# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010


data_global

_journal_coden_Cambridge         222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'Liu, Guohua'

_publ_contact_author_name        'Liu, Guohua'
_publ_contact_author_email       ghliu@shnu.edu.cn

_publ_section_title              
;
Synthesis and Structure
of An Aminoethyl-Functionalized Cyclopentadienyl
Vanadium(I) Dinitrogen Complex
;

# Attachment '- cp881.cif'

# CIF-file generated for cp881 P-1 T=100

#==============================================================================
data_cp881
_database_code_depnum_ccdc_archive 'CCDC 778191'
#TrackingRef '- cp881.cif'

#==============================================================================

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H66 N4 P2 V2'
_chemical_formula_sum            'C52 H66 N4 P2 V2'
_chemical_formula_weight         910.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   12.182(2)
_cell_length_b                   14.323(3)
_cell_length_c                   14.344(3)
_cell_angle_alpha                79.989(3)
_cell_angle_beta                 83.952(3)
_cell_angle_gamma                88.051(3)
_cell_volume                     2450.6(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(1)

_cell_measurement_reflns_used    2436
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      23.24
_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.035
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             964
_exptl_absorpt_coefficient_mu    0.485
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8203
_exptl_absorpt_correction_T_max  0.9832
_exptl_absorpt_process_details   'SADABS (Bruker, 1998)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(1)
_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 18.4
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            964
_diffrn_reflns_av_R_equivalents  0.1608
_diffrn_reflns_av_sigmaI/netI    0.2944
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         24.11
_reflns_number_total             7680
_reflns_number_gt                3226
_reflns_threshold_expression     >4sigma(I)

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

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0593P)^2^+0.0P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7680
_refine_ls_number_parameters     551
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0776
_refine_ls_wR_factor_ref         0.1761
_refine_ls_wR_factor_gt          0.1432
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_restrained_S_all      0.903
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags

