# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry B.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_y6
_database_code_depnum_ccdc_archive 'CCDC 1052672'
_audit_update_record             
;
2016-04-20 deposited with the CCDC.
2016-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ' POM-pyrene 1'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H108 N4 O19 V6'
_chemical_formula_weight         1663.28

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'
V V 0.3005 0.5294 '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                   12.5395(12)
_cell_length_b                   24.454(2)
_cell_length_c                   25.013(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.069(2)
_cell_angle_gamma                90.00
_cell_volume                     7658.9(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    23128
_cell_measurement_theta_min      2.3310
_cell_measurement_theta_max      27.1022

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3480
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8301
_exptl_absorpt_correction_T_max  0.8544
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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 APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19461
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_sigmaI/netI    0.0738
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6742
_reflns_number_gt                3729
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97

_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. 
 During the refinement, all the Bu- group of the TBA+ cations are disordered
 in two possible positions with half-occupancies. All these disordered 
 groups are just refined isotropically due to the extensive ADP
 problems. The distance between C...C is restrained by the command
 'DFIX'. All these refinement led to the restraint value of 128.
;

_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)+(0.0749P)²+36.5932P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6742
_refine_ls_number_parameters     445
_refine_ls_number_restraints     128
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.0682
_refine_ls_wR_factor_ref         0.2023
_refine_ls_wR_factor_gt          0.1654
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_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
V1 V 0.86463(8) 0.54260(5) 0.53645(4) 0.0525(3) Uani 1 1 d . . .
V2 V 0.92152(10) 0.42318(4) 0.52649(4) 0.0578(4) Uani 1 1 d . . .
V3 V 0.90198(9) 0.50724(4) 0.42326(4) 0.0529(3) Uani 1 1 d . . .
O1 O 1.0267(3) 0.46240(15) 0.40212(14) 0.0458(10) Uani 1 1 d . . .
O2 O 1.0422(3) 0.39489(15) 0.48463(15) 0.0521(10) Uani 1 1 d . . .
O3 O 0.8531(3) 0.43476(16) 0.45214(16) 0.0540(11) Uani 1 1 d . . .
O4 O 0.7790(4) 0.5780(2) 0.5662(2) 0.0783(15) Uani 1 1 d . . .
O5 O 0.8363(4) 0.5036(2) 0.36725(18) 0.0778(15) Uani 1 1 d . . .
O6 O 0.8680(5) 0.3658(2) 0.53748(19) 0.0954(19) Uani 1 1 d . . .
O7 O 0.8113(3) 0.54054(18) 0.46715(17) 0.0631(12) Uani 1 1 d . . .
O8 O 0.8267(3) 0.47284(18) 0.55044(16) 0.0615(12) Uani 1 1 d . . .
O9 O 1.0000 0.5000 0.5000 0.0357(12) Uani 1 2 d S . .
O10 O 1.0159(4) 0.43242(16) 0.58342(15) 0.0609(12) Uani 1 1 d . . .
N1 N 0.9397(6) 0.3200(2) 0.3665(2) 0.086(2) Uani 1 1 d D . .
H1C H 0.9625 0.2881 0.3787 0.103 Uiso 1 1 d R . .
C12 C 0.6736(9) 0.2323(6) 0.0494(5) 0.125(4) Uani 1 1 d U . .
H12A H 0.6411 0.2333 0.0143 0.150 Uiso 1 1 calc R . .
C1 C 1.0209(6) 0.3511(2) 0.4473(2) 0.0583(17) Uani 1 1 d . . .
H1A H 0.9845 0.3210 0.4655 0.070 Uiso 1 1 calc R . .
H1B H 1.0893 0.3368 0.4350 0.070 Uiso 1 1 calc R . .
C2 C 0.8432(5) 0.3886(3) 0.4170(3) 0.0626(18) Uani 1 1 d . . .
H2A H 0.7970 0.3985 0.3851 0.075 Uiso 1 1 calc R . .
H2B H 0.8086 0.3582 0.4355 0.075 Uiso 1 1 calc R . .
C3 C 1.0064(5) 0.4152(2) 0.3695(2) 0.0510(16) Uani 1 1 d . . .
H3A H 1.0749 0.4013 0.3570 0.061 Uiso 1 1 calc R . .
H3B H 0.9609 0.4258 0.3376 0.061 Uiso 1 1 calc R . .
C4 C 0.9515(6) 0.3699(2) 0.3992(2) 0.0567(17) Uani 1 1 d . . .
C5 C 0.8890(8) 0.3262(3) 0.3146(3) 0.108(3) Uani 1 1 d D . .
