# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 1407778'
_audit_update_record             
;
2015-06-19 deposited with the CCDC.
2015-07-23 downloaded from the CCDC.
;

_audit_creation_date             2015-06-18T22:17:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C47 H76 F6 Ni2 O P4'
_chemical_formula_sum            'C47 H76 F6 Ni2 O P4'
_chemical_formula_weight         1012.37

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.9031(5)
_cell_length_b                   22.0459(6)
_cell_length_c                   15.6218(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.964(3)
_cell_angle_gamma                90
_cell_volume                     5069.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    13147
_cell_measurement_theta_min      3.3691
_cell_measurement_theta_max      25.9998

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

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_F_000             2144
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -26 12 0.0881
0 26 -12 0.1395
-20 6 9 0.1702
20 -6 -9 0.1702
5 23 13 0.0516
-5 -23 -13 0.0516
8 -6 18 0.0676
-5 26 -10 0.1478

_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.924
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_T_max  0.909
_shelx_estimated_absorpt_T_min   0.726
_shelx_estimated_absorpt_T_max   0.913

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

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4685
_diffrn_orient_matrix_ub_11      -0.0435615
_diffrn_orient_matrix_ub_12      -0.0029513
_diffrn_orient_matrix_ub_13      0.0124068
_diffrn_orient_matrix_ub_21      -0.0152687
_diffrn_orient_matrix_ub_22      -0.0162314
_diffrn_orient_matrix_ub_23      -0.0387569
_diffrn_orient_matrix_ub_31      0.0136537
_diffrn_orient_matrix_ub_32      -0.0276113
_diffrn_orient_matrix_ub_33      0.021493
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.1151
_diffrn_reflns_number            41452
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.376
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             10339
_reflns_number_gt                8324
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'

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

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0271P)²+1.8386P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10339
_refine_ls_number_parameters     557
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0794
_refine_ls_wR_factor_gt          0.0707
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.51
_refine_diff_density_rms         0.066

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
P P 0.1023 0.0942 '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'