V1 V Uani 0.08697(11) 0.14280(8) 0.27552(9) 1.000 0.0148(5) . .
V2 V Uani 0.35067(11) -0.10726(8) 0.32715(9) 1.000 0.0131(5) . .
P1 P Uani -0.00697(18) 0.03373(14) 0.20503(15) 1.000 0.0203(8) . .
P2 P Uani 0.46664(18) -0.00728(14) 0.21105(15) 1.000 0.0190(8) . .
N1 N Uani -0.1972(6) 0.4585(4) 0.2060(5) 1.000 0.035(3) . .
N2 N Uani 0.1869(5) 0.0513(4) 0.2927(4) 1.000 0.016(2) . .
N3 N Uani 0.2497(5) -0.0161(4) 0.3055(4) 1.000 0.010(2) . .
N4 N Uani 0.6416(6) -0.4292(5) 0.4409(5) 1.000 0.035(3) . .
C1 C Uani 0.0718(6) 0.2473(5) 0.3820(5) 1.000 0.016(2) . .
C2 C Uani 0.0688(6) 0.1539(5) 0.4314(5) 1.000 0.020(2) . .
C3 C Uani -0.0241(7) 0.1094(5) 0.4134(5) 1.000 0.023(3) . .
C4 C Uani -0.0832(6) 0.1780(5) 0.3519(5) 1.000 0.020(2) . .
C5 C Uani -0.0243(6) 0.2626(5) 0.3338(5) 1.000 0.015(2) . .
C6 C Uani -0.0553(6) 0.3547(5) 0.2760(6) 1.000 0.027(2) . .
C7 C Uani -0.1691(7) 0.3607(5) 0.2503(6) 1.000 0.032(3) . .
C8 C Uani -0.3152(8) 0.4706(7) 0.1996(8) 1.000 0.063(4) . .
C9 C Uani -0.1373(9) 0.4891(6) 0.1131(6) 1.000 0.057(4) . .
C10 C Uani 0.2526(7) 0.4023(5) 0.1162(5) 1.000 0.026(3) . .
C11 C Uani 0.3260(7) 0.4734(5) 0.1145(6) 1.000 0.027(3) . .
C12 C Uani 0.3985(7) 0.4696(5) 0.1810(5) 1.000 0.025(3) . .
C13 C Uani 0.3987(7) 0.3926(5) 0.2543(6) 1.000 0.026(2) . .
C14 C Uani 0.3255(6) 0.3209(5) 0.2584(5) 1.000 0.019(2) . .
C15 C Uani 0.2527(6) 0.3224(5) 0.1876(5) 1.000 0.019(2) . .
C16 C Uani 0.1743(6) 0.2471(5) 0.1933(5) 1.000 0.019(2) . .
C17 C Uani 0.1142(6) 0.2141(5) 0.1378(5) 1.000 0.018(2) . .
C18 C Uani 0.0985(6) 0.2332(5) 0.0356(5) 1.000 0.0170(19) . .
C19 C Uani 0.1771(7) 0.2162(5) -0.0331(5) 1.000 0.020(2) . .
C20 C Uani 0.1625(7) 0.2381(5) -0.1280(6) 1.000 0.027(2) . .
C21 C Uani 0.0634(7) 0.2772(5) -0.1575(6) 1.000 0.027(3) . .
C22 C Uani -0.0190(7) 0.2954(5) -0.0875(5) 1.000 0.027(2) . .
C23 C Uani -0.0033(7) 0.2726(5) 0.0069(5) 1.000 0.024(2) . .
C24 C Uani -0.1255(6) 0.0690(5) 0.1394(5) 1.000 0.024(3) . .
C25 C Uani -0.0602(7) -0.0678(5) 0.2891(5) 1.000 0.030(3) . .
C26 C Uani 0.0817(6) -0.0230(5) 0.1222(5) 1.000 0.026(3) . .
C27 C Uani 0.3553(7) -0.2096(5) 0.4668(5) 1.000 0.021(2) . .
C28 C Uani 0.3228(7) -0.1192(5) 0.4868(5) 1.000 0.025(2) . .
C29 C Uani 0.4111(7) -0.0595(5) 0.4542(5) 1.000 0.024(3) . .
C30 C Uani 0.4983(7) -0.1109(5) 0.4149(5) 1.000 0.020(2) . .
C31 C Uani 0.4653(7) -0.2051(5) 0.4235(5) 1.000 0.021(2) . .
C32 C Uani 0.5321(7) -0.2853(5) 0.3903(5) 1.000 0.026(3) . .
C33 C Uani 0.5823(7) -0.3511(5) 0.4700(5) 1.000 0.030(3) . .
C34 C Uani 0.6725(8) -0.4970(6) 0.5234(7) 1.000 0.062(4) . .
C35 C Uani 0.7398(8) -0.3990(7) 0.3784(7) 1.000 0.058(4) . .
C36 C Uani 0.1134(6) -0.2860(5) 0.3966(5) 1.000 0.015(2) . .
C37 C Uani 0.0398(7) -0.3585(5) 0.4259(5) 1.000 0.023(2) . .
C38 C Uani 0.0455(7) -0.4357(5) 0.3805(5) 1.000 0.025(3) . .
C39 C Uani 0.1249(6) -0.4410(5) 0.3063(5) 1.000 0.020(3) . .
C40 C Uani 0.1992(6) -0.3704(5) 0.2776(5) 1.000 0.018(2) . .
C41 C Uani 0.1952(6) -0.2899(5) 0.3222(5) 1.000 0.0115(19) . .
C42 C Uani 0.2778(6) -0.2159(5) 0.2925(5) 1.000 0.015(2) . .
C43 C Uani 0.3518(6) -0.1901(5) 0.2229(5) 1.000 0.013(2) . .
C44 C Uani 0.3899(6) -0.2210(4) 0.1327(5) 1.000 0.0128(19) . .
C45 C Uani 0.4933(7) -0.2656(5) 0.1202(5) 1.000 0.019(2) . .
C46 C Uani 0.5282(7) -0.3001(5) 0.0375(5) 1.000 0.024(2) . .
C47 C Uani 0.4596(7) -0.2920(5) -0.0350(5) 1.000 0.022(3) . .
C48 C Uani 0.3570(7) -0.2490(5) -0.0230(5) 1.000 0.026(2) . .
C49 C Uani 0.3232(6) -0.2133(5) 0.0602(5) 1.000 0.018(2) . .
C50 C Uani 0.5998(6) -0.0477(5) 0.1618(5) 1.000 0.024(3) . .
C51 C Uani 0.4012(6) 0.0415(5) 0.1064(5) 1.000 0.022(3) . .
C52 C Uani 0.5037(7) 0.1001(5) 0.2511(5) 1.000 0.030(3) . .
H1A H Uiso 0.12804 0.29184 0.38129 1.000 0.0193 . .
H2 H Uiso 0.12254 0.12507 0.47142 1.000 0.0234 . .
H3 H Uiso -0.04449 0.04557 0.43707 1.000 0.0298 . .
H4A H Uiso -0.15056 0.16824 0.32774 1.000 0.0253 . .
H6A H Uiso -0.04455 0.40601 0.31214 1.000 0.0352 . .
H6B H Uiso -0.00420 0.36589 0.21689 1.000 0.0352 . .
H7A H Uiso -0.22043 0.34077 0.30803 1.000 0.0408 . .
H7B H Uiso -0.17731 0.31676 0.20527 1.000 0.0408 . .
H8A H Uiso -0.33168 0.53650 0.17262 1.000 0.0945 . .
H8B H Uiso -0.35470 0.45448 0.26317 1.000 0.0945 . .
H8C H Uiso -0.33863 0.42855 0.15842 1.000 0.0945 . .
H9A H Uiso -0.16419 0.45520 0.06639 1.000 0.0842 . .
H9B H Uiso -0.05819 0.47530 0.11657 1.000 0.0842 . .
H9C H Uiso -0.14855 0.55747 0.09327 1.000 0.0842 . .
H10 H Uiso 0.20182 0.40736 0.06951 1.000 0.0319 . .
H11 H Uiso 0.32581 0.52692 0.06513 1.000 0.0323 . .
H12 H Uiso 0.44889 0.51958 0.17699 1.000 0.0311 . .
H13 H Uiso 0.44888 0.38953 0.30111 1.000 0.0314 . .
H14 H Uiso 0.32379 0.26921 0.31002 1.000 0.0217 . .
H19 H Uiso 0.24515 0.18803 -0.01526 1.000 0.0224 . .
H20 H Uiso 0.22097 0.22656 -0.17415 1.000 0.0345 . .
H21 H Uiso 0.05205 0.29102 -0.22304 1.000 0.0329 . .
H22 H Uiso -0.08697 0.32396 -0.10539 1.000 0.0340 . .
H23 H Uiso -0.06136 0.28319 0.05374 1.000 0.0286 . .
H24A H Uiso -0.10414 0.11890 0.08523 1.000 0.0349 . .
H24B H Uiso -0.18451 0.09298 0.18138 1.000 0.0349 . .