H5A H 0.9335 0.3501 0.2929 0.130 Uiso 1 1 calc R . .
H5B H 0.8193 0.3445 0.3180 0.130 Uiso 1 1 calc R . .
C6 C 0.8710(8) 0.2721(4) 0.2855(4) 0.091(3) Uani 1 1 d . . .
C7 C 0.8234(7) 0.2745(4) 0.2348(3) 0.088(3) Uani 1 1 d . . .
C8 C 0.7862(8) 0.3243(3) 0.2086(4) 0.096(3) Uani 1 1 d . . .
H8A H 0.7929 0.3579 0.2276 0.115 Uiso 1 1 calc R . .
C9 C 0.7434(8) 0.3246(4) 0.1594(4) 0.110(3) Uani 1 1 d . . .
H9A H 0.7196 0.3585 0.1445 0.132 Uiso 1 1 calc R . .
C10 C 0.7315(7) 0.2779(4) 0.1283(4) 0.094(3) Uani 1 1 d . . .
C11 C 0.6856(8) 0.2800(5) 0.0761(4) 0.111(3) Uani 1 1 d U . .
H11A H 0.6639 0.3137 0.0601 0.133 Uiso 1 1 calc R . .
C13 C 0.7042(8) 0.1836(5) 0.0692(4) 0.108(3) Uani 1 1 d . . .
H13A H 0.6939 0.1516 0.0479 0.130 Uiso 1 1 calc R . .
C14 C 0.7516(7) 0.1795(4) 0.1212(4) 0.092(3) Uani 1 1 d . . .
C15 C 0.7867(7) 0.1291(4) 0.1438(4) 0.095(3) Uani 1 1 d . . .
H15A H 0.7791 0.0970 0.1224 0.113 Uiso 1 1 calc R . .
C16 C 0.8306(7) 0.1242(4) 0.1941(4) 0.095(3) Uani 1 1 d . . .
H16A H 0.8531 0.0896 0.2076 0.114 Uiso 1 1 calc R . .
C17 C 0.8427(7) 0.1736(4) 0.2275(3) 0.084(3) Uani 1 1 d . . .
C18 C 0.8876(7) 0.1717(4) 0.2798(4) 0.096(3) Uani 1 1 d . . .
H18A H 0.9076 0.1380 0.2963 0.115 Uiso 1 1 calc R . .
C19 C 0.9020(7) 0.2224(4) 0.3075(3) 0.094(3) Uani 1 1 d . . .
H19A H 0.9346 0.2220 0.3427 0.113 Uiso 1 1 calc R . .
C20 C 0.8120(6) 0.2242(3) 0.2055(3) 0.079(2) Uani 1 1 d . . .
C21 C 0.7662(7) 0.2268(4) 0.1525(4) 0.083(3) Uani 1 1 d . . .
N11 N 1.0000 0.3845(3) 0.7500 0.061(2) Uani 1 2 d SDU . .
C31 C 1.0122(16) 0.3492(10) 0.7016(7) 0.056(12) Uiso 0.60 1 d PD A 1
H31A H 1.0693 0.3222 0.7104 0.068 Uiso 0.60 1 calc PR A 1
H31B H 1.0370 0.3726 0.6725 0.068 Uiso 0.60 1 calc PR A 1
C32 C 0.9125(11) 0.3178(6) 0.6799(6) 0.083(5) Uiso 0.60 1 d PD A 1
H32A H 0.8664 0.3418 0.6567 0.100 Uiso 0.60 1 calc PR A 1
H32B H 0.8707 0.3045 0.7098 0.100 Uiso 0.60 1 calc PR A 1
C33 C 0.9535(12) 0.2690(6) 0.6473(7) 0.103(8) Uiso 0.60 1 d PD A 1
H33A H 1.0043 0.2819 0.6211 0.123 Uiso 0.60 1 calc PR A 1
H33B H 0.9906 0.2422 0.6715 0.123 Uiso 0.60 1 calc PR A 1
C34 C 0.8556(13) 0.2425(7) 0.6183(7) 0.122(6) Uiso 0.60 1 d PD A 1
H34A H 0.8789 0.2196 0.5889 0.183 Uiso 0.60 1 calc PR A 1
H34B H 0.8076 0.2711 0.6039 0.183 Uiso 0.60 1 calc PR A 1
H34C H 0.8180 0.2199 0.6436 0.183 Uiso 0.60 1 calc PR A 1
C31A C 1.006(3) 0.3516(16) 0.7001(12) 0.08(3) Uiso 0.40 1 d PD A 2
