# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_try_sqd
_database_code_depnum_ccdc_archive 'CCDC 1043367'
_audit_update_record             
;
2015-01-13 deposited with the CCDC.
2015-03-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H59 B2 F8 N5 Ni P4'
_chemical_formula_sum            'C66 H59 B2 F8 N5 Ni P4'
_chemical_formula_weight         1278.39

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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                   40.880(4)
_cell_length_b                   18.1318(16)
_cell_length_c                   18.7843(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.654(5)
_cell_angle_gamma                90.00
_cell_volume                     13585(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    5228
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      19.78

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5280
_exptl_absorpt_coefficient_mu    0.443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9245
_exptl_absorpt_correction_T_max  0.9912
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            97719
_diffrn_reflns_av_R_equivalents  0.1410
_diffrn_reflns_av_sigmaI/netI    0.1607
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.02
_diffrn_reflns_theta_max         26.59
_reflns_number_total             13981
_reflns_number_gt                6314
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          SQUEEZE

_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)+(0.1049P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13981
_refine_ls_number_parameters     817
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.1677
_refine_ls_R_factor_gt           0.0759
_refine_ls_wR_factor_ref         0.2096
_refine_ls_wR_factor_gt          0.1789
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_restrained_S_all      0.906
_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
B1 B 0.2736(2) 0.9824(7) 0.1491(6) 0.083(3) Uani 1 1 d . . .
B2 B 0.06838(19) 0.6577(5) 0.3806(4) 0.061(2) Uani 1 1 d . . .
C1 C 0.08627(14) 0.7899(3) 0.1888(3) 0.0457(15) Uani 1 1 d . A .
H1A H 0.0647 0.8163 0.1727 0.055 Uiso 1 1 calc R . .
H1B H 0.0828 0.7491 0.2214 0.055 Uiso 1 1 calc R . .
C2 C 0.14331(14) 0.8079(3) 0.2632(3) 0.0507(16) Uani 1 1 d . A .
H2A H 0.1394 0.7668 0.2951 0.061 Uiso 1 1 calc R . .
H2B H 0.1571 0.8455 0.2943 0.061 Uiso 1 1 calc R . .
C3 C 0.099(2) 0.885(3) 0.282(2) 0.063(4) Uani 0.30(3) 1 d PGDU A 1
C4 C 0.1103(14) 0.880(3) 0.357(2) 0.073(5) Uani 0.30(3) 1 d PGDU A 1
H4A H 0.1274 0.8460 0.3781 0.087 Uiso 0.30(3) 1 calc PR A 1
C5 C 0.0961(11) 0.925(2) 0.4024(18) 0.098(6) Uani 0.30(3) 1 d PGDU A 1
H5A H 0.1036 0.9220 0.4539 0.117 Uiso 0.30(3) 1 calc PR A 1
C6 C 0.0711(12) 0.975(3) 0.3721(19) 0.112(7) Uani 0.30(3) 1 d PGDU A 1
C7 C 0.0602(16) 0.980(3) 0.297(2) 0.140(8) Uani 0.30(3) 1 d PGDU A 1
H7A H 0.0431 1.0137 0.2760 0.168 Uiso 0.30(3) 1 calc PR A 1
C8 C 0.074(2) 0.934(4) 0.2517(17) 0.120(6) Uani 0.30(3) 1 d PGDU A 1
H8A H 0.0668 0.9377 0.2002 0.144 Uiso 0.30(3) 1 calc PR A 1
C9 C 0.0544(10) 1.023(3) 0.417(3) 0.136(14) Uani 0.30(3) 1 d PDU A 1
C10 C 0.0415(11) 1.047(4) 0.462(3) 0.18(2) Uani 0.30(3) 1 d PDU A 1
H10 H 0.0311 1.0668 0.4979 0.211 Uiso 0.30(3) 1 calc PR A 1
C3' C 0.0976(8) 0.8966(13) 0.2672(10) 0.063(4) Uani 0.70(3) 1 d PGDU A 2
C4' C 0.1079(5) 0.9022(11) 0.3426(10) 0.073(5) Uani 0.70(3) 1 d PGDU A 2
H4B H 0.1246 0.8697 0.3685 0.087 Uiso 0.70(3) 1 calc PR A 2
C5' C 0.0939(4) 0.9554(11) 0.3800(10) 0.098(6) Uani 0.70(3) 1 d PGDU A 2
H5B H 0.1009 0.9593 0.4315 0.117 Uiso 0.70(3) 1 calc PR A 2
C6' C 0.0696(4) 1.0030(12) 0.3420(11) 0.112(7) Uani 0.70(3) 1 d PGDU A 2
C7' C 0.0593(6) 0.9974(13) 0.2666(11) 0.140(8) Uani 0.70(3) 1 d PGDU A 2
H7B H 0.0426 1.0299 0.2407 0.168 Uiso 0.70(3) 1 calc PR A 2
C8' C 0.0733(8) 0.9442(15) 0.2292(9) 0.120(6) Uani 0.70(3) 1 d PGDU A 2
H8B H 0.0663 0.9403 0.1777 0.144 Uiso 0.70(3) 1 calc PR A 2
C9' C 0.0536(5) 1.0609(13) 0.3767(17) 0.144(10) Uani 0.70(3) 1 d PDU A 2
C10' C 0.0399(5) 1.0996(15) 0.4099(19) 0.190(14) Uani 0.70(3) 1 d PDU A 2
H10B H 0.0288 1.1314 0.4371 0.228 Uiso 0.70(3) 1 calc PR A 2
C11 C 0.11096(13) 0.8385(3) 0.0656(3) 0.0460(15) Uani 1 1 d . A .
H11A H 0.0977 0.8412 0.0148 0.055 Uiso 1 1 calc R . .
H11B H 0.1047 0.8814 0.0924 0.055 Uiso 1 1 calc R . .
C12 C 0.16800(13) 0.8522(3) 0.1361(3) 0.0455(15) Uani 1 1 d . A .
H12A H 0.1613 0.8969 0.1596 0.055 Uiso 1 1 calc R . .
H12B H 0.1913 0.8594 0.1304 0.055 Uiso 1 1 calc R . .
C13 C 0.15484(14) 0.8842(3) 0.0056(3) 0.0497(15) Uani 1 1 d . . .
C14 C 0.18272(15) 0.9315(3) 0.0177(3) 0.0559(17) Uani 1 1 d . . .
H14A H 0.1944 0.9422 0.0662 0.067 Uiso 1 1 calc R . .
C15 C 0.19316(16) 0.9621(4) -0.0400(4) 0.0639(18) Uani 1 1 d . . .
H15A H 0.2124 0.9930 -0.0310 0.077 Uiso 1 1 calc R . .
C16 C 0.17646(16) 0.9492(3) -0.1107(4) 0.0569(17) Uani 1 1 d . . .
C17 C 0.14765(17) 0.9064(4) -0.1229(3) 0.0626(18) Uani 1 1 d . . .
H17A H 0.1350 0.9000 -0.1713 0.075 Uiso 1 1 calc R . .
C18 C 0.13712(15) 0.8731(3) -0.0659(3) 0.0531(16) Uani 1 1 d . . .
H18A H 0.1178 0.8426 -0.0754 0.064 Uiso 1 1 calc R . .
C19 C 0.18877(17) 0.9778(4) -0.1719(4) 0.068(2) Uani 1 1 d . . .
C20 C 0.20123(18) 0.9949(4) -0.2210(4) 0.082(2) Uani 1 1 d . . .
H20 H 0.2112 1.0086 -0.2602 0.098 Uiso 1 1 calc R . .
C21 C 0.20905(12) 0.7639(3) 0.2505(3) 0.0374(13) Uani 1 1 d . A .
C22 C 0.23149(15) 0.8214(3) 0.2549(3) 0.0519(16) Uani 1 1 d . . .
H22A H 0.2248 0.8660 0.2292 0.062 Uiso 1 1 calc R . .
C23 C 0.26398(16) 0.8145(5) 0.2970(3) 0.069(2) Uani 1 1 d . . .
H23A H 0.2795 0.8539 0.2990 0.083 Uiso 1 1 calc R . .
C24 C 0.27360(16) 0.7513(5) 0.3353(3) 0.0627(19) Uani 1 1 d . . .
H24A H 0.2957 0.7468 0.3643 0.075 Uiso 1 1 calc R . .
C25 C 0.25140(15) 0.6950(4) 0.3318(3) 0.0593(18) Uani 1 1 d . . .
H25A H 0.2579 0.6513 0.3592 0.071 Uiso 1 1 calc R . .
C26 C 0.21896(14) 0.7008(4) 0.2881(3) 0.0496(16) Uani 1 1 d . . .
H26A H 0.2039 0.6605 0.2848 0.060 Uiso 1 1 calc R . .
C27 C 0.06124(12) 0.7277(3) 0.0433(3) 0.0373(13) Uani 1 1 d . A .
