Beurskens, G., de Gelder, R., Garciía-Granda,
S., Gould, R.O., Israel, R. & Smits, J.M.M. (1999) The DIRDIF-99 program
system, Technical Report of the Crystallography Laboratory, University of
Nijmegen, The Netherlands.
 
enCIFer: Allen, F. H., Johnson, O., Shields, G. P., Smith, B. R. & Towler,
M. (2004). J. Appl. Cryst. 37, 335-338.
 
EVALCCD: Duisenberg, A. J. M., Kroon-Batenburg, L. M. J. & Schreurs,
A. M. M. (2003). J. Appl. Cryst. 36, 220-229.
 
JANA2000: Petricek, V. & Dusek, M. (2000). JANA2000. Institute of Physics,
Czech Academy of Sciences, Prague, Czech Republic.
 
Mercury: Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., Shields,
G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). J. Appl. Cryst.
39, 453-457.
 
Mogul: Bruno, I. J., Cole, J. C., Kessler, M., Luo, J., Motherwell,
W. D. S., Purkis, L. H., Smith, B. R., Taylor, R., Cooper, R. I., Harris,
S. E. & Orpen, A. G. (2004). J. Chem. Inf. Comput. Sci. 44, 2133-2144.
 
ORTEPII: Johnson, C. K. (1976). ORTEPII. Report ORNL-5138. Oak Ridge
National Laboratory, Tennessee, USA.
 
ORTEPIII:  Burnett, M. N. & Johnson, C. K. (1996). ORTEPIII.
Report ORNL-6895. Oak Ridge National Laboratory, Tennessee, USA.
 
ORTEP-3: Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.
 
PARST: Nardelli, M. (1995). J. Appl. Cryst. 28, 659.
 
PLATON: Spek, A. L. (2003). J. Appl. Cryst. 36, 7-13.
 
PROCESS: Rigaku (1996). PROCESS. Rigaku Corporation, Tokyo, Japan.
 
PROCESS-AUTO: Rigaku (1998). PROCESS-AUTO. Rigaku Corporation, Tokyo, Japan.
 
publCIF: Westrip, S. P. (2008). publCIF. In preparation.
 
SADABS, TWINABS: Bruker (2001). Program name. Bruker AXS Inc., Madison,
Wisconsin, USA. or Sheldrick, G. M. (1996). Program name. University of
Göttingen, Germany.
 
SHELX Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
 
SIR92: Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla,
M. C., Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.
 
SIR97: Altomare, A., Burla, M. C., Camalli, M., Cascarano, G. L.,
Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G., Polidori, G. &
Spagna, R. (1999). J. Appl. Cryst. 32, 115-119.
 
SIR2002: Burla, M. C., Camalli, M., Carrozzini, B., Cascarano, G. L.,
Giacovazzo, C., Polidori, G. & Spagna, R. (2003). J. Appl. Cryst. 36, 1103.
 
SUPERFLIP Palatinus, L. & Chapuis, G. (2007) J. Appl. Cryst. 40, 786-790.
 
TEXSAN: Molecular Structure Corporation & Rigaku (2000). TEXSAN. MSC,
The Woodlands, Texas, USA, and Rigaku Corporation, Tokyo, Japan.
 
WinGX: Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837-838.
 
X-AREA, X-RED, X-RED32, X-SHAPE:  Stoe & Cie (2002). Program name(s).
Stoe & Cie GmbH, Darmstadt, Germany.
 
XCAD4: Harms, K. & Wocadlo, S. (1995). XCAD4. University of Marburg, Germany.
 
XSCANS: Siemens (1994). XSCANS. Siemens Analytical X-ray Instruments Inc.,
Madison, Wisconsin, USA.
 