H31C H 1.0791 0.3371 0.6985 0.099 Uiso 0.40 1 calc PR A 2
H31D H 0.9929 0.3763 0.6691 0.099 Uiso 0.40 1 calc PR A 2
C32A C 0.9273(16) 0.3033(8) 0.6936(7) 0.062(6) Uiso 0.40 1 d PD A 2
H32C H 0.8537 0.3156 0.6997 0.075 Uiso 0.40 1 calc PR A 2
H32D H 0.9469 0.2743 0.7200 0.075 Uiso 0.40 1 calc PR A 2
C33A C 0.9335(19) 0.2810(8) 0.6361(7) 0.070(7) Uiso 0.40 1 d PD A 2
H33C H 1.0082 0.2794 0.6252 0.084 Uiso 0.40 1 calc PR A 2
H33D H 0.8906 0.3035 0.6100 0.084 Uiso 0.40 1 calc PR A 2
C34A C 0.886(2) 0.2230(8) 0.6412(12) 0.139(11) Uiso 0.40 1 d PD A 2
H34D H 0.9061 0.2005 0.6111 0.209 Uiso 0.40 1 calc PR A 2
H34E H 0.8076 0.2256 0.6410 0.209 Uiso 0.40 1 calc PR A 2
H34F H 0.9128 0.2064 0.6749 0.209 Uiso 0.40 1 calc PR A 2
C41 C 0.9107(10) 0.4240(6) 0.7506(6) 0.072(5) Uiso 0.57 1 d PD A 1
H41A H 0.9166 0.4438 0.7851 0.087 Uiso 0.57 1 calc PR A 1
H41B H 0.8433 0.4029 0.7499 0.087 Uiso 0.57 1 calc PR A 1
C42 C 0.9009(11) 0.4668(7) 0.7055(7) 0.099(6) Uiso 0.57 1 d PD A 1
H42A H 0.9360 0.4526 0.6738 0.119 Uiso 0.57 1 calc PR A 1
H42B H 0.9389 0.5005 0.7174 0.119 Uiso 0.57 1 calc PR A 1
C43 C 0.7796(11) 0.4816(6) 0.6887(5) 0.074(4) Uiso 0.57 1 d PD A 1
H43A H 0.7706 0.4970 0.6521 0.089 Uiso 0.57 1 calc PR A 1
H43B H 0.7303 0.4505 0.6928 0.089 Uiso 0.57 1 calc PR A 1
C44 C 0.7707(13) 0.5249(6) 0.7323(5) 0.098(5) Uiso 0.57 1 d PD A 1
H44A H 0.6990 0.5410 0.7297 0.147 Uiso 0.57 1 calc PR A 1
H44B H 0.8239 0.5536 0.7276 0.147 Uiso 0.57 1 calc PR A 1
H44C H 0.7834 0.5079 0.7675 0.147 Uiso 0.57 1 calc PR A 1
C41A C 0.8943(9) 0.4130(7) 0.7391(6) 0.048(5) Uiso 0.43 1 d PD A 2
H41C H 0.8801 0.4357 0.7707 0.058 Uiso 0.43 1 calc PR A 2
H41D H 0.8379 0.3847 0.7360 0.058 Uiso 0.43 1 calc PR A 2
C42A C 0.8822(12) 0.4497(7) 0.6893(6) 0.064(5) Uiso 0.43 1 d PD A 2
H42C H 0.8479 0.4292 0.6589 0.077 Uiso 0.43 1 calc PR A 2
H42D H 0.9531 0.4625 0.6789 0.077 Uiso 0.43 1 calc PR A 2
C43A C 0.8112(14) 0.4997(7) 0.7040(10) 0.107(8) Uiso 0.43 1 d PD A 2
H43C H 0.8111 0.5061 0.7431 0.128 Uiso 0.43 1 calc PR A 2
H43D H 0.8310 0.5337 0.6854 0.128 Uiso 0.43 1 calc PR A 2
C44A C 0.7055(14) 0.4752(11) 0.6810(11) 0.149(11) Uiso 0.43 1 d PD A 2
H44D H 0.6469 0.5005 0.6872 0.223 Uiso 0.43 1 calc PR A 2
H44E H 0.6924 0.4402 0.6986 0.223 Uiso 0.43 1 calc PR A 2
H44F H 0.7099 0.4693 0.6424 0.223 Uiso 0.43 1 calc PR A 2
N21 N 0.5000 0.5000 0.5000 0.091(3) Uani 1 2 d SDU . .