C28 C 0.03054(13) 0.7184(3) 0.0623(3) 0.0515(16) Uani 1 1 d . . .
H28A H 0.0291 0.7216 0.1120 0.062 Uiso 1 1 calc R . .
C29 C 0.00240(15) 0.7047(4) 0.0095(3) 0.0622(19) Uani 1 1 d . . .
H29A H -0.0187 0.6995 0.0226 0.075 Uiso 1 1 calc R . .
C30 C 0.00437(15) 0.6985(4) -0.0624(3) 0.0645(19) Uani 1 1 d . . .
H30A H -0.0154 0.6896 -0.0988 0.077 Uiso 1 1 calc R . .
C31 C 0.03493(14) 0.7050(4) -0.0818(3) 0.0567(17) Uani 1 1 d . . .
H31A H 0.0363 0.7002 -0.1314 0.068 Uiso 1 1 calc R . .
C32 C 0.06346(13) 0.7185(3) -0.0285(3) 0.0471(15) Uani 1 1 d . . .
H32A H 0.0846 0.7214 -0.0413 0.057 Uiso 1 1 calc R . .
C33 C 0.14059(13) 0.4890(3) 0.1293(3) 0.0429(14) Uani 1 1 d . A .
H33A H 0.1475 0.4914 0.1831 0.051 Uiso 1 1 calc R . .
H33B H 0.1264 0.4446 0.1163 0.051 Uiso 1 1 calc R . .
C34 C 0.19598(13) 0.5378(3) 0.1251(3) 0.0465(15) Uani 1 1 d . A .
H34A H 0.2164 0.5251 0.1075 0.056 Uiso 1 1 calc R . .
H34B H 0.2018 0.5375 0.1791 0.056 Uiso 1 1 calc R . .
C35 C 0.17580(13) 0.4198(3) 0.0608(3) 0.0397(13) Uani 1 1 d . . .
C36 C 0.20587(14) 0.4082(3) 0.0380(3) 0.0446(14) Uani 1 1 d . . .
H36A H 0.2228 0.4451 0.0479 0.054 Uiso 1 1 calc R . .
C37 C 0.21177(14) 0.3452(3) 0.0017(3) 0.0495(16) Uani 1 1 d . . .
H37A H 0.2326 0.3394 -0.0125 0.059 Uiso 1 1 calc R . .
C38 C 0.18754(13) 0.2901(3) -0.0146(3) 0.0425(14) Uani 1 1 d . . .
C39 C 0.15726(14) 0.3016(3) 0.0047(3) 0.0506(16) Uani 1 1 d . . .
H39A H 0.1400 0.2656 -0.0069 0.061 Uiso 1 1 calc R . .
C40 C 0.15191(14) 0.3654(4) 0.0409(3) 0.0541(17) Uani 1 1 d . . .
H40A H 0.1307 0.3722 0.0526 0.065 Uiso 1 1 calc R . .
C41 C 0.19427(14) 0.2226(4) -0.0481(3) 0.0448(15) Uani 1 1 d . . .
C42 C 0.20014(15) 0.1661(4) -0.0734(3) 0.0631(18) Uani 1 1 d . . .
H42 H 0.2049 0.1204 -0.0938 0.076 Uiso 1 1 calc R . .
C43 C 0.11045(13) 0.5641(3) -0.0053(2) 0.0408(14) Uani 1 1 d . A .
H43A H 0.1173 0.5141 -0.0174 0.049 Uiso 1 1 calc R . .
H43B H 0.0865 0.5708 -0.0292 0.049 Uiso 1 1 calc R . .
C44 C 0.16701(12) 0.6115(3) -0.0060(2) 0.0443(15) Uani 1 1 d . A .
H44A H 0.1786 0.6459 -0.0332 0.053 Uiso 1 1 calc R . .
H44B H 0.1736 0.5608 -0.0163 0.053 Uiso 1 1 calc R . .
C45 C 0.12027(12) 0.6333(3) -0.1102(3) 0.0398(14) Uani 1 1 d . . .
C46 C 0.13359(13) 0.6938(3) -0.1388(3) 0.0451(15) Uani 1 1 d . . .
H46A H 0.1494 0.7243 -0.1074 0.054 Uiso 1 1 calc R . .
C47 C 0.12432(13) 0.7106(3) -0.2124(3) 0.0468(15) Uani 1 1 d . . .
H47A H 0.1343 0.7515 -0.2313 0.056 Uiso 1 1 calc R . .
C48 C 0.10054(13) 0.6680(4) -0.2585(3) 0.0448(15) Uani 1 1 d . . .
C49 C 0.08662(14) 0.6094(4) -0.2299(3) 0.0497(16) Uani 1 1 d . . .
H49A H 0.0700 0.5806 -0.2610 0.060 Uiso 1 1 calc R . .
C50 C 0.09617(13) 0.5909(3) -0.1563(3) 0.0426(14) Uani 1 1 d . . .
H50A H 0.0863 0.5497 -0.1377 0.051 Uiso 1 1 calc R . .
C51 C 0.09097(14) 0.6860(3) -0.3351(3) 0.0507(16) Uani 1 1 d . . .
C52 C 0.08396(15) 0.7016(4) -0.3971(3) 0.069(2) Uani 1 1 d . . .
H52 H 0.0783 0.7142 -0.4474 0.083 Uiso 1 1 calc R . .
C53 C 0.07540(12) 0.5512(3) 0.1135(3) 0.0342(13) Uani 1 1 d . A .
C54 C 0.06525(13) 0.5834(3) 0.1733(3) 0.0414(14) Uani 1 1 d . . .
H54A H 0.0796 0.6171 0.2038 0.050 Uiso 1 1 calc R . .
C55 C 0.03475(14) 0.5663(3) 0.1876(3) 0.0479(15) Uani 1 1 d . . .
H55A H 0.0281 0.5884 0.2280 0.058 Uiso 1 1 calc R . .
C56 C 0.01389(15) 0.5180(4) 0.1447(3) 0.0577(17) Uani 1 1 d . . .
H56A H -0.0074 0.5070 0.1547 0.069 Uiso 1 1 calc R . .
C57 C 0.02381(15) 0.4845(4) 0.0859(3) 0.0597(18) Uani 1 1 d . . .
H57A H 0.0093 0.4500 0.0565 0.072 Uiso 1 1 calc R . .
C58 C 0.05412(13) 0.5006(3) 0.0699(3) 0.0471(15) Uani 1 1 d . . .
H58A H 0.0606 0.4776 0.0297 0.057 Uiso 1 1 calc R . .
C59 C 0.21950(12) 0.6826(3) 0.0991(3) 0.0342(13) Uani 1 1 d . A .
C60 C 0.24944(13) 0.6607(3) 0.1449(3) 0.0408(14) Uani 1 1 d . . .
H60A H 0.2511 0.6145 0.1691 0.049 Uiso 1 1 calc R . .
C61 C 0.27688(14) 0.7077(4) 0.1544(3) 0.0504(16) Uani 1 1 d . . .
H61A H 0.2973 0.6936 0.1862 0.060 Uiso 1 1 calc R . .
C62 C 0.27508(14) 0.7724(4) 0.1198(3) 0.0504(16) Uani 1 1 d . . .
H62A H 0.2942 0.8037 0.1272 0.060 Uiso 1 1 calc R . .
C63 C 0.24529(15) 0.7944(3) 0.0727(3) 0.0485(15) Uani 1 1 d . . .
H63A H 0.2439 0.8405 0.0483 0.058 Uiso 1 1 calc R . .
C64 C 0.21786(13) 0.7482(3) 0.0623(3) 0.0414(14) Uani 1 1 d . . .
H64A H 0.1977 0.7620 0.0293 0.050 Uiso 1 1 calc R . .
C65 C 0.14596(12) 0.5982(3) 0.2947(3) 0.0374(13) Uani 1 1 d . . .
C66 C 0.14887(14) 0.5591(4) 0.3637(3) 0.0544(17) Uani 1 1 d . . .
H66A H 0.1296 0.5710 0.3847 0.082 Uiso 1 1 calc R . .
H66B H 0.1696 0.5742 0.3977 0.082 Uiso 1 1 calc R . .
H66C H 0.1495 0.5059 0.3552 0.082 Uiso 1 1 calc R . .
F1 F 0.24362(9) 0.9596(2) 0.1632(2) 0.0805(12) Uani 1 1 d . B .
F2 F 0.2777(4) 0.9614(8) 0.0828(6) 0.084(5) Uani 0.581(13) 1 d PD B 1
F3 F 0.30065(19) 0.9372(6) 0.2006(5) 0.099(4) Uani 0.581(13) 1 d PD B 1
F4 F 0.2833(4) 1.0491(7) 0.1638(10) 0.117(7) Uani 0.581(13) 1 d PD B 1
F2A F 0.2579(4) 1.0358(9) 0.0840(6) 0.138(7) Uani 0.419(13) 1 d PD B 2
F3A F 0.2868(7) 1.0239(14) 0.1992(9) 0.122(10) Uani 0.419(13) 1 d PD B 2
F4A F 0.2869(6) 0.9340(12) 0.1169(14) 0.158(15) Uani 0.419(13) 1 d PD B 2
F5 F 0.08932(9) 0.6741(2) 0.33512(18) 0.0775(12) Uani 1 1 d . . .
F6 F 0.07464(10) 0.5897(3) 0.4106(2) 0.0997(15) Uani 1 1 d . . .
F7 F 0.03546(9) 0.6640(3) 0.3439(2) 0.0906(13) Uani 1 1 d . . .
F8 F 0.07333(9) 0.7110(3) 0.43592(18) 0.0887(13) Uani 1 1 d . . .
N1 N 0.11141(11) 0.8400(3) 0.2281(3) 0.0510(13) Uani 1 1 d D . .
N2 N 0.14625(11) 0.8439(3) 0.0647(2) 0.0449(12) Uani 1 1 d . . .
N3 N 0.17000(10) 0.4826(2) 0.0989(2) 0.0416(11) Uani 1 1 d . . .
N4 N 0.13077(10) 0.6195(3) -0.0330(2) 0.0402(11) Uani 1 1 d . . .
N5 N 0.14357(10) 0.6280(3) 0.2410(2) 0.0384(11) Uani 1 1 d . . .
Ni1 Ni 0.141334(16) 0.67339(4) 0.14241(3) 0.0340(2) Uani 1 1 d . A .
P1 P 0.16674(3) 0.77249(8) 0.19551(7) 0.0385(4) Uani 1 1 d . . .
P2 P 0.09965(3) 0.75202(8) 0.10876(7) 0.0384(4) Uani 1 1 d . . .
P3 P 0.11572(3) 0.57273(8) 0.09483(7) 0.0360(4) Uani 1 1 d . . .
P4 P 0.18158(3) 0.62965(8) 0.09257(7) 0.0361(4) Uani 1 1 d . . .