;

#------------------  SECTION 2. COMPOUND(S) DETAILS -------------------------#

data_sgy023_1

_audit_creation_date             2012-02-02T01:46:01-00:00
_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
_publ_requested_category         FM

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C24 H18 K N3'
_chemical_formula_sum            'C24 H18 K N3'
_chemical_formula_weight         387.51

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.5630(2)
_cell_length_b                   18.4368(6)
_cell_length_c                   27.0336(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3769.50(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    100.0(10)
_cell_measurement_reflns_used    13405
_cell_measurement_theta_min      2.5107
_cell_measurement_theta_max      32.6771

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

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.28
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1616
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
9 2 22 0.1589
-5 4 33 0.1992
4 15 29 0.2096
-3 20 21 0.2225
-5 -11 -28 0.1738
7 -19 -11 0.2377
-7 19 7 0.2165
-5 -16 25 0.1442
3 -24 7 0.1537
5 16 -25 0.1541
-1 24 -14 0.1112
2 -4 37 0.1804
5 -11 30 0.1767
0 -1 -38 0.1586
-3 8 -35 0.0788
-2 -25 -8 0.2195
-8 1 24 0.2169
-8 -18 -4 0.1967
8 17 3 0.174
-2 -6 36 0.1498
3 -17 27 0.1797
11 -3 -4 0.2724
-10 8 -11 0.23

_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.295
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
;

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

_diffrn_ambient_temperature      100.0(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.3729
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_number            32302
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.67
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_full        30.51
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             5746
_reflns_number_gt                4467
_reflns_threshold_expression     >2σ(I)

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

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   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 > 2σ(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)+(0.0606P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5746
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1202
_refine_ls_wR_factor_gt          0.1106
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_restrained_S_all      1.188
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.059

#----------------------------------------------------------------------------#
#                   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'
K K 0.2009 0.2494 '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'

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
C23 C 1.0734(2) 0.64697(8) 0.21177(5) 0.0222(3) Uani 1 1 d . . .
H23 H 1.0291 0.6876 0.228 0.027 Uiso 1 1 calc R . .
C19 C 1.04877(18) 0.51687(7) 0.19315(4) 0.0164(3) Uani 1 1 d . . .
C20 C 1.20224(17) 0.52494(7) 0.16327(5) 0.0180(3) Uani 1 1 d . . .
H20 H 1.2477 0.4848 0.1468 0.022 Uiso 1 1 calc R . .
C24 C 0.98957(18) 0.58072(7) 0.21722(5) 0.0193(3) Uani 1 1 d . . .
H24 H 0.8904 0.578 0.2375 0.023 Uiso 1 1 calc R . .
C21 C 1.28542(18) 0.59176(8) 0.15833(5) 0.0202(3) Uani 1 1 d . . .
H21 H 1.3854 0.5952 0.1384 0.024 Uiso 1 1 calc R . .
C22 C 1.22392(19) 0.65341(8) 0.18216(5) 0.0221(3) Uani 1 1 d . . .
H22 H 1.2812 0.6977 0.1785 0.027 Uiso 1 1 calc R . .
K1 K 0.59589(4) 0.462686(17) 0.200103(10) 0.02079(9) Uani 1 1 d . . .
N2 N 0.49737(15) 0.38436(6) 0.11555(4) 0.0187(2) Uani 1 1 d . . .
N3 N 0.96273(16) 0.45336(6) 0.20472(4) 0.0191(2) Uani 1 1 d . . .
N1 N 0.67414(15) 0.51380(6) 0.10394(4) 0.0178(2) Uani 1 1 d . . .
C5 C 0.65523(17) 0.46951(7) 0.06394(5) 0.0159(2) Uani 1 1 d . . .
C6 C 0.56219(17) 0.40152(7) 0.07004(5) 0.0162(2) Uani 1 1 d . . .
C18 C 0.8985(2) 0.32757(8) 0.19495(5) 0.0240(3) Uani 1 1 d . . .
H18 H 0.8781 0.3253 0.2288 0.029 Uiso 1 1 calc R . .
C7 C 0.54401(18) 0.35462(7) 0.02896(5) 0.0175(3) Uani 1 1 d . . .
C4 C 0.72613(17) 0.48717(7) 0.01704(5) 0.0179(3) Uani 1 1 d . . .
C11 C 0.70341(18) 0.43828(8) -0.02374(5) 0.0210(3) Uani 1 1 d . . .
H11 H 0.7494 0.4504 -0.0546 0.025 Uiso 1 1 calc R . .
C13 C 0.95918(17) 0.39382(7) 0.17415(5) 0.0181(3) Uani 1 1 d . . .
C12 C 0.61634(18) 0.37512(8) -0.01802(5) 0.0207(3) Uani 1 1 d . . .
H12 H 0.6029 0.3443 -0.045 0.025 Uiso 1 1 calc R . .
C9 C 0.39298(19) 0.27099(8) 0.08215(6) 0.0238(3) Uani 1 1 d . . .
H9 H 0.3355 0.2272 0.0878 0.029 Uiso 1 1 calc R . .
C1 C 0.76410(18) 0.57455(8) 0.09792(5) 0.0208(3) Uani 1 1 d . . .
H1 H 0.7788 0.6046 0.1253 0.025 Uiso 1 1 calc R . .
C8 C 0.45544(19) 0.28832(8) 0.03621(5) 0.0222(3) Uani 1 1 d . . .
H8 H 0.4395 0.2565 0.0099 0.027 Uiso 1 1 calc R . .
C14 C 0.98994(17) 0.39270(7) 0.12247(5) 0.0185(3) Uani 1 1 d . . .
H14 H 1.0317 0.4343 0.1069 0.022 Uiso 1 1 calc R . .
C10 C 0.41766(18) 0.32081(8) 0.12046(5) 0.0226(3) Uani 1 1 d . . .
H10 H 0.3751 0.3085 0.1516 0.027 Uiso 1 1 calc R . .
C3 C 0.81846(19) 0.55282(8) 0.01240(5) 0.0226(3) Uani 1 1 d . . .
H3 H 0.8655 0.5665 -0.018 0.027 Uiso 1 1 calc R . .
C16 C 0.89921(19) 0.26707(8) 0.11585(6) 0.0250(3) Uani 1 1 d . . .
H16 H 0.88 0.2259 0.0967 0.03 Uiso 1 1 calc R . .
C2 C 0.83890(19) 0.59669(8) 0.05288(5) 0.0233(3) Uani 1 1 d . . .
H2 H 0.9009 0.6401 0.0506 0.028 Uiso 1 1 calc R . .
C15 C 0.95919(18) 0.33101(8) 0.09452(5) 0.0223(3) Uani 1 1 d . . .
H15 H 0.9792 0.3325 0.0606 0.027 Uiso 1 1 calc R . .
C17 C 0.8686(2) 0.26618(8) 0.16652(6) 0.0265(3) Uani 1 1 d . . .
H17 H 0.8276 0.224 0.1815 0.032 Uiso 1 1 calc R . .