C51 C 0.5887(12) 0.4637(6) 0.5216(8) 0.116(6) Uiso 0.50 1 d PD B 1
H51A H 0.6046 0.4715 0.5600 0.139 Uiso 0.50 1 calc PR B 1
H51B H 0.6542 0.4706 0.5022 0.139 Uiso 0.50 1 calc PR B 1
C52 C 0.5532(16) 0.4034(7) 0.5141(10) 0.128(6) Uiso 0.50 1 d PD B 1
H52A H 0.4825 0.3989 0.5294 0.153 Uiso 0.50 1 calc PR B 1
H52B H 0.5441 0.3957 0.4753 0.153 Uiso 0.50 1 calc PR B 1
C53 C 0.6282(16) 0.3615(7) 0.5391(9) 0.128 Uiso 0.50 1 d PD B 1
H53A H 0.6290 0.3648 0.5786 0.153 Uiso 0.50 1 calc PR B 1
H53B H 0.7014 0.3686 0.5279 0.153 Uiso 0.50 1 calc PR B 1
C54 C 0.594(2) 0.3032(8) 0.5227(11) 0.166(8) Uiso 0.50 1 d PD B 1
H54A H 0.6356 0.2767 0.5447 0.249 Uiso 0.50 1 calc PR B 1
H54B H 0.6082 0.2974 0.4849 0.249 Uiso 0.50 1 calc PR B 1
H54C H 0.5182 0.2983 0.5279 0.249 Uiso 0.50 1 calc PR B 1
C51A C 0.4568(12) 0.4445(4) 0.5091(7) 0.095(5) Uiso 0.50 1 d PD B 2
H51C H 0.4370 0.4273 0.4742 0.114 Uiso 0.50 1 calc PR B 2
H51D H 0.3914 0.4475 0.5294 0.114 Uiso 0.50 1 calc PR B 2
C52A C 0.5403(15) 0.4076(6) 0.5409(9) 0.128(6) Uiso 0.50 1 d PD B 2
H52C H 0.6137 0.4149 0.5300 0.153 Uiso 0.50 1 calc PR B 2
H52D H 0.5377 0.4134 0.5800 0.153 Uiso 0.50 1 calc PR B 2
C53A C 0.5039(16) 0.3496(6) 0.5250(9) 0.128 Uiso 0.50 1 d PD B 2
H53C H 0.4322 0.3422 0.5380 0.153 Uiso 0.50 1 calc PR B 2
H53D H 0.5005 0.3456 0.4856 0.153 Uiso 0.50 1 calc PR B 2
C54A C 0.586(2) 0.3097(9) 0.5506(11) 0.166(8) Uiso 0.50 1 d PD B 2
H54D H 0.5659 0.2722 0.5405 0.249 Uiso 0.50 1 calc PR B 2
H54E H 0.5869 0.3133 0.5897 0.249 Uiso 0.50 1 calc PR B 2
H54F H 0.6566 0.3180 0.5381 0.249 Uiso 0.50 1 calc PR B 2
C61 C 0.4143(12) 0.4969(9) 0.5389(6) 0.116(7) Uiso 0.50 1 d PD B 1
H61A H 0.3807 0.4604 0.5352 0.139 Uiso 0.50 1 calc PR B 1
H61B H 0.3590 0.5242 0.5279 0.139 Uiso 0.50 1 calc PR B 1
C62 C 0.444(3) 0.5061(9) 0.5992(8) 0.158(6) Uiso 0.50 1 d PD B 1
H62A H 0.3898 0.4881 0.6205 0.189 Uiso 0.50 1 calc PR B 1
H62B H 0.5137 0.4886 0.6083 0.189 Uiso 0.50 1 calc PR B 1
C63 C 0.451(2) 0.5664(9) 0.6143(9) 0.158 Uiso 0.50 1 d PD B 1
H63A H 0.3925 0.5857 0.5936 0.189 Uiso 0.50 1 calc PR B 1
H63B H 0.5189 0.5808 0.6021 0.189 Uiso 0.50 1 calc PR B 1
C64 C 0.443(2) 0.5822(11) 0.6740(9) 0.164(7) Uiso 0.50 1 d PD B 1
H64A H 0.4463 0.6221 0.6776 0.246 Uiso 0.50 1 calc PR B 1
H64B H 0.5033 0.5658 0.6950 0.246 Uiso 0.50 1 calc PR B 1
H64C H 0.3759 0.5687 0.6871 0.246 Uiso 0.50 1 calc PR B 1
C61A C 0.5498(14) 0.5238(9) 0.5501(5) 0.127(7) Uiso 0.50 1 d PD B 2
H61C H 0.5770 0.5609 0.5427 0.152 Uiso 0.50 1 calc PR B 2
H61D H 0.6112 0.5009 0.5628 0.152 Uiso 0.50 1 calc PR B 2
C62A C 0.4688(19) 0.5272(11) 0.5941(7) 0.158(6) Uiso 0.50 1 d PD B 2
H62C H 0.4015 0.5437 0.5792 0.189 Uiso 0.50 1 calc PR B 2
H62D H 0.4527 0.4899 0.6068 0.189 Uiso 0.50 1 calc PR B 2
C63A C 0.5140(19) 0.5619(10) 0.6412(8) 0.158 Uiso 0.50 1 d PD B 2
H63C H 0.5068 0.6017 0.6344 0.189 Uiso 0.50 1 calc PR B 2
H63D H 0.5891 0.5528 0.6517 0.189 Uiso 0.50 1 calc PR B 2
C64A C 0.436(2) 0.5411(11) 0.6818(8) 0.164(7) Uiso 0.50 1 d PD B 2
H64D H 0.4486 0.5602 0.7159 0.246 Uiso 0.50 1 calc PR B 2
H64E H 0.4460 0.5017 0.6873 0.246 Uiso 0.50 1 calc PR B 2
H64F H 0.3621 0.5479 0.6681 0.246 Uiso 0.50 1 calc PR 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
V1 O4 1.594(4) . ?