_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
B1 F3A 1.23(2) . ?
B1 F4A 1.26(2) . ?
B1 F4 1.283(16) . ?
B1 F2 1.349(16) . ?
B1 F1 1.373(9) . ?
B1 F3 1.536(15) . ?
B1 F2A 1.582(18) . ?
B2 F6 1.357(9) . ?
B2 F5 1.368(8) . ?
B2 F7 1.376(8) . ?
B2 F8 1.402(9) . ?
C1 N1 1.447(7) . ?
C1 P2 1.841(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N1 1.449(7) . ?
C2 P1 1.866(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.3900 . ?
C3 C8 1.3900 . ?
C3 N1 1.465(15) . ?
C4 C5 1.3900 . ?
C4 H4A 0.9500 . ?
C5 C6 1.3900 . ?
C5 H5A 0.9500 . ?
C6 C7 1.3900 . ?
C6 C9 1.476(16) . ?
C7 C8 1.3900 . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 C10 1.17(2) . ?
C10 H10 0.9500 . ?
C3' C4' 1.3900 . ?
C3' C8' 1.3900 . ?
C3' N1 1.446(8) . ?
C4' C5' 1.3900 . ?
C4' H4B 0.9500 . ?
C5' C6' 1.3900 . ?
C5' H5B 0.9500 . ?
C6' C7' 1.3900 . ?
C6' C9' 1.463(12) . ?
C7' C8' 1.3900 . ?
C7' H7B 0.9500 . ?
C8' H8B 0.9500 . ?
C9' C10' 1.159(15) . ?
C10' H10B 0.9500 . ?
C11 N2 1.450(6) . ?
C11 P2 1.870(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N2 1.446(6) . ?
C12 P1 1.833(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C18 1.394(8) . ?
C13 C14 1.404(8) . ?
C13 N2 1.435(7) . ?
C14 C15 1.368(8) . ?
C14 H14A 0.9500 . ?
C15 C16 1.374(8) . ?
C15 H15A 0.9500 . ?
C16 C17 1.386(8) . ?
C16 C19 1.448(8) . ?
C17 C18 1.377(8) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.188(8) . ?
C20 H20 0.9500 . ?
C21 C26 1.358(7) . ?
C21 C22 1.380(7) . ?
C21 P1 1.817(5) . ?
C22 C23 1.395(8) . ?
C22 H22A 0.9500 . ?
C23 C24 1.364(9) . ?
C23 H23A 0.9500 . ?
C24 C25 1.358(9) . ?
C24 H24A 0.9500 . ?
C25 C26 1.403(8) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C32 1.382(7) . ?
C27 C28 1.388(7) . ?
C27 P2 1.824(5) . ?
C28 C29 1.367(7) . ?
C28 H28A 0.9500 . ?
C29 C30 1.376(8) . ?
C29 H29A 0.9500 . ?
C30 C31 1.381(8) . ?
C30 H30A 0.9500 . ?
C31 C32 1.381(7) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 N3 1.444(6) . ?
C33 P3 1.863(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 N3 1.463(6) . ?
C34 P4 1.827(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C40 1.381(8) . ?
C35 N3 1.392(6) . ?
C35 C36 1.404(7) . ?
C36 C37 1.379(7) . ?
C36 H36A 0.9500 . ?
C37 C38 1.394(8) . ?
C37 H37A 0.9500 . ?
C38 C39 1.380(7) . ?
C38 C41 1.429(8) . ?
C39 C40 1.384(8) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
C41 C42 1.177(8) . ?
C42 H42 0.9500 . ?
C43 N4 1.469(6) . ?
C43 P3 1.853(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 N4 1.464(6) . ?
C44 P4 1.846(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.385(7) . ?
C45 C50 1.392(7) . ?
C45 N4 1.440(6) . ?
C46 C47 1.385(7) . ?
C46 H46A 0.9500 . ?
C47 C48 1.388(7) . ?
C47 H47A 0.9500 . ?
C48 C49 1.370(8) . ?
C48 C51 1.443(7) . ?
C49 C50 1.392(7) . ?
C49 H49A 0.9500 . ?
C50 H50A 0.9500 . ?
C51 C52 1.172(8) . ?
C52 H52 0.9500 . ?
C53 C58 1.399(7) . ?
C53 C54 1.406(7) . ?
C53 P3 1.802(5) . ?
C54 C55 1.368(7) . ?
C54 H54A 0.9500 . ?
C55 C56 1.357(8) . ?
C55 H55A 0.9500 . ?
C56 C57 1.397(8) . ?
C56 H56A 0.9500 . ?
C57 C58 1.368(7) . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9500 . ?
C59 C64 1.371(7) . ?
C59 C60 1.390(7) . ?
C59 P4 1.804(5) . ?
C60 C61 1.389(7) . ?
C60 H60A 0.9500 . ?
C61 C62 1.336(8) . ?
C61 H61A 0.9500 . ?
C62 C63 1.397(8) . ?
C62 H62A 0.9500 . ?
C63 C64 1.379(7) . ?
C63 H63A 0.9500 . ?
C64 H64A 0.9500 . ?
C65 N5 1.130(6) . ?
C65 C66 1.458(7) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
N5 Ni1 2.010(4) . ?
Ni1 P3 2.1946(16) . ?
Ni1 P1 2.2020(16) . ?
Ni1 P2 2.2057(16) . ?
Ni1 P4 2.2107(15) . ?

