# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_Q[8]HV2+

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            Q[8]HV2+
_chemical_melting_point          'not measured'
_chemical_formula_moiety         (C48H48N32O16)(C22H34N2)^2+^34(H2O)2Cl^-^
_chemical_formula_sum            'C70 H150 Cl2 N34 O50'
_chemical_formula_weight         2339.14

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 0.0000 0.0000 '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 0.0060 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   44.361(3)
_cell_length_b                   19.8427(10)
_cell_length_c                   31.175(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 128.983(6)
_cell_angle_gamma                90.00
_cell_volume                     21331(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    5583
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      16.00

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9936
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.9651
_exptl_absorpt_correction_T_max  0.9782
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            168696
_diffrn_reflns_av_R_equivalents  0.1340
_diffrn_reflns_av_sigmaI/netI    0.1063
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.18
_diffrn_reflns_theta_max         25.00
_reflns_number_total             18776
_reflns_number_gt                7849
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0580P)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_extinction_coef       ?
_refine_ls_number_reflns         18776
_refine_ls_number_parameters     1057
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.1668
_refine_ls_R_factor_gt           0.0674
_refine_ls_wR_factor_ref         0.1697
_refine_ls_wR_factor_gt          0.1494
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.002

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
O1 O 0.25581(4) 0.50778(9) 0.10231(6) 0.0841(5) Uani 1 1 d . . .
O2 O 0.40438(4) 0.37729(10) 0.16416(6) 0.0867(6) Uani 1 1 d . . .
O3 O 0.29401(4) 0.00138(9) 0.06255(7) 0.0921(6) Uani 1 1 d . . .
O4 O 0.25844(4) 0.39797(8) 0.19673(6) 0.0676(5) Uani 1 1 d . . .
O5 O 0.35655(4) 0.10901(9) 0.20404(7) 0.0928(6) Uani 1 1 d . . .
O6 O 0.14393(4) 0.12950(9) 0.00067(6) 0.0751(5) Uani 1 1 d . . .
O7 O 0.40070(4) 0.26637(9) 0.24469(6) 0.0823(5) Uani 1 1 d . . .
O8 O 0.21010(4) 0.23481(8) 0.14710(6) 0.0665(5) Uani 1 1 d . . .
O9 O -0.03964(4) 0.26794(11) 0.53689(6) 0.0931(7) Uani 1 1 d . . .
O10 O 0.17556(4) 0.50617(10) 0.68957(6) 0.0967(6) Uani 1 1 d . . .
O16 O 0.15128(4) 0.33106(9) 0.63059(6) 0.0724(5) Uani 1 1 d . . .
O15 O 0.08787(4) 0.44032(8) 0.40389(5) 0.0625(5) Uani 1 1 d . . .
O14 O -0.11399(4) 0.36017(9) 0.30026(6) 0.0802(6) Uani 1 1 d . . .
O13 O -0.00482(4) 0.34827(9) 0.34716(6) 0.0760(5) Uani 1 1 d . . .
O12 O 0.06602(4) 0.22983(9) 0.57342(6) 0.0758(5) Uani 1 1 d . . .
O11 O 0.10382(4) 0.60496(9) 0.45551(6) 0.0752(6) Uani 1 1 d . . .
N1 N 0.32067(4) 0.49011(9) 0.17346(7) 0.0659(6) Uani 1 1 d . . .
N2 N 0.30230(5) 0.51595(10) 0.09111(7) 0.0743(6) Uani 1 1 d . . .
N3 N 0.36037(4) 0.46418(11) 0.11464(7) 0.0692(6) Uani 1 1 d . . .
N4 N 0.38024(4) 0.44115(10) 0.19825(7) 0.0685(6) Uani 1 1 d . . .
N5 N 0.16865(4) 0.04350(10) -0.01845(7) 0.0662(6) Uani 1 1 d . . .
N6 N 0.20003(4) 0.07320(9) 0.06847(7) 0.0575(6) Uani 1 1 d . . .
N7 N 0.25935(5) 0.02221(10) 0.09311(8) 0.0704(6) Uani 1 1 d . . .
N8 N 0.29711(4) 0.08260(10) 0.17932(7) 0.0687(6) Uani 1 1 d . . .
N9 N 0.23892(4) 0.13241(10) 0.15597(7) 0.0575(6) Uani 1 1 d . . .
N10 N 0.33305(4) 0.15868(10) 0.24408(7) 0.0605(6) Uani 1 1 d . . .
N11 N 0.37984(4) 0.36579(10) 0.25767(7) 0.0636(6) Uani 1 1 d . . .
N12 N 0.32251(4) 0.41705(9) 0.23733(7) 0.0618(6) Uani 1 1 d . . .
N13 N 0.36393(4) 0.26847(10) 0.27411(7) 0.0625(6) Uani 1 1 d . . .
N14 N 0.30657(4) 0.32031(9) 0.25275(7) 0.0555(5) Uani 1 1 d . . .
N15 N 0.27467(4) 0.21166(9) 0.21974(7) 0.0531(6) Uani 1 1 d . . .
N16 N 0.22709(4) -0.00863(10) 0.00509(7) 0.0690(6) Uani 1 1 d . . .
N18 N -0.09770(5) 0.28334(11) 0.44953(7) 0.0748(7) Uani 1 1 d . . .
N17 N 0.12722(4) 0.68068(11) 0.64401(7) 0.0750(7) Uani 1 1 d . . .
N32 N 0.14407(4) 0.43163(9) 0.49378(6) 0.0536(6) Uani 1 1 d . . .
N31 N 0.10514(4) 0.34359(9) 0.45560(6) 0.0529(5) Uani 1 1 d . . .
N30 N 0.07370(4) 0.23288(9) 0.50732(7) 0.0612(6) Uani 1 1 d . . .
N29 N 0.13701(4) 0.63726(9) 0.54579(7) 0.0605(6) Uani 1 1 d . . .
N28 N 0.16725(4) 0.39116(10) 0.58392(7) 0.0627(6) Uani 1 1 d . . .
N27 N 0.15582(5) 0.54424(10) 0.52992(7) 0.0626(6) Uani 1 1 d . . .
N26 N 0.13150(4) 0.29873(9) 0.54500(7) 0.0602(6) Uani 1 1 d . . .
N25 N -0.04746(4) 0.23961(11) 0.45854(7) 0.0717(6) Uani 1 1 d . . .
N24 N -0.07701(4) 0.27835(11) 0.36546(7) 0.0698(6) Uani 1 1 d . . .
N23 N 0.18078(4) 0.50426(10) 0.62066(7) 0.0609(6) Uani 1 1 d . . .
N22 N 0.04610(4) 0.28307(9) 0.41835(7) 0.0593(6) Uani 1 1 d . . .
N21 N 0.16545(4) 0.59963(11) 0.63887(7) 0.0660(6) Uani 1 1 d . . .
N20 N 0.01458(4) 0.22080(11) 0.48041(7) 0.0730(7) Uani 1 1 d . . .
N19 N -0.01346(4) 0.26478(10) 0.38969(7) 0.0642(6) Uani 1 1 d . . .
C48 C 0.13902(5) 0.31754(12) 0.50824(9) 0.0582(7) Uani 1 1 d . . .
H48A H 0.1520 0.2816 0.5037 0.070 Uiso 1 1 calc R . .
C47 C 0.19487(6) 0.43632(14) 0.62831(9) 0.0692(8) Uani 1 1 d . . .
H47A H 0.2018 0.4188 0.6625 0.083 Uiso 1 1 calc R . .
H47B H 0.2182 0.4372 0.6319 0.083 Uiso 1 1 calc R . .
C46 C 0.18362(6) 0.55285(12) 0.58861(8) 0.0607(7) Uani 1 1 d . . .
H46A H 0.2101 0.5556 0.6011 0.073 Uiso 1 1 calc R . .
C45 C 0.15009(5) 0.33839(13) 0.59058(10) 0.0633(8) Uani 1 1 d . . .
C44 C 0.16468(5) 0.38156(12) 0.53566(9) 0.0634(7) Uani 1 1 d . . .
H44A H 0.1904 0.3740 0.5463 0.076 Uiso 1 1 calc R . .
C43 C 0.15930(6) 0.49810(12) 0.49797(8) 0.0646(7) Uani 1 1 d . . .
H43A H 0.1864 0.4940 0.5146 0.078 Uiso 1 1 calc R . .
H43B H 0.1456 0.5164 0.4611 0.078 Uiso 1 1 calc R . .
C42 C -0.08024(6) 0.23456(14) 0.39994(9) 0.0726(8) Uani 1 1 d . . .
H42A H -0.0850 0.1877 0.3872 0.087 Uiso 1 1 calc R . .
C41 C 0.16471(6) 0.64820(15) 0.67244(9) 0.0791(9) Uani 1 1 d . . .
H41A H 0.1842 0.6824 0.6843 0.095 Uiso 1 1 calc R . .
H41B H 0.1715 0.6259 0.7052 0.095 Uiso 1 1 calc R . .
C40 C 0.10977(5) 0.40859(12) 0.44651(8) 0.0520(7) Uani 1 1 d . . .
C39 C 0.05039(6) 0.22394(12) 0.44822(9) 0.0668(7) Uani 1 1 d . . .
H39A H 0.0590 0.1851 0.4390 0.080 Uiso 1 1 calc R . .
C38 C 0.12935(6) 0.59475(13) 0.50478(9) 0.0621(7) Uani 1 1 d . . .
C37 C 0.00917(6) 0.21313(13) 0.42976(9) 0.0711(8) Uani 1 1 d . . .
H37A H -0.0008 0.1682 0.4138 0.085 Uiso 1 1 calc R . .
C36 C 0.05294(6) 0.22860(12) 0.52580(10) 0.0647(7) Uani 1 1 d . . .
C35 C 0.11528(6) 0.23443(12) 0.54327(9) 0.0710(8) Uani 1 1 d . . .
H35A H 0.1242 0.2001 0.5314 0.085 Uiso 1 1 calc R . .
H35B H 0.1251 0.2230 0.5803 0.085 Uiso 1 1 calc R . .
C34 C 0.17136(5) 0.61922(13) 0.59965(9) 0.0641(8) Uani 1 1 d . . .
H34A H 0.1915 0.6539 0.6150 0.077 Uiso 1 1 calc R . .
C33 C -0.05990(6) 0.26399(15) 0.48665(10) 0.0792(9) Uani 1 1 d . . .
C32 C 0.00878(6) 0.30333(14) 0.38258(9) 0.0688(8) Uani 1 1 d . . .
C31 C 0.17399(6) 0.53436(17) 0.65332(10) 0.0766(9) Uani 1 1 d . . .
C30 C -0.05575(5) 0.25876(14) 0.34662(9) 0.0743(8) Uani 1 1 d . . .
H30A H -0.0639 0.2868 0.3155 0.089 Uiso 1 1 calc R . .
H30B H -0.0621 0.2124 0.3339 0.089 Uiso 1 1 calc R . .
C29 C 0.07401(5) 0.30242(12) 0.41101(9) 0.0650(7) Uani 1 1 d . . .
H29A H 0.0608 0.3271 0.3767 0.078 Uiso 1 1 calc R . .
H29B H 0.0850 0.2621 0.4081 0.078 Uiso 1 1 calc R . .
C28 C -0.11472(6) 0.26405(14) 0.39319(9) 0.0740(8) Uani 1 1 d . . .
H28A H -0.1354 0.2307 0.3784 0.089 Uiso 1 1 calc R . .
C27 C -0.10687(6) 0.32324(14) 0.33659(10) 0.0736(9) Uani 1 1 d . . .
C26 C 0.12104(5) 0.70317(14) 0.53352(9) 0.0719(8) Uani 1 1 d . . .
H26A H 0.1051 0.7103 0.4940 0.086 Uiso 1 1 calc R . .
H26B H 0.1421 0.7355 0.5514 0.086 Uiso 1 1 calc R . .
C25 C -0.01429(6) 0.19512(14) 0.48465(10) 0.0809(9) Uani 1 1 d . . .
H25A H -0.0230 0.1511 0.4674 0.097 Uiso 1 1 calc R . .
H25B H -0.0024 0.1898 0.5233 0.097 Uiso 1 1 calc R . .