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

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C23 C24 1.384(2) . ?
C23 C22 1.397(2) . ?
C23 H23 0.93 . ?
C19 N3 1.3756(17) . ?
C19 C24 1.4176(18) . ?
C19 C20 1.4219(18) . ?
C19 K1 3.0744(13) 6_656 ?
C20 C21 1.3898(19) . ?
C20 K1 3.3425(13) 1_655 ?
C20 H20 0.93 . ?
C24 K1 3.2215(14) 6_656 ?
C24 H24 0.93 . ?
C21 C22 1.387(2) . ?
C21 K1 3.5288(14) 1_655 ?
C21 H21 0.93 . ?
C22 H22 0.93 . ?
K1 N3 2.7685(11) 6_556 ?
K1 N3 2.7826(13) . ?
K1 N2 2.8045(11) . ?
K1 N1 2.8279(11) . ?
K1 C19 3.0744(13) 6_556 ?
K1 C13 3.1069(13) . ?
K1 C24 3.2215(14) 6_556 ?
K1 C20 3.3425(13) 1_455 ?
K1 C18 3.3857(16) . ?
K1 C21 3.5288(14) 1_455 ?
K1 K1 4.6452(3) 6_656 ?
K1 K1 4.6452(3) 6_556 ?
N2 C10 1.3244(17) . ?
N2 C6 1.3618(17) . ?
N3 C13 1.3741(16) . ?
N3 K1 2.7685(11) 6_656 ?
N1 C1 1.3206(18) . ?
N1 C5 1.3624(16) . ?
C5 C4 1.4145(18) . ?
C5 C6 1.4470(18) . ?
C6 C7 1.4141(18) . ?
C18 C17 1.387(2) . ?
C18 C13 1.4209(19) . ?
C18 H18 0.93 . ?
C7 C8 1.4075(19) . ?
C7 C12 1.4337(18) . ?
C4 C3 1.403(2) . ?
C4 C11 1.4344(19) . ?
C11 C12 1.347(2) . ?
C11 H11 0.93 . ?
C13 C14 1.4166(18) . ?
C12 H12 0.93 . ?
C9 C8 1.367(2) . ?
C9 C10 1.397(2) . ?
C9 H9 0.93 . ?
C1 C2 1.403(2) . ?
C1 H1 0.93 . ?
C8 H8 0.93 . ?
C14 C15 1.3850(18) . ?
C14 H14 0.93 . ?
C10 H10 0.93 . ?
C3 C2 1.369(2) . ?
C3 H3 0.93 . ?
C16 C17 1.389(2) . ?
C16 C15 1.389(2) . ?
C16 H16 0.93 . ?
C2 H2 0.93 . ?
C15 H15 0.93 . ?
C17 H17 0.93 . ?