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
F3A B1 F4A 129(2) . . ?
F3A B1 F4 36.7(11) . . ?
F4A B1 F4 127.9(13) . . ?
F3A B1 F2 139.1(14) . . ?
F4A B1 F2 37.1(13) . . ?
F4 B1 F2 111.6(13) . . ?
F3A B1 F1 107.2(13) . . ?
F4A B1 F1 112.5(13) . . ?
F4 B1 F1 119.3(10) . . ?
F2 B1 F1 113.0(9) . . ?
F3A B1 F3 73.2(14) . . ?
F4A B1 F3 66.5(15) . . ?
F4 B1 F3 102.8(12) . . ?
F2 B1 F3 102.2(11) . . ?
F1 B1 F3 105.5(8) . . ?
F3A B1 F2A 104.6(14) . . ?
F4A B1 F2A 101.5(14) . . ?
F4 B1 F2A 69.1(12) . . ?
F2 B1 F2A 64.5(10) . . ?
F1 B1 F2A 96.2(9) . . ?
F3 B1 F2A 157.9(9) . . ?
F6 B2 F5 111.8(6) . . ?
F6 B2 F7 111.0(7) . . ?
F5 B2 F7 110.3(6) . . ?
F6 B2 F8 109.6(6) . . ?
F5 B2 F8 107.7(6) . . ?
F7 B2 F8 106.2(6) . . ?
N1 C1 P2 110.2(4) . . ?
N1 C1 H1A 109.6 . . ?
P2 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
P2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
N1 C2 P1 111.9(4) . . ?
N1 C2 H2A 109.2 . . ?
P1 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
P1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C4 C3 C8 120.0 . . ?
C4 C3 N1 126(3) . . ?
C8 C3 N1 114(3) . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 C9 117.1(17) . . ?
C5 C6 C9 122.8(17) . . ?
C6 C7 C8 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C8 C7 H7A 120.0 . . ?
C7 C8 C3 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C3 C8 H8A 120.0 . . ?
C10 C9 C6 165(5) . . ?
C9 C10 H10 180.0 . . ?
C4' C3' C8' 120.0 . . ?
C4' C3' N1 120.3(12) . . ?
C8' C3' N1 119.6(12) . . ?
C3' C4' C5' 120.0 . . ?
C3' C4' H4B 120.0 . . ?
C5' C4' H4B 120.0 . . ?
C6' C5' C4' 120.0 . . ?
C6' C5' H5B 120.0 . . ?
C4' C5' H5B 120.0 . . ?
C5' C6' C7' 120.0 . . ?
C5' C6' C9' 123.8(10) . . ?
C7' C6' C9' 116.2(10) . . ?
C6' C7' C8' 120.0 . . ?
C6' C7' H7B 120.0 . . ?
C8' C7' H7B 120.0 . . ?
C7' C8' C3' 120.0 . . ?
C7' C8' H8B 120.0 . . ?
C3' C8' H8B 120.0 . . ?
C10' C9' C6' 171(2) . . ?
C9' C10' H10B 180.0 . . ?
N2 C11 P2 113.7(4) . . ?
N2 C11 H11A 108.8 . . ?
P2 C11 H11A 108.8 . . ?
N2 C11 H11B 108.8 . . ?
P2 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
N2 C12 P1 112.9(4) . . ?
N2 C12 H12A 109.0 . . ?
P1 C12 H12A 109.0 . . ?
N2 C12 H12B 109.0 . . ?
P1 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C18 C13 C14 118.4(5) . . ?
C18 C13 N2 120.5(5) . . ?
C14 C13 N2 120.9(5) . . ?
C15 C14 C13 120.2(6) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C14 C15 C16 121.5(6) . . ?
C14 C15 H15A 119.3 . . ?
C16 C15 H15A 119.3 . . ?
C15 C16 C17 118.6(6) . . ?
C15 C16 C19 121.4(6) . . ?
C17 C16 C19 120.0(6) . . ?
C18 C17 C16 121.1(6) . . ?
C18 C17 H17A 119.5 . . ?
C16 C17 H17A 119.5 . . ?
C17 C18 C13 120.0(6) . . ?
C17 C18 H18A 120.0 . . ?
C13 C18 H18A 120.0 . . ?
C20 C19 C16 172.8(7) . . ?
C19 C20 H20 180.0 . . ?
C26 C21 C22 119.2(5) . . ?
C26 C21 P1 120.4(4) . . ?
C22 C21 P1 120.4(5) . . ?
C21 C22 C23 120.2(6) . . ?
C21 C22 H22A 119.9 . . ?
C23 C22 H22A 119.9 . . ?
C24 C23 C22 120.3(7) . . ?
C24 C23 H23A 119.9 . . ?
C22 C23 H23A 119.9 . . ?
C25 C24 C23 119.6(6) . . ?
C25 C24 H24A 120.2 . . ?
C23 C24 H24A 120.2 . . ?
C24 C25 C26 120.5(7) . . ?
C24 C25 H25A 119.7 . . ?
C26 C25 H25A 119.7 . . ?
C21 C26 C25 120.2(6) . . ?
C21 C26 H26A 119.9 . . ?
C25 C26 H26A 119.9 . . ?
C32 C27 C28 119.6(5) . . ?
C32 C27 P2 117.2(4) . . ?
C28 C27 P2 123.2(4) . . ?
C29 C28 C27 119.9(5) . . ?
C29 C28 H28A 120.0 . . ?
C27 C28 H28A 120.0 . . ?
C28 C29 C30 120.4(6) . . ?
C28 C29 H29A 119.8 . . ?
C30 C29 H29A 119.8 . . ?
C29 C30 C31 120.2(6) . . ?
C29 C30 H30A 119.9 . . ?
C31 C30 H30A 119.9 . . ?
C30 C31 C32 119.6(5) . . ?
C30 C31 H31A 120.2 . . ?
C32 C31 H31A 120.2 . . ?
C31 C32 C27 120.2(5) . . ?
C31 C32 H32A 119.9 . . ?
C27 C32 H32A 119.9 . . ?
N3 C33 P3 111.5(4) . . ?
N3 C33 H33A 109.3 . . ?
P3 C33 H33A 109.3 . . ?
N3 C33 H33B 109.3 . . ?
P3 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
N3 C34 P4 110.7(4) . . ?
N3 C34 H34A 109.5 . . ?
P4 C34 H34A 109.5 . . ?
N3 C34 H34B 109.5 . . ?
P4 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C40 C35 N3 122.3(5) . . ?
C40 C35 C36 115.2(5) . . ?
N3 C35 C36 122.5(5) . . ?
C37 C36 C35 122.3(5) . . ?
C37 C36 H36A 118.8 . . ?
C35 C36 H36A 118.8 . . ?
C36 C37 C38 120.7(5) . . ?
C36 C37 H37A 119.7 . . ?
C38 C37 H37A 119.7 . . ?
C39 C38 C37 118.0(5) . . ?
C39 C38 C41 121.0(5) . . ?
C37 C38 C41 120.9(5) . . ?
C38 C39 C40 120.2(5) . . ?
C38 C39 H39A 119.9 . . ?
C40 C39 H39A 119.9 . . ?
C35 C40 C39 123.5(5) . . ?
C35 C40 H40A 118.2 . . ?
C39 C40 H40A 118.2 . . ?
C42 C41 C38 177.7(6) . . ?
C41 C42 H42 180.0 . . ?
N4 C43 P3 110.7(3) . . ?
N4 C43 H43A 109.5 . . ?
P3 C43 H43A 109.5 . . ?
N4 C43 H43B 109.5 . . ?
P3 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
N4 C44 P4 114.2(3) . . ?
N4 C44 H44A 108.7 . . ?
P4 C44 H44A 108.7 . . ?
N4 C44 H44B 108.7 . . ?
P4 C44 H44B 108.7 . . ?
H44A C44 H44B 107.6 . . ?
C46 C45 C50 118.7(5) . . ?
C46 C45 N4 118.2(5) . . ?
C50 C45 N4 123.0(5) . . ?
C47 C46 C45 121.1(5) . . ?
C47 C46 H46A 119.4 . . ?
C45 C46 H46A 119.4 . . ?
C46 C47 C48 120.1(5) . . ?
C46 C47 H47A 119.9 . . ?
C48 C47 H47A 119.9 . . ?
C49 C48 C47 118.8(5) . . ?
C49 C48 C51 121.5(5) . . ?
C47 C48 C51 119.8(5) . . ?
C48 C49 C50 121.7(5) . . ?
C48 C49 H49A 119.1 . . ?
C50 C49 H49A 119.1 . . ?
C49 C50 C45 119.4(5) . . ?
C49 C50 H50A 120.3 . . ?
C45 C50 H50A 120.3 . . ?
C52 C51 C48 178.3(7) . . ?
C51 C52 H52 180.0 . . ?
C58 C53 C54 119.0(5) . . ?
C58 C53 P3 120.5(4) . . ?
C54 C53 P3 120.5(4) . . ?
C55 C54 C53 120.3(5) . . ?
C55 C54 H54A 119.9 . . ?
C53 C54 H54A 119.9 . . ?
C56 C55 C54 120.8(5) . . ?
C56 C55 H55A 119.6 . . ?
C54 C55 H55A 119.6 . . ?
C55 C56 C57 119.7(6) . . ?
C55 C56 H56A 120.1 . . ?
C57 C56 H56A 120.1 . . ?
C58 C57 C56 121.0(6) . . ?
C58 C57 H57A 119.5 . . ?
C56 C57 H57A 119.5 . . ?
C57 C58 C53 119.3(5) . . ?
C57 C58 H58A 120.4 . . ?
C53 C58 H58A 120.4 . . ?
C64 C59 C60 119.9(5) . . ?
C64 C59 P4 118.7(4) . . ?
C60 C59 P4 121.2(4) . . ?
C61 C60 C59 118.8(5) . . ?
C61 C60 H60A 120.6 . . ?
C59 C60 H60A 120.6 . . ?
C62 C61 C60 121.3(6) . . ?
C62 C61 H61A 119.4 . . ?
C60 C61 H61A 119.4 . . ?
C61 C62 C63 120.4(6) . . ?
C61 C62 H62A 119.8 . . ?
C63 C62 H62A 119.8 . . ?
C64 C63 C62 119.1(6) . . ?
C64 C63 H63A 120.4 . . ?
C62 C63 H63A 120.4 . . ?
C59 C64 C63 120.4(5) . . ?
C59 C64 H64A 119.8 . . ?
C63 C64 H64A 119.8 . . ?
N5 C65 C66 179.4(7) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C3' N1 C1 113.1(14) . . ?
C3' N1 C2 117.8(11) . . ?
C1 N1 C2 116.6(5) . . ?
C3' N1 C3 14(3) . . ?
C1 N1 C3 113(4) . . ?
C2 N1 C3 108(3) . . ?
C13 N2 C12 117.3(4) . . ?
C13 N2 C11 117.1(4) . . ?
C12 N2 C11 114.0(4) . . ?
C35 N3 C33 121.2(4) . . ?
C35 N3 C34 122.6(4) . . ?
C33 N3 C34 114.7(4) . . ?
C45 N4 C44 115.0(4) . . ?
C45 N4 C43 114.1(4) . . ?
C44 N4 C43 114.7(4) . . ?
C65 N5 Ni1 175.0(5) . . ?
N5 Ni1 P3 87.48(13) . . ?
N5 Ni1 P1 89.71(13) . . ?
P3 Ni1 P1 177.15(6) . . ?
N5 Ni1 P2 113.89(13) . . ?
P3 Ni1 P2 98.69(6) . . ?
P1 Ni1 P2 81.98(6) . . ?
N5 Ni1 P4 110.81(13) . . ?
P3 Ni1 P4 82.08(6) . . ?
P1 Ni1 P4 99.41(6) . . ?
P2 Ni1 P4 135.28(6) . . ?
C21 P1 C12 105.3(3) . . ?
C21 P1 C2 102.0(2) . . ?
C12 P1 C2 103.4(3) . . ?
C21 P1 Ni1 118.91(19) . . ?
C12 P1 Ni1 116.14(18) . . ?
C2 P1 Ni1 109.1(2) . . ?
C27 P2 C1 106.0(2) . . ?
C27 P2 C11 99.7(2) . . ?
C1 P2 C11 100.8(3) . . ?
C27 P2 Ni1 122.24(19) . . ?
C1 P2 Ni1 110.85(18) . . ?
C11 P2 Ni1 114.69(17) . . ?
C53 P3 C43 105.8(2) . . ?
C53 P3 C33 102.0(2) . . ?
C43 P3 C33 102.5(2) . . ?
C53 P3 Ni1 118.45(18) . . ?
C43 P3 Ni1 115.02(18) . . ?
C33 P3 Ni1 111.17(18) . . ?
C59 P4 C34 104.7(2) . . ?
C59 P4 C44 104.3(2) . . ?
C34 P4 C44 100.5(3) . . ?
C59 P4 Ni1 119.23(17) . . ?
C34 P4 Ni1 113.64(19) . . ?
C44 P4 Ni1 112.45(17) . . ?