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.49886(13) 0.70825(9) 0.13399(16) 0.0207(5) Uani 1 1 d . . . . .
C2 C 0.49175(15) 0.68115(10) 0.05207(17) 0.0276(6) Uani 1 1 d . . . . .
H2 H 0.5356 0.6517 0.0421 0.033 Uiso 1 1 calc R U . . .
C3 C 0.42281(17) 0.69587(12) -0.01497(19) 0.0393(7) Uani 1 1 d . . . . .
H3 H 0.4202 0.6769 -0.0699 0.047 Uiso 1 1 calc R U . . .
C4 C 0.35785(18) 0.73820(12) -0.0017(2) 0.0474(9) Uani 1 1 d . . . . .
H4 H 0.3103 0.7482 -0.0475 0.057 Uiso 1 1 calc R U . . .
C5 C 0.36214(16) 0.76564(11) 0.0771(2) 0.0393(7) Uani 1 1 d . . . . .
H5 H 0.3174 0.7947 0.0859 0.047 Uiso 1 1 calc R U . . .
C6 C 0.43174(14) 0.75152(10) 0.14497(18) 0.0272(6) Uani 1 1 d . . . . .
C7 C 0.97661(14) 0.60239(9) 0.24186(16) 0.0195(5) Uani 1 1 d . . . . .
C8 C 0.97950(14) 0.59166(9) 0.15398(17) 0.0249(5) Uani 1 1 d . . . . .
H8 H 0.9376 0.6125 0.112 0.03 Uiso 1 1 calc R U . . .
C9 C 1.04074(15) 0.55199(10) 0.12555(19) 0.0319(6) Uani 1 1 d . . . . .
H9 H 1.0397 0.5456 0.0652 0.038 Uiso 1 1 calc R U . . .
C10 C 1.10328(15) 0.52173(10) 0.1850(2) 0.0344(7) Uani 1 1 d . . . . .
H10 H 1.1458 0.4946 0.1661 0.041 Uiso 1 1 calc R U . . .
C11 C 1.10310(15) 0.53142(10) 0.27208(19) 0.0312(6) Uani 1 1 d . . . . .
H11 H 1.1461 0.5108 0.3132 0.037 Uiso 1 1 calc R U . . .
C12 C 1.04135(14) 0.57077(9) 0.30137(17) 0.0237(5) Uani 1 1 d . . . . .
C13 C 0.43278(15) 0.78381(10) 0.2283(2) 0.0340(7) Uani 1 1 d . . . . .
C14 C 1.04559(16) 0.57835(11) 0.39621(19) 0.0340(6) Uani 1 1 d . . . . .
C15 C 0.57255(13) 0.69067(8) 0.20412(15) 0.0173(5) Uani 1 1 d . . . . .
H15 H 0.5795 0.7176 0.2563 0.021 Uiso 1 1 calc R U . . .
C16 C 0.65581(13) 0.66484(8) 0.18518(15) 0.0158(4) Uani 1 1 d . . . . .
H16 H 0.6629 0.6618 0.1227 0.019 Uiso 1 1 calc R U . . .
C17 C 0.74001(13) 0.66888(8) 0.24877(15) 0.0150(4) Uani 1 1 d . . . . .
C18 C 0.82403(13) 0.65568(8) 0.21328(15) 0.0161(4) Uani 1 1 d . . . . .
H18 H 0.8158 0.6347 0.1559 0.019 Uiso 1 1 calc R U . . .
C19 C 0.90868(13) 0.64380(8) 0.26955(15) 0.0172(5) Uani 1 1 d . . . . .
H19 H 0.9031 0.6408 0.3324 0.021 Uiso 1 1 calc R U . . .
C20 C 0.72160(14) 0.82645(9) 0.18813(16) 0.0229(5) Uani 1 1 d . . . . .
H20 H 0.6769 0.7929 0.1724 0.027 Uiso 1 1 calc R U . . .
C21 C 0.73292(16) 0.83337(10) 0.28634(17) 0.0292(6) Uani 1 1 d . . . . .
H21A H 0.7726 0.868 0.3043 0.044 Uiso 1 1 calc R U . . .
H21B H 0.7601 0.7964 0.314 0.044 Uiso 1 1 calc R U . . .
H21C H 0.6734 0.8401 0.3039 0.044 Uiso 1 1 calc R U . . .
C22 C 0.68014(16) 0.88339(10) 0.14196(19) 0.0351(6) Uani 1 1 d . . . . .
H22A H 0.6206 0.8912 0.1589 0.053 Uiso 1 1 calc R U . . .
H22B H 0.673 0.8773 0.0791 0.053 Uiso 1 1 calc R U . . .
H22C H 0.7203 0.9181 0.1582 0.053 Uiso 1 1 calc R U . . .
C23 C 0.80182(14) 0.79609(10) 0.03470(16) 0.0234(5) Uani 1 1 d . . . . .
H23 H 0.7787 0.8364 0.0116 0.028 Uiso 1 1 calc R U . . .
C24 C 0.72847(16) 0.74882(10) 0.00632(17) 0.0303(6) Uani 1 1 d . . . . .
H24A H 0.7128 0.7493 -0.057 0.045 Uiso 1 1 calc R U . . .
H24B H 0.6743 0.7583 0.0323 0.045 Uiso 1 1 calc R U . . .
H24C H 0.7511 0.7085 0.0254 0.045 Uiso 1 1 calc R U . . .
C25 C 0.88792(17) 0.78156(12) -0.00281(18) 0.0365(6) Uani 1 1 d . . . . .
H25A H 0.915 0.7441 0.0234 0.055 Uiso 1 1 calc R U . . .
H25B H 0.9313 0.815 0.0098 0.055 Uiso 1 1 calc R U . . .
H25C H 0.8727 0.7762 -0.0657 0.055 Uiso 1 1 calc R U . . .
C26 C 1.13209(15) 0.75962(11) 0.22606(19) 0.0321(6) Uani 1 1 d . . . . .
H26 H 1.1738 0.7954 0.2314 0.039 Uiso 1 1 calc R U . . .
C27 C 1.12051(17) 0.73703(12) 0.1327(2) 0.0417(7) Uani 1 1 d . . . . .
H27A H 1.1794 0.7237 0.1191 0.063 Uiso 1 1 calc R U . . .
H27B H 1.0969 0.77 0.0934 0.063 Uiso 1 1 calc R U . . .
H27C H 1.0778 0.7029 0.1255 0.063 Uiso 1 1 calc R U . . .
C28 C 1.17544(16) 0.71029(11) 0.2879(2) 0.0392(7) Uani 1 1 d . . . . .
H28A H 1.1425 0.6721 0.2751 0.059 Uiso 1 1 calc R U . . .
H28B H 1.1726 0.7224 0.3478 0.059 Uiso 1 1 calc R U . . .
H28C H 1.239 0.7048 0.2805 0.059 Uiso 1 1 calc R U . . .
C29 C 1.05315(16) 0.81103(10) 0.36923(17) 0.0315(6) Uani 1 1 d . . . . .
H29 H 1.0617 0.7742 0.4069 0.038 Uiso 1 1 calc R U . . .
C30 C 0.97494(18) 0.84713(12) 0.39665(19) 0.0404(7) Uani 1 1 d . . . . .
H30A H 0.9882 0.8556 0.4589 0.061 Uiso 1 1 calc R U . . .
H30B H 0.9187 0.8235 0.3841 0.061 Uiso 1 1 calc R U . . .
H30C H 0.9678 0.8855 0.3646 0.061 Uiso 1 1 calc R U . . .
C31 C 1.14099(18) 0.84816(12) 0.3884(2) 0.0452(8) Uani 1 1 d . . . . .