V1 O8 1.810(4) . ?
V1 O7 1.825(4) . ?
V1 O1 2.002(4) 5_766 ?
V1 O2 2.011(4) 5_766 ?
V1 O9 2.2280(10) . ?
V1 V2 3.0195(16) . ?
V1 V3 3.0207(15) . ?
V2 O6 1.585(4) . ?
V2 O10 1.816(4) . ?
V2 O8 1.823(4) . ?
V2 O2 2.009(4) . ?
V2 O3 2.026(4) . ?
V2 O9 2.2374(10) . ?
V2 V3 3.0126(16) 5_766 ?
V3 O5 1.589(4) . ?
V3 O10 1.812(4) 5_766 ?
V3 O7 1.815(4) . ?
V3 O1 2.004(4) . ?
V3 O3 2.021(4) . ?
V3 O9 2.2302(10) . ?
V3 V2 3.0126(16) 5_766 ?
O1 C3 1.428(6) . ?
O1 V1 2.002(4) 5_766 ?
O2 C1 1.436(6) . ?
O2 V1 2.011(4) 5_766 ?
O3 C2 1.432(7) . ?
O9 V1 2.2280(10) 5_766 ?
O9 V3 2.2302(10) 5_766 ?
O9 V2 2.2374(10) 5_766 ?
O10 V3 1.812(4) 5_766 ?
N1 C5 1.421(7) . ?
N1 C4 1.472(7) . ?
C12 C13 1.337(14) . ?
C12 C11 1.349(13) . ?
C1 C4 1.519(8) . ?
C2 C4 1.522(9) . ?
C3 C4 1.519(8) . ?
C5 C6 1.521(10) . ?
C6 C7 1.374(11) . ?
C6 C19 1.380(12) . ?
C7 C20 1.436(10) . ?
C7 C8 1.449(12) . ?
C8 C9 1.315(11) . ?
C9 C10 1.387(12) . ?
C10 C11 1.399(12) . ?
C10 C21 1.446(12) . ?
C13 C14 1.405(12) . ?
C14 C21 1.403(10) . ?
C14 C15 1.417(13) . ?
C15 C16 1.352(12) . ?
C16 C17 1.473(10) . ?
C17 C18 1.397(11) . ?
C17 C20 1.400(12) . ?
C18 C19 1.427(11) . ?
C20 C21 1.417(11) . ?
N11 C41 1.479(9) 2_756 ?
N11 C41 1.479(8) . ?
N11 C31A 1.491(8) 2_756 ?
N11 C31A 1.491(8) . ?
N11 C31 1.501(7) . ?
N11 C31 1.501(7) 2_756 ?
N11 C41A 1.510(8) 2_756 ?
N11 C41A 1.510(8) . ?
C31 C32 1.541(8) . ?
C32 C33 1.548(8) . ?
C33 C34 1.536(8) . ?
C31A C32A 1.539(9) . ?
C32A C33A 1.545(8) . ?
C33A C34A 1.547(9) . ?
C41 C42 1.539(9) . ?
C42 C43 1.598(9) . ?
C43 C44 1.529(9) . ?
C41A C42A 1.534(8) . ?
C42A C43A 1.567(9) . ?
C43A C44A 1.538(9) . ?