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
C24 C23 C22 120.61(13) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
N3 C19 C24 116.95(12) . . ?
N3 C19 C20 127.18(12) . . ?
C24 C19 C20 115.57(12) . . ?
N3 C19 K1 64.21(7) . 6_656 ?
C24 C19 K1 82.86(7) . 6_656 ?
C20 C19 K1 118.20(8) . 6_656 ?
C21 C20 C19 121.13(12) . . ?
C21 C20 K1 85.98(8) . 1_655 ?
C19 C20 K1 121.46(8) . 1_655 ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
K1 C20 H20 62.6 1_655 . ?
C23 C24 C19 122.64(13) . . ?
C23 C24 K1 123.75(9) . 6_656 ?
C19 C24 K1 71.25(7) . 6_656 ?
C23 C24 H24 118.7 . . ?
C19 C24 H24 118.7 . . ?
K1 C24 H24 75.9 6_656 . ?
C20 C21 C22 122.00(12) . . ?
C20 C21 K1 70.89(7) . 1_655 ?
C22 C21 K1 128.84(9) . 1_655 ?
C20 C21 H21 119 . . ?
C22 C21 H21 119 . . ?
K1 C21 H21 72 1_655 . ?
C21 C22 C23 118.04(13) . . ?
C21 C22 H22 121 . . ?
C23 C22 H22 121 . . ?
N3 K1 N3 108.49(3) 6_556 . ?
N3 K1 N2 128.97(4) 6_556 . ?
N3 K1 N2 105.64(3) . . ?
N3 K1 N1 162.04(3) 6_556 . ?
N3 K1 N1 81.55(3) . . ?
N2 K1 N1 58.53(3) . . ?
N3 K1 C19 26.58(3) 6_556 6_556 ?
N3 K1 C19 95.37(3) . 6_556 ?
N2 K1 C19 154.36(4) . 6_556 ?
N1 K1 C19 141.15(3) . 6_556 ?
N3 K1 C13 120.41(4) 6_556 . ?
N3 K1 C13 26.25(3) . . ?
N2 K1 C13 80.82(3) . . ?
N1 K1 C13 75.14(3) . . ?
C19 K1 C13 116.57(4) 6_556 . ?
N3 K1 C24 46.08(3) 6_556 6_556 ?
N3 K1 C24 105.04(3) . 6_556 ?
N2 K1 C24 147.89(4) . 6_556 ?
N1 K1 C24 117.71(3) . 6_556 ?
C19 K1 C24 25.89(3) 6_556 6_556 ?
C13 K1 C24 130.80(4) . 6_556 ?
N3 K1 C20 88.52(3) 6_556 1_455 ?
N3 K1 C20 157.32(3) . 1_455 ?
N2 K1 C20 72.39(3) . 1_455 ?
N1 K1 C20 78.35(3) . 1_455 ?
C19 K1 C20 93.71(3) 6_556 1_455 ?
C13 K1 C20 149.40(3) . 1_455 ?
C24 K1 C20 75.66(3) 6_556 1_455 ?
N3 K1 C18 103.79(3) 6_556 . ?
N3 K1 C18 44.14(3) . . ?
N2 K1 C18 76.54(3) . . ?
N1 K1 C18 93.78(3) . . ?
C19 K1 C18 110.86(4) 6_556 . ?
C13 K1 C18 24.81(3) . . ?
C24 K1 C18 133.97(4) 6_556 . ?
C20 K1 C18 147.40(4) 1_455 . ?
N3 K1 C21 95.58(3) 6_556 1_455 ?
N3 K1 C21 136.01(3) . 1_455 ?
N2 K1 C21 84.81(3) . 1_455 ?
N1 K1 C21 67.68(3) . 1_455 ?
C19 K1 C21 90.24(3) 6_556 1_455 ?
C13 K1 C21 142.35(3) . 1_455 ?
C24 K1 C21 66.45(3) 6_556 1_455 ?
C20 K1 C21 23.13(3) 1_455 1_455 ?
C18 K1 C21 158.88(3) . 1_455 ?
N3 K1 K1 75.90(3) 6_556 6_656 ?
N3 K1 K1 33.10(2) . 6_656 ?
N2 K1 K1 133.60(2) . 6_656 ?
N1 K1 K1 111.32(2) . 6_656 ?
C19 K1 K1 63.21(3) 6_556 6_656 ?