H31A H 1.1339 0.886 0.3553 0.068 Uiso 1 1 calc R U . . .
H31B H 1.1914 0.8247 0.3719 0.068 Uiso 1 1 calc R U . . .
H31C H 1.1537 0.8575 0.4505 0.068 Uiso 1 1 calc R U . . .
C32 C 1.00157(15) 0.85535(10) 0.19229(17) 0.0276(6) Uani 1 1 d . . . . .
H32A H 1.0339 0.8891 0.2257 0.033 Uiso 1 1 calc R U . . .
H32B H 1.0269 0.8511 0.1376 0.033 Uiso 1 1 calc R U . . .
C33 C 0.90061(14) 0.87086(9) 0.17101(17) 0.0255(5) Uani 1 1 d . . . . .
H33A H 0.8902 0.8963 0.1181 0.031 Uiso 1 1 calc R U . . .
H33B H 0.8825 0.8947 0.2192 0.031 Uiso 1 1 calc R U . . .
C34 C 0.35862(14) 0.54912(10) 0.22021(16) 0.0247(5) Uani 1 1 d . . . . .
H34 H 0.3143 0.5375 0.2592 0.03 Uiso 1 1 calc R U . . .
C35 C 0.32045(16) 0.60369(11) 0.16647(19) 0.0355(6) Uani 1 1 d . . . . .
H35A H 0.3595 0.6129 0.1231 0.053 Uiso 1 1 calc R U . . .
H35B H 0.3184 0.6388 0.2046 0.053 Uiso 1 1 calc R U . . .
H35C H 0.259 0.5944 0.1372 0.053 Uiso 1 1 calc R U . . .
C36 C 0.36909(17) 0.49577(11) 0.16084(18) 0.0352(6) Uani 1 1 d . . . . .
H36A H 0.3108 0.4876 0.1241 0.053 Uiso 1 1 calc R U . . .
H36B H 0.3882 0.4598 0.1959 0.053 Uiso 1 1 calc R U . . .
H36C H 0.415 0.5055 0.1243 0.053 Uiso 1 1 calc R U . . .
C37 C 0.43046(14) 0.61529(10) 0.37714(16) 0.0234(5) Uani 1 1 d . . . . .
H37 H 0.397 0.6513 0.3495 0.028 Uiso 1 1 calc R U . . .
C38 C 0.36616(18) 0.58265(11) 0.42949(19) 0.0375(6) Uani 1 1 d . . . . .
H38A H 0.3961 0.5463 0.4565 0.056 Uiso 1 1 calc R U . . .
H38B H 0.3106 0.571 0.3909 0.056 Uiso 1 1 calc R U . . .
H38C H 0.3507 0.6099 0.4746 0.056 Uiso 1 1 calc R U . . .
C39 C 0.51391(16) 0.63931(11) 0.43700(17) 0.0322(6) Uani 1 1 d . . . . .
H39A H 0.4948 0.6689 0.4774 0.048 Uiso 1 1 calc R U . . .
H39B H 0.555 0.6589 0.4023 0.048 Uiso 1 1 calc R U . . .
H39C H 0.5454 0.6055 0.4697 0.048 Uiso 1 1 calc R U . . .
C40 C 0.67752(15) 0.47320(9) 0.15482(16) 0.0239(5) Uani 1 1 d . . . . .
H40 H 0.6976 0.4316 0.1748 0.029 Uiso 1 1 calc R U . . .
C41 C 0.59518(17) 0.46746(11) 0.08414(18) 0.0358(6) Uani 1 1 d . . . . .
H41A H 0.5735 0.508 0.0652 0.054 Uiso 1 1 calc R U . . .
H41B H 0.5468 0.4455 0.1069 0.054 Uiso 1 1 calc R U . . .
H41C H 0.6122 0.4452 0.0348 0.054 Uiso 1 1 calc R U . . .
C42 C 0.75510(17) 0.50397(10) 0.11793(17) 0.0310(6) Uani 1 1 d . . . . .
H42A H 0.7695 0.4805 0.0686 0.046 Uiso 1 1 calc R U . . .
H42B H 0.8088 0.5061 0.1628 0.046 Uiso 1 1 calc R U . . .
H42C H 0.7367 0.5451 0.0988 0.046 Uiso 1 1 calc R U . . .
C43 C 0.75553(14) 0.51596(9) 0.32780(15) 0.0202(5) Uani 1 1 d . . . . .
H43 H 0.7988 0.5437 0.3043 0.024 Uiso 1 1 calc R U . . .
C44 C 0.73896(15) 0.54272(10) 0.41407(15) 0.0241(5) Uani 1 1 d . . . . .
H44A H 0.6999 0.5154 0.4412 0.036 Uiso 1 1 calc R U . . .
H44B H 0.7092 0.5823 0.404 0.036 Uiso 1 1 calc R U . . .
H44C H 0.7971 0.5477 0.4524 0.036 Uiso 1 1 calc R U . . .
C45 C 0.80237(16) 0.45396(10) 0.34119(18) 0.0327(6) Uani 1 1 d . . . . .
H45A H 0.8599 0.4583 0.3807 0.049 Uiso 1 1 calc R U . . .
H45B H 0.8143 0.4384 0.2853 0.049 Uiso 1 1 calc R U . . .
H45C H 0.7628 0.4256 0.3661 0.049 Uiso 1 1 calc R U . . .
C46 C 0.57315(15) 0.46390(9) 0.29718(16) 0.0240(5) Uani 1 1 d . . . . .
H46A H 0.5377 0.4392 0.2508 0.029 Uiso 1 1 calc R U . . .
H46B H 0.6104 0.436 0.3379 0.029 Uiso 1 1 calc R U . . .
C47 C 0.50781(15) 0.49912(9) 0.34571(16) 0.0231(5) Uani 1 1 d . . . . .
H47A H 0.5391 0.5091 0.4047 0.028 Uiso 1 1 calc R U . . .
H47B H 0.4549 0.4732 0.3516 0.028 Uiso 1 1 calc R U . . .
O7 O 0.73972(9) 0.68224(6) 0.32542(10) 0.0199(3) Uani 1 1 d . . . . .
Ni1 Ni 0.90221(2) 0.72821(2) 0.22327(2) 0.01583(7) Uani 1 1 d . . . . .
Ni2 Ni 0.58006(2) 0.60246(2) 0.23010(2) 0.01469(7) Uani 1 1 d . . . . .
P1 P 0.82883(4) 0.80192(2) 0.15349(4) 0.01811(13) Uani 1 1 d . . . . .
P2 P 1.02211(4) 0.78406(2) 0.25582(4) 0.02247(14) Uani 1 1 d . . . . .
P3 P 0.46754(4) 0.57000(2) 0.28884(4) 0.01874(13) Uani 1 1 d . . . . .
P4 P 0.64874(4) 0.51623(2) 0.24875(4) 0.01766(13) Uani 1 1 d . . . . .
F1 F 0.43179(10) 0.74643(6) 0.29632(11) 0.0405(4) Uani 1 1 d . . . . .
F2 F 0.50621(9) 0.81954(6) 0.24999(11) 0.0391(4) Uani 1 1 d . . . . .
F3 F 0.36056(9) 0.82074(6) 0.22909(12) 0.0489(5) Uani 1 1 d . . . . .
F4 F 1.11334(10) 0.54614(8) 0.44222(11) 0.0573(5) Uani 1 1 d . . . . .
F5 F 1.05998(9) 0.63612(7) 0.42360(10) 0.0398(4) Uani 1 1 d . . . . .
F6 F 0.96961(9) 0.56093(7) 0.42589(11) 0.0445(4) Uani 1 1 d . . . . .