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
C8 C3 C4 C5 0.0 . . . . ?
N1 C3 C4 C5 -179(7) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C4 C5 C6 C9 178(5) . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C9 C6 C7 C8 -178(5) . . . . ?
C6 C7 C8 C3 0.0 . . . . ?
C4 C3 C8 C7 0.0 . . . . ?
N1 C3 C8 C7 179(6) . . . . ?
C7 C6 C9 C10 139(18) . . . . ?
C5 C6 C9 C10 -39(20) . . . . ?
C8' C3' C4' C5' 0.0 . . . . ?
N1 C3' C4' C5' -178(3) . . . . ?
C3' C4' C5' C6' 0.0 . . . . ?
C4' C5' C6' C7' 0.0 . . . . ?
C4' C5' C6' C9' -180(2) . . . . ?
C5' C6' C7' C8' 0.0 . . . . ?
C9' C6' C7' C8' 179.7(18) . . . . ?
C6' C7' C8' C3' 0.0 . . . . ?
C4' C3' C8' C7' 0.0 . . . . ?
N1 C3' C8' C7' 178(3) . . . . ?
C5' C6' C9' C10' -53(16) . . . . ?
C7' C6' C9' C10' 127(15) . . . . ?
C18 C13 C14 C15 -3.8(9) . . . . ?
N2 C13 C14 C15 171.6(6) . . . . ?
C13 C14 C15 C16 1.5(10) . . . . ?
C14 C15 C16 C17 2.6(10) . . . . ?
C14 C15 C16 C19 -176.0(6) . . . . ?
C15 C16 C17 C18 -4.5(10) . . . . ?
C19 C16 C17 C18 174.1(6) . . . . ?
C16 C17 C18 C13 2.2(10) . . . . ?
C14 C13 C18 C17 2.0(9) . . . . ?
N2 C13 C18 C17 -173.4(6) . . . . ?
C15 C16 C19 C20 80(7) . . . . ?
C17 C16 C19 C20 -98(7) . . . . ?
C26 C21 C22 C23 0.5(8) . . . . ?
P1 C21 C22 C23 -179.8(4) . . . . ?
C21 C22 C23 C24 -1.4(9) . . . . ?
C22 C23 C24 C25 0.5(9) . . . . ?
C23 C24 C25 C26 1.2(9) . . . . ?
C22 C21 C26 C25 1.2(8) . . . . ?
P1 C21 C26 C25 -178.6(4) . . . . ?
C24 C25 C26 C21 -2.1(9) . . . . ?
C32 C27 C28 C29 -3.9(9) . . . . ?
P2 C27 C28 C29 175.9(5) . . . . ?
C27 C28 C29 C30 1.4(10) . . . . ?
C28 C29 C30 C31 0.9(11) . . . . ?
C29 C30 C31 C32 -0.6(10) . . . . ?
C30 C31 C32 C27 -2.0(10) . . . . ?
C28 C27 C32 C31 4.2(9) . . . . ?
P2 C27 C32 C31 -175.6(5) . . . . ?
C40 C35 C36 C37 -3.3(8) . . . . ?
N3 C35 C36 C37 178.6(5) . . . . ?
C35 C36 C37 C38 0.6(8) . . . . ?
C36 C37 C38 C39 2.0(8) . . . . ?
C36 C37 C38 C41 -176.1(5) . . . . ?
C37 C38 C39 C40 -1.8(8) . . . . ?
C41 C38 C39 C40 176.3(5) . . . . ?
N3 C35 C40 C39 -178.3(5) . . . . ?
C36 C35 C40 C39 3.6(8) . . . . ?
C38 C39 C40 C35 -1.2(9) . . . . ?
C39 C38 C41 C42 -85(16) . . . . ?
C37 C38 C41 C42 93(16) . . . . ?
C50 C45 C46 C47 -2.6(8) . . . . ?
N4 C45 C46 C47 -179.4(5) . . . . ?
C45 C46 C47 C48 2.0(9) . . . . ?
C46 C47 C48 C49 -0.1(8) . . . . ?
C46 C47 C48 C51 179.9(5) . . . . ?
C47 C48 C49 C50 -1.2(9) . . . . ?
C51 C48 C49 C50 178.9(5) . . . . ?
C48 C49 C50 C45 0.6(9) . . . . ?
C46 C45 C50 C49 1.3(8) . . . . ?
N4 C45 C50 C49 177.9(5) . . . . ?
C49 C48 C51 C52 -158(100) . . . . ?
C47 C48 C51 C52 22(27) . . . . ?
C58 C53 C54 C55 -1.1(8) . . . . ?
P3 C53 C54 C55 -179.4(4) . . . . ?
C53 C54 C55 C56 0.2(8) . . . . ?
C54 C55 C56 C57 0.9(9) . . . . ?
C55 C56 C57 C58 -1.1(10) . . . . ?
C56 C57 C58 C53 0.2(9) . . . . ?
C54 C53 C58 C57 0.9(8) . . . . ?
P3 C53 C58 C57 179.2(5) . . . . ?
C64 C59 C60 C61 2.5(7) . . . . ?
P4 C59 C60 C61 -172.5(4) . . . . ?
C59 C60 C61 C62 -1.0(8) . . . . ?
C60 C61 C62 C63 -0.1(9) . . . . ?
C61 C62 C63 C64 -0.3(8) . . . . ?
C60 C59 C64 C63 -3.0(7) . . . . ?
P4 C59 C64 C63 172.2(4) . . . . ?
C62 C63 C64 C59 1.9(8) . . . . ?
C4' C3' N1 C1 119.4(17) . . . . ?
C8' C3' N1 C1 -58.8(15) . . . . ?
C4' C3' N1 C2 -21(3) . . . . ?
C8' C3' N1 C2 160.4(10) . . . . ?
C4' C3' N1 C3 27(19) . . . . ?
C8' C3' N1 C3 -151(22) . . . . ?
P2 C1 N1 C3' 152.0(11) . . . . ?
P2 C1 N1 C2 -66.7(5) . . . . ?
P2 C1 N1 C3 167(2) . . . . ?
P1 C2 N1 C3' -153.0(16) . . . . ?
P1 C2 N1 C1 67.5(6) . . . . ?
P1 C2 N1 C3 -164(4) . . . . ?
C4 C3 N1 C3' -154(25) . . . . ?
C8 C3 N1 C3' 27(19) . . . . ?
C4 C3 N1 C1 113(5) . . . . ?
C8 C3 N1 C1 -66(3) . . . . ?
C4 C3 N1 C2 -18(6) . . . . ?
C8 C3 N1 C2 163(2) . . . . ?
C18 C13 N2 C12 173.3(5) . . . . ?
C14 C13 N2 C12 -1.9(8) . . . . ?
C18 C13 N2 C11 -45.4(8) . . . . ?
C14 C13 N2 C11 139.3(6) . . . . ?
P1 C12 N2 C13 -154.4(4) . . . . ?
P1 C12 N2 C11 63.2(6) . . . . ?
P2 C11 N2 C13 149.9(4) . . . . ?
P2 C11 N2 C12 -67.6(5) . . . . ?
C40 C35 N3 C33 9.7(8) . . . . ?
C36 C35 N3 C33 -172.5(5) . . . . ?
C40 C35 N3 C34 175.3(5) . . . . ?
C36 C35 N3 C34 -6.9(8) . . . . ?
P3 C33 N3 C35 -123.6(4) . . . . ?
P3 C33 N3 C34 69.7(5) . . . . ?
P4 C34 N3 C35 126.0(4) . . . . ?
P4 C34 N3 C33 -67.6(5) . . . . ?
C46 C45 N4 C44 -56.5(7) . . . . ?
C50 C45 N4 C44 126.9(5) . . . . ?
C46 C45 N4 C43 168.0(5) . . . . ?
C50 C45 N4 C43 -8.6(7) . . . . ?
P4 C44 N4 C45 157.6(4) . . . . ?
P4 C44 N4 C43 -67.1(5) . . . . ?
P3 C43 N4 C45 -160.6(4) . . . . ?
P3 C43 N4 C44 63.8(5) . . . . ?
C66 C65 N5 Ni1 -54(68) . . . . ?
C65 N5 Ni1 P3 55(5) . . . . ?
C65 N5 Ni1 P1 -125(5) . . . . ?
C65 N5 Ni1 P2 154(5) . . . . ?
C65 N5 Ni1 P4 -25(5) . . . . ?
C26 C21 P1 C12 -164.4(4) . . . . ?
C22 C21 P1 C12 15.8(5) . . . . ?
C26 C21 P1 C2 87.9(5) . . . . ?
C22 C21 P1 C2 -91.9(5) . . . . ?
C26 C21 P1 Ni1 -32.2(5) . . . . ?
C22 C21 P1 Ni1 148.1(4) . . . . ?
N2 C12 P1 C21 145.4(4) . . . . ?
N2 C12 P1 C2 -107.9(4) . . . . ?
N2 C12 P1 Ni1 11.6(5) . . . . ?
N1 C2 P1 C21 162.6(4) . . . . ?
N1 C2 P1 C12 53.4(5) . . . . ?
N1 C2 P1 Ni1 -70.8(4) . . . . ?
N5 Ni1 P1 C21 62.6(2) . . . . ?
P3 Ni1 P1 C21 73.0(13) . . . . ?
P2 Ni1 P1 C21 176.8(2) . . . . ?
P4 Ni1 P1 C21 -48.4(2) . . . . ?
N5 Ni1 P1 C12 -170.0(2) . . . . ?
P3 Ni1 P1 C12 -159.7(12) . . . . ?
P2 Ni1 P1 C12 -55.8(2) . . . . ?
P4 Ni1 P1 C12 78.9(2) . . . . ?
N5 Ni1 P1 C2 -53.7(2) . . . . ?
P3 Ni1 P1 C2 -43.4(13) . . . . ?
P2 Ni1 P1 C2 60.5(2) . . . . ?
P4 Ni1 P1 C2 -164.8(2) . . . . ?
C32 C27 P2 C1 161.5(5) . . . . ?
C28 C27 P2 C1 -18.3(6) . . . . ?
C32 C27 P2 C11 57.2(5) . . . . ?
C28 C27 P2 C11 -122.5(5) . . . . ?
C32 C27 P2 Ni1 -70.3(5) . . . . ?
C28 C27 P2 Ni1 109.9(5) . . . . ?
N1 C1 P2 C27 -154.0(4) . . . . ?
N1 C1 P2 C11 -50.5(4) . . . . ?
N1 C1 P2 Ni1 71.3(4) . . . . ?
N2 C11 P2 C27 -136.2(4) . . . . ?
N2 C11 P2 C1 115.3(4) . . . . ?
N2 C11 P2 Ni1 -3.8(5) . . . . ?
N5 Ni1 P2 C27 -102.3(2) . . . . ?
P3 Ni1 P2 C27 -11.2(2) . . . . ?
P1 Ni1 P2 C27 171.6(2) . . . . ?
P4 Ni1 P2 C27 76.3(2) . . . . ?
N5 Ni1 P2 C1 23.7(3) . . . . ?
P3 Ni1 P2 C1 114.8(2) . . . . ?
P1 Ni1 P2 C1 -62.4(2) . . . . ?
P4 Ni1 P2 C1 -157.7(2) . . . . ?
N5 Ni1 P2 C11 137.0(2) . . . . ?
P3 Ni1 P2 C11 -131.9(2) . . . . ?
P1 Ni1 P2 C11 50.9(2) . . . . ?
P4 Ni1 P2 C11 -44.4(2) . . . . ?
C58 C53 P3 C43 31.7(5) . . . . ?
C54 C53 P3 C43 -150.1(4) . . . . ?
C58 C53 P3 C33 -75.2(5) . . . . ?
C54 C53 P3 C33 103.0(4) . . . . ?
C58 C53 P3 Ni1 162.4(4) . . . . ?
C54 C53 P3 Ni1 -19.4(5) . . . . ?
N4 C43 P3 C53 144.6(4) . . . . ?
N4 C43 P3 C33 -108.9(4) . . . . ?
N4 C43 P3 Ni1 11.9(4) . . . . ?
N3 C33 P3 C53 160.8(4) . . . . ?
N3 C33 P3 C43 51.5(4) . . . . ?
N3 C33 P3 Ni1 -72.0(4) . . . . ?
N5 Ni1 P3 C53 63.8(2) . . . . ?
P1 Ni1 P3 C53 53.4(13) . . . . ?
P2 Ni1 P3 C53 -50.03(19) . . . . ?
P4 Ni1 P3 C53 175.18(19) . . . . ?
N5 Ni1 P3 C43 -169.8(2) . . . . ?
P1 Ni1 P3 C43 180(100) . . . . ?
P2 Ni1 P3 C43 76.4(2) . . . . ?
P4 Ni1 P3 C43 -58.4(2) . . . . ?
N5 Ni1 P3 C33 -53.9(2) . . . . ?
P1 Ni1 P3 C33 -64.2(13) . . . . ?
P2 Ni1 P3 C33 -167.67(17) . . . . ?
P4 Ni1 P3 C33 57.54(18) . . . . ?
C64 C59 P4 C34 163.9(4) . . . . ?
C60 C59 P4 C34 -21.0(5) . . . . ?
C64 C59 P4 C44 58.8(5) . . . . ?
C60 C59 P4 C44 -126.1(4) . . . . ?
C64 C59 P4 Ni1 -67.6(4) . . . . ?
C60 C59 P4 Ni1 107.5(4) . . . . ?
N3 C34 P4 C59 -159.3(4) . . . . ?
N3 C34 P4 C44 -51.4(4) . . . . ?
N3 C34 P4 Ni1 69.0(4) . . . . ?
N4 C44 P4 C59 -138.2(4) . . . . ?
N4 C44 P4 C34 113.5(4) . . . . ?
N4 C44 P4 Ni1 -7.7(5) . . . . ?
N5 Ni1 P4 C59 -98.2(2) . . . . ?
P3 Ni1 P4 C59 177.6(2) . . . . ?
P1 Ni1 P4 C59 -4.9(2) . . . . ?
P2 Ni1 P4 C59 83.2(2) . . . . ?
N5 Ni1 P4 C34 26.0(2) . . . . ?
P3 Ni1 P4 C34 -58.28(19) . . . . ?
P1 Ni1 P4 C34 119.27(19) . . . . ?
P2 Ni1 P4 C34 -152.65(19) . . . . ?
N5 Ni1 P4 C44 139.3(2) . . . . ?
P3 Ni1 P4 C44 55.1(2) . . . . ?
P1 Ni1 P4 C44 -127.4(2) . . . . ?
P2 Ni1 P4 C44 -39.3(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        26.59
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.110