C24 C 0.29924(5) 0.15374(12) 0.24153(9) 0.0580(7) Uani 1 1 d . . .
H24A H 0.3065 0.1403 0.2772 0.070 Uiso 1 1 calc R . .
C23 C 0.23868(5) 0.19790(13) 0.17216(8) 0.0571(7) Uani 1 1 d . . .
C22 C 0.34833(5) 0.31785(12) 0.28901(8) 0.0546(7) Uani 1 1 d . . .
H22A H 0.3594 0.3135 0.3277 0.065 Uiso 1 1 calc R . .
C21 C 0.28217(5) 0.27064(12) 0.25190(8) 0.0581(7) Uani 1 1 d . . .
H21A H 0.2945 0.2569 0.2895 0.070 Uiso 1 1 calc R . .
H21B H 0.2576 0.2916 0.2372 0.070 Uiso 1 1 calc R . .
C20 C 0.27459(5) 0.09804(12) 0.19678(9) 0.0600(7) Uani 1 1 d . . .
H20A H 0.2707 0.0585 0.2116 0.072 Uiso 1 1 calc R . .
C19 C 0.36702(5) 0.19767(13) 0.28623(10) 0.0678(8) Uani 1 1 d . . .
H19A H 0.3717 0.1922 0.3209 0.081 Uiso 1 1 calc R . .
H19B H 0.3893 0.1796 0.2911 0.081 Uiso 1 1 calc R . .
C18 C 0.38318(6) 0.29721(14) 0.25740(9) 0.0659(8) Uani 1 1 d . . .
C17 C 0.35946(5) 0.38512(13) 0.27810(9) 0.0651(8) Uani 1 1 d . . .
H17A H 0.3759 0.4123 0.3117 0.078 Uiso 1 1 calc R . .
C16 C 0.33127(6) 0.11710(13) 0.20871(10) 0.0692(8) Uani 1 1 d . . .
C15 C 0.22003(6) 0.01213(13) 0.07259(9) 0.0650(8) Uani 1 1 d . . .
H15A H 0.2187 -0.0232 0.0933 0.078 Uiso 1 1 calc R . .
C14 C 0.28911(6) 0.50590(12) 0.12021(9) 0.0680(7) Uani 1 1 d . . .
C13 C 0.35684(6) 0.50054(13) 0.18310(9) 0.0708(8) Uani 1 1 d . . .
H13A H 0.3719 0.5375 0.2091 0.085 Uiso 1 1 calc R . .
C12 C 0.40251(5) 0.41096(13) 0.25274(9) 0.0674(8) Uani 1 1 d . . .
H12A H 0.4244 0.3867 0.2603 0.081 Uiso 1 1 calc R . .
H12B H 0.4126 0.4464 0.2801 0.081 Uiso 1 1 calc R . .
C11 C 0.19817(6) -0.00827(12) 0.01236(9) 0.0660(7) Uani 1 1 d . . .
H11A H 0.1864 -0.0529 0.0050 0.079 Uiso 1 1 calc R . .
C10 C 0.20311(5) 0.09705(12) 0.11489(9) 0.0620(7) Uani 1 1 d . . .
H10A H 0.2010 0.0589 0.1323 0.074 Uiso 1 1 calc R . .
H10B H 0.1815 0.1270 0.1014 0.074 Uiso 1 1 calc R . .
C9 C 0.34389(6) 0.51707(13) 0.12571(9) 0.0740(8) Uani 1 1 d . . .
H9A H 0.3534 0.5614 0.1252 0.089 Uiso 1 1 calc R . .
C8 C 0.16826(6) 0.08575(13) 0.01526(9) 0.0615(7) Uani 1 1 d . . .
C7 C 0.22241(6) -0.04801(14) -0.03763(9) 0.0798(8) Uani 1 1 d . . .
H7A H 0.2115 -0.0915 -0.0399 0.096 Uiso 1 1 calc R . .
H7B H 0.2477 -0.0558 -0.0277 0.096 Uiso 1 1 calc R . .
C6 C 0.31800(6) 0.48520(12) 0.21714(9) 0.0716(8) Uani 1 1 d . . .
H6A H 0.2930 0.5024 0.2038 0.086 Uiso 1 1 calc R . .
H6B H 0.3378 0.5135 0.2476 0.086 Uiso 1 1 calc R . .
C5 C 0.29244(6) 0.37981(12) 0.22543(8) 0.0550(7) Uani 1 1 d . . .
C4 C 0.38391(6) 0.42228(14) 0.15988(10) 0.0700(8) Uani 1 1 d . . .
C3 C 0.29171(6) 0.01956(14) 0.15131(10) 0.0803(9) Uani 1 1 d . . .
H3A H 0.3151 0.0094 0.1563 0.096 Uiso 1 1 calc R . .
H3B H 0.2875 -0.0166 0.1680 0.096 Uiso 1 1 calc R . .
C2 C 0.13329(6) 0.03002(15) -0.07463(9) 0.0763(9) Uani 1 1 d . . .
H2A H 0.1242 -0.0151 -0.0763 0.092 Uiso 1 1 calc R . .
H2B H 0.1133 0.0616 -0.0839 0.092 Uiso 1 1 calc R . .
C1 C 0.26292(6) 0.00408(13) 0.05388(10) 0.0720(8) Uani 1 1 d . . .
N34 N -0.04699(3) 0.46538(7) -0.19229(5) 0.0807(7) Uani 1 1 d GD . .
C55 C -0.05248(4) 0.39928(8) -0.21066(6) 0.0821(9) Uani 1 1 d GD . .
H55A H -0.0769 0.3796 -0.2306 0.099 Uiso 1 1 calc R . .
C59 C -0.02148(6) 0.36260(8) -0.19926(8) 0.0944(10) Uani 1 1 d GD . .
H59A H -0.0252 0.3184 -0.2116 0.113 Uiso 1 1 calc R . .
C58 C 0.01501(5) 0.39202(10) -0.16949(9) 0.1121(11) Uani 1 1 d GD . .
C57 C 0.02050(3) 0.45812(11) -0.15112(8) 0.1323(12) Uani 1 1 d GD . .
H57A H 0.0449 0.4778 -0.1312 0.159 Uiso 1 1 calc R . .
C56 C -0.01050(4) 0.49480(8) -0.16252(6) 0.1146(11) Uani 1 1 d GD . .
H56A H -0.0068 0.5390 -0.1502 0.138 Uiso 1 1 calc R . .
C54 C -0.08026(7) 0.50318(14) -0.20398(11) 0.0972(10) Uani 1 1 d D . .
H54A H -0.1035 0.4934 -0.2412 0.117 Uiso 1 1 calc R . .
H54B H -0.0753 0.5512 -0.2013 0.117 Uiso 1 1 calc R . .
C53 C -0.08609(8) 0.48329(16) -0.16367(10) 0.1036(10) Uani 1 1 d D . .
H53A H -0.1112 0.4996 -0.1766 0.124 Uiso 1 1 calc R . .
H53B H -0.0864 0.4345 -0.1621 0.124 Uiso 1 1 calc R . .
C52 C -0.05585(9) 0.5096(2) -0.10757(12) 0.1473(14) Uani 1 1 d D . .
H52A H -0.0510 0.5561 -0.1114 0.177 Uiso 1 1 calc R . .
H52B H -0.0322 0.4847 -0.0923 0.177 Uiso 1 1 calc R . .
C49 C -0.06245(9) 0.4521(3) 0.00272(15) 0.204(2) Uani 1 1 d D . .
H49A H -0.0633 0.4074 0.0136 0.307 Uiso 1 1 calc R . .
H49B H -0.0853 0.4764 -0.0092 0.307 Uiso 1 1 calc R . .
H49C H -0.0399 0.4751 0.0335 0.307 Uiso 1 1 calc R . .
C51 C -0.06195(10) 0.5085(3) -0.06529(17) 0.205(2) Uani 1 1 d D . .
H51A H -0.0424 0.5372 -0.0348 0.246 Uiso 1 1 calc R . .
H51B H -0.0870 0.5287 -0.0818 0.246 Uiso 1 1 calc R . .
C50 C -0.06068(10) 0.4484(2) -0.04442(17) 0.2032(17) Uani 1 1 d D . .
H50A H -0.0369 0.4256 -0.0314 0.244 Uiso 1 1 calc R . .
H50B H -0.0822 0.4212 -0.0738 0.244 Uiso 1 1 calc R . .
C63 C 0.04698(3) 0.35698(13) -0.15894(6) 0.1463(15) Uani 1 1 d GD . .
C62 C 0.07262(5) 0.39146(14) -0.16248(7) 0.196(2) Uani 1 1 d GD . .
H62A H 0.0676 0.4360 -0.1745 0.235 Uiso 1 1 calc R . .
C61 C 0.10572(5) 0.35942(17) -0.14806(8) 0.237(3) Uani 1 1 d GD . .
H61A H 0.1229 0.3825 -0.1504 0.285 Uiso 1 1 calc R . .
N33 N 0.11318(5) 0.29290(17) -0.13011(9) 0.2296(16) Uani 1 1 d GD . .
C64 C 0.08754(7) 0.25842(13) -0.12657(10) 0.266(2) Uani 1 1 d GD . .
H64A H 0.0925 0.2139 -0.1146 0.319 Uiso 1 1 calc R . .
C60 C 0.05444(5) 0.29046(13) -0.14099(8) 0.1993(18) Uani 1 1 d GD . .
H60A H 0.0373 0.2674 -0.1386 0.239 Uiso 1 1 calc R . .
C66 C 0.28019(11) 0.3106(3) 0.11733(16) 0.1946(19) Uani 1 1 d DU . .
H66A H 0.3028 0.3253 0.1221 0.292 Uiso 1 1 calc R . .
H66B H 0.2836 0.2646 0.1292 0.292 Uiso 1 1 calc R . .
H66C H 0.2766 0.3385 0.1389 0.292 Uiso 1 1 calc R . .
C69 C 0.18812(13) 0.3157(3) -0.0370(2) 0.257(3) Uani 1 1 d DU . .
H69A H 0.1691 0.3514 -0.0514 0.309 Uiso 1 1 calc R . .
H69B H 0.2069 0.3265 -0.0424 0.309 Uiso 1 1 calc R . .
C67 C 0.24605(19) 0.3158(5) 0.0589(3) 0.342(4) Uani 1 1 d DU . .
H67A H 0.2442 0.3638 0.0521 0.410 Uiso 1 1 calc R . .
H67B H 0.2553 0.2968 0.0404 0.410 Uiso 1 1 calc R . .
C71 C 0.14750(9) 0.2611(3) -0.11826(17) 0.325(3) Uani 1 1 d D . .
H71A H 0.1602 0.2904 -0.1274 0.390 Uiso 1 1 calc R . .
H71B H 0.1413 0.2185 -0.1374 0.390 Uiso 1 1 calc R . .
C70 C 0.17125(18) 0.2517(3) -0.0574(2) 0.297(4) Uani 1 1 d DU . .
H70A H 0.1551 0.2398 -0.0475 0.357 Uiso 1 1 calc R . .
H70B H 0.1909 0.2172 -0.0439 0.357 Uiso 1 1 calc R . .
C68 C 0.2078(2) 0.2961(5) 0.0254(3) 0.391(4) Uani 1 1 d DU . .
H68A H 0.1944 0.3185 0.0367 0.470 Uiso 1 1 calc R . .
H68B H 0.2061 0.2479 0.0284 0.470 Uiso 1 1 calc R . .


_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
O1 C14 1.207(3) . ?
O2 C4 1.219(3) . ?
O3 C1 1.229(3) . ?
O4 C5 1.228(2) . ?
O5 C16 1.229(3) . ?
O6 C8 1.228(3) . ?
O7 C18 1.234(3) . ?
O8 C23 1.228(2) . ?
O9 C33 1.223(3) . ?
O10 C31 1.223(3) . ?
O16 C45 1.223(3) . ?
O15 C40 1.217(2) . ?
O14 C27 1.212(3) . ?
O13 C32 1.241(3) . ?
O12 C36 1.207(3) . ?
O11 C38 1.223(2) . ?
N1 C14 1.375(3) . ?
N1 C6 1.442(3) . ?
N1 C13 1.450(3) . ?
N2 C14 1.369(3) . ?