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

_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
C1 C2 1.401(3) . ?
C1 C6 1.412(3) . ?
C1 C15 1.477(3) . ?
C2 C3 1.386(3) . ?
C2 H2 0.95 . ?
C3 C4 1.383(4) . ?
C3 H3 0.95 . ?
C4 C5 1.364(4) . ?
C4 H4 0.95 . ?
C5 C6 1.398(3) . ?
C5 H5 0.95 . ?
C6 C13 1.482(4) . ?
C7 C8 1.400(3) . ?
C7 C12 1.415(3) . ?
C7 C19 1.477(3) . ?
C8 C9 1.386(3) . ?
C8 H8 0.95 . ?
C9 C10 1.381(4) . ?
C9 H9 0.95 . ?
C10 C11 1.378(4) . ?
C10 H10 0.95 . ?
C11 C12 1.393(3) . ?
C11 H11 0.95 . ?
C12 C14 1.483(4) . ?
C13 F1 1.346(3) . ?
C13 F2 1.348(3) . ?
C13 F3 1.351(3) . ?
C14 F6 1.345(3) . ?
C14 F4 1.347(3) . ?
C14 F5 1.350(3) . ?
C15 C16 1.437(3) . ?
C15 Ni2 1.9860(19) . ?
C15 H15 1 . ?
C16 C17 1.477(3) . ?
C16 Ni2 1.9760(19) . ?
C16 H16 1 . ?
C17 O7 1.234(3) . ?
C17 C18 1.475(3) . ?
C18 C19 1.445(3) . ?
C18 Ni1 1.9703(18) . ?
C18 H18 1 . ?
C19 Ni1 1.9933(19) . ?
C19 H19 1 . ?
C20 C21 1.525(4) . ?
C20 C22 1.529(3) . ?
C20 P1 1.846(2) . ?
C20 H20 1 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 C25 1.525(3) . ?
C23 C24 1.525(3) . ?
C23 P1 1.841(2) . ?
C23 H23 1 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 C27 1.526(4) . ?
C26 C28 1.529(3) . ?
C26 P2 1.852(2) . ?
C26 H26 1 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 C30 1.527(4) . ?
C29 C31 1.533(3) . ?
C29 P2 1.858(3) . ?
C29 H29 1 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 C33 1.528(3) . ?
C32 P2 1.858(2) . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C33 P1 1.854(2) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 C36 1.521(3) . ?
C34 C35 1.525(3) . ?
C34 P3 1.858(2) . ?
C34 H34 1 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 C39 1.529(3) . ?
C37 C38 1.533(3) . ?
C37 P3 1.855(2) . ?
C37 H37 1 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 C41 1.523(3) . ?
C40 C42 1.529(3) . ?
C40 P4 1.853(2) . ?
C40 H40 1 . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43 C44 1.526(3) . ?
C43 C45 1.534(3) . ?
C43 P4 1.856(2) . ?
C43 H43 1 . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
C46 C47 1.535(3) . ?
C46 P4 1.854(2) . ?
C46 H46A 0.99 . ?
C46 H46B 0.99 . ?
C47 P3 1.851(2) . ?
C47 H47A 0.99 . ?
C47 H47B 0.99 . ?
Ni1 P1 2.1572(6) . ?
Ni1 P2 2.1644(6) . ?
Ni2 P3 2.1554(6) . ?
Ni2 P4 2.1572(6) . ?