H24C H Uiso -0.15189 0.01413 0.11636 1.000 0.0349 . .
H25A H Uiso -0.09108 -0.11263 0.25478 1.000 0.0451 . .
H25B H Uiso -0.11825 -0.04679 0.33397 1.000 0.0451 . .
H25C H Uiso -0.00040 -0.09898 0.32410 1.000 0.0451 . .
H26A H Uiso 0.14365 -0.05435 0.15412 1.000 0.0395 . .
H26B H Uiso 0.10961 0.02468 0.06826 1.000 0.0395 . .
H26C H Uiso 0.03960 -0.07018 0.09955 1.000 0.0395 . .
H27 H Uiso 0.31095 -0.26454 0.47999 1.000 0.0266 . .
H28 H Uiso 0.25368 -0.10237 0.51684 1.000 0.0307 . .
H29 H Uiso 0.41241 0.00595 0.45782 1.000 0.0289 . .
H30 H Uiso 0.56777 -0.08636 0.38695 1.000 0.0220 . .
H32A H Uiso 0.59209 -0.25862 0.34189 1.000 0.0312 . .
H32B H Uiso 0.48417 -0.32236 0.35913 1.000 0.0312 . .
H33A H Uiso 0.63239 -0.31423 0.49911 1.000 0.0380 . .
H33B H Uiso 0.52227 -0.37510 0.51959 1.000 0.0380 . .
H34A H Uiso 0.71449 -0.46447 0.56255 1.000 0.0940 . .
H34B H Uiso 0.71801 -0.54821 0.50151 1.000 0.0940 . .
H34C H Uiso 0.60567 -0.52364 0.56147 1.000 0.0940 . .
H35A H Uiso 0.71876 -0.35863 0.32034 1.000 0.0874 . .
H35B H Uiso 0.78097 -0.45479 0.36157 1.000 0.0874 . .
H35C H Uiso 0.78656 -0.36320 0.41076 1.000 0.0874 . .
H36 H Uiso 0.10844 -0.23257 0.42778 1.000 0.0188 . .
H37 H Uiso -0.01500 -0.35499 0.47746 1.000 0.0292 . .
H38 H Uiso -0.00573 -0.48577 0.40106 1.000 0.0301 . .
H39 H Uiso 0.12751 -0.49430 0.27489 1.000 0.0247 . .
H40 H Uiso 0.25455 -0.37562 0.22684 1.000 0.0221 . .
H45 H Uiso 0.54030 -0.27212 0.16964 1.000 0.0238 . .
H46 H Uiso 0.59884 -0.32936 0.03046 1.000 0.0302 . .
H47 H Uiso 0.48282 -0.31557 -0.09201 1.000 0.0262 . .
H48 H Uiso 0.30896 -0.24356 -0.07171 1.000 0.0340 . .
H49 H Uiso 0.25290 -0.18333 0.06702 1.000 0.0209 . .
H50A H Uiso 0.58973 -0.10415 0.13368 1.000 0.0358 . .
H50B H Uiso 0.64868 -0.06342 0.21245 1.000 0.0358 . .
H50C H Uiso 0.63252 0.00260 0.11257 1.000 0.0358 . .
H51A H Uiso 0.44825 0.09014 0.06657 1.000 0.0315 . .
H51B H Uiso 0.32972 0.07011 0.12511 1.000 0.0315 . .
H51C H Uiso 0.38962 -0.00896 0.07047 1.000 0.0315 . .
H52A H Uiso 0.55156 0.13848 0.20060 1.000 0.0458 . .
H52B H Uiso 0.54273 0.08321 0.30807 1.000 0.0458 . .
H52C H Uiso 0.43651 0.13663 0.26597 1.000 0.0458 . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
V1 0.0184 0.0105 0.0150 -0.0025 0.0003 0.0014
V2 0.0156 0.0077 0.0171 -0.0035 -0.0040 0.0004
P1 0.0244 0.0151 0.0214 -0.0014 -0.0032 -0.0049
P2 0.0210 0.0145 0.0204 -0.0016 -0.0005 -0.0033
N1 0.0370 0.0228 0.0481 -0.0069 -0.0144 0.0124
N2 0.0251 0.0068 0.0157 0.0026 -0.0057 -0.0044
N3 0.0135 0.0066 0.0113 -0.0025 0.0024 -0.0057
N4 0.0455 0.0285 0.0261 0.0009 0.0031 0.0222
C1 0.0138 0.0265 0.0121 -0.0153 -0.0004 0.0003
C2 0.0217 0.0194 0.0156 -0.0022 0.0027 0.0068
C3 0.0468 0.0046 0.0214 0.0007 0.0010 -0.0066
C4 0.0163 0.0218 0.0257 -0.0091 0.0007 0.0093
C5 0.0244 0.0059 0.0095 -0.0032 0.0049 0.0014
C6 0.0217 0.0278 0.0387 -0.0110 0.0062 -0.0059
C7 0.0443 0.0165 0.0430 0.0025 -0.0283 0.0080
C8 0.0384 0.0498 0.1024 -0.0043 -0.0338 0.0130
C9 0.0955 0.0392 0.0367 -0.0038 -0.0279 0.0071
C10 0.0387 0.0200 0.0215 -0.0017 -0.0057 -0.0065
C11 0.0318 0.0186 0.0283 -0.0051 0.0075 0.0023
C12 0.0337 0.0098 0.0355 -0.0168 0.0119 0.0012
C13 0.0236 0.0243 0.0337 -0.0119 -0.0045 -0.0027
C14 0.0273 0.0176 0.0104 -0.0034 -0.0044 -0.0008
C15 0.0224 0.0082 0.0241 -0.0057 0.0071 0.0034
C16 0.0238 0.0150 0.0189 -0.0067 -0.0008 0.0108
C17 0.0129 0.0115 0.0282 -0.0064 -0.0022 0.0072
C18 0.0225 0.0111 0.0136 -0.0003 -0.0053 0.0008
C19 0.0248 0.0068 0.0226 0.0004 -0.0011 0.0054
C20 0.0372 0.0233 0.0274 -0.0052 -0.0090 -0.0036
C21 0.0451 0.0199 0.0190 0.0033 -0.0222 -0.0018
C22 0.0333 0.0299 0.0250 -0.0029 -0.0180 -0.0097
C23 0.0249 0.0256 0.0190 0.0045 -0.0087 0.0032
C24 0.0164 0.0254 0.0300 -0.0106 -0.0029 0.0030
C25 0.0369 0.0281 0.0228 -0.0005 0.0066 -0.0179
C26 0.0418 0.0256 0.0177 -0.0158 -0.0071 -0.0130
C27 0.0342 0.0185 0.0144 0.0000 -0.0126 0.0089
C28 0.0281 0.0370 0.0110 -0.0061 0.0044 -0.0012
C29 0.0287 0.0187 0.0239 -0.0034 0.0003 0.0005
C30 0.0206 0.0231 0.0114 -0.0026 -0.0032 0.0013
C31 0.0226 0.0148 0.0219 -0.0032 -0.0007 0.0052
C32 0.0255 0.0235 0.0250 0.0088 -0.0105 0.0128
C33 0.0450 0.0201 0.0297 -0.0002 -0.0117 0.0039
C34 0.0686 0.0483 0.0700 -0.0062 -0.0228 0.0437
C35 0.0385 0.0565 0.0742 -0.0046 0.0025 0.0204
C36 0.0287 0.0096 0.0084 -0.0002 -0.0019 -0.0037
C37 0.0305 0.0253 0.0156 -0.0034 0.0063 -0.0027
C38 0.0314 0.0194 0.0236 -0.0056 0.0085 -0.0138
C39 0.0398 0.0038 0.0193 -0.0035 -0.0040 -0.0065
C40 0.0193 0.0232 0.0141 -0.0047 -0.0055 -0.0018
C41 0.0056 0.0075 0.0132 0.0063 -0.0029 -0.0007
C42 0.0125 0.0150 0.0155 0.0018 -0.0041 -0.0048
C43 0.0163 0.0113 0.0139 0.0006 -0.0122 -0.0023
C45 0.0312 0.0097 0.0191 -0.0037 0.0004 -0.0088
C46 0.0335 0.0111 0.0319 -0.0086 0.0021 -0.0045
C47 0.0414 0.0107 0.0116 -0.0026 0.0073 -0.0029
C48 0.0375 0.0260 0.0225 -0.0066 -0.0017 -0.0069
C49 0.0248 0.0075 0.0198 -0.0051 0.0046 -0.0053
C50 0.0170 0.0298 0.0216 -0.0055 0.0157 -0.0044
C51 0.0220 0.0171 0.0226 0.0019 -0.0036 -0.0042
C52 0.0487 0.0133 0.0316 -0.0031 -0.0118 -0.0082