N2 C9 1.437(3) . ?
N2 C7 1.445(3) 7 ?
N3 C4 1.385(3) . ?
N3 C9 1.440(3) . ?
N3 C2 1.446(3) 7 ?
N4 C4 1.358(3) . ?
N4 C13 1.440(3) . ?
N4 C12 1.452(3) . ?
N5 C8 1.353(3) . ?
N5 C11 1.453(3) . ?
N5 C2 1.464(2) . ?
N6 C8 1.363(2) . ?
N6 C10 1.445(3) . ?
N6 C15 1.459(3) . ?
N7 C1 1.376(3) . ?
N7 C3 1.442(3) . ?
N7 C15 1.445(3) . ?
N8 C16 1.363(3) . ?
N8 C20 1.439(3) . ?
N8 C3 1.456(3) . ?
N9 C23 1.397(3) . ?
N9 C20 1.433(2) . ?
N9 C10 1.448(2) . ?
N10 C16 1.339(3) . ?
N10 C19 1.451(3) . ?
N10 C24 1.455(3) . ?
N11 C18 1.369(3) . ?
N11 C12 1.426(3) . ?
N11 C17 1.447(3) . ?
N12 C5 1.357(3) . ?
N12 C17 1.443(2) . ?
N12 C6 1.451(3) . ?
N13 C18 1.373(3) . ?
N13 C22 1.435(3) . ?
N13 C19 1.439(3) . ?
N14 C5 1.357(3) . ?
N14 C22 1.441(2) . ?
N14 C21 1.452(3) . ?
N15 C23 1.358(2) . ?
N15 C24 1.428(3) . ?
N15 C21 1.437(3) . ?
N16 C1 1.364(3) . ?
N16 C11 1.436(3) . ?
N16 C7 1.442(3) . ?
N18 C33 1.362(3) . ?
N18 C26 1.453(3) 5_566 ?
N18 C28 1.461(3) . ?
N17 C27 1.369(4) 5_566 ?
N17 C28 1.430(3) 5_566 ?
N17 C41 1.453(3) . ?
N32 C40 1.369(2) . ?
N32 C44 1.423(3) . ?
N32 C43 1.450(3) . ?
N31 C40 1.364(3) . ?
N31 C29 1.446(2) . ?
N31 C48 1.455(2) . ?
N30 C36 1.362(3) . ?
N30 C35 1.435(2) . ?
N30 C39 1.449(3) . ?
N29 C38 1.384(3) . ?
N29 C26 1.420(3) . ?
N29 C34 1.432(2) . ?
N28 C45 1.385(3) . ?
N28 C47 1.444(3) . ?
N28 C44 1.448(3) . ?
N27 C38 1.356(3) . ?
N27 C43 1.431(3) . ?
N27 C46 1.435(2) . ?
N26 C45 1.358(3) . ?
N26 C48 1.430(3) . ?
N26 C35 1.449(3) . ?
N25 C33 1.384(4) . ?
N25 C25 1.449(3) . ?
N25 C42 1.456(3) . ?
N24 C27 1.363(3) . ?
N24 C30 1.443(3) . ?
N24 C42 1.458(3) . ?
N23 C31 1.368(3) . ?
N23 C47 1.441(3) . ?
N23 C46 1.450(3) . ?
N22 C32 1.350(3) . ?
N22 C39 1.434(3) . ?
N22 C29 1.446(3) . ?
N21 C31 1.345(4) . ?
N21 C41 1.438(3) . ?
N21 C34 1.456(3) . ?
N20 C36 1.376(2) . ?
N20 C37 1.448(3) . ?
N20 C25 1.460(3) . ?
N19 C32 1.372(3) . ?
N19 C37 1.429(3) . ?
N19 C30 1.472(2) . ?
C48 C44 1.554(3) . ?
C46 C34 1.544(3) . ?
C42 C28 1.524(3) . ?
C39 C37 1.548(3) . ?
C28 N17 1.430(3) 5_566 ?
C27 N17 1.369(4) 5_566 ?
C26 N18 1.453(3) 5_566 ?
C24 C20 1.563(3) . ?
C22 C17 1.534(3) . ?
C15 C11 1.530(3) . ?
C13 C9 1.531(3) . ?
C7 N2 1.445(3) 7 ?
C2 N3 1.446(3) 7 ?
N34 C55 1.3900 . ?
N34 C56 1.3900 . ?
N34 C54 1.482(3) . ?
C55 C59 1.3900 . ?
C59 C58 1.3900 . ?
C58 C57 1.3900 . ?
C58 C63 1.420(2) . ?
C57 C56 1.3900 . ?
C54 C53 1.487(4) . ?
C53 C52 1.476(4) . ?
C52 C51 1.503(6) . ?
C49 C50 1.522(6) . ?
C51 C50 1.344(6) . ?
C63 C62 1.3900 . ?
C63 C60 1.3900 . ?
C62 C61 1.3900 . ?
C61 N33 1.3900 . ?
N33 C64 1.3900 . ?
N33 C71 1.464(4) . ?
C64 C60 1.3900 . ?
C66 C67 1.467(6) . ?
C69 C70 1.406(7) . ?
C69 C68 1.599(9) . ?
C67 C68 1.374(9) . ?
C71 C70 1.493(7) . ?

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
C14 N1 C6 122.0(2) . . ?
C14 N1 C13 111.8(2) . . ?
C6 N1 C13 123.47(17) . . ?
C14 N2 C9 112.78(19) . . ?
C14 N2 C7 119.92(19) . 7 ?
C9 N2 C7 122.9(2) . 7 ?
C4 N3 C9 111.4(2) . . ?
C4 N3 C2 119.7(2) . 7 ?
C9 N3 C2 123.5(2) . 7 ?
C4 N4 C13 113.5(2) . . ?
C4 N4 C12 123.1(2) . . ?
C13 N4 C12 122.7(2) . . ?
C8 N5 C11 111.81(18) . . ?
C8 N5 C2 120.98(19) . . ?
C11 N5 C2 120.2(2) . . ?
C8 N6 C10 122.18(19) . . ?
C8 N6 C15 111.39(19) . . ?
C10 N6 C15 120.98(18) . . ?
C1 N7 C3 121.9(2) . . ?
C1 N7 C15 110.62(18) . . ?
C3 N7 C15 121.4(2) . . ?
C16 N8 C20 112.4(2) . . ?
C16 N8 C3 121.9(2) . . ?
C20 N8 C3 121.2(2) . . ?
C23 N9 C20 112.15(16) . . ?
C23 N9 C10 121.12(17) . . ?
C20 N9 C10 122.61(19) . . ?
C16 N10 C19 124.3(2) . . ?
C16 N10 C24 112.87(18) . . ?
C19 N10 C24 122.2(2) . . ?
C18 N11 C12 122.5(2) . . ?
C18 N11 C17 111.5(2) . . ?
C12 N11 C17 124.0(2) . . ?
C5 N12 C17 112.23(19) . . ?
C5 N12 C6 123.06(17) . . ?
C17 N12 C6 124.15(18) . . ?
C18 N13 C22 112.4(2) . . ?
C18 N13 C19 121.7(2) . . ?
C22 N13 C19 124.6(2) . . ?
C5 N14 C22 112.34(18) . . ?
C5 N14 C21 122.32(16) . . ?
C22 N14 C21 124.54(17) . . ?
C23 N15 C24 112.26(18) . . ?
C23 N15 C21 121.52(18) . . ?
C24 N15 C21 123.44(15) . . ?
C1 N16 C11 110.7(2) . . ?
C1 N16 C7 121.3(2) . . ?
C11 N16 C7 121.62(18) . . ?
C33 N18 C26 121.4(2) . 5_566 ?
C33 N18 C28 112.1(2) . . ?
C26 N18 C28 122.54(16) 5_566 . ?
C27 N17 C28 112.0(2) 5_566 5_566 ?
C27 N17 C41 121.7(2) 5_566 . ?
C28 N17 C41 123.1(2) 5_566 . ?
C40 N32 C44 113.07(18) . . ?
C40 N32 C43 122.69(17) . . ?
C44 N32 C43 123.93(15) . . ?
C40 N31 C29 120.81(16) . . ?
C40 N31 C48 112.76(15) . . ?
C29 N31 C48 124.59(18) . . ?
C36 N30 C35 123.37(19) . . ?
C36 N30 C39 113.51(17) . . ?
C35 N30 C39 122.3(2) . . ?
C38 N29 C26 121.43(18) . . ?
C38 N29 C34 113.12(19) . . ?
C26 N29 C34 121.90(19) . . ?
C45 N28 C47 122.7(2) . . ?
C45 N28 C44 111.4(2) . . ?
C47 N28 C44 122.80(19) . . ?
C38 N27 C43 120.26(18) . . ?
C38 N27 C46 112.7(2) . . ?
C43 N27 C46 125.53(18) . . ?
C45 N26 C48 113.1(2) . . ?
C45 N26 C35 120.6(2) . . ?
C48 N26 C35 124.1(2) . . ?
C33 N25 C25 121.7(2) . . ?
C33 N25 C42 109.70(18) . . ?
C25 N25 C42 121.5(2) . . ?
C27 N24 C30 121.3(2) . . ?
C27 N24 C42 111.8(2) . . ?
C30 N24 C42 122.1(2) . . ?
C31 N23 C47 124.1(2) . . ?
C31 N23 C46 112.2(2) . . ?
C47 N23 C46 121.3(2) . . ?
C32 N22 C39 111.89(19) . . ?
C32 N22 C29 121.2(2) . . ?
C39 N22 C29 122.89(17) . . ?
C31 N21 C41 122.1(2) . . ?
C31 N21 C34 112.1(2) . . ?
C41 N21 C34 122.1(2) . . ?
C36 N20 C37 112.5(2) . . ?
C36 N20 C25 122.3(2) . . ?
C37 N20 C25 120.59(18) . . ?
C32 N19 C37 111.11(18) . . ?
C32 N19 C30 122.08(19) . . ?
C37 N19 C30 122.04(19) . . ?
N26 C48 N31 113.62(17) . . ?
N26 C48 C44 103.41(19) . . ?
N31 C48 C44 102.09(17) . . ?
N23 C47 N28 113.80(16) . . ?
N27 C46 N23 114.95(18) . . ?
N27 C46 C34 104.19(17) . . ?
N23 C46 C34 102.6(2) . . ?
O16 C45 N26 127.3(2) . . ?
O16 C45 N28 124.6(2) . . ?
N26 C45 N28 108.1(2) . . ?
N32 C44 N28 116.5(2) . . ?
N32 C44 C48 103.91(15) . . ?
N28 C44 C48 103.33(19) . . ?
N27 C43 N32 113.4(2) . . ?
N25 C42 N24 113.61(18) . . ?
N25 C42 C28 105.7(2) . . ?
N24 C42 C28 103.0(2) . . ?
N21 C41 N17 113.24(17) . . ?
O15 C40 N31 126.51(18) . . ?
O15 C40 N32 125.8(2) . . ?
N31 C40 N32 107.63(17) . . ?
N22 C39 N30 115.00(18) . . ?
N22 C39 C37 103.23(17) . . ?
N30 C39 C37 102.8(2) . . ?
O11 C38 N27 129.0(2) . . ?
O11 C38 N29 123.7(2) . . ?
N27 C38 N29 107.24(17) . . ?
N19 C37 N20 114.9(2) . . ?
N19 C37 C39 104.0(2) . . ?
N20 C37 C39 103.49(17) . . ?
O12 C36 N30 126.11(19) . . ?
O12 C36 N20 126.4(2) . . ?
N30 C36 N20 107.5(2) . . ?
N30 C35 N26 114.34(18) . . ?
N29 C34 N21 115.50(18) . . ?
N29 C34 C46 102.48(18) . . ?
N21 C34 C46 103.6(2) . . ?
O9 C33 N18 126.2(3) . . ?
O9 C33 N25 124.7(2) . . ?
N18 C33 N25 109.2(2) . . ?
O13 C32 N22 127.3(2) . . ?
O13 C32 N19 123.2(2) . . ?
N22 C32 N19 109.5(2) . . ?
O10 C31 N21 126.2(3) . . ?
O10 C31 N23 125.2(3) . . ?
N21 C31 N23 108.6(2) . . ?