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
C2 C1 C6 116.4(2) . . ?
C2 C1 C15 120.5(2) . . ?
C6 C1 C15 123.1(2) . . ?
C3 C2 C1 122.1(2) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3 120 . . ?
C2 C3 H3 120 . . ?
C5 C4 C3 119.9(2) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.7(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 120.9(3) . . ?
C5 C6 C13 117.7(2) . . ?
C1 C6 C13 121.4(2) . . ?
C8 C7 C12 116.0(2) . . ?
C8 C7 C19 121.24(19) . . ?
C12 C7 C19 122.7(2) . . ?
C9 C8 C7 122.9(2) . . ?
C9 C8 H8 118.6 . . ?
C7 C8 H8 118.6 . . ?
C10 C9 C8 119.9(3) . . ?
C10 C9 H9 120 . . ?
C8 C9 H9 120 . . ?
C11 C10 C9 119.0(2) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C10 C11 C12 121.6(2) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C7 120.6(2) . . ?
C11 C12 C14 118.1(2) . . ?
C7 C12 C14 121.3(2) . . ?
F1 C13 F2 105.6(2) . . ?
F1 C13 F3 104.8(2) . . ?
F2 C13 F3 105.21(17) . . ?
F1 C13 C6 113.54(19) . . ?
F2 C13 C6 113.5(2) . . ?
F3 C13 C6 113.4(2) . . ?
F6 C14 F4 105.5(2) . . ?
F6 C14 F5 105.1(2) . . ?
F4 C14 F5 105.0(2) . . ?
F6 C14 C12 113.9(2) . . ?
F4 C14 C12 112.7(2) . . ?
F5 C14 C12 113.8(2) . . ?
C16 C15 C1 121.2(2) . . ?
C16 C15 Ni2 68.36(10) . . ?
C1 C15 Ni2 114.85(14) . . ?
C16 C15 H15 114.8 . . ?
C1 C15 H15 114.8 . . ?
Ni2 C15 H15 114.8 . . ?
C15 C16 C17 120.5(2) . . ?
C15 C16 Ni2 69.10(11) . . ?
C17 C16 Ni2 106.00(14) . . ?
C15 C16 H16 116.9 . . ?
C17 C16 H16 116.9 . . ?
Ni2 C16 H16 116.9 . . ?
O7 C17 C18 122.92(18) . . ?
O7 C17 C16 122.41(19) . . ?
C18 C17 C16 114.67(19) . . ?
C19 C18 C17 121.3(2) . . ?
C19 C18 Ni1 69.47(11) . . ?
C17 C18 Ni1 109.65(13) . . ?
C19 C18 H18 115.8 . . ?
C17 C18 H18 115.8 . . ?
Ni1 C18 H18 115.8 . . ?
C18 C19 C7 120.5(2) . . ?
C18 C19 Ni1 67.78(10) . . ?
C7 C19 Ni1 117.87(15) . . ?
C18 C19 H19 114.3 . . ?
C7 C19 H19 114.3 . . ?
Ni1 C19 H19 114.3 . . ?
C21 C20 C22 111.45(19) . . ?
C21 C20 P1 111.05(15) . . ?
C22 C20 P1 114.00(17) . . ?
C21 C20 H20 106.6 . . ?
C22 C20 H20 106.6 . . ?
P1 C20 H20 106.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C24 110.6(2) . . ?
C25 C23 P1 109.69(16) . . ?
C24 C23 P1 112.02(16) . . ?
C25 C23 H23 108.1 . . ?
C24 C23 H23 108.1 . . ?
P1 C23 H23 108.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C28 110.2(2) . . ?
C27 C26 P2 111.24(16) . . ?
C28 C26 P2 110.58(18) . . ?
C27 C26 H26 108.2 . . ?
C28 C26 H26 108.2 . . ?
P2 C26 H26 108.2 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C31 109.4(2) . . ?
C30 C29 P2 110.30(17) . . ?
C31 C29 P2 115.8(2) . . ?
C30 C29 H29 107 . . ?
C31 C29 H29 107 . . ?
P2 C29 H29 107 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 P2 112.34(15) . . ?
C33 C32 H32A 109.1 . . ?
P2 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
P2 C32 H32B 109.1 . . ?
H32A C32 H32B 107.9 . . ?
C32 C33 P1 111.99(14) . . ?
C32 C33 H33A 109.2 . . ?
P1 C33 H33A 109.2 . . ?
C32 C33 H33B 109.2 . . ?
P1 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C36 C34 C35 109.8(2) . . ?
C36 C34 P3 112.33(16) . . ?
C35 C34 P3 109.85(15) . . ?
C36 C34 H34 108.2 . . ?
C35 C34 H34 108.2 . . ?
P3 C34 H34 108.2 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C37 C38 110.7(2) . . ?
C39 C37 P3 109.44(15) . . ?
C38 C37 P3 115.31(16) . . ?
C39 C37 H37 107 . . ?
C38 C37 H37 107 . . ?
P3 C37 H37 107 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C42 109.6(2) . . ?
C41 C40 P4 110.91(16) . . ?
C42 C40 P4 110.69(15) . . ?
C41 C40 H40 108.5 . . ?
C42 C40 H40 108.5 . . ?
P4 C40 H40 108.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C45 110.90(19) . . ?
C44 C43 P4 110.26(14) . . ?
C45 C43 P4 114.73(15) . . ?
C44 C43 H43 106.8 . . ?
C45 C43 H43 106.8 . . ?
P4 C43 H43 106.8 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 P4 111.06(14) . . ?
C47 C46 H46A 109.4 . . ?
P4 C46 H46A 109.4 . . ?
C47 C46 H46B 109.4 . . ?
P4 C46 H46B 109.4 . . ?
H46A C46 H46B 108 . . ?
C46 C47 P3 111.92(16) . . ?
C46 C47 H47A 109.2 . . ?
P3 C47 H47A 109.2 . . ?
C46 C47 H47B 109.2 . . ?
P3 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
C18 Ni1 C19 42.75(8) . . ?
C18 Ni1 P1 108.93(6) . . ?
C19 Ni1 P1 151.48(6) . . ?
C18 Ni1 P2 159.50(6) . . ?
C19 Ni1 P2 117.02(6) . . ?
P1 Ni1 P2 91.44(2) . . ?
C16 Ni2 C15 42.54(8) . . ?
C16 Ni2 P3 155.18(6) . . ?
C15 Ni2 P3 112.91(6) . . ?
C16 Ni2 P4 112.08(6) . . ?
C15 Ni2 P4 154.27(6) . . ?
P3 Ni2 P4 91.96(2) . . ?
C23 P1 C20 104.63(11) . . ?
C23 P1 C33 103.68(11) . . ?
C20 P1 C33 102.85(10) . . ?
C23 P1 Ni1 118.08(7) . . ?
C20 P1 Ni1 117.79(8) . . ?
C33 P1 Ni1 107.91(7) . . ?
C26 P2 C29 103.52(12) . . ?
C26 P2 C32 100.99(11) . . ?
C29 P2 C32 103.56(11) . . ?
C26 P2 Ni1 120.40(8) . . ?
C29 P2 Ni1 118.68(8) . . ?
C32 P2 Ni1 107.12(7) . . ?
C47 P3 C37 102.09(11) . . ?
C47 P3 C34 104.87(10) . . ?
C37 P3 C34 103.16(10) . . ?
C47 P3 Ni2 105.61(7) . . ?
C37 P3 Ni2 118.65(7) . . ?
C34 P3 Ni2 120.27(8) . . ?
C40 P4 C46 103.58(10) . . ?
C40 P4 C43 104.18(10) . . ?
C46 P4 C43 103.83(10) . . ?
C40 P4 Ni2 120.52(8) . . ?
C46 P4 Ni2 107.32(7) . . ?
C43 P4 Ni2 115.61(7) . . ?