# 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 0.000 0.000 0.128 1098 448 ' '
2 0.500 0.500 0.754 1098 448 ' '
_platon_squeeze_details          
;
;
_iucr_refine_instruction_details 
;
TITL try in C2/c
CELL 0.71073  40.8798  18.1318  18.7843  90.000 102.654  90.000
ZERR    8.00   0.0035   0.0016   0.0016   0.000   0.005   0.000
LATT 7
SYMM -X, Y, 0.5-Z
SFAC C  H  N  P  Ni B  F
UNIT 528  472  40  32  8  16  64
L.S. 12
OMIT 2 2 1
OMIT 0 2 2
OMIT -2 2 1
OMIT 3 1 3
OMIT 3 1 0
OMIT 3 1 1
OMIT 0 2 1
OMIT -8 2 1
OMIT 1 1 1
OMIT -1 1 1
BOND $H
ACTA
WPDB 1
CONF
HTAB
FMAP 2
PLAN 20
SIZE 0.02 0.11 0.18
TEMP -133.15
WGHT    0.104900
FVAR       0.42792   0.29849   0.58092
B1    6    0.273589    0.982430    0.149127    11.00000    0.07281    0.10674 =
         0.08141   -0.04608    0.03968   -0.04232
B2    6    0.068383    0.657660    0.380584    11.00000    0.04662    0.09958 =
         0.04072   -0.00020    0.01495    0.00845
C1    1    0.086267    0.789858    0.188784    11.00000    0.04266    0.05941 =
         0.03632    0.00075    0.01164    0.01050
AFIX  23
H1A   2    0.064729    0.816323    0.172746    11.00000   -1.20000
H1B   2    0.082783    0.749088    0.221390    11.00000   -1.20000
AFIX   0
C2    1    0.143308    0.807856    0.263231    11.00000    0.04934    0.07081 =
         0.03551   -0.02000    0.01677   -0.00470
AFIX  23
H2A   2    0.139398    0.766823    0.295130    11.00000   -1.20000
H2B   2    0.157059    0.845538    0.294325    11.00000   -1.20000
 
PART 1
AFIX  66
C3    1    0.099322    0.884679    0.282042    21.00000    0.04407    0.06760 =
         0.07630   -0.01565    0.01006    0.00674
C4    1    0.110251    0.880030    0.357374    21.00000    0.06644    0.08489 =
         0.07051   -0.02955    0.02316    0.00845
AFIX  43
H4A   2    0.127361    0.845983    0.378087    21.00000   -1.20000
AFIX  65
C5    1    0.096147    0.925198    0.402397    21.00000    0.08399    0.10438 =
         0.10945   -0.06227    0.03090    0.00781
AFIX  43
H5A   2    0.103617    0.922020    0.453883    21.00000   -1.20000
AFIX  65
C6    1    0.071113    0.975015    0.372090    21.00000    0.06721    0.09135 =
         0.17301   -0.08895    0.01882    0.00223
C7    1    0.060183    0.979665    0.296759    21.00000    0.10773    0.11632 =
         0.17737   -0.06464   -0.00810    0.05562
AFIX  43
H7A   2    0.043073    1.013713    0.276046    21.00000   -1.20000
AFIX  65
C8    1    0.074287    0.934498    0.251735    21.00000    0.12447    0.09675 =
         0.12093   -0.03541   -0.01154    0.06004
AFIX  43
H8A   2    0.066816    0.937676    0.200249    21.00000   -1.20000
 
AFIX   0
C9    1    0.054352    1.022980    0.416679    21.00000    0.06201    0.10090 =
         0.25302   -0.13502    0.05192   -0.02784
C10   1    0.041494    1.047167    0.461544    21.00000    0.10250    0.15488 =
         0.28712   -0.15307    0.08104   -0.01868
AFIX 163
H10   2    0.031070    1.066777    0.497920    21.00000   -1.20000
AFIX  66
PART 2
SAME C3 > C10
SADI N1 C3 N1 C3'
EADP C3 C3'
EADP C4 C4'
EADP C5 C5'
EADP C6 C6'
EADP C7 C7'
EADP C8 C8'
SIMU C9 C9'
SIMU C10 C10'
DELU C3 > C10
DELU C3' > C10'
C3'   1    0.097635    0.896562    0.267180   -21.00000    0.04407    0.06760 =
         0.07630   -0.01565    0.01006    0.00674
C4'   1    0.107923    0.902203    0.342574   -21.00000    0.06644    0.08489 =
         0.07051   -0.02955    0.02316    0.00845
AFIX  43
H4B   2    0.124551    0.869673    0.368530   -21.00000   -1.20000
AFIX  65
C5'   1    0.093882    0.955442    0.379991   -21.00000    0.08399    0.10438 =
         0.10945   -0.06227    0.03090    0.00781
AFIX  43
H5B   2    0.100913    0.959297    0.431520   -21.00000   -1.20000
AFIX  65
C6'   1    0.069552    1.003040    0.342014   -21.00000    0.06721    0.09135 =
         0.17301   -0.08895    0.01882    0.00223
C7'   1    0.059263    0.997399    0.266620   -21.00000    0.10773    0.11632 =
         0.17737   -0.06464   -0.00810    0.05562
AFIX  43
H7B   2    0.042635    1.029930    0.240665   -21.00000   -1.20000
AFIX  65
C8'   1    0.073305    0.944160    0.229202   -21.00000    0.12447    0.09675 =
         0.12093   -0.03541   -0.01154    0.06004
AFIX  43
H8B   2    0.066273    0.940305    0.177674   -21.00000   -1.20000
 