N24 C30 N19 113.02(18) . . ?
N22 C29 N31 113.14(19) . . ?
N17 C28 N18 114.7(2) 5_566 . ?
N17 C28 C42 104.5(2) 5_566 . ?
N18 C28 C42 102.70(16) . . ?
O14 C27 N24 125.8(3) . . ?
O14 C27 N17 126.2(2) . 5_566 ?
N24 C27 N17 108.0(2) . 5_566 ?
N29 C26 N18 114.8(2) . 5_566 ?
N25 C25 N20 112.0(2) . . ?
N15 C24 N10 115.09(19) . . ?
N15 C24 C20 104.39(15) . . ?
N10 C24 C20 102.40(19) . . ?
O8 C23 N15 127.5(2) . . ?
O8 C23 N9 124.37(18) . . ?
N15 C23 N9 108.11(17) . . ?
N13 C22 N14 114.38(17) . . ?
N13 C22 C17 103.6(2) . . ?
N14 C22 C17 103.34(16) . . ?
N15 C21 N14 114.09(19) . . ?
N9 C20 N8 114.01(19) . . ?
N9 C20 C24 102.57(18) . . ?
N8 C20 C24 103.05(17) . . ?
N13 C19 N10 114.19(17) . . ?
O7 C18 N11 126.0(3) . . ?
O7 C18 N13 125.7(2) . . ?
N11 C18 N13 108.4(2) . . ?
N12 C17 N11 114.00(19) . . ?
N12 C17 C22 103.39(16) . . ?
N11 C17 C22 104.1(2) . . ?
O5 C16 N10 126.3(2) . . ?
O5 C16 N8 124.5(2) . . ?
N10 C16 N8 109.1(2) . . ?
N7 C15 N6 114.95(19) . . ?
N7 C15 C11 103.7(2) . . ?
N6 C15 C11 103.35(17) . . ?
O1 C14 N2 126.7(2) . . ?
O1 C14 N1 125.9(3) . . ?
N2 C14 N1 107.4(2) . . ?
N4 C13 N1 115.3(2) . . ?
N4 C13 C9 102.8(2) . . ?
N1 C13 C9 103.64(17) . . ?
N11 C12 N4 112.24(16) . . ?
N16 C11 N5 115.0(2) . . ?
N16 C11 C15 104.80(17) . . ?
N5 C11 C15 103.65(19) . . ?
N6 C10 N9 113.83(19) . . ?
N2 C9 N3 114.51(19) . . ?
N2 C9 C13 103.6(2) . . ?
N3 C9 C13 104.5(2) . . ?
O6 C8 N5 126.0(2) . . ?
O6 C8 N6 125.1(2) . . ?
N5 C8 N6 108.9(2) . . ?
N16 C7 N2 113.0(2) . 7 ?
N1 C6 N12 113.7(2) . . ?
O4 C5 N12 125.8(2) . . ?
O4 C5 N14 125.7(2) . . ?
N12 C5 N14 108.42(17) . . ?
O2 C4 N4 126.8(2) . . ?
O2 C4 N3 125.7(3) . . ?
N4 C4 N3 107.5(2) . . ?
N7 C3 N8 112.4(2) . . ?
N3 C2 N5 111.96(18) 7 . ?
O3 C1 N16 126.6(3) . . ?
O3 C1 N7 123.8(2) . . ?
N16 C1 N7 109.5(2) . . ?
C55 N34 C56 120.0 . . ?
C55 N34 C54 119.14(13) . . ?
C56 N34 C54 120.85(13) . . ?
N34 C55 C59 120.0 . . ?
C58 C59 C55 120.0 . . ?
C57 C58 C59 120.0 . . ?
C57 C58 C63 118.43(16) . . ?
C59 C58 C63 121.53(16) . . ?
C58 C57 C56 120.0 . . ?
C57 C56 N34 120.0 . . ?
N34 C54 C53 109.5(2) . . ?
C52 C53 C54 113.3(3) . . ?
C53 C52 C51 120.2(3) . . ?
C50 C51 C52 117.5(5) . . ?
C51 C50 C49 114.3(5) . . ?
C62 C63 C60 120.0 . . ?
C62 C63 C58 119.24(16) . . ?
C60 C63 C58 120.56(16) . . ?
C61 C62 C63 120.0 . . ?
C62 C61 N33 120.0 . . ?
C64 N33 C61 120.0 . . ?
C64 N33 C71 122.7(3) . . ?
C61 N33 C71 117.2(3) . . ?
N33 C64 C60 120.0 . . ?
C64 C60 C63 120.0 . . ?
C70 C69 C68 93.5(6) . . ?
C68 C67 C66 137.7(8) . . ?
N33 C71 C70 99.5(4) . . ?
C69 C70 C71 102.2(6) . . ?
C67 C68 C69 109.0(7) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.045

# SQUEEZE RESULTS (APPEND TO CIF)                               
# 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 -0.008 -0.005 -0.011 7978 3095 34(H2O)2Cl^-^
2 0.473 0.092 0.055 8 1 ' '
3 0.973 0.592 0.055 8 1 ' '
4 0.250 0.156 0.064 7 0 ' '
5 0.750 0.656 0.064 7 0 ' '
6 0.027 0.592 0.445 8 0 ' '
7 0.527 0.092 0.445 8 0 ' '
8 0.250 0.656 0.436 7 0 ' '
9 0.750 0.156 0.436 7 0 ' '
10 0.473 0.908 0.555 8 1 ' '
11 0.973 0.408 0.555 8 1 ' '
12 0.250 0.844 0.564 7 0 ' '
13 0.750 0.344 0.564 7 0 ' '
14 0.027 0.408 0.945 9 0 ' '
15 0.527 0.908 0.945 9 0 ' '
16 0.250 0.344 0.936 7 0 ' '
17 0.750 0.844 0.936 7 0 ' '
_platon_squeeze_details          
;                                                               
;
_database_code_depnum_ccdc_archive 'CCDC 1018028'
#######################################################################
#
#                 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_Q[8]C3PA2+

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            Q[8]C3PA2+
_chemical_melting_point          'not measured'
_chemical_formula_moiety         (C48H48N32O16)(C21H44N2)^2+^18.5(H2O)2Br-
_chemical_formula_sum            'C138 H258 Br4 N68 O69'
_chemical_formula_weight         4293.76

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 0.0000 0.0000 '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 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/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                   25.547(10)
_cell_length_b                   24.005(10)
_cell_length_c                   15.446(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.070(6)
_cell_angle_gamma                90.00
_cell_volume                     9466(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2902
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      19.10

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4508
_exptl_absorpt_coefficient_mu    0.958
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.6725
_exptl_absorpt_correction_T_max  0.7492
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            56127
_diffrn_reflns_av_R_equivalents  0.1506
_diffrn_reflns_av_sigmaI/netI    0.1959
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         0.80
_diffrn_reflns_theta_max         25.57
_reflns_number_total             16896
_reflns_number_gt                7815
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1252P)²+140.4045P] 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     SHELXL
_refine_ls_extinction_coef       0.0022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         16896
_refine_ls_number_parameters     1271
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.2301
_refine_ls_R_factor_gt           0.1270
_refine_ls_wR_factor_ref         0.3676
_refine_ls_wR_factor_gt          0.3125
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000

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
Br1 Br 0.22186(5) 0.29739(5) 0.77853(9) 0.0432(4) Uani 1 1 d . . .
Br2 Br 0.32352(7) 0.18050(6) 0.02908(9) 0.0566(4) Uani 1 1 d . . .
O1 O 0.0434(4) 0.2156(4) -0.0257(5) 0.047(2) Uani 1 1 d . . .
O2 O 0.0556(3) 0.0312(3) -0.3924(5) 0.038(2) Uani 1 1 d . . .
O3 O -0.0567(3) 0.2152(3) -0.1973(5) 0.043(2) Uani 1 1 d . . .
O4 O 0.0870(3) 0.1395(3) 0.2248(5) 0.0330(19) Uani 1 1 d . . .
O5 O 0.1683(3) -0.1338(3) 0.2044(5) 0.037(2) Uani 1 1 d . . .
O6 O 0.1658(3) 0.0285(3) -0.2064(5) 0.038(2) Uani 1 1 d . . .
O7 O 0.2139(3) -0.0407(3) 0.0419(5) 0.036(2) Uani 1 1 d . . .
O8 O 0.0558(3) 0.0429(3) 0.3976(5) 0.0327(19) Uani 1 1 d . . .
O9 O 0.4407(3) 0.2158(3) 0.5558(6) 0.046(2) Uani 1 1 d . . .
O10 O 0.5407(4) 0.2109(6) 0.3722(8) 0.097(4) Uani 1 1 d . . .
O11 O 0.5881(3) -0.1362(3) 0.2248(5) 0.045(2) Uani 1 1 d . . .
O12 O 0.6607(4) 0.1414(4) 0.3141(6) 0.053(2) Uani 1 1 d . . .
O13 O 0.4104(3) 0.0476(3) 0.1695(5) 0.0341(19) Uani 1 1 d . . .
O14 O 0.5272(3) -0.0246(3) 0.1080(5) 0.037(2) Uani 1 1 d . . .
O15 O 0.7330(3) 0.0276(3) 0.4300(5) 0.044(2) Uani 1 1 d . . .
O16 O 0.2976(3) 0.0484(3) 0.3571(5) 0.035(2) Uani 1 1 d . . .
N1 N 0.1711(3) 0.0939(4) -0.0953(6) 0.028(2) Uani 1 1 d . . .
N2 N 0.1360(4) -0.1176(4) 0.3400(6) 0.039(3) Uani 1 1 d . . .
N3 N 0.1952(3) 0.0545(3) 0.0444(6) 0.026(2) Uani 1 1 d . . .
N4 N 0.0640(3) 0.1207(4) -0.3358(6) 0.027(2) Uani 1 1 d . . .
N5 N -0.0078(4) 0.0992(4) -0.4127(6) 0.029(2) Uani 1 1 d . . .
N6 N 0.2099(3) 0.0094(3) 0.1686(6) 0.026(2) Uani 1 1 d . . .
N7 N 0.1305(3) 0.1174(3) -0.2198(6) 0.028(2) Uani 1 1 d . . .
N8 N 0.1196(4) 0.1640(4) -0.0230(6) 0.032(2) Uani 1 1 d . . .
N9 N 0.1861(4) -0.0535(3) 0.2826(6) 0.031(2) Uani 1 1 d . . .
N10 N 0.1453(3) 0.1247(3) 0.1161(5) 0.025(2) Uani 1 1 d . . .
N11 N 0.0870(4) 0.1953(4) -0.1503(6) 0.031(2) Uani 1 1 d . . .
N12 N 0.1407(4) 0.0190(4) 0.3640(6) 0.031(2) Uani 1 1 d . . .
N13 N -0.0528(4) 0.1681(4) -0.3273(6) 0.033(2) Uani 1 1 d . . .
N14 N 0.1568(3) 0.0782(3) 0.2404(6) 0.028(2) Uani 1 1 d . . .
N16 N 0.0887(3) -0.0459(3) 0.4185(6) 0.027(2) Uani 1 1 d . . .
N17 N 0.4557(4) 0.2062(4) 0.3076(6) 0.047(3) Uani 1 1 d . . .
N18 N 0.0216(4) 0.1982(4) -0.2651(6) 0.031(2) Uani 1 1 d . . .
N19 N 0.6666(4) 0.0717(4) 0.2125(6) 0.036(2) Uani 1 1 d . . .
N20 N 0.3581(4) 0.1768(4) 0.5450(6) 0.031(2) Uani 1 1 d . . .
N21 N 0.2799(4) 0.0661(4) 0.6009(6) 0.038(2) Uani 1 1 d . . .
N22 N 0.6057(4) 0.1366(4) 0.1909(6) 0.040(3) Uani 1 1 d . . .
N23 N 0.3430(3) 0.1323(3) 0.3506(6) 0.027(2) Uani 1 1 d . . .
N24 N 0.3403(4) 0.1279(4) 0.6791(6) 0.035(2) Uani 1 1 d . . .
N25 N 0.7075(4) -0.0040(4) 0.2934(6) 0.036(2) Uani 1 1 d . . .