N21 C51A 1.482(8) . ?
N21 C51A 1.482(8) 5_666 ?
N21 C61A 1.489(8) 5_666 ?
N21 C61A 1.489(8) . ?
N21 C61 1.490(9) . ?
N21 C61 1.490(9) 5_666 ?
N21 C51 1.500(9) . ?
N21 C51 1.500(9) 5_666 ?
C51 C52 1.550(10) . ?
C52 C53 1.504(10) . ?
C53 C54 1.537(10) . ?
C51A C52A 1.568(8) . ?
C52A C53A 1.537(9) . ?
C53A C54A 1.531(9) . ?
C61 C62 1.549(10) . ?
C62 C63 1.523(10) . ?
C63 C64 1.550(10) . ?
C61A C62A 1.538(9) . ?
C62A C63A 1.537(9) . ?
C63A C64A 1.538(9) . ?

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
O4 V1 O8 103.4(2) . . ?
O4 V1 O7 103.6(2) . . ?
O8 V1 O7 94.1(2) . . ?
O4 V1 O1 97.1(2) . 5_766 ?
O8 V1 O1 88.23(18) . 5_766 ?
O7 V1 O1 157.98(18) . 5_766 ?
O4 V1 O2 97.1(2) . 5_766 ?
O8 V1 O2 158.31(18) . 5_766 ?
O7 V1 O2 87.73(19) . 5_766 ?
O1 V1 O2 82.34(16) 5_766 5_766 ?
O4 V1 O9 172.68(18) . . ?
O8 V1 O9 81.50(14) . . ?
O7 V1 O9 81.20(13) . . ?
O1 V1 O9 77.49(11) 5_766 . ?
O2 V1 O9 77.41(12) 5_766 . ?
O4 V1 V2 137.1(2) . . ?
O8 V1 V2 33.92(13) . . ?
O7 V1 V2 88.34(14) . . ?
O1 V1 V2 81.38(11) 5_766 . ?
O2 V1 V2 124.77(12) 5_766 . ?
O9 V1 V2 47.58(3) . . ?
O4 V1 V3 137.27(19) . . ?
O8 V1 V3 88.10(13) . . ?
O7 V1 V3 33.82(13) . . ?
O1 V1 V3 124.65(11) 5_766 . ?
O2 V1 V3 81.40(11) 5_766 . ?
O9 V1 V3 47.38(3) . . ?
V2 V1 V3 66.21(4) . . ?
O6 V2 O10 103.8(2) . . ?
O6 V2 O8 104.1(3) . . ?
O10 V2 O8 93.93(19) . . ?
O6 V2 O2 97.1(2) . . ?
O10 V2 O2 88.50(18) . . ?
O8 V2 O2 157.44(18) . . ?
O6 V2 O3 96.9(2) . . ?
O10 V2 O3 158.18(18) . . ?
O8 V2 O3 87.54(18) . . ?
O2 V2 O3 82.15(16) . . ?
O6 V2 O9 172.40(18) . . ?
O10 V2 O9 81.33(13) . . ?
O8 V2 O9 80.96(13) . . ?
O2 V2 O9 77.24(12) . . ?
O3 V2 O9 77.41(11) . . ?
O6 V2 V3 137.4(2) . 5_766 ?
O10 V2 V3 33.83(13) . 5_766 ?
O8 V2 V3 87.94(13) . 5_766 ?
O2 V2 V3 81.65(12) . 5_766 ?
O3 V2 V3 124.72(12) . 5_766 ?
O9 V2 V3 47.50(3) . 5_766 ?
O6 V2 V1 137.5(2) . . ?
O10 V2 V1 87.82(13) . . ?
O8 V2 V1 33.64(13) . . ?
O2 V2 V1 124.34(12) . . ?
O3 V2 V1 81.39(12) . . ?
O9 V2 V1 47.32(3) . . ?
V3 V2 V1 65.85(3) 5_766 . ?
O5 V3 O10 103.5(2) . 5_766 ?
O5 V3 O7 104.3(2) . . ?
O10 V3 O7 93.9(2) 5_766 . ?
O5 V3 O1 96.4(2) . . ?
O10 V3 O1 88.04(18) 5_766 . ?
O7 V3 O1 158.13(17) . . ?
O5 V3 O3 96.5(2) . . ?
O10 V3 O3 158.67(18) 5_766 . ?
O7 V3 O3 88.03(19) . . ?
O1 V3 O3 82.55(16) . . ?
O5 V3 O9 171.91(17) . . ?
O10 V3 O9 81.62(13) 5_766 . ?