C13 K1 K1 53.93(2) . 6_656 ?
C24 K1 K1 78.48(3) 6_556 6_656 ?
C20 K1 K1 153.91(2) 1_455 6_656 ?
C18 K1 K1 58.24(2) . 6_656 ?
C21 K1 K1 136.68(2) 1_455 6_656 ?
N3 K1 K1 33.29(3) 6_556 6_556 ?
N3 K1 K1 141.78(2) . 6_556 ?
N2 K1 K1 104.90(2) . 6_556 ?
N1 K1 K1 134.77(2) . 6_556 ?
C19 K1 K1 50.25(3) 6_556 6_556 ?
C13 K1 K1 148.33(3) . 6_556 ?
C24 K1 K1 52.69(3) 6_556 6_556 ?
C20 K1 K1 56.49(2) 1_455 6_556 ?
C18 K1 K1 125.04(3) . 6_556 ?
C21 K1 K1 69.16(2) 1_455 6_556 ?
K1 K1 K1 108.991(11) 6_656 6_556 ?
C10 N2 C6 117.38(12) . . ?
C10 N2 K1 119.66(9) . . ?
C6 N2 K1 121.41(8) . . ?
C13 N3 C19 123.54(11) . . ?
C13 N3 K1 128.00(8) . 6_656 ?
C19 N3 K1 89.21(7) . 6_656 ?
C13 N3 K1 90.17(8) . . ?
C19 N3 K1 114.13(8) . . ?
K1 N3 K1 113.61(4) 6_656 . ?
C1 N1 C5 117.70(11) . . ?
C1 N1 K1 120.24(9) . . ?
C5 N1 K1 120.52(8) . . ?
N1 C5 C4 122.24(12) . . ?
N1 C5 C6 118.69(12) . . ?
C4 C5 C6 119.06(12) . . ?
N2 C6 C7 122.17(12) . . ?
N2 C6 C5 118.63(11) . . ?
C7 C6 C5 119.19(12) . . ?
C17 C18 C13 122.35(13) . . ?
C17 C18 K1 120.87(10) . . ?
C13 C18 K1 66.55(8) . . ?
C17 C18 H18 118.8 . . ?
C13 C18 H18 118.8 . . ?
K1 C18 H18 83.1 . . ?
C8 C7 C6 117.90(12) . . ?
C8 C7 C12 122.27(12) . . ?
C6 C7 C12 119.82(12) . . ?
C3 C4 C5 117.87(12) . . ?
C3 C4 C11 122.20(13) . . ?
C5 C4 C11 119.93(12) . . ?
C12 C11 C4 120.90(12) . . ?
C12 C11 H11 119.5 . . ?
C4 C11 H11 119.5 . . ?
N3 C13 C14 126.98(12) . . ?
N3 C13 C18 117.07(12) . . ?
C14 C13 C18 115.52(12) . . ?
N3 C13 K1 63.58(7) . . ?
C14 C13 K1 111.96(8) . . ?
C18 C13 K1 88.64(8) . . ?
C11 C12 C7 121.09(12) . . ?
C11 C12 H12 119.5 . . ?
C7 C12 H12 119.5 . . ?
C8 C9 C10 118.29(13) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
N1 C1 C2 124.13(13) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C9 C8 C7 119.61(13) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C15 C14 C13 121.49(13) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
N2 C10 C9 124.63(13) . . ?
N2 C10 H10 117.7 . . ?
C9 C10 H10 117.7 . . ?
C2 C3 C4 119.61(13) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C17 C16 C15 118.29(13) . . ?
C17 C16 H16 120.9 . . ?
C15 C16 H16 120.9 . . ?
C3 C2 C1 118.44(13) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C14 C15 C16 121.70(13) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C16 C17 C18 120.64(14) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 979245'