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
C6 C1 C2 C3 0.1(3) . . . . ?
C15 C1 C2 C3 179.1(2) . . . . ?
C1 C2 C3 C4 -0.5(4) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
C4 C5 C6 C1 -0.5(3) . . . . ?
C4 C5 C6 C13 179.1(2) . . . . ?
C2 C1 C6 C5 0.4(3) . . . . ?
C15 C1 C6 C5 -178.6(2) . . . . ?
C2 C1 C6 C13 -179.2(2) . . . . ?
C15 C1 C6 C13 1.8(3) . . . . ?
C12 C7 C8 C9 0.8(3) . . . . ?
C19 C7 C8 C9 -178.36(19) . . . . ?
C7 C8 C9 C10 -0.9(3) . . . . ?
C8 C9 C10 C11 0.4(3) . . . . ?
C9 C10 C11 C12 0.2(3) . . . . ?
C10 C11 C12 C7 -0.2(3) . . . . ?
C10 C11 C12 C14 179.7(2) . . . . ?
C8 C7 C12 C11 -0.3(3) . . . . ?
C19 C7 C12 C11 178.93(19) . . . . ?
C8 C7 C12 C14 179.8(2) . . . . ?
C19 C7 C12 C14 -1.0(3) . . . . ?
C5 C6 C13 F1 123.8(2) . . . . ?
C1 C6 C13 F1 -56.6(3) . . . . ?
C5 C6 C13 F2 -115.7(2) . . . . ?
C1 C6 C13 F2 63.9(3) . . . . ?
C5 C6 C13 F3 4.3(3) . . . . ?
C1 C6 C13 F3 -176.13(18) . . . . ?
C11 C12 C14 F6 -118.1(2) . . . . ?
C7 C12 C14 F6 61.9(3) . . . . ?
C11 C12 C14 F4 2.0(3) . . . . ?
C7 C12 C14 F4 -178.00(19) . . . . ?
C11 C12 C14 F5 121.5(2) . . . . ?
C7 C12 C14 F5 -58.6(3) . . . . ?
C2 C1 C15 C16 23.9(3) . . . . ?
C6 C1 C15 C16 -157.19(19) . . . . ?
C2 C1 C15 Ni2 -54.9(2) . . . . ?
C6 C1 C15 Ni2 124.05(18) . . . . ?
C1 C15 C16 C17 156.49(18) . . . . ?
Ni2 C15 C16 C17 -96.74(17) . . . . ?
C1 C15 C16 Ni2 -106.77(18) . . . . ?
C15 C16 C17 O7 15.6(3) . . . . ?
Ni2 C16 C17 O7 -59.3(2) . . . . ?
C15 C16 C17 C18 -164.43(17) . . . . ?
Ni2 C16 C17 C18 120.74(15) . . . . ?
O7 C17 C18 C19 14.6(3) . . . . ?
C16 C17 C18 C19 -165.39(17) . . . . ?
O7 C17 C18 Ni1 -62.8(2) . . . . ?
C16 C17 C18 Ni1 117.25(15) . . . . ?
C17 C18 C19 C7 148.68(18) . . . . ?
Ni1 C18 C19 C7 -110.21(18) . . . . ?
C17 C18 C19 Ni1 -101.11(17) . . . . ?
C8 C7 C19 C18 24.3(3) . . . . ?
C12 C7 C19 C18 -154.86(19) . . . . ?
C8 C7 C19 Ni1 -55.0(2) . . . . ?
C12 C7 C19 Ni1 125.81(19) . . . . ?
P2 C32 C33 P1 -33.7(2) . . . . ?
P4 C46 C47 P3 37.9(2) . . . . ?
C25 C23 P1 C20 174.89(16) . . . . ?
C24 C23 P1 C20 -61.84(18) . . . . ?
C25 C23 P1 C33 67.42(17) . . . . ?
C24 C23 P1 C33 -169.31(16) . . . . ?
C25 C23 P1 Ni1 -51.84(17) . . . . ?
C24 C23 P1 Ni1 71.44(17) . . . . ?
C21 C20 P1 C23 179.93(15) . . . . ?
C22 C20 P1 C23 -53.19(19) . . . . ?
C21 C20 P1 C33 -71.99(17) . . . . ?
C22 C20 P1 C33 54.9(2) . . . . ?
C21 C20 P1 Ni1 46.49(17) . . . . ?
C22 C20 P1 Ni1 173.37(14) . . . . ?
C32 C33 P1 C23 -100.77(19) . . . . ?
C32 C33 P1 C20 150.43(18) . . . . ?
C32 C33 P1 Ni1 25.2(2) . . . . ?
C27 C26 P2 C29 -178.62(17) . . . . ?
C28 C26 P2 C29 58.53(19) . . . . ?
C27 C26 P2 C32 -71.63(19) . . . . ?
C28 C26 P2 C32 165.53(18) . . . . ?
C27 C26 P2 Ni1 45.9(2) . . . . ?
C28 C26 P2 Ni1 -76.97(19) . . . . ?
C30 C29 P2 C26 166.08(17) . . . . ?
C31 C29 P2 C26 41.1(2) . . . . ?
C30 C29 P2 C32 61.02(19) . . . . ?
C31 C29 P2 C32 -63.9(2) . . . . ?
C30 C29 P2 Ni1 -57.47(19) . . . . ?
C31 C29 P2 Ni1 177.57(15) . . . . ?
C33 C32 P2 C26 154.25(18) . . . . ?
C33 C32 P2 C29 -98.78(19) . . . . ?
C33 C32 P2 Ni1 27.4(2) . . . . ?
C46 C47 P3 C37 -158.95(16) . . . . ?
C46 C47 P3 C34 93.73(17) . . . . ?
C46 C47 P3 Ni2 -34.28(17) . . . . ?
C39 C37 P3 C47 74.73(17) . . . . ?
C38 C37 P3 C47 -50.77(19) . . . . ?
C39 C37 P3 C34 -176.64(16) . . . . ?
C38 C37 P3 C34 57.86(19) . . . . ?
C39 C37 P3 Ni2 -40.78(18) . . . . ?
C38 C37 P3 Ni2 -166.27(15) . . . . ?
C36 C34 P3 C47 -54.9(2) . . . . ?
C35 C34 P3 C47 -177.45(18) . . . . ?
C36 C34 P3 C37 -161.42(17) . . . . ?
C35 C34 P3 C37 76.02(19) . . . . ?
C36 C34 P3 Ni2 63.62(18) . . . . ?
C35 C34 P3 Ni2 -58.93(19) . . . . ?
C41 C40 P4 C46 69.91(18) . . . . ?
C42 C40 P4 C46 -168.25(16) . . . . ?
C41 C40 P4 C43 178.25(17) . . . . ?
C42 C40 P4 C43 -59.91(18) . . . . ?
C41 C40 P4 Ni2 -49.96(19) . . . . ?
C42 C40 P4 Ni2 71.88(17) . . . . ?
C47 C46 P4 C40 -153.07(16) . . . . ?
C47 C46 P4 C43 98.33(17) . . . . ?
C47 C46 P4 Ni2 -24.56(18) . . . . ?
C44 C43 P4 C40 -172.47(15) . . . . ?
C45 C43 P4 C40 -46.4(2) . . . . ?
C44 C43 P4 C46 -64.32(16) . . . . ?
C45 C43 P4 C46 61.7(2) . . . . ?
C44 C43 P4 Ni2 52.95(16) . . . . ?
C45 C43 P4 Ni2 179.01(15) . . . . ?