N26 N 0.4689(4) 0.1174(4) 0.1443(6) 0.028(2) Uani 1 1 d . . .
N27 N 0.5499(3) 0.0689(4) 0.1155(6) 0.034(2) Uani 1 1 d . . .
N28 N 0.6537(4) -0.0702(4) 0.2108(6) 0.032(2) Uani 1 1 d . . .
N29 N 0.5242(4) 0.1797(4) 0.2318(6) 0.040(3) Uani 1 1 d . . .
N30 N 0.6130(3) 0.0049(4) 0.1285(6) 0.026(2) Uani 1 1 d . . .
N31 N 0.2984(4) 0.1146(4) 0.4673(5) 0.028(2) Uani 1 1 d . . .
N32 N 0.3966(3) 0.2017(4) 0.4250(6) 0.030(2) Uani 1 1 d . . .
C20 C 0.1366(4) 0.1704(4) -0.1728(6) 0.026(3) Uani 1 1 d . . .
H20A H 0.1595 0.1972 -0.2034 0.031 Uiso 1 1 calc R . .
N15 N 0.4046(4) 0.1331(4) 0.2351(6) 0.032(2) Uani 1 1 d . . .
C19 C -0.0320(5) 0.1964(5) -0.2571(7) 0.030(3) Uani 1 1 d . . .
C45 C 0.5765(5) 0.1888(5) 0.2036(9) 0.046(4) Uani 1 1 d . . .
H45A H 0.5958 0.2119 0.2471 0.056 Uiso 1 1 calc R . .
H45B H 0.5747 0.2097 0.1483 0.056 Uiso 1 1 calc R . .
C44 C 0.5593(5) 0.0125(5) 0.1165(7) 0.029(3) Uani 1 1 d . . .
C18 C 0.1337(5) 0.1753(4) 0.0669(7) 0.032(3) Uani 1 1 d . . .
H18A H 0.1045 0.1953 0.0937 0.039 Uiso 1 1 calc R . .
H18B H 0.1648 0.2000 0.0698 0.039 Uiso 1 1 calc R . .
C43 C 0.3171(4) 0.1714(4) 0.4816(8) 0.030(3) Uani 1 1 d . . .
H43A H 0.2878 0.1979 0.4917 0.036 Uiso 1 1 calc R . .
C17 C 0.1551(5) 0.0727(4) 0.3332(7) 0.031(3) Uani 1 1 d . . .
H17A H 0.1901 0.0822 0.3586 0.037 Uiso 1 1 calc R . .
H17B H 0.1300 0.1004 0.3547 0.037 Uiso 1 1 calc R . .
C16 C 0.2038(4) 0.0671(4) 0.1938(6) 0.021(2) Uani 1 1 d . . .
H16A H 0.2356 0.0808 0.2268 0.025 Uiso 1 1 calc R . .
C42 C 0.2591(5) 0.0880(5) 0.5189(7) 0.037(3) Uani 1 1 d . . .
H42A H 0.2312 0.1153 0.5306 0.044 Uiso 1 1 calc R . .
H42B H 0.2429 0.0571 0.4850 0.044 Uiso 1 1 calc R . .
C15 C 0.2115(4) 0.0659(5) -0.0437(6) 0.028(3) Uani 1 1 d . . .
H15A H 0.2434 0.0894 -0.0410 0.033 Uiso 1 1 calc R . .
H15B H 0.2205 0.0304 -0.0721 0.033 Uiso 1 1 calc R . .
C14 C 0.1256(4) 0.1173(4) 0.1983(7) 0.029(3) Uani 1 1 d . . .
C41 C 0.4015(4) 0.1999(4) 0.5153(7) 0.029(3) Uani 1 1 d . . .
C40 C 0.3475(5) 0.1810(5) 0.6390(7) 0.033(3) Uani 1 1 d . . .
H40A H 0.3772 0.2004 0.6690 0.040 Uiso 1 1 calc R . .
H40B H 0.3157 0.2038 0.6462 0.040 Uiso 1 1 calc R . .
C13 C -0.1089(4) 0.1705(4) -0.3486(8) 0.033(3) Uani 1 1 d . . .
H13A H -0.1251 0.1982 -0.3103 0.040 Uiso 1 1 calc R . .
H13B H -0.1141 0.1838 -0.4090 0.040 Uiso 1 1 calc R . .
C12 C 0.1962(4) 0.0980(4) 0.1074(7) 0.026(2) Uani 1 1 d . . .
H12A H 0.2247 0.1257 0.0979 0.031 Uiso 1 1 calc R . .
C39 C 0.6418(4) 0.0567(5) 0.1299(8) 0.033(3) Uani 1 1 d . . .
H39A H 0.6673 0.0581 0.0824 0.040 Uiso 1 1 calc R . .
C11 C 0.0387(4) 0.0787(4) -0.3806(7) 0.025(2) Uani 1 1 d . . .
C38 C 0.3442(4) 0.1838(4) 0.3979(7) 0.025(3) Uani 1 1 d . . .
H38A H 0.3254 0.2139 0.3645 0.030 Uiso 1 1 calc R . .
C37 C 0.2895(4) 0.0999(5) 0.6774(7) 0.032(3) Uani 1 1 d . . .
H37A H 0.2601 0.1265 0.6873 0.038 Uiso 1 1 calc R . .
C36 C 0.5102(5) 0.1992(6) 0.3123(10) 0.059(4) Uani 1 1 d . . .
C10 C 0.1735(4) -0.0300(4) 0.3669(7) 0.027(3) Uani 1 1 d . . .
H10A H 0.2058 -0.0238 0.4042 0.033 Uiso 1 1 calc R . .
C9 C 0.1635(4) -0.1041(4) 0.2683(8) 0.030(3) Uani 1 1 d . . .
C8 C 0.1562(4) 0.0755(4) -0.1781(8) 0.030(3) Uani 1 1 d . . .
C35 C 0.7040(4) -0.0568(5) 0.2487(7) 0.033(3) Uani 1 1 d . . .
H35A H 0.7322 -0.0607 0.2058 0.039 Uiso 1 1 calc R . .
C7 C 0.0382(4) 0.1738(4) -0.3459(6) 0.024(2) Uani 1 1 d . . .
H7A H 0.0589 0.2006 -0.3806 0.029 Uiso 1 1 calc R . .
C34 C 0.4313(5) 0.1871(5) 0.2280(8) 0.035(3) Uani 1 1 d . . .
H34A H 0.4082 0.2161 0.2001 0.042 Uiso 1 1 calc R . .
C33 C 0.5981(4) 0.1015(5) 0.1162(7) 0.034(3) Uani 1 1 d . . .
H33A H 0.6019 0.1226 0.0610 0.041 Uiso 1 1 calc R . .
C32 C 0.4265(4) 0.0953(5) 0.1804(7) 0.030(3) Uani 1 1 d . . .
C6 C 0.2080(4) 0.0033(5) 0.0816(8) 0.029(3) Uani 1 1 d . . .
C31 C 0.6371(5) -0.0490(5) 0.1256(7) 0.034(3) Uani 1 1 d . . .
H31A H 0.6680 -0.0469 0.0888 0.040 Uiso 1 1 calc R . .
H31B H 0.6121 -0.0757 0.0981 0.040 Uiso 1 1 calc R . .
C30 C 0.6445(5) 0.1191(5) 0.2443(9) 0.042(3) Uani 1 1 d . . .
C5 C 0.0457(4) -0.0675(5) 0.4635(7) 0.031(3) Uani 1 1 d . . .
H5A H 0.0273 -0.0360 0.4903 0.037 Uiso 1 1 calc R . .
H5B H 0.0596 -0.0916 0.5110 0.037 Uiso 1 1 calc R . .
C4 C 0.2272(4) -0.0337(5) 0.2290(8) 0.033(3) Uani 1 1 d . . .
H4A H 0.2410 -0.0655 0.1960 0.040 Uiso 1 1 calc R . .
H4B H 0.2561 -0.0189 0.2666 0.040 Uiso 1 1 calc R . .
C29 C 0.3503(4) 0.1306(4) 0.2560(6) 0.025(2) Uani 1 1 d . . .
H29A H 0.3348 0.0958 0.2321 0.030 Uiso 1 1 calc R . .
H29B H 0.3315 0.1624 0.2284 0.030 Uiso 1 1 calc R . .
C28 C 0.7148(5) 0.0480(5) 0.2461(8) 0.041(3) Uani 1 1 d . . .
H28A H 0.7325 0.0753 0.2853 0.049 Uiso 1 1 calc R . .
H28B H 0.7381 0.0409 0.1974 0.049 Uiso 1 1 calc R . .
C2 C 0.0560(4) 0.2300(4) -0.2091(7) 0.032(3) Uani 1 1 d . . .
H2A H 0.0350 0.2562 -0.1751 0.038 Uiso 1 1 calc R . .
H2B H 0.0797 0.2523 -0.2448 0.038 Uiso 1 1 calc R . .
C27 C 0.4792(5) 0.1733(5) 0.1730(8) 0.039(3) Uani 1 1 d . . .
H27A H 0.4813 0.1994 0.1227 0.047 Uiso 1 1 calc R . .
C26 C 0.5009(4) 0.0898(5) 0.0804(7) 0.033(3) Uani 1 1 d . . .
H26A H 0.4807 0.0584 0.0545 0.040 Uiso 1 1 calc R . .
H26B H 0.5080 0.1165 0.0334 0.040 Uiso 1 1 calc R . .
C3 C 0.0794(5) 0.1934(5) -0.0611(8) 0.035(3) Uani 1 1 d . . .
C25 C 0.6298(5) -0.1131(5) 0.2487(7) 0.030(3) Uani 1 1 d . . .
C1 C 0.1374(4) -0.0748(4) 0.4064(7) 0.026(3) Uani 1 1 d . . .
H1A H 0.1525 -0.0894 0.4625 0.031 Uiso 1 1 calc R . .
C24 C 0.1607(4) 0.1526(5) -0.0832(7) 0.031(3) Uani 1 1 d . . .
H24A H 0.1935 0.1738 -0.0680 0.038 Uiso 1 1 calc R . .
N34 N 0.8744(4) 0.1213(4) -0.0165(8) 0.050(3) Uani 1 1 d . . .
H34B H 0.8461 0.1057 -0.0474 0.060 Uiso 1 1 calc R . .
C23 C 0.1199(4) 0.1163(4) -0.3120(7) 0.026(3) Uani 1 1 d . . .
H23A H 0.1336 0.0811 -0.3357 0.031 Uiso 1 1 calc R . .
H23B H 0.1388 0.1475 -0.3389 0.031 Uiso 1 1 calc R . .
C22 C 0.0909(4) 0.0087(4) 0.3919(7) 0.028(3) Uani 1 1 d . . .
C48 C 0.7203(5) -0.0102(5) 0.3805(8) 0.037(3) Uani 1 1 d . . .
C47 C 0.3111(4) 0.0946(5) 0.3877(7) 0.032(3) Uani 1 1 d . . .
N33 N 0.6042(5) 0.4242(5) 0.1233(8) 0.063(3) Uani 1 1 d . . .
H33B H 0.5808 0.3991 0.0975 0.075 Uiso 1 1 calc R . .
C61 C 0.8147(5) 0.1839(5) 0.1134(9) 0.043(3) Uani 1 1 d . . .
H61A H 0.8430 0.2033 0.1482 0.052 Uiso 1 1 calc R . .
C65 C 0.8186(6) 0.2014(6) 0.0168(10) 0.059(4) Uani 1 1 d . . .
H65A H 0.7887 0.1853 -0.0172 0.071 Uiso 1 1 calc R . .
H65B H 0.8161 0.2425 0.0125 0.071 Uiso 1 1 calc R . .
C21 C -0.0142(4) 0.1576(4) -0.3924(7) 0.028(3) Uani 1 1 d . . .
H21A H -0.0212 0.1804 -0.4458 0.033 Uiso 1 1 calc R . .
C63 C 0.8717(5) 0.1024(6) 0.0788(10) 0.054(4) Uani 1 1 d . . .
H63A H 0.8733 0.0612 0.0812 0.065 Uiso 1 1 calc R . .
H63B H 0.9026 0.1171 0.1119 0.065 Uiso 1 1 calc R . .