O7 V3 O9 81.34(13) . . ?
O1 V3 O9 77.39(11) . . ?
O3 V3 O9 77.67(12) . . ?
O5 V3 V2 137.2(2) . 5_766 ?
O10 V3 V2 33.92(13) 5_766 5_766 ?
O7 V3 V2 87.96(14) . 5_766 ?
O1 V3 V2 81.53(11) . 5_766 ?
O3 V3 V2 125.17(12) . 5_766 ?
O9 V3 V2 47.70(3) . 5_766 ?
O5 V3 V1 138.02(19) . . ?
O10 V3 V1 88.32(13) 5_766 . ?
O7 V3 V1 34.03(13) . . ?
O1 V3 V1 124.49(11) . . ?
O3 V3 V1 81.42(11) . . ?
O9 V3 V1 47.31(3) . . ?
V2 V3 V1 66.08(4) 5_766 . ?
C3 O1 V1 118.8(3) . 5_766 ?
C3 O1 V3 118.3(3) . . ?
V1 O1 V3 109.85(17) 5_766 . ?
C1 O2 V2 118.5(4) . . ?
C1 O2 V1 119.1(4) . 5_766 ?
V2 O2 V1 109.83(17) . 5_766 ?
C2 O3 V3 119.3(4) . . ?
C2 O3 V2 118.2(4) . . ?
V3 O3 V2 109.22(17) . . ?
V3 O7 V1 112.2(2) . . ?
V1 O8 V2 112.4(2) . . ?
V1 O9 V1 180.00(5) . 5_766 ?
V1 O9 V3 94.69(4) . 5_766 ?
V1 O9 V3 85.31(4) 5_766 5_766 ?
V1 O9 V3 85.31(4) . . ?
V1 O9 V3 94.69(4) 5_766 . ?
V3 O9 V3 180.0 5_766 . ?
V1 O9 V2 94.90(4) . 5_766 ?
V1 O9 V2 85.10(4) 5_766 5_766 ?
V3 O9 V2 95.20(4) 5_766 5_766 ?
V3 O9 V2 84.80(4) . 5_766 ?
V1 O9 V2 85.10(4) . . ?
V1 O9 V2 94.90(4) 5_766 . ?
V3 O9 V2 84.80(4) 5_766 . ?
V3 O9 V2 95.20(4) . . ?
V2 O9 V2 180.0 5_766 . ?
V3 O10 V2 112.2(2) 5_766 . ?
C5 N1 C4 116.4(6) . . ?
C13 C12 C11 124.4(12) . . ?
O2 C1 C4 111.6(5) . . ?
O3 C2 C4 111.5(5) . . ?
O1 C3 C4 112.5(5) . . ?
N1 C4 C1 103.0(5) . . ?
N1 C4 C3 111.6(5) . . ?
C1 C4 C3 110.6(5) . . ?
N1 C4 C2 110.3(6) . . ?
C1 C4 C2 110.0(5) . . ?
C3 C4 C2 111.0(5) . . ?
N1 C5 C6 113.0(7) . . ?
C7 C6 C19 120.3(8) . . ?
C7 C6 C5 116.7(8) . . ?
C19 C6 C5 122.9(9) . . ?
C6 C7 C20 117.5(9) . . ?
C6 C7 C8 124.6(8) . . ?
C20 C7 C8 117.9(8) . . ?
C9 C8 C7 122.2(8) . . ?
C8 C9 C10 123.1(11) . . ?
C9 C10 C11 121.3(11) . . ?
C9 C10 C21 117.2(9) . . ?
C11 C10 C21 121.5(9) . . ?
C12 C11 C10 117.3(11) . . ?
C12 C13 C14 120.3(10) . . ?
C21 C14 C13 119.7(11) . . ?
C21 C14 C15 117.8(9) . . ?
C13 C14 C15 122.6(9) . . ?
C16 C15 C14 123.3(8) . . ?
C15 C16 C17 118.8(9) . . ?
C18 C17 C20 119.1(8) . . ?
C18 C17 C16 121.9(10) . . ?
C20 C17 C16 118.9(8) . . ?
C17 C18 C19 117.4(9) . . ?
C6 C19 C18 123.1(9) . . ?
C17 C20 C21 119.8(7) . . ?
C17 C20 C7 122.6(9) . . ?
C21 C20 C7 117.7(9) . . ?
C14 C21 C20 121.4(10) . . ?
C14 C21 C10 116.8(9) . . ?
C20 C21 C10 121.9(8) . . ?
C41 N11 C41 98.5(13) 2_756 . ?