AFIX   0
C9'   1    0.053552    1.060876    0.376714   -21.00000    0.08800    0.09260 =
         0.25463   -0.10766    0.04206   -0.00630
C10'  1    0.039937    1.099640    0.409899   -21.00000    0.10110    0.12892 =
         0.33159   -0.16840    0.03186    0.00683
AFIX 163
H10B  2    0.028782    1.131402    0.437089   -21.00000   -1.20000
AFIX   0
PART 0
 
C11   1    0.110956    0.838542    0.065611    11.00000    0.03397    0.06730 =
         0.03605    0.00263    0.00602    0.00430
AFIX  23
H11A  2    0.097667    0.841177    0.014836    11.00000   -1.20000
H11B  2    0.104700    0.881428    0.092420    11.00000   -1.20000
AFIX   0
C12   1    0.168002    0.852165    0.136069    11.00000    0.04067    0.06644 =
         0.02963    0.00705    0.00821    0.00043
AFIX  23
H12A  2    0.161312    0.896860    0.159611    11.00000   -1.20000
H12B  2    0.191307    0.859412    0.130447    11.00000   -1.20000
AFIX   0
C13   1    0.154843    0.884202    0.005624    11.00000    0.04800    0.06269 =
         0.03996    0.01358    0.01273    0.00132
C14   1    0.182721    0.931459    0.017748    11.00000    0.05263    0.06506 =
         0.04839    0.00921    0.00764   -0.01649
AFIX  43
H14A  2    0.194366    0.942176    0.066188    11.00000   -1.20000
AFIX   0
C15   1    0.193156    0.962104   -0.040015    11.00000    0.06197    0.07300 =
         0.05888    0.01449    0.01763   -0.01326
AFIX  43
H15A  2    0.212382    0.993030   -0.031041    11.00000   -1.20000
AFIX   0
C16   1    0.176463    0.949174   -0.110723    11.00000    0.06361    0.05666 =
         0.05691    0.01829    0.02720   -0.00050
C17   1    0.147654    0.906428   -0.122879    11.00000    0.07241    0.07474 =
         0.04446    0.01594    0.02076   -0.00011
AFIX  43
H17A  2    0.134978    0.899989   -0.171284    11.00000   -1.20000
AFIX   0
C18   1    0.137115    0.873147   -0.065910    11.00000    0.05294    0.06431 =
         0.04147    0.01014    0.00898   -0.00876
AFIX  43
H18A  2    0.117753    0.842636   -0.075359    11.00000   -1.20000
AFIX   0
C19   1    0.188766    0.977785   -0.171898    11.00000    0.06922    0.06964 =
         0.07333    0.03242    0.03256    0.01247
C20   1    0.201226    0.994934   -0.220957    11.00000    0.07797    0.09400 =
         0.08254    0.04898    0.03909    0.01992
AFIX 163
H20   2    0.211191    1.008648   -0.260192    11.00000   -1.20000
AFIX   0
C21   1    0.209054    0.763892    0.250533    11.00000    0.03504    0.05501 =
         0.02106   -0.01461    0.00380   -0.00608
C22   1    0.231489    0.821450    0.254904    11.00000    0.05891    0.06140 =
         0.03450   -0.00896    0.00847   -0.00110
AFIX  43
H22A  2    0.224782    0.865968    0.229160    11.00000   -1.20000
AFIX   0
C23   1    0.263982    0.814477    0.297002    11.00000    0.04734    0.12024 =
         0.03973   -0.02467    0.00704   -0.01412
AFIX  43
H23A  2    0.279476    0.853874    0.298984    11.00000   -1.20000
AFIX   0
C24   1    0.273601    0.751321    0.335334    11.00000    0.04232    0.10963 =
         0.03040   -0.00989   -0.00463   -0.00044
AFIX  43
H24A  2    0.295682    0.746760    0.364297    11.00000   -1.20000
AFIX   0
C25   1    0.251403    0.694998    0.331823    11.00000    0.04277    0.09362 =
         0.04056   -0.00433    0.00705    0.00012
AFIX  43
H25A  2    0.257904    0.651312    0.359192    11.00000   -1.20000
AFIX   0
C26   1    0.218956    0.700812    0.288110    11.00000    0.04732    0.06901 =
         0.02950   -0.00720    0.00175    0.00211
AFIX  43
H26A  2    0.203855    0.660494    0.284775    11.00000   -1.20000
AFIX   0
C27   1    0.061238    0.727651    0.043260    11.00000    0.03636    0.04818 =
         0.02625    0.00705    0.00441   -0.00142
C28   1    0.030542    0.718438    0.062327    11.00000    0.03864    0.08339 =
         0.03552    0.00370    0.01444   -0.00205
AFIX  43
H28A  2    0.029096    0.721648    0.112023    11.00000   -1.20000
AFIX   0
C29   1    0.002397    0.704741    0.009514    11.00000    0.03279    0.10641 =
         0.04737    0.00195    0.00858   -0.01165
AFIX  43
H29A  2   -0.018658    0.699533    0.022576    11.00000   -1.20000
AFIX   0
C30   1    0.004366    0.698454   -0.062405    11.00000    0.04159    0.10031 =
         0.04732   -0.00448    0.00075   -0.00347
AFIX  43
H30A  2   -0.015355    0.689608   -0.098847    11.00000   -1.20000
AFIX   0
C31   1    0.034934    0.704966   -0.081773    11.00000    0.04406    0.09223 =
         0.03612   -0.00046    0.01394   -0.00035
AFIX  43
H31A  2    0.036339    0.700193   -0.131379    11.00000   -1.20000
AFIX   0
C32   1    0.063457    0.718465   -0.028544    11.00000    0.03472    0.07663 =
         0.03030    0.00307    0.00799   -0.00987
AFIX  43
H32A  2    0.084649    0.721440   -0.041344    11.00000   -1.20000
AFIX   0
C33   1    0.140586    0.488981    0.129278    11.00000    0.04086    0.05697 =
         0.03322   -0.00647    0.01343   -0.00605
AFIX  23
H33A  2    0.147515    0.491402    0.183135    11.00000   -1.20000
H33B  2    0.126405    0.444634    0.116305    11.00000   -1.20000
AFIX   0
C34   1    0.195981    0.537763    0.125051    11.00000    0.03871    0.05363 =
         0.04695   -0.01222    0.00895    0.00161
AFIX  23
H34A  2    0.216430    0.525127    0.107531    11.00000   -1.20000
H34B  2    0.201761    0.537496    0.179061    11.00000   -1.20000
AFIX   0
C35   1    0.175795    0.419794    0.060845    11.00000    0.03801    0.05834 =
         0.02359   -0.00033    0.00880   -0.00340
C36   1    0.205868    0.408240    0.037989    11.00000    0.04786    0.05094 =
         0.03294   -0.01020    0.00420   -0.00606
AFIX  43
H36A  2    0.222751    0.445145    0.047906    11.00000   -1.20000
AFIX   0
C37   1    0.211773    0.345217    0.001651    11.00000    0.03923    0.07492 =
         0.03603   -0.00694    0.01174   -0.00096
AFIX  43
H37A  2    0.232564    0.339353   -0.012455    11.00000   -1.20000
AFIX   0
C38   1    0.187544    0.290056   -0.014580    11.00000    0.03921    0.05922 =
         0.02605   -0.00130    0.00085    0.00463
C39   1    0.157256    0.301568    0.004688    11.00000    0.04273    0.05860 =
         0.05269   -0.01498    0.01503   -0.00372
AFIX  43
H39A  2    0.140027    0.265562   -0.006918    11.00000   -1.20000
AFIX   0
C40   1    0.151906    0.365420    0.040873    11.00000    0.03125    0.08591 =
         0.04926   -0.01574    0.01769    0.00387
AFIX  43
H40A  2    0.130650    0.372199    0.052600    11.00000   -1.20000
AFIX   0
C41   1    0.194265    0.222643   -0.048138    11.00000    0.05478    0.05253 =
         0.02594    0.00415    0.00603    0.01218
C42   1    0.200145    0.166091   -0.073403    11.00000    0.05728    0.07743 =
         0.05030   -0.00775    0.00236    0.00784
AFIX 163
H42   2    0.204892    0.120430   -0.093802    11.00000   -1.20000
AFIX   0
C43   1    0.110451    0.564088   -0.005314    11.00000    0.03573    0.06880 =
         0.01789   -0.01168    0.00563   -0.00798
AFIX  23
H43A  2    0.117326    0.514086   -0.017369    11.00000   -1.20000
H43B  2    0.086535    0.570798   -0.029232    11.00000   -1.20000
AFIX   0
C44   1    0.167014    0.611543   -0.005969    11.00000    0.03259    0.08274 =
         0.01857   -0.00667    0.00799   -0.01656
AFIX  23
H44A  2    0.178585    0.645918   -0.033208    11.00000   -1.20000
H44B  2    0.173589    0.560783   -0.016327    11.00000   -1.20000
AFIX   0
C45   1    0.120273    0.633296   -0.110170    11.00000    0.03050    0.06125 =
         0.02871   -0.01085    0.00895   -0.00123
C46   1    0.133593    0.693820   -0.138793    11.00000    0.03436    0.07508 =
         0.02543   -0.00854    0.00546   -0.01601
AFIX  43
H46A  2    0.149363    0.724319   -0.107404    11.00000   -1.20000
AFIX   0
C47   1    0.124323    0.710648   -0.212374    11.00000    0.04630    0.06927 =
         0.02912    0.00016    0.01791   -0.00742
AFIX  43
H47A  2    0.134257    0.751473   -0.231299    11.00000   -1.20000
AFIX   0
C48   1    0.100541    0.667964   -0.258516    11.00000    0.04015    0.07863 =
         0.01797    0.00215    0.01115    0.00058
C49   1    0.086619    0.609368   -0.229867    11.00000    0.04651    0.07700 =
         0.02418   -0.01190    0.00470   -0.00608
AFIX  43
H49A  2    0.070007    0.580563   -0.261031    11.00000   -1.20000
AFIX   0
C50   1    0.096171    0.590912   -0.156292    11.00000    0.04081    0.06491 =
         0.02290    0.00162    0.00850   -0.00250
AFIX  43
H50A  2    0.086326    0.549743   -0.137717    11.00000   -1.20000
AFIX   0
C51   1    0.090967    0.685971   -0.335086    11.00000    0.04765    0.07145 =
         0.03319   -0.00185    0.00900    0.00706
C52   1    0.083960    0.701568   -0.397144    11.00000    0.04311    0.13488 =
         0.02967   -0.00018    0.00698    0.00492
AFIX 163
H52   2    0.078283    0.714206   -0.447428    11.00000   -1.20000
AFIX   0
C53   1    0.075403    0.551162    0.113499    11.00000    0.02644    0.05134 =
         0.02554    0.00642    0.00704   -0.00185
C54   1    0.065253    0.583370    0.173270    11.00000    0.03656    0.06400 =
         0.02378    0.00210    0.00671   -0.00049
AFIX  43
H54A  2    0.079642    0.617140    0.203830    11.00000   -1.20000
AFIX   0
C55   1    0.034747    0.566261    0.187566    11.00000    0.04229    0.07271 =
         0.03267    0.00334    0.01668    0.00371
AFIX  43
H55A  2    0.028088    0.588434    0.227977    11.00000   -1.20000
AFIX   0
C56   1    0.013885    0.518001    0.144716    11.00000    0.04211    0.08721 =
         0.04590    0.00830    0.01442   -0.00461
AFIX  43
H56A  2   -0.007393    0.507035    0.154676    11.00000   -1.20000
AFIX   0
C57   1    0.023814    0.484482    0.085873    11.00000    0.05136    0.08214 =
         0.04518   -0.00643    0.00942   -0.01972
AFIX  43
H57A  2    0.009312    0.450036    0.056509    11.00000   -1.20000
AFIX   0
C58   1    0.054118    0.500551    0.069936    11.00000    0.04030    0.07611 =
         0.02632   -0.00435    0.01047   -0.00935
AFIX  43
H58A  2    0.060633    0.477597    0.029735    11.00000   -1.20000
AFIX   0
C59   1    0.219502    0.682580    0.099117    11.00000    0.03825    0.04827 =
         0.01896   -0.00234    0.01226    0.00137
C60   1    0.249442    0.660724    0.144857    11.00000    0.03983    0.04147 =
         0.04159   -0.00657    0.00998   -0.00065
AFIX  43
H60A  2    0.251101    0.614466    0.169134    11.00000   -1.20000
AFIX   0
C61   1    0.276881    0.707721    0.154426    11.00000    0.03945    0.06984 =
         0.04140   -0.01358    0.00789   -0.00182
AFIX  43
H61A  2    0.297331    0.693573    0.186214    11.00000   -1.20000
AFIX   0
C62   1    0.275080    0.772441    0.119800    11.00000    0.04009    0.06806 =
         0.04515   -0.01278    0.01401   -0.01391
AFIX  43
H62A  2    0.294172    0.803717    0.127222    11.00000   -1.20000
AFIX   0
C63   1    0.245287    0.794403    0.072739    11.00000    0.05448    0.06810 =
         0.03039   -0.01065    0.02527   -0.01404
AFIX  43
H63A  2    0.243947    0.840537    0.048297    11.00000   -1.20000
AFIX   0
C64   1    0.217857    0.748220    0.062250    11.00000    0.03419    0.06354 =
         0.02873   -0.00989    0.01204   -0.00521
AFIX  43
H64A  2    0.197681    0.761964    0.029260    11.00000   -1.20000
AFIX   0
C65   1    0.145959    0.598203    0.294747    11.00000    0.03170    0.05441 =
         0.02596   -0.00154    0.00608   -0.00296
 