#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
Bond distances, angles etc. have been calculated using the
rounded fractional coordinates. All su's are estimated
from the variances of the (full) variance-covariance matrix.
The cell esds are taken into account in the estimation of
distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 P1 2.385(2) . . yes
V1 N2 1.761(6) . . yes
V1 C1 2.307(7) . . yes
V1 C2 2.256(7) . . yes
V1 C3 2.263(8) . . yes
V1 C4 2.323(7) . . yes
V1 C5 2.363(7) . . yes
V1 C16 1.996(7) . . yes
V1 C17 2.059(7) . . yes
V2 P2 2.373(3) . . yes
V2 N3 1.773(6) . . yes
V2 C27 2.272(7) . . yes
V2 C28 2.257(7) . . yes
V2 C29 2.254(8) . . yes
V2 C30 2.296(8) . . yes
V2 C31 2.329(8) . . yes
V2 C42 1.978(7) . . yes
V2 C43 2.063(7) . . yes
P1 C24 1.816(8) . . yes
P1 C25 1.811(8) . . yes
P1 C26 1.801(7) . . yes
P2 C50 1.817(8) . . yes
P2 C51 1.796(7) . . yes
P2 C52 1.819(8) . . yes
N1 C7 1.479(10) . . yes
N1 C8 1.453(12) . . yes
N1 C9 1.454(11) . . yes
N2 N3 1.212(8) . . yes
N4 C33 1.411(10) . . yes
N4 C34 1.468(12) . . yes
N4 C35 1.448(12) . . yes
C1 C2 1.401(10) . . no
C1 C5 1.413(10) . . no
C2 C3 1.386(11) . . no
C3 C4 1.431(10) . . no
C4 C5 1.40(1) . . no
C5 C6 1.491(11) . . no
C6 C7 1.468(11) . . no
C10 C11 1.373(11) . . no
C10 C15 1.397(10) . . no
C11 C12 1.360(12) . . no
C12 C13 1.385(11) . . no
C13 C14 1.372(11) . . no
C14 C15 1.414(10) . . no
C15 C16 1.451(10) . . no
C16 C17 1.292(10) . . no
C17 C18 1.475(10) . . no
C18 C19 1.348(11) . . no
C18 C23 1.416(11) . . no
C19 C20 1.372(11) . . no
C20 C21 1.389(12) . . no
C21 C22 1.395(11) . . no
C22 C23 1.369(10) . . no
C27 C28 1.409(10) . . no
C27 C31 1.415(12) . . no
C28 C29 1.387(11) . . no
C29 C30 1.398(11) . . no
C30 C31 1.402(10) . . no
C31 C32 1.501(11) . . no
C32 C33 1.518(11) . . no
C36 C37 1.375(11) . . no
C36 C41 1.389(10) . . no
C37 C38 1.374(10) . . no
C38 C39 1.371(10) . . no
C39 C40 1.36(1) . . no
C40 C41 1.41(1) . . no
C41 C42 1.464(10) . . no
C42 C43 1.285(10) . . no
C43 C44 1.464(10) . . no
C44 C45 1.402(11) . . no
C44 C49 1.373(10) . . no
C45 C46 1.384(10) . . no
C46 C47 1.389(11) . . no
C47 C48 1.382(12) . . no
C48 C49 1.396(10) . . no
C1 H1A 0.9500 . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
C4 H4A 0.9500 . . no
C6 H6A 0.9900 . . no
C6 H6B 0.9900 . . no
C7 H7A 0.9900 . . no
C7 H7B 0.9900 . . no
C8 H8A 0.9800 . . no
C8 H8B 0.9800 . . no
C8 H8C 0.9800 . . no
C9 H9A 0.9800 . . no
C9 H9B 0.9800 . . no
C9 H9C 0.9800 . . no
C10 H10 0.9500 . . no
C11 H11 0.9500 . . no
C12 H12 0.9500 . . no
C13 H13 0.9500 . . no
C14 H14 0.9500 . . no
C19 H19 0.9500 . . no
C20 H20 0.9500 . . no
C21 H21 0.9500 . . no
C22 H22 0.9500 . . no
C23 H23 0.9500 . . no
C24 H24A 0.9800 . . no
C24 H24B 0.9800 . . no
C24 H24C 0.9800 . . no
C25 H25A 0.9800 . . no
C25 H25B 0.9800 . . no
C25 H25C 0.9800 . . no
C26 H26A 0.9800 . . no
C26 H26B 0.9800 . . no
C26 H26C 0.9800 . . no
C27 H27 0.9500 . . no
C28 H28 0.9500 . . no
C29 H29 0.9500 . . no
C30 H30 0.9500 . . no
C32 H32A 0.9900 . . no
C32 H32B 0.9900 . . no
C33 H33A 0.9900 . . no
C33 H33B 0.9900 . . no
C34 H34A 0.9800 . . no
C34 H34B 0.9800 . . no
C34 H34C 0.9800 . . no
C35 H35A 0.9800 . . no
C35 H35B 0.9800 . . no
C35 H35C 0.9800 . . no
C36 H36 0.9500 . . no
C37 H37 0.9500 . . no
C38 H38 0.9500 . . no
C39 H39 0.9500 . . no
C40 H40 0.9500 . . no
C45 H45 0.9500 . . no
C46 H46 0.9500 . . no
C47 H47 0.9500 . . no
C48 H48 0.9500 . . no
C49 H49 0.9500 . . no
C50 H50A 0.9800 . . no
C50 H50B 0.9800 . . no
C50 H50C 0.9800 . . no
C51 H51A 0.9800 . . no
C51 H51B 0.9800 . . no
C51 H51C 0.9800 . . no
C52 H52A 0.9800 . . no
C52 H52B 0.9800 . . no
C52 H52C 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag

P1 V1 N2 84.6(2) . . . yes
P1 V1 C1 146.0(2) . . . yes
P1 V1 C2 125.6(2) . . . yes
P1 V1 C3 91.7(2) . . . yes
P1 V1 C4 87.21(19) . . . yes
P1 V1 C5 115.83(19) . . . yes
P1 V1 C16 120.1(2) . . . yes
P1 V1 C17 83.9(2) . . . yes
N2 V1 C1 116.8(3) . . . yes
N2 V1 C2 91.9(3) . . . yes
N2 V1 C3 100.8(3) . . . yes
N2 V1 C4 136.0(3) . . . yes
N2 V1 C5 150.1(3) . . . yes
N2 V1 C16 102.0(3) . . . yes
N2 V1 C17 108.4(3) . . . yes
C1 V1 C2 35.7(3) . . . yes
C1 V1 C3 59.9(3) . . . yes
C1 V1 C4 58.9(3) . . . yes
C1 V1 C5 35.2(3) . . . yes
C1 V1 C16 82.9(3) . . . yes
C1 V1 C17 110.9(3) . . . yes
C2 V1 C3 35.7(3) . . . yes
C2 V1 C4 59.2(3) . . . yes
C2 V1 C5 58.7(3) . . . yes
C2 V1 C16 113.8(3) . . . yes
C2 V1 C17 146.4(3) . . . yes
C3 V1 C4 36.3(3) . . . yes
C3 V1 C5 59.3(3) . . . yes
C3 V1 C16 142.2(3) . . . yes
C3 V1 C17 149.9(3) . . . yes
C4 V1 C5 34.8(3) . . . yes
C4 V1 C16 119.3(3) . . . yes
C4 V1 C17 113.6(3) . . . yes
C5 V1 C16 86.9(3) . . . yes
C5 V1 C17 96.0(3) . . . yes
C16 V1 C17 37.1(3) . . . yes
P2 V2 N3 85.0(2) . . . yes
P2 V2 C27 141.4(2) . . . yes
P2 V2 C28 131.4(2) . . . yes
P2 V2 C29 95.9(2) . . . yes
P2 V2 C30 83.1(2) . . . yes
P2 V2 C31 107.1(2) . . . yes
P2 V2 C42 120.2(2) . . . yes
P2 V2 C43 84.1(2) . . . yes
N3 V2 C27 124.3(3) . . . yes
N3 V2 C28 94.0(3) . . . yes
N3 V2 C29 96.6(3) . . . yes
N3 V2 C30 128.3(3) . . . yes
N3 V2 C31 153.4(3) . . . yes
N3 V2 C42 101.4(3) . . . yes
N3 V2 C43 108.1(3) . . . yes
C27 V2 C28 36.3(3) . . . yes
C27 V2 C29 59.6(3) . . . yes
C27 V2 C30 59.4(3) . . . yes
C27 V2 C31 35.8(3) . . . yes
C27 V2 C42 81.4(3) . . . yes
C27 V2 C43 106.1(3) . . . yes
C28 V2 C29 35.8(3) . . . yes
C28 V2 C30 59.9(3) . . . yes
C28 V2 C31 60.0(3) . . . yes
C28 V2 C42 107.6(3) . . . yes
C28 V2 C43 140.3(3) . . . yes
C29 V2 C30 35.8(3) . . . yes
C29 V2 C31 59.3(3) . . . yes
C29 V2 C42 140.6(3) . . . yes
C29 V2 C43 155.3(3) . . . yes
C30 V2 C31 35.3(3) . . . yes
C30 V2 C42 127.8(3) . . . yes
C30 V2 C43 120.4(3) . . . yes
C31 V2 C42 92.9(3) . . . yes
C31 V2 C43 96.9(3) . . . yes
C42 V2 C43 37.0(3) . . . yes
V1 P1 C24 122.2(3) . . . yes
V1 P1 C25 113.7(3) . . . yes
V1 P1 C26 113.4(3) . . . yes
C24 P1 C25 101.4(4) . . . yes
C24 P1 C26 102.2(3) . . . yes
C25 P1 C26 101.3(3) . . . yes
V2 P2 C50 122.1(3) . . . yes
V2 P2 C51 113.6(3) . . . yes
V2 P2 C52 113.0(3) . . . yes
C50 P2 C51 102.7(3) . . . yes
C50 P2 C52 101.7(4) . . . yes
C51 P2 C52 101.1(3) . . . yes
C7 N1 C8 111.3(7) . . . yes
C7 N1 C9 113.8(7) . . . yes
C8 N1 C9 109.9(8) . . . yes
V1 N2 N3 175.4(6) . . . yes
V2 N3 N2 174.5(5) . . . yes
C33 N4 C34 110.9(7) . . . yes
C33 N4 C35 111.3(7) . . . yes
C34 N4 C35 109.5(7) . . . yes
V1 C1 C2 70.2(4) . . . yes
V1 C1 C5 74.5(4) . . . yes
C2 C1 C5 107.2(6) . . . no
V1 C2 C1 74.1(4) . . . yes
V1 C2 C3 72.4(4) . . . yes
C1 C2 C3 109.9(6) . . . no
V1 C3 C2 71.9(4) . . . yes
V1 C3 C4 74.1(4) . . . yes
C2 C3 C4 106.8(6) . . . no
V1 C4 C3 69.6(4) . . . yes
V1 C4 C5 74.2(4) . . . yes
C3 C4 C5 108.0(6) . . . no
V1 C5 C1 70.3(4) . . . yes
V1 C5 C4 71.1(4) . . . yes
V1 C5 C6 125.2(5) . . . yes
C1 C5 C4 108.1(6) . . . no
C1 C5 C6 124.4(7) . . . no
C4 C5 C6 127.6(7) . . . no
C5 C6 C7 114.8(6) . . . no
N1 C7 C6 110.8(6) . . . yes
C11 C10 C15 119.4(7) . . . no
C10 C11 C12 122.3(7) . . . no
C11 C12 C13 119.8(7) . . . no
C12 C13 C14 119.2(8) . . . no
C13 C14 C15 121.4(7) . . . no
C10 C15 C14 117.8(7) . . . no
C10 C15 C16 121.0(7) . . . no
C14 C15 C16 121.0(6) . . . no
V1 C16 C15 147.4(5) . . . yes
V1 C16 C17 74.1(5) . . . yes
C15 C16 C17 138.4(7) . . . no
V1 C17 C16 68.8(4) . . . yes
V1 C17 C18 154.6(6) . . . yes
C16 C17 C18 136.6(7) . . . no
C17 C18 C19 123.3(7) . . . no
C17 C18 C23 119.1(6) . . . no
C19 C18 C23 117.6(7) . . . no
C18 C19 C20 122.4(8) . . . no
C19 C20 C21 120.8(8) . . . no
C20 C21 C22 117.6(8) . . . no
C21 C22 C23 120.8(8) . . . no
C18 C23 C22 120.7(7) . . . no
V2 C27 C28 71.3(4) . . . yes
V2 C27 C31 74.3(4) . . . yes
C28 C27 C31 108.6(7) . . . no
V2 C28 C27 72.5(4) . . . yes
V2 C28 C29 72.0(4) . . . yes
C27 C28 C29 107.0(7) . . . no
V2 C29 C28 72.2(4) . . . yes
V2 C29 C30 73.7(4) . . . yes
C28 C29 C30 109.3(7) . . . no
V2 C30 C29 70.5(5) . . . yes
V2 C30 C31 73.7(5) . . . yes
C29 C30 C31 108.2(7) . . . no
V2 C31 C27 69.9(4) . . . yes
V2 C31 C30 71.1(4) . . . yes
V2 C31 C32 122.6(5) . . . yes
C27 C31 C30 106.8(7) . . . no
C27 C31 C32 126.4(7) . . . no
C30 C31 C32 126.8(7) . . . no
C31 C32 C33 113.4(6) . . . no
N4 C33 C32 114.2(6) . . . yes
C37 C36 C41 121.0(7) . . . no
C36 C37 C38 120.0(7) . . . no
C37 C38 C39 120.2(7) . . . no
C38 C39 C40 120.4(7) . . . no
C39 C40 C41 120.9(7) . . . no