C41 N11 C31A 116(2) 2_756 2_756 ?
C41 N11 C31A 106.0(9) . 2_756 ?
C41 N11 C31A 106.0(9) 2_756 . ?
C41 N11 C31A 116(2) . . ?
C31A N11 C31A 115(4) 2_756 . ?
C41 N11 C31 105.0(7) 2_756 . ?
C41 N11 C31 119.6(13) . . ?
C31A N11 C31 112.0(10) 2_756 . ?
C31A N11 C31 4(3) . . ?
C41 N11 C31 119.6(13) 2_756 2_756 ?
C41 N11 C31 105.0(7) . 2_756 ?
C31A N11 C31 4(3) 2_756 2_756 ?
C31A N11 C31 112.0(10) . 2_756 ?
C31 N11 C31 110(2) . 2_756 ?
C41 N11 C41A 16.8(11) 2_756 2_756 ?
C41 N11 C41A 110.8(10) . 2_756 ?
C31A N11 C41A 100(2) 2_756 2_756 ?
C31A N11 C41A 108.7(11) . 2_756 ?
C31 N11 C41A 106.6(8) . 2_756 ?
C31 N11 C41A 104.2(13) 2_756 2_756 ?
C41 N11 C41A 110.8(9) 2_756 . ?
C41 N11 C41A 16.8(11) . . ?
C31A N11 C41A 108.7(11) 2_756 . ?
C31A N11 C41A 100(2) . . ?
C31 N11 C41A 104.2(13) . . ?
C31 N11 C41A 106.6(8) 2_756 . ?
C41A N11 C41A 125.0(15) 2_756 . ?
N11 C31 C32 117.1(10) . . ?
C31 C32 C33 106.5(9) . . ?
C34 C33 C32 107.1(11) . . ?
N11 C31A C32A 116.4(13) . . ?
C31A C32A C33A 107.8(11) . . ?
C32A C33A C34A 101.9(13) . . ?
N11 C41 C42 117.9(10) . . ?
C41 C42 C43 112.6(11) . . ?
C44 C43 C42 94.3(12) . . ?
N11 C41A C42A 117.7(9) . . ?
C41A C42A C43A 107.4(12) . . ?
C44A C43A C42A 95.6(10) . . ?
C51A N21 C51A 180.0(14) . 5_666 ?
C51A N21 C61A 68.4(10) . 5_666 ?
C51A N21 C61A 111.6(10) 5_666 5_666 ?
C51A N21 C61A 111.6(10) . . ?
C51A N21 C61A 68.4(10) 5_666 . ?
C61A N21 C61A 180.000(5) 5_666 . ?
C51A N21 C61 64.6(10) . . ?
C51A N21 C61 115.4(10) 5_666 . ?
C61A N21 C61 104.2(10) 5_666 . ?
C61A N21 C61 75.8(10) . . ?
C51A N21 C61 115.4(10) . 5_666 ?
C51A N21 C61 64.6(10) 5_666 5_666 ?
C61A N21 C61 75.8(10) 5_666 5_666 ?
C61A N21 C61 104.2(10) . 5_666 ?
C61 N21 C61 180.000(5) . 5_666 ?
C51A N21 C51 71.0(9) . . ?
C51A N21 C51 109.0(9) 5_666 . ?
C61A N21 C51 110.0(10) 5_666 . ?
C61A N21 C51 70.0(10) . . ?
C61 N21 C51 106.4(11) . . ?
C61 N21 C51 73.6(11) 5_666 . ?
C51A N21 C51 109.0(9) . 5_666 ?
C51A N21 C51 71.0(9) 5_666 5_666 ?
C61A N21 C51 70.0(10) 5_666 5_666 ?
C61A N21 C51 110.0(10) . 5_666 ?
C61 N21 C51 73.6(11) . 5_666 ?
C61 N21 C51 106.4(11) 5_666 5_666 ?
C51 N21 C51 180.0(14) . 5_666 ?
N21 C51 C52 108.5(11) . . ?
C53 C52 C51 115.4(14) . . ?
C52 C53 C54 111.3(17) . . ?
N21 C51A C52A 111.4(10) . . ?
C53A C52A C51A 102.7(11) . . ?
C54A C53A C52A 107.3(14) . . ?
N21 C61 C62 119.0(17) . . ?
C63 C62 C61 112.9(18) . . ?
C62 C63 C64 118(2) . . ?
N21 C61A C62A 111.1(11) . . ?
C63A C62A C61A 110.4(14) . . ?
C62A C63A C64A 95.8(13) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.075
_exptl_crystal_preparation       Luminescent