C66   1    0.148874    0.559136    0.363718    11.00000    0.05641    0.08204 =
         0.02509    0.00681    0.00948    0.00322
AFIX 137
H66A  2    0.129565    0.571040    0.384657    11.00000   -1.50000
H66B  2    0.169559    0.574236    0.397668    11.00000   -1.50000
H66C  2    0.149457    0.505881    0.355177    11.00000   -1.50000
AFIX   0
F1    7    0.243621    0.959577    0.163241    11.00000    0.07152    0.11018 =
         0.06964   -0.02024    0.03660   -0.02335
PART 1
F2    7    0.277731    0.961395    0.082761    31.00000    0.11248    0.10042 =
         0.05168   -0.01884    0.04762   -0.05245
F3    7    0.300650    0.937231    0.200560    31.00000    0.07566    0.13558 =
         0.08164    0.01135    0.01073   -0.00259
F4    7    0.283283    1.049084    0.163757    31.00000    0.09453    0.07298 =
         0.20847   -0.09095    0.08898   -0.04854
PART 2
SAME F2 > F4
F2A   7    0.257931    1.035842    0.083988   -31.00000    0.24106    0.10605 =
         0.06580   -0.00234    0.02974   -0.05223
F3A   7    0.286774    1.023910    0.199229   -31.00000    0.11567    0.18497 =
         0.07290   -0.04069    0.03446   -0.06325
F4A   7    0.286936    0.934026    0.116923   -31.00000    0.18527    0.11596 =
         0.23577   -0.07599    0.18398   -0.07337
PART 0
F5    7    0.089318    0.674080    0.335115    11.00000    0.09021    0.10833 =
         0.04570    0.01872    0.04045    0.02241
F6    7    0.074637    0.589676    0.410633    11.00000    0.08266    0.11314 =
         0.11217    0.05215    0.04061    0.02130
F7    7    0.035455    0.664025    0.343890    11.00000    0.05972    0.14429 =
         0.05740   -0.01976   -0.00996    0.01119
F8    7    0.073330    0.711035    0.435916    11.00000    0.06394    0.16672 =
         0.03843   -0.02620    0.01737   -0.00458
N1    3    0.111408    0.839985    0.228086    11.00000    0.03803    0.06331 =
         0.05246   -0.01380    0.01155    0.00819
N2    3    0.146249    0.843870    0.064668    11.00000    0.04156    0.05888 =
         0.03388    0.00664    0.00719   -0.00631
N3    3    0.169996    0.482617    0.098869    11.00000    0.03886    0.04735 =
         0.04302   -0.01109    0.01872   -0.00175
N4    3    0.130770    0.619464   -0.033020    11.00000    0.03234    0.07743 =
         0.01234    0.00056    0.00820   -0.01311
N5    3    0.143575    0.627994    0.241005    11.00000    0.03725    0.05498 =
         0.02145   -0.00099    0.00288   -0.00161
NI1   5    0.141334    0.673387    0.142409    11.00000    0.03270    0.05210 =
         0.01787   -0.00130    0.00682   -0.00183
P1    4    0.166743    0.772489    0.195511    11.00000    0.03601    0.05384 =
         0.02519   -0.00475    0.00594   -0.00195
P2    4    0.099645    0.752025    0.108762    11.00000    0.03429    0.05462 =
         0.02684    0.00130    0.00805   -0.00064
P3    4    0.115721    0.572731    0.094828    11.00000    0.03502    0.05486 =
         0.01997   -0.00305    0.00974   -0.00381
P4    4    0.181583    0.629649    0.092573    11.00000    0.03524    0.05443 =
         0.01939   -0.00381    0.00766   -0.00295
HKLF 4
 
REM  try in C2/c
REM R1 =  0.0759 for   6314 Fo > 4sig(Fo)  and  0.1677 for all  13981 data
REM    817 parameters refined using     67 restraints
 
END  
     
WGHT      0.1048      0.0000 
REM Highest difference peak  0.615,  deepest hole -0.539,  1-sigma level  0.110
Q1    1   0.1186  0.6985  0.1263  11.00000  0.05    0.62
Q2    1   0.0051  1.0426  0.3326  11.00000  0.05    0.47
Q3    1   0.0075  1.0221  0.4489  11.00000  0.05    0.47
Q4    1   0.1518  0.7254  0.1485  11.00000  0.05    0.46
Q5    1   0.0055  1.0389  0.2241  11.00000  0.05    0.46
Q6    1   0.0105  1.0592  0.1734  11.00000  0.05    0.45
Q7    1   0.0594  1.0697  0.2356  11.00000  0.05    0.45
Q8    1  -0.0058  1.0277  0.5077  11.00000  0.05    0.45
Q9    1   0.0148  1.0764  0.5049  11.00000  0.05    0.41
Q10   1   0.0232  1.0481  0.1877  11.00000  0.05    0.41
Q11   1   0.0396  1.1242  0.3297  11.00000  0.05    0.41
Q12   1   0.0597  1.0819  0.2959  11.00000  0.05    0.41
Q13   1   0.0324  1.0656  0.2310  11.00000  0.05    0.41
Q14   1   0.1341  0.6155  0.1278  11.00000  0.05    0.40
Q15   1   0.0042  1.2056  0.4079  11.00000  0.05    0.39
Q16   1   0.1196  0.6422  0.1213  11.00000  0.05    0.39
Q17   1   0.0397  0.9747  0.4524  11.00000  0.05    0.39
Q18   1   0.0293  1.0178  0.2860  11.00000  0.05    0.38
Q19   1   0.0128  1.0247  0.5447  11.00000  0.05    0.38
Q20   1   0.0325  0.9926  0.4910  11.00000  0.05    0.38
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetontrile and diethyl ether'