C56 C 0.6333(6) 0.3494(6) 0.2252(11) 0.066(4) Uani 1 1 d . . .
H56A H 0.6398 0.3402 0.2872 0.079 Uiso 1 1 calc R . .
H56B H 0.6060 0.3236 0.2018 0.079 Uiso 1 1 calc R . .
C60 C 0.7619(6) 0.2011(5) 0.1480(10) 0.055(4) Uani 1 1 d . . .
H60A H 0.7339 0.1822 0.1131 0.065 Uiso 1 1 calc R . .
H60B H 0.7598 0.1875 0.2083 0.065 Uiso 1 1 calc R . .
C64 C 0.8695(5) 0.1824(5) -0.0216(10) 0.053(4) Uani 1 1 d . . .
H64A H 0.8703 0.1943 -0.0828 0.063 Uiso 1 1 calc R . .
H64B H 0.8994 0.1999 0.0104 0.063 Uiso 1 1 calc R . .
C52 C 0.5817(6) 0.4827(6) 0.1151(12) 0.069(5) Uani 1 1 d . . .
H52A H 0.5827 0.4950 0.0539 0.083 Uiso 1 1 calc R . .
H52B H 0.6036 0.5087 0.1505 0.083 Uiso 1 1 calc R . .
C62 C 0.8236(5) 0.1214(5) 0.1202(11) 0.059(4) Uani 1 1 d . . .
H62A H 0.8257 0.1108 0.1821 0.071 Uiso 1 1 calc R . .
H62B H 0.7931 0.1019 0.0928 0.071 Uiso 1 1 calc R . .
C55 C 0.6834(5) 0.3404(6) 0.1771(9) 0.051(4) Uani 1 1 d . . .
H55A H 0.7124 0.3617 0.2071 0.062 Uiso 1 1 calc R . .
C51 C 0.5249(6) 0.4853(7) 0.1449(11) 0.073(5) Uani 1 1 d . . .
H51A H 0.5048 0.4538 0.1189 0.088 Uiso 1 1 calc R . .
H51B H 0.5248 0.4813 0.2086 0.088 Uiso 1 1 calc R . .
C46 C 0.4286(5) 0.2369(5) 0.3738(10) 0.055(4) Uani 1 1 d . . .
H46A H 0.4548 0.2558 0.4123 0.066 Uiso 1 1 calc R . .
H46B H 0.4063 0.2658 0.3456 0.066 Uiso 1 1 calc R . .
C53 C 0.6553(6) 0.4205(7) 0.0795(11) 0.071(5) Uani 1 1 d . . .
H53A H 0.6809 0.4459 0.1087 0.086 Uiso 1 1 calc R . .
H53B H 0.6504 0.4328 0.0186 0.086 Uiso 1 1 calc R . .
C57 C 0.6129(6) 0.4093(7) 0.2177(10) 0.065(4) Uani 1 1 d . . .
H57A H 0.5796 0.4128 0.2480 0.078 Uiso 1 1 calc R . .
H57B H 0.6387 0.4352 0.2452 0.078 Uiso 1 1 calc R . .
C58 C 0.6966(5) 0.2776(6) 0.1811(11) 0.059(4) Uani 1 1 d . . .
H58A H 0.6950 0.2649 0.2419 0.071 Uiso 1 1 calc R . .
H58B H 0.6697 0.2568 0.1466 0.071 Uiso 1 1 calc R . .
C59 C 0.7510(6) 0.2634(6) 0.1471(11) 0.067(5) Uani 1 1 d . . .
H59A H 0.7532 0.2775 0.0871 0.080 Uiso 1 1 calc R . .
H59B H 0.7782 0.2826 0.1833 0.080 Uiso 1 1 calc R . .
C54 C 0.6773(6) 0.3608(6) 0.0816(11) 0.064(4) Uani 1 1 d . . .
H54A H 0.7118 0.3601 0.0543 0.077 Uiso 1 1 calc R . .
H54B H 0.6533 0.3357 0.0483 0.077 Uiso 1 1 calc R . .
C50 C 0.4983(9) 0.5401(9) 0.1187(14) 0.113(8) Uani 1 1 d . . .
H50A H 0.5018 0.5461 0.0558 0.136 Uiso 1 1 calc R . .
H50B H 0.5161 0.5712 0.1497 0.136 Uiso 1 1 calc R . .
C49 C 0.4390(8) 0.5402(10) 0.1399(11) 0.116(8) Uani 1 1 d . . .
H49A H 0.4233 0.5759 0.1223 0.173 Uiso 1 1 calc R . .
H49B H 0.4354 0.5350 0.2023 0.173 Uiso 1 1 calc R . .
H49C H 0.4211 0.5099 0.1084 0.173 Uiso 1 1 calc R . .
C67 C 0.9224(7) 0.0424(7) -0.0850(12) 0.076(5) Uani 1 1 d . . .
H67A H 0.8882 0.0352 -0.1149 0.091 Uiso 1 1 calc R . .
H67B H 0.9249 0.0185 -0.0328 0.091 Uiso 1 1 calc R . .
C66 C 0.9251(5) 0.1015(7) -0.0584(11) 0.066(5) Uani 1 1 d . . .
H66A H 0.9315 0.1248 -0.1098 0.080 Uiso 1 1 calc R . .
H66B H 0.9550 0.1066 -0.0166 0.080 Uiso 1 1 calc R . .
C68 C 0.9665(7) 0.0269(9) -0.146(2) 0.175(14) Uani 1 1 d DU . .
H68A H 0.9671 -0.0143 -0.1475 0.209 Uiso 1 1 calc R . .
H68B H 0.9545 0.0394 -0.2040 0.209 Uiso 1 1 calc R . .
C69 C 1.0182(8) 0.0432(11) -0.136(3) 0.23(2) Uani 1 1 d DU . .
H69A H 1.0369 0.0323 -0.1881 0.348 Uiso 1 1 calc R . .
H69B H 1.0344 0.0251 -0.0853 0.348 Uiso 1 1 calc R . .
H69C H 1.0200 0.0837 -0.1293 0.348 Uiso 1 1 calc R . .
O16W O 0.3115(4) -0.0933(4) 0.0802(7) 0.068(3) Uani 1 1 d . . .
O2W O 0.2737(4) 0.1738(4) -0.1689(5) 0.052(2) Uani 1 1 d . . .
O3W O 0.1598(4) 0.2908(4) 0.9607(6) 0.056(3) Uani 1 1 d . . .
O4W O 0.0640(4) 0.1555(3) -0.5473(6) 0.053(3) Uani 1 1 d . . .
O5W O 0.3119(3) 0.0480(3) 0.0764(5) 0.041(2) Uani 1 1 d . . .
O6W O 0.2102(3) 0.2018(3) 0.6220(6) 0.050(2) Uani 1 1 d . . .
O7W O 0.0251(4) -0.2080(5) -0.1129(7) 0.084(4) Uani 1 1 d . . .
O8W O 0.5390(5) 0.3506(6) 0.0410(9) 0.107(5) Uani 1 1 d . . .
O9W O 0.5658(6) 0.2933(6) 0.4800(9) 0.117(5) Uani 1 1 d . . .
O10W O 0.3252(5) -0.2010(5) 0.0330(10) 0.118(5) Uani 1 1 d . . .
O11W O 0.0993(6) -0.0478(4) -0.2908(9) 0.113(5) Uani 1 1 d . . .
O12W O 0.7292(5) 0.2118(5) 0.4016(7) 0.107(5) Uani 1 1 d D . .
O13W O -0.0445(4) 0.3090(5) -0.0950(8) 0.083(4) Uani 1 1 d . . .
O14W O 0.4842(4) -0.1350(4) 0.1402(7) 0.066(3) Uani 1 1 d . . .
O15W O 0.4130(4) -0.0567(4) 0.0766(6) 0.050(2) Uani 1 1 d . . .
O18W O 0.0215(5) -0.1178(7) -0.2400(16) 0.179(9) Uani 1 1 d . . .
O19W O 0.5083(6) 0.1952(6) 0.7010(10) 0.121(5) Uani 1 1 d . . .
O17W O 0.8139(9) 0.2523(9) -0.1768(17) 0.088(8) Uani 0.50 1 d P . .
O1WA O 0.8587(8) 0.1439(7) 0.3714(18) 0.100(10) Uani 0.50 1 d P A 1
O1WB O 0.7865(8) 0.1249(7) 0.4500(14) 0.079(7) Uani 0.50 1 d PD B 2


_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
O1 C3 1.212(14) . ?
O2 C11 1.236(12) . ?
O3 C19 1.223(13) . ?
O4 C14 1.206(12) . ?
O5 C9 1.226(13) . ?
O6 C8 1.239(12) . ?
O7 C6 1.232(12) . ?
O8 C22 1.223(13) . ?
O9 C41 1.223(13) . ?
O10 C36 1.221(17) . ?
O11 C25 1.244(13) . ?
O12 C30 1.259(15) . ?
O13 C32 1.227(13) . ?
O14 C44 1.215(13) . ?
O15 C48 1.224(14) . ?
O16 C47 1.249(13) . ?
N1 C8 1.392(14) . ?
N1 C15 1.446(14) . ?
N1 C24 1.447(14) . ?
N2 C9 1.371(15) . ?
N2 C1 1.451(13) . ?
N2 C13 1.453(13) 3 ?
N3 C6 1.389(14) . ?
N3 C12 1.428(13) . ?
N3 C15 1.464(13) . ?
N4 C11 1.372(13) . ?
N4 C7 1.440(13) . ?
N4 C23 1.465(13) . ?
N5 C11 1.362(13) . ?
N5 C5 1.441(14) 3 ?
N5 C21 1.446(13) . ?
N6 C6 1.351(14) . ?
N6 C16 1.449(12) . ?
N6 C4 1.452(13) . ?
N7 C8 1.352(14) . ?
N7 C23 1.441(13) . ?
N7 C20 1.469(13) . ?
N8 C3 1.362(15) . ?
N8 C18 1.447(14) . ?
N8 C24 1.453(14) . ?
N9 C9 1.362(14) . ?
N9 C4 1.440(14) . ?
N9 C10 1.465(14) . ?
N10 C14 1.392(14) . ?
N10 C12 1.459(13) . ?
N10 C18 1.459(13) . ?
N11 C3 1.399(14) . ?
N11 C2 1.448(14) . ?
N11 C20 1.454(14) . ?
N12 C22 1.380(14) . ?
N12 C17 1.427(13) . ?
N12 C10 1.444(13) . ?
N13 C19 1.371(14) . ?
N13 C21 1.454(14) . ?
N13 C13 1.462(14) . ?
N14 C14 1.379(14) . ?
N14 C17 1.440(14) . ?
N14 C16 1.448(13) . ?
N16 C22 1.374(13) . ?
N16 C5 1.421(14) . ?
N16 C1 1.442(13) . ?
N17 C36 1.401(18) . ?
N17 C34 1.433(15) . ?
N17 C46 1.455(16) . ?
N18 C19 1.379(14) . ?
N18 C2 1.432(14) . ?
N18 C7 1.456(13) . ?
N19 C30 1.369(16) . ?
N19 C28 1.436(15) . ?
N19 C39 1.449(14) . ?
N20 C41 1.334(14) . ?
N20 C43 1.414(14) . ?
N20 C40 1.491(13) . ?
N21 C48 1.373(15) 3_656 ?
N21 C37 1.447(14) . ?
N21 C42 1.453(14) . ?
N22 C30 1.335(16) . ?
N22 C33 1.437(14) . ?
N22 C45 1.474(15) . ?
N23 C47 1.358(14) . ?
N23 C38 1.438(12) . ?
N23 C29 1.479(13) . ?
N24 C25 1.375(14) 3_656 ?
N24 C40 1.432(13) . ?
N24 C37 1.461(14) . ?
N25 C48 1.381(15) . ?
N25 C35 1.443(14) . ?
N25 C28 1.462(14) . ?
N26 C32 1.346(14) . ?
N26 C27 1.436(14) . ?
N26 C26 1.463(13) . ?
N27 C44 1.376(14) . ?
N27 C26 1.436(14) . ?
N27 C33 1.458(14) . ?
N28 C25 1.343(14) . ?
N28 C35 1.430(14) . ?
N28 C31 1.459(14) . ?