C36 C41 C40 117.5(7) . . . no
C36 C41 C42 122.2(7) . . . no
C40 C41 C42 120.3(6) . . . no
V2 C42 C41 146.2(5) . . . yes
V2 C42 C43 75.1(5) . . . yes
C41 C42 C43 138.6(7) . . . no
V2 C43 C42 67.9(4) . . . yes
V2 C43 C44 155.8(5) . . . yes
C42 C43 C44 136.3(7) . . . no
C43 C44 C45 120.7(6) . . . no
C43 C44 C49 121.4(7) . . . no
C45 C44 C49 117.7(6) . . . no
C44 C45 C46 121.6(7) . . . no
C45 C46 C47 120.0(8) . . . no
C46 C47 C48 118.9(7) . . . no
C47 C48 C49 120.6(7) . . . no
C44 C49 C48 121.2(7) . . . no
V1 C1 H1A 121.00 . . . no
C2 C1 H1A 126.00 . . . no
C5 C1 H1A 126.00 . . . no
V1 C2 H2 120.00 . . . no
C1 C2 H2 125.00 . . . no
C3 C2 H2 125.00 . . . no
V1 C3 H3 119.00 . . . no
C2 C3 H3 127.00 . . . no
C4 C3 H3 127.00 . . . no
V1 C4 H4A 122.00 . . . no
C3 C4 H4A 126.00 . . . no
C5 C4 H4A 126.00 . . . no
C5 C6 H6A 109.00 . . . no
C5 C6 H6B 109.00 . . . no
C7 C6 H6A 109.00 . . . no
C7 C6 H6B 109.00 . . . no
H6A C6 H6B 108.00 . . . no
N1 C7 H7A 109.00 . . . no
N1 C7 H7B 109.00 . . . no
C6 C7 H7A 109.00 . . . no
C6 C7 H7B 109.00 . . . no
H7A C7 H7B 108.00 . . . no
N1 C8 H8A 109.00 . . . no
N1 C8 H8B 109.00 . . . no
N1 C8 H8C 109.00 . . . no
H8A C8 H8B 109.00 . . . no
H8A C8 H8C 109.00 . . . no
H8B C8 H8C 109.00 . . . no
N1 C9 H9A 109.00 . . . no
N1 C9 H9B 109.00 . . . no
N1 C9 H9C 109.00 . . . no
H9A C9 H9B 109.00 . . . no
H9A C9 H9C 109.00 . . . no
H9B C9 H9C 109.00 . . . no
C11 C10 H10 120.00 . . . no
C15 C10 H10 120.00 . . . no
C10 C11 H11 119.00 . . . no
C12 C11 H11 119.00 . . . no
C11 C12 H12 120.00 . . . no
C13 C12 H12 120.00 . . . no
C12 C13 H13 120.00 . . . no
C14 C13 H13 120.00 . . . no
C13 C14 H14 119.00 . . . no
C15 C14 H14 119.00 . . . no
C18 C19 H19 119.00 . . . no
C20 C19 H19 119.00 . . . no
C19 C20 H20 120.00 . . . no
C21 C20 H20 120.00 . . . no
C20 C21 H21 121.00 . . . no
C22 C21 H21 121.00 . . . no
C21 C22 H22 120.00 . . . no
C23 C22 H22 120.00 . . . no
C18 C23 H23 120.00 . . . no
C22 C23 H23 120.00 . . . no
P1 C24 H24A 109.00 . . . no
P1 C24 H24B 109.00 . . . no
P1 C24 H24C 109.00 . . . no
H24A C24 H24B 109.00 . . . no
H24A C24 H24C 109.00 . . . no
H24B C24 H24C 109.00 . . . no
P1 C25 H25A 109.00 . . . no
P1 C25 H25B 109.00 . . . no
P1 C25 H25C 109.00 . . . no
H25A C25 H25B 109.00 . . . no
H25A C25 H25C 109.00 . . . no
H25B C25 H25C 109.00 . . . no
P1 C26 H26A 109.00 . . . no
P1 C26 H26B 109.00 . . . no
P1 C26 H26C 109.00 . . . no
H26A C26 H26B 109.00 . . . no
H26A C26 H26C 109.00 . . . no
H26B C26 H26C 109.00 . . . no
V2 C27 H27 120.00 . . . no
C28 C27 H27 126.00 . . . no
C31 C27 H27 126.00 . . . no
V2 C28 H28 121.00 . . . no
C27 C28 H28 127.00 . . . no
C29 C28 H28 127.00 . . . no
V2 C29 H29 120.00 . . . no
C28 C29 H29 125.00 . . . no
C30 C29 H29 125.00 . . . no
V2 C30 H30 122.00 . . . no
C29 C30 H30 126.00 . . . no
C31 C30 H30 126.00 . . . no
C31 C32 H32A 109.00 . . . no
C31 C32 H32B 109.00 . . . no
C33 C32 H32A 109.00 . . . no
C33 C32 H32B 109.00 . . . no
H32A C32 H32B 108.00 . . . no
N4 C33 H33A 109.00 . . . no
N4 C33 H33B 109.00 . . . no
C32 C33 H33A 109.00 . . . no
C32 C33 H33B 109.00 . . . no
H33A C33 H33B 108.00 . . . no
N4 C34 H34A 109.00 . . . no
N4 C34 H34B 109.00 . . . no
N4 C34 H34C 109.00 . . . no
H34A C34 H34B 109.00 . . . no
H34A C34 H34C 109.00 . . . no
H34B C34 H34C 109.00 . . . no
N4 C35 H35A 109.00 . . . no
N4 C35 H35B 109.00 . . . no
N4 C35 H35C 109.00 . . . no
H35A C35 H35B 109.00 . . . no
H35A C35 H35C 109.00 . . . no
H35B C35 H35C 109.00 . . . no
C37 C36 H36 119.00 . . . no
C41 C36 H36 119.00 . . . no
C36 C37 H37 120.00 . . . no
C38 C37 H37 120.00 . . . no
C37 C38 H38 120.00 . . . no
C39 C38 H38 120.00 . . . no
C38 C39 H39 120.00 . . . no
C40 C39 H39 120.00 . . . no
C39 C40 H40 120.00 . . . no
C41 C40 H40 120.00 . . . no
C44 C45 H45 119.00 . . . no
C46 C45 H45 119.00 . . . no
C45 C46 H46 120.00 . . . no
C47 C46 H46 120.00 . . . no
C46 C47 H47 121.00 . . . no
C48 C47 H47 121.00 . . . no
C47 C48 H48 120.00 . . . no
C49 C48 H48 120.00 . . . no
C44 C49 H49 119.00 . . . no
C48 C49 H49 119.00 . . . no
P2 C50 H50A 109.00 . . . no
P2 C50 H50B 109.00 . . . no
P2 C50 H50C 109.00 . . . no
H50A C50 H50B 109.00 . . . no
H50A C50 H50C 109.00 . . . no
H50B C50 H50C 109.00 . . . no
P2 C51 H51A 109.00 . . . no
P2 C51 H51B 109.00 . . . no
P2 C51 H51C 109.00 . . . no
H51A C51 H51B 109.00 . . . no
H51A C51 H51C 109.00 . . . no
H51B C51 H51C 109.00 . . . no
P2 C52 H52A 109.00 . . . no
P2 C52 H52B 109.00 . . . no
P2 C52 H52C 109.00 . . . no
H52A C52 H52B 109.00 . . . no
H52A C52 H52C 109.00 . . . no
H52B C52 H52C 109.00 . . . no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag

N2 V1 P1 C24 -169.4(3) . . . . no
N2 V1 P1 C25 68.6(4) . . . . no
N2 V1 P1 C26 -46.4(3) . . . . no
C1 V1 P1 C24 58.6(5) . . . . no
C1 V1 P1 C25 -63.5(5) . . . . no
C1 V1 P1 C26 -178.5(4) . . . . no
C2 V1 P1 C24 102.2(4) . . . . no
C2 V1 P1 C25 -19.9(4) . . . . no
C2 V1 P1 C26 -134.9(3) . . . . no
C3 V1 P1 C24 90.0(4) . . . . no
C3 V1 P1 C25 -32.1(4) . . . . no
C3 V1 P1 C26 -147.1(3) . . . . no
C4 V1 P1 C24 53.9(3) . . . . no
C4 V1 P1 C25 -68.1(3) . . . . no
C4 V1 P1 C26 176.9(3) . . . . no
C5 V1 P1 C24 33.5(4) . . . . no
C5 V1 P1 C25 -88.5(4) . . . . no
C5 V1 P1 C26 156.5(3) . . . . no
C16 V1 P1 C24 -68.6(4) . . . . no
C16 V1 P1 C25 169.3(4) . . . . no
C16 V1 P1 C26 54.3(4) . . . . no
C17 V1 P1 C24 -60.2(4) . . . . no
C17 V1 P1 C25 177.8(4) . . . . no
C17 V1 P1 C26 62.8(3) . . . . no
P1 V1 C1 C2 73.8(5) . . . . no
P1 V1 C1 C5 -41.4(6) . . . . no
N2 V1 C1 C2 -50.3(5) . . . . no
N2 V1 C1 C5 -165.5(4) . . . . no
C2 V1 C1 C5 -115.2(6) . . . . no
C3 V1 C1 C2 36.8(4) . . . . no
C3 V1 C1 C5 -78.4(5) . . . . no
C4 V1 C1 C2 79.2(5) . . . . no
C4 V1 C1 C5 -36.0(4) . . . . no
C5 V1 C1 C2 115.2(6) . . . . no
C16 V1 C1 C2 -150.2(5) . . . . no
C16 V1 C1 C5 94.6(4) . . . . no
C17 V1 C1 C2 -175.1(4) . . . . no
C17 V1 C1 C5 69.7(5) . . . . no
P1 V1 C2 C1 -138.7(4) . . . . no
P1 V1 C2 C3 -21.2(5) . . . . no
N2 V1 C2 C1 136.6(5) . . . . no
N2 V1 C2 C3 -105.9(5) . . . . no
C1 V1 C2 C3 117.5(6) . . . . no
C3 V1 C2 C1 -117.5(6) . . . . no
C4 V1 C2 C1 -78.5(5) . . . . no
C4 V1 C2 C3 39.0(4) . . . . no
C5 V1 C2 C1 -37.7(4) . . . . no
C5 V1 C2 C3 79.8(5) . . . . no
C16 V1 C2 C1 32.6(5) . . . . no
C16 V1 C2 C3 150.1(4) . . . . no
C17 V1 C2 C1 8.3(7) . . . . no
C17 V1 C2 C3 125.8(6) . . . . no
P1 V1 C3 C2 162.9(4) . . . . no
P1 V1 C3 C4 -82.9(4) . . . . no
N2 V1 C3 C2 78.1(5) . . . . no
N2 V1 C3 C4 -167.8(4) . . . . no
C1 V1 C3 C2 -36.8(4) . . . . no
C1 V1 C3 C4 77.4(4) . . . . no
C2 V1 C3 C4 114.2(6) . . . . no
C4 V1 C3 C2 -114.2(6) . . . . no
C5 V1 C3 C2 -77.8(5) . . . . no
C5 V1 C3 C4 36.3(4) . . . . no
C16 V1 C3 C2 -48.1(7) . . . . no
C16 V1 C3 C4 66.1(6) . . . . no
C17 V1 C3 C2 -116.4(6) . . . . no
C17 V1 C3 C4 -2.3(8) . . . . no
P1 V1 C4 C3 96.7(4) . . . . no
P1 V1 C4 C5 -146.6(4) . . . . no
N2 V1 C4 C3 17.4(6) . . . . no
N2 V1 C4 C5 134.1(5) . . . . no
C1 V1 C4 C3 -80.3(5) . . . . no
C1 V1 C4 C5 36.4(4) . . . . no
C2 V1 C4 C3 -38.4(4) . . . . no
C2 V1 C4 C5 78.3(4) . . . . no
C3 V1 C4 C5 116.7(6) . . . . no
C5 V1 C4 C3 -116.7(6) . . . . no
C16 V1 C4 C3 -140.1(4) . . . . no
C16 V1 C4 C5 -23.4(5) . . . . no
C17 V1 C4 C3 178.8(4) . . . . no
C17 V1 C4 C5 -64.6(5) . . . . no
P1 V1 C5 C1 155.8(4) . . . . no
P1 V1 C5 C4 37.6(4) . . . . no
P1 V1 C5 C6 -85.5(6) . . . . no
N2 V1 C5 C1 26.7(7) . . . . no
N2 V1 C5 C4 -91.5(6) . . . . no
N2 V1 C5 C6 145.4(6) . . . . no
C1 V1 C5 C4 -118.1(6) . . . . no
C1 V1 C5 C6 118.7(8) . . . . no
C2 V1 C5 C1 38.2(4) . . . . no
C2 V1 C5 C4 -79.9(5) . . . . no
C2 V1 C5 C6 156.9(7) . . . . no
C3 V1 C5 C1 80.2(5) . . . . no
C3 V1 C5 C4 -38.0(4) . . . . no
C3 V1 C5 C6 -161.1(7) . . . . no
C4 V1 C5 C1 118.1(6) . . . . no
C4 V1 C5 C6 -123.1(8) . . . . no
C16 V1 C5 C1 -82.1(4) . . . . no
C16 V1 C5 C4 159.7(5) . . . . no
C16 V1 C5 C6 36.6(6) . . . . no
C17 V1 C5 C1 -118.2(4) . . . . no
C17 V1 C5 C4 123.7(4) . . . . no
C17 V1 C5 C6 0.5(6) . . . . no
P1 V1 C16 C15 -169.7(9) . . . . no
P1 V1 C16 C17 14.1(5) . . . . no
N2 V1 C16 C15 -79.(1) . . . . no
N2 V1 C16 C17 104.7(5) . . . . no
C1 V1 C16 C15 37.1(10) . . . . no
C1 V1 C16 C17 -139.3(5) . . . . no
C2 V1 C16 C15 18.5(11) . . . . no
C2 V1 C16 C17 -157.8(4) . . . . no
C3 V1 C16 C15 46.9(13) . . . . no
C3 V1 C16 C17 -129.4(5) . . . . no
C4 V1 C16 C15 85.2(11) . . . . no
C4 V1 C16 C17 -91.1(5) . . . . no
C5 V1 C16 C15 72.1(10) . . . . no
C5 V1 C16 C17 -104.2(5) . . . . no
C17 V1 C16 C15 176.3(13) . . . . no
P1 V1 C17 C16 -167.8(5) . . . . no
P1 V1 C17 C18 9.9(12) . . . . no
N2 V1 C17 C16 -85.6(5) . . . . no
N2 V1 C17 C18 92.1(13) . . . . no
C1 V1 C17 C16 43.9(5) . . . . no
C1 V1 C17 C18 -138.4(12) . . . . no
C2 V1 C17 C16 38.7(7) . . . . no
C2 V1 C17 C18 -143.6(11) . . . . no
C3 V1 C17 C16 109.4(6) . . . . no
C3 V1 C17 C18 -72.9(14) . . . . no
C4 V1 C17 C16 108.0(5) . . . . no
C4 V1 C17 C18 -74.3(13) . . . . no
C5 V1 C17 C16 76.8(5) . . . . no
C5 V1 C17 C18 -105.5(13) . . . . no
C16 V1 C17 C18 177.7(15) . . . . no
N3 V2 P2 C50 -169.7(3) . . . . no
N3 V2 P2 C51 -45.8(3) . . . . no
N3 V2 P2 C52 68.6(4) . . . . no
C27 V2 P2 C50 47.6(4) . . . . no
C27 V2 P2 C51 171.4(4) . . . . no
C27 V2 P2 C52 -74.2(4) . . . . no
C28 V2 P2 C50 99.4(4) . . . . no
C28 V2 P2 C51 -136.8(4) . . . . no
C28 V2 P2 C52 -22.4(4) . . . . no
C29 V2 P2 C50 94.2(4) . . . . no
C29 V2 P2 C51 -142.0(3) . . . . no
C29 V2 P2 C52 -27.5(4) . . . . no
C30 V2 P2 C50 60.7(3) . . . . no
C30 V2 P2 C51 -175.4(3) . . . . no
C30 V2 P2 C52 -61.0(3) . . . . no
C31 V2 P2 C50 34.6(4) . . . . no
C31 V2 P2 C51 158.4(3) . . . . no
C31 V2 P2 C52 -87.1(4) . . . . no
C42 V2 P2 C50 -69.3(4) . . . . no
C42 V2 P2 C51 54.5(4) . . . . no
C42 V2 P2 C52 169.0(4) . . . . no
C43 V2 P2 C50 -60.9(4) . . . . no
C43 V2 P2 C51 62.9(3) . . . . no
C43 V2 P2 C52 177.4(4) . . . . no
P2 V2 C27 C28 94.9(5) . . . . no
P2 V2 C27 C31 -21.6(6) . . . . no
N3 V2 C27 C28 -38.2(6) . . . . no
N3 V2 C27 C31 -154.7(4) . . . . no
C28 V2 C27 C31 -116.5(7) . . . . no
C29 V2 C27 C28 37.9(5) . . . . no
C29 V2 C27 C31 -78.6(5) . . . . no
C30 V2 C27 C28 79.7(5) . . . . no
C30 V2 C27 C31 -36.8(4) . . . . no
C31 V2 C27 C28 116.5(7) . . . . no
C42 V2 C27 C28 -136.3(5) . . . . no
C42 V2 C27 C31 107.3(5) . . . . no
C43 V2 C27 C28 -164.1(5) . . . . no
C43 V2 C27 C31 79.4(5) . . . . no
P2 V2 C28 C27 -124.0(4) . . . . no
P2 V2 C28 C29 -8.8(6) . . . . no
N3 V2 C28 C27 149.2(5) . . . . no
N3 V2 C28 C29 -95.7(5) . . . . no
C27 V2 C28 C29 115.2(7) . . . . no
C29 V2 C28 C27 -115.2(7) . . . . no
C30 V2 C28 C27 -78.2(5) . . . . no
C30 V2 C28 C29 37.0(4) . . . . no
C31 V2 C28 C27 -37.2(5) . . . . no
C31 V2 C28 C29 78.0(5) . . . . no
C42 V2 C28 C27 45.8(6) . . . . no
C42 V2 C28 C29 161.0(5) . . . . no
C43 V2 C28 C27 24.3(7) . . . . no
C43 V2 C28 C29 139.5(5) . . . . no
P2 V2 C29 C28 173.4(4) . . . . no
P2 V2 C29 C30 -69.5(4) . . . . no
N3 V2 C29 C28 87.8(5) . . . . no
N3 V2 C29 C30 -155.1(4) . . . . no
C27 V2 C29 C28 -38.4(5) . . . . no
C27 V2 C29 C30 78.7(5) . . . . no
C28 V2 C29 C30 117.1(6) . . . . no