####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 1407779'
_audit_update_record             
;
2015-06-19 deposited with the CCDC.
2015-07-23 downloaded from the CCDC.
;

_audit_creation_date             2015-06-18T23:20:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C45 H76 F2 Ni2 O P4'
_chemical_formula_sum            'C45 H76 F2 Ni2 O P4'
_chemical_formula_weight         912.35
_chemical_absolute_configuration syn

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   14.4964(8)
_cell_length_b                   15.4616(9)
_cell_length_c                   21.4898(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4816.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    3419
_cell_measurement_theta_min      3.3842
_cell_measurement_theta_max      25.2395

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

_exptl_crystal_description       needle
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_F_000             1952
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -2 30 0.0185
0 2 -30 0.0185
19 8 1 0.1449
-19 -8 -1 0.1449
1 22 1 0.0152
-1 -22 -1 0.0152

_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_T_max  0.973
_shelx_estimated_absorpt_T_min   0.744
_shelx_estimated_absorpt_T_max   0.972

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

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4685
_diffrn_orient_matrix_ub_11      0.0175384
_diffrn_orient_matrix_ub_12      -0.0407367
_diffrn_orient_matrix_ub_13      -0.0095071
_diffrn_orient_matrix_ub_21      -0.0065275
_diffrn_orient_matrix_ub_22      0.011752
_diffrn_orient_matrix_ub_23      -0.0316084
_diffrn_orient_matrix_ub_31      0.0452281
_diffrn_orient_matrix_ub_32      0.0175026
_diffrn_orient_matrix_ub_33      -0.0008647
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.1483
_diffrn_reflns_av_unetI/netI     0.2717
_diffrn_reflns_number            37408
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.39
_diffrn_reflns_theta_max         25.288
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_coverage         0.806
_reflns_number_total             8745
_reflns_number_gt                5747
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'

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

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          Twin
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0244P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8745
_refine_ls_number_parameters     504
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_gt           0.0659
_refine_ls_wR_factor_ref         0.1045
_refine_ls_wR_factor_gt          0.0907
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.52(2)
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.082

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
P P 0.1023 0.0942 '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'