N29 C36 1.387(17) . ?
N29 C45 1.436(15) . ?
N29 C27 1.446(16) . ?
N30 C44 1.390(14) . ?
N30 C31 1.436(14) . ?
N30 C39 1.445(14) . ?
N31 C47 1.370(14) . ?
N31 C42 1.454(14) . ?
N31 C43 1.457(13) . ?
N32 C41 1.397(14) . ?
N32 C46 1.432(15) . ?
N32 C38 1.453(14) . ?
C20 C24 1.555(14) . ?
C20 H20A 1.0000 . ?
N15 C32 1.372(14) . ?
N15 C29 1.438(14) . ?
N15 C34 1.471(14) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C43 C38 1.518(15) . ?
C43 H43A 1.0000 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C16 C12 1.534(14) . ?
C16 H16A 1.0000 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C13 N2 1.453(13) 3 ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C12 H12A 1.0000 . ?
C39 C33 1.558(16) . ?
C39 H39A 1.0000 . ?
C38 H38A 1.0000 . ?
C37 C35 1.546(16) 3_656 ?
C37 H37A 1.0000 . ?
C10 C1 1.557(15) . ?
C10 H10A 1.0000 . ?
C35 C37 1.546(16) 3_656 ?
C35 H35A 1.0000 . ?
C7 C21 1.547(15) . ?
C7 H7A 1.0000 . ?
C34 C27 1.550(16) . ?
C34 H34A 1.0000 . ?
C33 H33A 1.0000 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C5 N5 1.441(14) 3 ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C27 H27A 1.0000 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C25 N24 1.375(14) 3_656 ?
C1 H1A 1.0000 . ?
C24 H24A 1.0000 . ?
N34 C64 1.474(16) . ?
N34 C66 1.544(16) . ?
N34 C63 1.544(18) . ?
N34 H34B 0.9300 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C48 N21 1.373(15) 3_656 ?
N33 C53 1.494(18) . ?
N33 C57 1.510(18) . ?
N33 C52 1.521(18) . ?
N33 H33B 0.9300 . ?
C61 C62 1.521(17) . ?
C61 C60 1.527(18) . ?
C61 C65 1.556(19) . ?
C61 H61A 1.0000 . ?
C65 C64 1.518(18) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C21 H21A 1.0000 . ?
C63 C62 1.477(18) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C56 C55 1.519(19) . ?
C56 C57 1.53(2) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C60 C59 1.522(19) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C52 C51 1.54(2) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C55 C58 1.545(19) . ?
C55 C54 1.56(2) . ?
C55 H55A 1.0000 . ?
C51 C50 1.53(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C53 C54 1.54(2) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.541(19) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C50 C49 1.56(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C67 C66 1.48(2) . ?
C67 C68 1.54(3) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C68 C69 1.379(17) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?

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
C8 N1 C15 121.7(8) . . ?
C8 N1 C24 112.4(9) . . ?
C15 N1 C24 120.7(9) . . ?
C9 N2 C1 113.8(9) . . ?
C9 N2 C13 122.6(9) . 3 ?
C1 N2 C13 123.6(9) . 3 ?
C6 N3 C12 111.6(9) . . ?
C6 N3 C15 118.7(9) . . ?
C12 N3 C15 119.9(8) . . ?
C11 N4 C7 113.0(8) . . ?
C11 N4 C23 120.7(8) . . ?
C7 N4 C23 121.9(8) . . ?
C11 N5 C5 124.5(9) . 3 ?
C11 N5 C21 112.1(9) . . ?
C5 N5 C21 123.3(9) 3 . ?
C6 N6 C16 111.8(8) . . ?
C6 N6 C4 124.2(9) . . ?
C16 N6 C4 122.8(9) . . ?
C8 N7 C23 121.9(9) . . ?
C8 N7 C20 111.5(8) . . ?
C23 N7 C20 121.1(8) . . ?
C3 N8 C18 118.3(9) . . ?
C3 N8 C24 111.9(9) . . ?
C18 N8 C24 119.3(9) . . ?
C9 N9 C4 120.9(10) . . ?
C9 N9 C10 112.5(9) . . ?
C4 N9 C10 124.9(9) . . ?
C14 N10 C12 112.4(8) . . ?
C14 N10 C18 120.5(8) . . ?
C12 N10 C18 118.8(9) . . ?
C3 N11 C2 123.0(9) . . ?
C3 N11 C20 112.0(9) . . ?
C2 N11 C20 123.3(9) . . ?
C22 N12 C17 121.3(9) . . ?
C22 N12 C10 112.6(9) . . ?
C17 N12 C10 126.1(9) . . ?
C19 N13 C21 112.4(9) . . ?
C19 N13 C13 120.5(10) . . ?
C21 N13 C13 122.4(9) . . ?
C14 N14 C17 119.7(9) . . ?
C14 N14 C16 111.4(8) . . ?
C17 N14 C16 122.1(9) . . ?
C22 N16 C5 122.4(9) . . ?
C22 N16 C1 112.1(9) . . ?
C5 N16 C1 125.0(9) . . ?
C36 N17 C34 113.9(10) . . ?
C36 N17 C46 121.4(11) . . ?
C34 N17 C46 124.2(11) . . ?
C19 N18 C2 123.5(9) . . ?
C19 N18 C7 112.7(9) . . ?
C2 N18 C7 122.7(9) . . ?
C30 N19 C28 124.0(10) . . ?
C30 N19 C39 110.4(10) . . ?
C28 N19 C39 124.2(10) . . ?
C41 N20 C43 113.8(9) . . ?
C41 N20 C40 119.2(9) . . ?
C43 N20 C40 121.6(9) . . ?
C48 N21 C37 112.3(10) 3_656 . ?
C48 N21 C42 122.1(10) 3_656 . ?
C37 N21 C42 123.7(10) . . ?
C30 N22 C33 112.8(10) . . ?
C30 N22 C45 123.7(11) . . ?
C33 N22 C45 123.4(10) . . ?
C47 N23 C38 111.2(9) . . ?
C47 N23 C29 119.8(9) . . ?
C38 N23 C29 121.6(8) . . ?
C25 N24 C40 120.3(9) 3_656 . ?
C25 N24 C37 111.2(9) 3_656 . ?
C40 N24 C37 122.0(10) . . ?
C48 N25 C35 112.3(9) . . ?
C48 N25 C28 123.3(9) . . ?
C35 N25 C28 121.1(9) . . ?
C32 N26 C27 112.4(9) . . ?
C32 N26 C26 125.4(9) . . ?
C27 N26 C26 122.1(9) . . ?
C44 N27 C26 119.8(9) . . ?
C44 N27 C33 112.4(9) . . ?
C26 N27 C33 122.7(9) . . ?
C25 N28 C35 114.2(9) . . ?
C25 N28 C31 122.6(9) . . ?
C35 N28 C31 121.2(9) . . ?
C36 N29 C45 119.7(10) . . ?
C36 N29 C27 111.9(10) . . ?
C45 N29 C27 123.4(10) . . ?
C44 N30 C31 122.4(9) . . ?
C44 N30 C39 112.9(9) . . ?
C31 N30 C39 124.0(9) . . ?
C47 N31 C42 121.9(9) . . ?
C47 N31 C43 112.2(9) . . ?
C42 N31 C43 123.9(9) . . ?
C41 N32 C46 122.6(9) . . ?
C41 N32 C38 109.0(8) . . ?
C46 N32 C38 123.6(10) . . ?
N11 C20 N7 113.4(9) . . ?
N11 C20 C24 102.7(8) . . ?
N7 C20 C24 103.5(8) . . ?
N11 C20 H20A 112.2 . . ?
N7 C20 H20A 112.2 . . ?
C24 C20 H20A 112.2 . . ?
C32 N15 C29 121.9(9) . . ?
C32 N15 C34 109.7(9) . . ?
C29 N15 C34 120.5(9) . . ?
O3 C19 N13 125.8(11) . . ?
O3 C19 N18 126.6(11) . . ?
N13 C19 N18 107.6(10) . . ?
N29 C45 N22 113.2(10) . . ?
N29 C45 H45A 108.9 . . ?
N22 C45 H45A 108.9 . . ?
N29 C45 H45B 108.9 . . ?
N22 C45 H45B 108.9 . . ?
H45A C45 H45B 107.8 . . ?
O14 C44 N27 127.2(11) . . ?
O14 C44 N30 125.3(10) . . ?
N27 C44 N30 107.5(9) . . ?
N8 C18 N10 112.5(8) . . ?
N8 C18 H18A 109.1 . . ?
N10 C18 H18A 109.1 . . ?
N8 C18 H18B 109.1 . . ?
N10 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
N20 C43 N31 114.9(9) . . ?
N20 C43 C38 102.8(9) . . ?
N31 C43 C38 102.2(8) . . ?
N20 C43 H43A 112.0 . . ?
N31 C43 H43A 112.0 . . ?
C38 C43 H43A 112.0 . . ?
N12 C17 N14 115.6(9) . . ?
N12 C17 H17A 108.4 . . ?
N14 C17 H17A 108.4 . . ?
N12 C17 H17B 108.4 . . ?
N14 C17 H17B 108.4 . . ?
H17A C17 H17B 107.4 . . ?
N14 C16 N6 114.2(8) . . ?
N14 C16 C12 105.2(8) . . ?
N6 C16 C12 103.9(8) . . ?
N14 C16 H16A 111.1 . . ?
N6 C16 H16A 111.1 . . ?
C12 C16 H16A 111.1 . . ?
N21 C42 N31 113.5(9) . . ?
N21 C42 H42A 108.9 . . ?
N31 C42 H42A 108.9 . . ?
N21 C42 H42B 108.9 . . ?
N31 C42 H42B 108.9 . . ?
H42A C42 H42B 107.7 . . ?
N1 C15 N3 112.3(8) . . ?
N1 C15 H15A 109.2 . . ?
N3 C15 H15A 109.2 . . ?
N1 C15 H15B 109.2 . . ?
N3 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
O4 C14 N14 127.2(11) . . ?
O4 C14 N10 125.5(10) . . ?
N14 C14 N10 107.2(9) . . ?
O9 C41 N20 129.0(11) . . ?
O9 C41 N32 122.8(11) . . ?
N20 C41 N32 108.2(9) . . ?
N24 C40 N20 113.0(9) . . ?
N24 C40 H40A 109.0 . . ?
N20 C40 H40A 109.0 . . ?
N24 C40 H40B 109.0 . . ?
N20 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
N2 C13 N13 114.3(9) 3 . ?
N2 C13 H13A 108.7 3 . ?
N13 C13 H13A 108.7 . . ?
N2 C13 H13B 108.7 3 . ?
N13 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
N3 C12 N10 113.0(8) . . ?
N3 C12 C16 103.7(8) . . ?
N10 C12 C16 102.6(8) . . ?
N3 C12 H12A 112.3 . . ?
N10 C12 H12A 112.3 . . ?
C16 C12 H12A 112.3 . . ?
N30 C39 N19 115.7(9) . . ?
N30 C39 C33 103.3(9) . . ?
N19 C39 C33 103.7(9) . . ?
N30 C39 H39A 111.2 . . ?
N19 C39 H39A 111.2 . . ?
C33 C39 H39A 111.2 . . ?
O2 C11 N5 125.8(10) . . ?
O2 C11 N4 126.3(10) . . ?
N5 C11 N4 107.9(9) . . ?
N23 C38 N32 113.8(9) . . ?
N23 C38 C43 105.1(8) . . ?
N32 C38 C43 104.9(9) . . ?
N23 C38 H38A 110.9 . . ?
N32 C38 H38A 110.9 . . ?
C43 C38 H38A 110.9 . . ?
N21 C37 N24 113.4(9) . . ?
N21 C37 C35 103.8(9) . 3_656 ?
N24 C37 C35 102.9(9) . 3_656 ?
N21 C37 H37A 112.0 . . ?
N24 C37 H37A 112.0 . . ?
C35 C37 H37A 112.0 3_656 . ?
O10 C36 N29 125.3(13) . . ?
O10 C36 N17 128.1(13) . . ?
N29 C36 N17 106.4(12) . . ?
N12 C10 N9 115.6(9) . . ?
N12 C10 C1 102.9(8) . . ?