C30 V2 C29 C28 -117.1(6) . . . . no
C31 V2 C29 C28 -80.2(5) . . . . no
C31 V2 C29 C30 36.9(4) . . . . no
C42 V2 C29 C28 -29.3(7) . . . . no
C42 V2 C29 C30 87.8(6) . . . . no
C43 V2 C29 C28 -97.8(8) . . . . no
C43 V2 C29 C30 19.3(9) . . . . no
P2 V2 C30 C29 110.2(4) . . . . no
P2 V2 C30 C31 -133.1(4) . . . . no
N3 V2 C30 C29 32.2(6) . . . . no
N3 V2 C30 C31 148.8(4) . . . . no
C27 V2 C30 C29 -79.3(5) . . . . no
C27 V2 C30 C31 37.4(4) . . . . no
C28 V2 C30 C29 -37.1(4) . . . . no
C28 V2 C30 C31 79.6(5) . . . . no
C29 V2 C30 C31 116.7(6) . . . . no
C31 V2 C30 C29 -116.7(6) . . . . no
C42 V2 C30 C29 -126.6(5) . . . . no
C42 V2 C30 C31 -9.9(6) . . . . no
C43 V2 C30 C29 -170.8(4) . . . . no
C43 V2 C30 C31 -54.1(5) . . . . no
P2 V2 C31 C27 166.1(4) . . . . no
P2 V2 C31 C30 49.3(4) . . . . no
P2 V2 C31 C32 -72.8(6) . . . . no
N3 V2 C31 C27 51.9(8) . . . . no
N3 V2 C31 C30 -64.9(8) . . . . no
N3 V2 C31 C32 173.0(6) . . . . no
C27 V2 C31 C30 -116.8(6) . . . . no
C27 V2 C31 C32 121.0(8) . . . . no
C28 V2 C31 C27 37.7(4) . . . . no
C28 V2 C31 C30 -79.2(5) . . . . no
C28 V2 C31 C32 158.7(7) . . . . no
C29 V2 C31 C27 79.4(5) . . . . no
C29 V2 C31 C30 -37.4(4) . . . . no
C29 V2 C31 C32 -159.5(7) . . . . no
C30 V2 C31 C27 116.8(6) . . . . no
C30 V2 C31 C32 -122.1(8) . . . . no
C42 V2 C31 C27 -71.0(5) . . . . no
C42 V2 C31 C30 172.2(5) . . . . no
C42 V2 C31 C32 50.1(6) . . . . no
C43 V2 C31 C27 -107.9(4) . . . . no
C43 V2 C31 C30 135.3(5) . . . . no
C43 V2 C31 C32 13.1(7) . . . . no
P2 V2 C42 C41 -169.5(9) . . . . no
P2 V2 C42 C43 14.0(5) . . . . no
N3 V2 C42 C41 -78.6(10) . . . . no
N3 V2 C42 C43 104.9(5) . . . . no
C27 V2 C42 C41 44.8(10) . . . . no
C27 V2 C42 C43 -131.7(5) . . . . no
C28 V2 C42 C41 19.4(11) . . . . no
C28 V2 C42 C43 -157.1(5) . . . . no
C29 V2 C42 C41 36.9(12) . . . . no
C29 V2 C42 C43 -139.6(5) . . . . no
C30 V2 C42 C41 84.5(10) . . . . no
C30 V2 C42 C43 -92.0(5) . . . . no
C31 V2 C42 C41 78.8(10) . . . . no
C31 V2 C42 C43 -97.7(5) . . . . no
C43 V2 C42 C41 176.5(13) . . . . no
P2 V2 C43 C42 -167.9(5) . . . . no
P2 V2 C43 C44 12.4(13) . . . . no
N3 V2 C43 C42 -85.1(5) . . . . no
N3 V2 C43 C44 95.2(13) . . . . no
C27 V2 C43 C42 50.2(5) . . . . no
C27 V2 C43 C44 -129.6(13) . . . . no
C28 V2 C43 C42 35.5(7) . . . . no
C28 V2 C43 C44 -144.2(12) . . . . no
C29 V2 C43 C42 100.8(8) . . . . no
C29 V2 C43 C44 -79.0(15) . . . . no
C30 V2 C43 C42 113.7(5) . . . . no
C30 V2 C43 C44 -66.1(14) . . . . no
C31 V2 C43 C42 85.6(5) . . . . no
C31 V2 C43 C44 -94.2(13) . . . . no
C42 V2 C43 C44 179.8(16) . . . . no
C8 N1 C7 C6 -167.3(7) . . . . no
C9 N1 C7 C6 67.9(9) . . . . no
C34 N4 C33 C32 -171.1(7) . . . . no
C35 N4 C33 C32 66.7(9) . . . . no
C5 C1 C2 V1 65.9(5) . . . . no
C5 C1 C2 C3 1.8(8) . . . . no
V1 C1 C2 C3 -64.1(5) . . . . no
V1 C1 C5 C6 -119.7(7) . . . . no
C2 C1 C5 V1 -63.0(5) . . . . no
V1 C1 C5 C4 61.3(5) . . . . no
C2 C1 C5 C4 -1.7(8) . . . . no
C2 C1 C5 C6 177.3(7) . . . . no
V1 C2 C3 C4 -66.4(5) . . . . no
C1 C2 C3 V1 65.2(5) . . . . no
C1 C2 C3 C4 -1.3(8) . . . . no
C2 C3 C4 C5 0.2(8) . . . . no
V1 C3 C4 C5 -64.7(5) . . . . no
C2 C3 C4 V1 64.9(5) . . . . no
V1 C4 C5 C1 -60.8(5) . . . . no
V1 C4 C5 C6 120.3(8) . . . . no
C3 C4 C5 V1 61.7(5) . . . . no
C3 C4 C5 C1 0.9(8) . . . . no
C3 C4 C5 C6 -178.0(7) . . . . no
V1 C5 C6 C7 104.1(7) . . . . no
C1 C5 C6 C7 -166.9(7) . . . . no
C4 C5 C6 C7 11.8(11) . . . . no
C5 C6 C7 N1 171.5(6) . . . . no
C15 C10 C11 C12 -0.9(12) . . . . no
C11 C10 C15 C14 3.2(11) . . . . no
C11 C10 C15 C16 178.2(7) . . . . no
C10 C11 C12 C13 -0.9(12) . . . . no
C11 C12 C13 C14 0.2(12) . . . . no
C12 C13 C14 C15 2.3(12) . . . . no
C13 C14 C15 C16 -179.0(7) . . . . no
C13 C14 C15 C10 -4.0(11) . . . . no
C10 C15 C16 C17 23.2(14) . . . . no
C14 C15 C16 V1 22.9(14) . . . . no
C10 C15 C16 V1 -151.7(8) . . . . no
C14 C15 C16 C17 -162.2(9) . . . . no
V1 C16 C17 C18 -178.6(10) . . . . no
C15 C16 C17 V1 -177.0(11) . . . . no
C15 C16 C17 C18 4.4(17) . . . . no
V1 C17 C18 C19 -110.2(13) . . . . no
V1 C17 C18 C23 70.7(15) . . . . no
C16 C17 C18 C23 -112.4(10) . . . . no
C16 C17 C18 C19 66.7(13) . . . . no
C17 C18 C23 C22 177.2(7) . . . . no
C23 C18 C19 C20 1.9(11) . . . . no
C17 C18 C19 C20 -176.9(7) . . . . no
C19 C18 C23 C22 -2.2(11) . . . . no
C18 C19 C20 C21 -1.6(12) . . . . no
C19 C20 C21 C22 1.6(11) . . . . no
C20 C21 C22 C23 -2.0(11) . . . . no
C21 C22 C23 C18 2.3(11) . . . . no
C31 C27 C28 V2 65.4(5) . . . . no
V2 C27 C28 C29 -64.2(5) . . . . no
C28 C27 C31 C32 -179.8(7) . . . . no
V2 C27 C31 C32 -116.3(7) . . . . no
C31 C27 C28 C29 1.3(8) . . . . no
V2 C27 C31 C30 61.9(5) . . . . no
C28 C27 C31 V2 -63.5(5) . . . . no
C28 C27 C31 C30 -1.6(8) . . . . no
C27 C28 C29 V2 64.9(5) . . . . no
C27 C28 C29 C30 -0.4(9) . . . . no
V2 C28 C29 C30 -64.5(5) . . . . no
C28 C29 C30 V2 63.9(5) . . . . no
C28 C29 C30 C31 -0.6(9) . . . . no
V2 C29 C30 C31 -64.5(5) . . . . no
V2 C30 C31 C27 -61.1(5) . . . . no
V2 C30 C31 C32 117.0(7) . . . . no
C29 C30 C31 C27 1.4(8) . . . . no
C29 C30 C31 C32 179.5(7) . . . . no
C29 C30 C31 V2 62.5(5) . . . . no
C30 C31 C32 C33 101.7(9) . . . . no
V2 C31 C32 C33 -168.5(5) . . . . no
C27 C31 C32 C33 -80.5(10) . . . . no
C31 C32 C33 N4 177.5(7) . . . . no
C37 C36 C41 C42 -177.1(7) . . . . no
C41 C36 C37 C38 -1.0(12) . . . . no
C37 C36 C41 C40 0.5(11) . . . . no
C36 C37 C38 C39 0.4(12) . . . . no
C37 C38 C39 C40 0.6(12) . . . . no
C38 C39 C40 C41 -1.0(11) . . . . no
C39 C40 C41 C36 0.5(11) . . . . no
C39 C40 C41 C42 178.1(7) . . . . no
C36 C41 C42 V2 17.1(14) . . . . no
C36 C41 C42 C43 -168.0(9) . . . . no
C40 C41 C42 V2 -160.4(8) . . . . no
C40 C41 C42 C43 14.5(14) . . . . no
C41 C42 C43 V2 -177.1(11) . . . . no
V2 C42 C43 C44 -179.9(9) . . . . no
C41 C42 C43 C44 2.8(17) . . . . no
C42 C43 C44 C49 65.9(12) . . . . no
V2 C43 C44 C45 70.0(15) . . . . no
V2 C43 C44 C49 -114.5(13) . . . . no
C42 C43 C44 C45 -109.7(10) . . . . no
C49 C44 C45 C46 0.6(10) . . . . no
C43 C44 C49 C48 -175.4(7) . . . . no
C45 C44 C49 C48 0.3(10) . . . . no
C43 C44 C45 C46 176.3(7) . . . . no
C44 C45 C46 C47 -0.8(11) . . . . no
C45 C46 C47 C48 0.2(11) . . . . no
C46 C47 C48 C49 0.7(11) . . . . no
C47 C48 C49 C44 -0.9(11) . . . . no

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        24.11
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.5
_refine_diff_density_min         -0.5(1)
_refine_diff_density_rms         0.050

#===END