N9 C10 C1 103.5(8) . . ?
N12 C10 H10A 111.4 . . ?
N9 C10 H10A 111.4 . . ?
C1 C10 H10A 111.4 . . ?
O5 C9 N9 126.4(11) . . ?
O5 C9 N2 125.7(10) . . ?
N9 C9 N2 107.8(10) . . ?
O6 C8 N7 127.5(11) . . ?
O6 C8 N1 124.2(10) . . ?
N7 C8 N1 108.3(9) . . ?
N28 C35 N25 115.6(9) . . ?
N28 C35 C37 102.8(9) . 3_656 ?
N25 C35 C37 103.4(9) . 3_656 ?
N28 C35 H35A 111.5 . . ?
N25 C35 H35A 111.5 . . ?
C37 C35 H35A 111.5 3_656 . ?
N4 C7 N18 114.1(9) . . ?
N4 C7 C21 102.3(8) . . ?
N18 C7 C21 103.0(8) . . ?
N4 C7 H7A 112.2 . . ?
N18 C7 H7A 112.2 . . ?
C21 C7 H7A 112.2 . . ?
N17 C34 N15 114.0(10) . . ?
N17 C34 C27 102.2(10) . . ?
N15 C34 C27 103.3(9) . . ?
N17 C34 H34A 112.2 . . ?
N15 C34 H34A 112.2 . . ?
C27 C34 H34A 112.2 . . ?
N22 C33 N27 114.2(10) . . ?
N22 C33 C39 102.7(9) . . ?
N27 C33 C39 103.4(9) . . ?
N22 C33 H33A 112.0 . . ?
N27 C33 H33A 112.0 . . ?
C39 C33 H33A 112.0 . . ?
O13 C32 N26 125.6(11) . . ?
O13 C32 N15 124.0(11) . . ?
N26 C32 N15 110.3(10) . . ?
O7 C6 N6 125.9(10) . . ?
O7 C6 N3 125.6(10) . . ?
N6 C6 N3 108.3(9) . . ?
N30 C31 N28 113.3(9) . . ?
N30 C31 H31A 108.9 . . ?
N28 C31 H31A 108.9 . . ?
N30 C31 H31B 108.9 . . ?
N28 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
O12 C30 N22 127.4(13) . . ?
O12 C30 N19 122.3(12) . . ?
N22 C30 N19 110.3(11) . . ?
N16 C5 N5 116.3(9) . 3 ?
N16 C5 H5A 108.2 . . ?
N5 C5 H5A 108.2 3 . ?
N16 C5 H5B 108.2 . . ?
N5 C5 H5B 108.2 3 . ?
H5A C5 H5B 107.4 . . ?
N9 C4 N6 113.1(9) . . ?
N9 C4 H4A 109.0 . . ?
N6 C4 H4A 109.0 . . ?
N9 C4 H4B 109.0 . . ?
N6 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
N15 C29 N23 112.2(8) . . ?
N15 C29 H29A 109.2 . . ?
N23 C29 H29A 109.2 . . ?
N15 C29 H29B 109.2 . . ?
N23 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
N19 C28 N25 113.3(10) . . ?
N19 C28 H28A 108.9 . . ?
N25 C28 H28A 108.9 . . ?
N19 C28 H28B 108.9 . . ?
N25 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
N18 C2 N11 112.5(9) . . ?
N18 C2 H2A 109.1 . . ?
N11 C2 H2A 109.1 . . ?
N18 C2 H2B 109.1 . . ?
N11 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
N26 C27 N29 115.2(10) . . ?
N26 C27 C34 103.3(9) . . ?
N29 C27 C34 104.9(9) . . ?
N26 C27 H27A 111.0 . . ?
N29 C27 H27A 111.0 . . ?
C34 C27 H27A 111.0 . . ?
N27 C26 N26 113.9(9) . . ?
N27 C26 H26A 108.8 . . ?
N26 C26 H26A 108.8 . . ?
N27 C26 H26B 108.8 . . ?
N26 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
O1 C3 N8 127.4(11) . . ?
O1 C3 N11 124.4(11) . . ?
N8 C3 N11 108.3(10) . . ?
O11 C25 N28 127.5(10) . . ?
O11 C25 N24 124.7(10) . 3_656 ?
N28 C25 N24 107.7(10) . 3_656 ?
N16 C1 N2 115.8(9) . . ?
N16 C1 C10 104.1(8) . . ?
N2 C1 C10 102.3(8) . . ?
N16 C1 H1A 111.4 . . ?
N2 C1 H1A 111.4 . . ?
C10 C1 H1A 111.4 . . ?
N1 C24 N8 114.0(9) . . ?
N1 C24 C20 102.8(8) . . ?
N8 C24 C20 104.2(9) . . ?
N1 C24 H24A 111.7 . . ?
N8 C24 H24A 111.7 . . ?
C20 C24 H24A 111.7 . . ?
C64 N34 C66 110.8(11) . . ?
C64 N34 C63 109.6(11) . . ?
C66 N34 C63 112.1(11) . . ?
C64 N34 H34B 108.1 . . ?
C66 N34 H34B 108.1 . . ?
C63 N34 H34B 108.1 . . ?
N7 C23 N4 113.1(8) . . ?
N7 C23 H23A 109.0 . . ?
N4 C23 H23A 109.0 . . ?
N7 C23 H23B 109.0 . . ?
N4 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
O8 C22 N16 125.6(10) . . ?
O8 C22 N12 126.0(10) . . ?
N16 C22 N12 108.3(9) . . ?
O15 C48 N21 126.7(11) . 3_656 ?
O15 C48 N25 125.3(11) . . ?
N21 C48 N25 107.9(10) 3_656 . ?
O16 C47 N23 126.4(10) . . ?
O16 C47 N31 125.5(11) . . ?
N23 C47 N31 108.0(10) . . ?
C53 N33 C57 108.8(12) . . ?
C53 N33 C52 110.6(12) . . ?
C57 N33 C52 109.9(12) . . ?
C53 N33 H33B 109.2 . . ?
C57 N33 H33B 109.2 . . ?
C52 N33 H33B 109.2 . . ?
C62 C61 C60 112.0(10) . . ?
C62 C61 C65 108.5(11) . . ?
C60 C61 C65 110.5(11) . . ?
C62 C61 H61A 108.6 . . ?
C60 C61 H61A 108.6 . . ?
C65 C61 H61A 108.6 . . ?
C64 C65 C61 112.2(12) . . ?
C64 C65 H65A 109.2 . . ?
C61 C65 H65A 109.2 . . ?
C64 C65 H65B 109.2 . . ?
C61 C65 H65B 109.2 . . ?
H65A C65 H65B 107.9 . . ?
N5 C21 N13 113.7(9) . . ?
N5 C21 C7 103.9(8) . . ?
N13 C21 C7 103.4(8) . . ?
N5 C21 H21A 111.7 . . ?
N13 C21 H21A 111.7 . . ?
C7 C21 H21A 111.7 . . ?
C62 C63 N34 112.8(12) . . ?
C62 C63 H63A 109.0 . . ?
N34 C63 H63A 109.0 . . ?
C62 C63 H63B 109.0 . . ?
N34 C63 H63B 109.0 . . ?
H63A C63 H63B 107.8 . . ?
C55 C56 C57 112.7(13) . . ?
C55 C56 H56A 109.1 . . ?
C57 C56 H56A 109.1 . . ?
C55 C56 H56B 109.1 . . ?
C57 C56 H56B 109.1 . . ?
H56A C56 H56B 107.8 . . ?
C59 C60 C61 115.2(11) . . ?
C59 C60 H60A 108.5 . . ?
C61 C60 H60A 108.5 . . ?
C59 C60 H60B 108.5 . . ?
C61 C60 H60B 108.5 . . ?
H60A C60 H60B 107.5 . . ?
N34 C64 C65 110.6(11) . . ?
N34 C64 H64A 109.5 . . ?
C65 C64 H64A 109.5 . . ?
N34 C64 H64B 109.5 . . ?
C65 C64 H64B 109.5 . . ?
H64A C64 H64B 108.1 . . ?
N33 C52 C51 111.7(13) . . ?
N33 C52 H52A 109.3 . . ?
C51 C52 H52A 109.3 . . ?
N33 C52 H52B 109.3 . . ?
C51 C52 H52B 109.3 . . ?
H52A C52 H52B 107.9 . . ?
C63 C62 C61 113.6(11) . . ?
C63 C62 H62A 108.9 . . ?
C61 C62 H62A 108.9 . . ?
C63 C62 H62B 108.9 . . ?
C61 C62 H62B 108.9 . . ?
H62A C62 H62B 107.7 . . ?
C56 C55 C58 107.8(11) . . ?
C56 C55 C54 111.2(12) . . ?
C58 C55 C54 111.0(12) . . ?
C56 C55 H55A 108.9 . . ?
C58 C55 H55A 108.9 . . ?
C54 C55 H55A 108.9 . . ?
C50 C51 C52 111.7(16) . . ?
C50 C51 H51A 109.3 . . ?
C52 C51 H51A 109.3 . . ?
C50 C51 H51B 109.3 . . ?
C52 C51 H51B 109.3 . . ?
H51A C51 H51B 107.9 . . ?
N32 C46 N17 112.7(10) . . ?
N32 C46 H46A 109.0 . . ?
N17 C46 H46A 109.0 . . ?
N32 C46 H46B 109.0 . . ?
N17 C46 H46B 109.0 . . ?
H46A C46 H46B 107.8 . . ?
N33 C53 C54 111.8(14) . . ?
N33 C53 H53A 109.3 . . ?
C54 C53 H53A 109.3 . . ?
N33 C53 H53B 109.3 . . ?
C54 C53 H53B 109.3 . . ?
H53A C53 H53B 107.9 . . ?
N33 C57 C56 109.5(13) . . ?
N33 C57 H57A 109.8 . . ?
C56 C57 H57A 109.8 . . ?
N33 C57 H57B 109.8 . . ?
C56 C57 H57B 109.8 . . ?
H57A C57 H57B 108.2 . . ?
C59 C58 C55 113.6(12) . . ?
C59 C58 H58A 108.9 . . ?
C55 C58 H58A 108.9 . . ?
C59 C58 H58B 108.9 . . ?
C55 C58 H58B 108.9 . . ?
H58A C58 H58B 107.7 . . ?
C60 C59 C58 112.4(12) . . ?
C60 C59 H59A 109.1 . . ?
C58 C59 H59A 109.1 . . ?
C60 C59 H59B 109.1 . . ?
C58 C59 H59B 109.1 . . ?
H59A C59 H59B 107.9 . . ?
C53 C54 C55 109.6(12) . . ?
C53 C54 H54A 109.7 . . ?
C55 C54 H54A 109.7 . . ?
C53 C54 H54B 109.7 . . ?
C55 C54 H54B 109.7 . . ?
H54A C54 H54B 108.2 . . ?
C51 C50 C49 112(2) . . ?
C51 C50 H50A 109.3 . . ?
C49 C50 H50A 109.2 . . ?
C51 C50 H50B 109.2 . . ?
C49 C50 H50B 109.2 . . ?
H50A C50 H50B 107.9 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C66 C67 C68 112.0(15) . . ?
C66 C67 H67A 109.2 . . ?
C68 C67 H67A 109.2 . . ?
C66 C67 H67B 109.2 . . ?
C68 C67 H67B 109.2 . . ?
H67A C67 H67B 107.9 . . ?
C67 C66 N34 112.4(12) . . ?
C67 C66 H66A 109.1 . . ?
N34 C66 H66A 109.1 . . ?
C67 C66 H66B 109.1 . . ?
N34 C66 H66B 109.1 . . ?
H66A C66 H66B 107.9 . . ?
C69 C68 C67 126(2) . . ?
C69 C68 H68A 105.8 . . ?
C67 C68 H68A 105.8 . . ?
C69 C68 H68B 105.8 . . ?
C67 C68 H68B 105.8 . . ?
H68A C68 H68B 106.2 . . ?
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 . . ?

_diffrn_measured_fraction_theta_max 0.951
_diffrn_reflns_theta_full        25.57
_diffrn_measured_fraction_theta_full 0.951
_refine_diff_density_max         1.490
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.138
_database_code_depnum_ccdc_archive 'CCDC 1018029'