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8658(6) -0.0273(5) 0.9234(4) 0.033(2) Uani 1 1 d . . . . .
C2 C 0.9477(6) -0.0377(6) 0.8914(4) 0.039(2) Uani 1 1 d . . . . .
H2 H 0.9641 0.0035 0.8605 0.047 Uiso 1 1 calc R U . . .
C3 C 1.0062(7) -0.1061(6) 0.9029(5) 0.050(3) Uani 1 1 d . . . . .
H3 H 1.0617 -0.112 0.8798 0.059 Uiso 1 1 calc R U . . .
C4 C 0.9848(8) -0.1645(6) 0.9468(5) 0.052(3) Uani 1 1 d . . . . .
C5 C 0.9058(8) -0.1561(6) 0.9812(5) 0.057(3) Uani 1 1 d . . . . .
H5 H 0.8923 -0.1969 1.013 0.068 Uiso 1 1 calc R U . . .
C6 C 0.8453(7) -0.0885(6) 0.9698(4) 0.047(3) Uani 1 1 d . . . . .
H6 H 0.7901 -0.0835 0.9933 0.056 Uiso 1 1 calc R U . . .
C7 C 0.7579(6) 0.4152(5) 0.7964(4) 0.034(2) Uani 1 1 d . . . . .
C8 C 0.8478(7) 0.4342(6) 0.7766(4) 0.046(3) Uani 1 1 d . . . . .
H8 H 0.898 0.4006 0.7916 0.055 Uiso 1 1 calc R U . . .
C9 C 0.8646(8) 0.5019(7) 0.7350(5) 0.057(3) Uani 1 1 d . . . . .
H9 H 0.9258 0.5153 0.7225 0.068 Uiso 1 1 calc R U . . .
C10 C 0.7929(9) 0.5477(6) 0.7129(4) 0.050(3) Uani 1 1 d . . . . .
C11 C 0.7057(8) 0.5312(6) 0.7294(4) 0.046(3) Uani 1 1 d . . . . .
H11 H 0.6565 0.5644 0.7127 0.055 Uiso 1 1 calc R U . . .
C12 C 0.6884(6) 0.4654(6) 0.7712(4) 0.041(2) Uani 1 1 d . . . . .
H12 H 0.6264 0.4541 0.783 0.049 Uiso 1 1 calc R U . . .
C13 C 0.7975(6) 0.0418(5) 0.9085(3) 0.029(2) Uani 1 1 d . . . . .
H13 H 0.7456 0.0456 0.939 0.035 Uiso 1 1 calc R U . . .
C14 C 0.8202(6) 0.1224(5) 0.8803(4) 0.028(2) Uani 1 1 d . . . . .
H14 H 0.8871 0.1343 0.8728 0.033 Uiso 1 1 calc R U . . .
C15 C 0.7595(6) 0.1955(5) 0.8818(3) 0.028(2) Uani 1 1 d . . . . .
C16 C 0.7943(6) 0.2770(5) 0.8548(4) 0.029(2) Uani 1 1 d . . . . .
H16 H 0.8497 0.2716 0.8274 0.035 Uiso 1 1 calc R U . . .
C17 C 0.7362(6) 0.3490(5) 0.8428(3) 0.030(2) Uani 1 1 d . . . . .
H17 H 0.6689 0.3369 0.8478 0.035 Uiso 1 1 calc R U . . .
C18 C 0.6594(7) 0.0167(6) 0.6872(5) 0.056(3) Uani 1 1 d . . . . .
H18A H 0.594 0.0347 0.6904 0.068 Uiso 1 1 calc R U . . .
H18B H 0.6763 0.0172 0.6425 0.068 Uiso 1 1 calc R U . . .
C19 C 0.6690(6) -0.0766(6) 0.7124(4) 0.052(3) Uani 1 1 d . . . . .
H19A H 0.7183 -0.1069 0.6891 0.063 Uiso 1 1 calc R U . . .
H19B H 0.6105 -0.1082 0.7054 0.063 Uiso 1 1 calc R U . . .
C20 C 0.5856(6) -0.1058(6) 0.8334(5) 0.052(3) Uani 1 1 d . . . . .
H20 H 0.5579 -0.1558 0.8106 0.062 Uiso 1 1 calc R U . . .
C21 C 0.5211(6) -0.0285(7) 0.8276(5) 0.057(3) Uani 1 1 d . . . . .
H21A H 0.4612 -0.0428 0.8461 0.085 Uiso 1 1 calc R U . . .
H21B H 0.5127 -0.0141 0.7835 0.085 Uiso 1 1 calc R U . . .
H21C H 0.5478 0.0212 0.8494 0.085 Uiso 1 1 calc R U . . .
C22 C 0.5979(6) -0.1312(6) 0.9016(5) 0.052(3) Uani 1 1 d . . . . .
H22A H 0.6271 -0.0835 0.9242 0.078 Uiso 1 1 calc R U . . .
H22B H 0.6369 -0.1828 0.9043 0.078 Uiso 1 1 calc R U . . .
H22C H 0.5374 -0.1436 0.92 0.078 Uiso 1 1 calc R U . . .
C23 C 0.7644(6) -0.1790(5) 0.8054(4) 0.047(3) Uani 1 1 d . . . . .
H23 H 0.7799 -0.1838 0.8506 0.056 Uiso 1 1 calc R U . . .
C24 C 0.8562(6) -0.1740(7) 0.7709(5) 0.062(3) Uani 1 1 d . . . . .
H24A H 0.8949 -0.2233 0.7827 0.092 Uiso 1 1 calc R U . . .
H24B H 0.8877 -0.12 0.7818 0.092 Uiso 1 1 calc R U . . .
H24C H 0.8449 -0.1755 0.7259 0.092 Uiso 1 1 calc R U . . .
C25 C 0.7127(7) -0.2618(6) 0.7884(5) 0.066(3) Uani 1 1 d . . . . .
H25A H 0.694 -0.2594 0.7447 0.1 Uiso 1 1 calc R U . . .
H25B H 0.6578 -0.2673 0.8148 0.1 Uiso 1 1 calc R U . . .
H25C H 0.7531 -0.3118 0.795 0.1 Uiso 1 1 calc R U . . .
C26 C 0.8312(7) 0.1122(6) 0.6767(4) 0.054(3) Uani 1 1 d . . . . .
H26 H 0.8079 0.1248 0.6339 0.065 Uiso 1 1 calc R U . . .
C27 C 0.8872(7) 0.0280(7) 0.6747(5) 0.075(4) Uani 1 1 d . . . . .
H27A H 0.9414 0.036 0.6482 0.113 Uiso 1 1 calc R U . . .
H27B H 0.8487 -0.0185 0.6578 0.113 Uiso 1 1 calc R U . . .
H27C H 0.907 0.0127 0.7169 0.113 Uiso 1 1 calc R U . . .
C28 C 0.8925(7) 0.1861(7) 0.6970(5) 0.072(3) Uani 1 1 d . . . . .
H28A H 0.9186 0.1733 0.7381 0.108 Uiso 1 1 calc R U . . .
H28B H 0.8561 0.2394 0.6993 0.108 Uiso 1 1 calc R U . . .
H28C H 0.9426 0.1935 0.6669 0.108 Uiso 1 1 calc R U . . .
C29 C 0.6646(7) 0.1988(7) 0.7203(4) 0.055(3) Uani 1 1 d . . . . .
H29 H 0.7045 0.2458 0.7375 0.065 Uiso 1 1 calc R U . . .
C30 C 0.5782(6) 0.1975(7) 0.7601(5) 0.060(3) Uani 1 1 d . . . . .
H30A H 0.5503 0.2552 0.7604 0.09 Uiso 1 1 calc R U . . .
H30B H 0.5944 0.1806 0.8027 0.09 Uiso 1 1 calc R U . . .
H30C H 0.5342 0.1557 0.7428 0.09 Uiso 1 1 calc R U . . .
C31 C 0.6432(9) 0.2244(8) 0.6536(5) 0.087(4) Uani 1 1 d . . . . .
H31A H 0.606 0.179 0.634 0.13 Uiso 1 1 calc R U . . .
H31B H 0.701 0.2316 0.6305 0.13 Uiso 1 1 calc R U . . .
H31C H 0.6088 0.2789 0.6534 0.13 Uiso 1 1 calc R U . . .
C32 C 0.8720(6) 0.3997(5) 1.0615(4) 0.029(2) Uani 1 1 d . . . . .
H32A H 0.8251 0.3717 1.0883 0.035 Uiso 1 1 calc R U . . .
H32B H 0.9284 0.4083 1.0868 0.035 Uiso 1 1 calc R U . . .
C33 C 0.8355(6) 0.4885(5) 1.0399(4) 0.035(2) Uani 1 1 d . . . . .
H33A H 0.8884 0.5275 1.0318 0.042 Uiso 1 1 calc R U . . .
H33B H 0.7979 0.5145 1.0735 0.042 Uiso 1 1 calc R U . . .
C34 C 1.0228(5) 0.3435(5) 0.9768(4) 0.032(2) Uani 1 1 d . . . . .
H34 H 1.0595 0.3089 1.0074 0.038 Uiso 1 1 calc R U . . .
C35 C 1.0419(5) 0.3071(6) 0.9122(4) 0.035(2) Uani 1 1 d . . . . .
H35A H 1.011 0.343 0.8809 0.053 Uiso 1 1 calc R U . . .
H35B H 1.0184 0.2478 0.9096 0.053 Uiso 1 1 calc R U . . .
H35C H 1.1085 0.3072 0.9044 0.053 Uiso 1 1 calc R U . . .
C36 C 1.0540(6) 0.4373(6) 0.9817(5) 0.046(3) Uani 1 1 d . . . . .
H36A H 1.1183 0.4421 0.9681 0.068 Uiso 1 1 calc R U . . .
H36B H 1.0487 0.4567 1.025 0.068 Uiso 1 1 calc R U . . .
H36C H 1.0149 0.4736 0.9551 0.068 Uiso 1 1 calc R U . . .
C37 C 0.8969(5) 0.2207(5) 1.0331(4) 0.026(2) Uani 1 1 d . . . . .
H37 H 0.924 0.1788 1.0028 0.031 Uiso 1 1 calc R U . . .
C38 C 0.7980(6) 0.1911(5) 1.0462(4) 0.033(2) Uani 1 1 d . . . . .
H38A H 0.7982 0.1299 1.058 0.049 Uiso 1 1 calc R U . . .
H38B H 0.7604 0.199 1.0087 0.049 Uiso 1 1 calc R U . . .
H38C H 0.7721 0.2256 1.0803 0.049 Uiso 1 1 calc R U . . .
C39 C 0.9541(5) 0.2146(6) 1.0926(4) 0.034(2) Uani 1 1 d . . . . .
H39A H 0.9245 0.2485 1.1255 0.051 Uiso 1 1 calc R U . . .
H39B H 1.0161 0.2373 1.0848 0.051 Uiso 1 1 calc R U . . .
H39C H 0.9583 0.154 1.1056 0.051 Uiso 1 1 calc R U . . .
C40 C 0.6443(6) 0.4809(5) 0.9970(4) 0.037(2) Uani 1 1 d . . . . .
H40 H 0.6386 0.5268 1.0295 0.045 Uiso 1 1 calc R U . . .
C41 C 0.6208(6) 0.3936(6) 1.0261(4) 0.045(3) Uani 1 1 d . . . . .
H41A H 0.5594 0.3965 1.0451 0.067 Uiso 1 1 calc R U . . .
H41B H 0.6666 0.3795 1.0581 0.067 Uiso 1 1 calc R U . . .
H41C H 0.6213 0.3488 0.9939 0.067 Uiso 1 1 calc R U . . .
C42 C 0.5756(6) 0.5008(6) 0.9439(5) 0.048(3) Uani 1 1 d . . . . .
H42A H 0.5838 0.4587 0.9104 0.072 Uiso 1 1 calc R U . . .
H42B H 0.5872 0.5592 0.9279 0.072 Uiso 1 1 calc R U . . .
H42C H 0.5124 0.4974 0.9599 0.072 Uiso 1 1 calc R U . . .
C43 C 0.7773(6) 0.5867(5) 0.9313(4) 0.039(2) Uani 1 1 d . . . . .
H43 H 0.7343 0.5877 0.8949 0.047 Uiso 1 1 calc R U . . .
C44 C 0.8748(6) 0.5997(6) 0.9051(5) 0.051(3) Uani 1 1 d . . . . .
H44A H 0.8765 0.653 0.8804 0.077 Uiso 1 1 calc R U . . .
H44B H 0.8911 0.5504 0.8786 0.077 Uiso 1 1 calc R U . . .
H44C H 0.9189 0.6041 0.9395 0.077 Uiso 1 1 calc R U . . .
C45 C 0.7494(7) 0.6623(5) 0.9733(5) 0.060(3) Uani 1 1 d . . . . .
H45A H 0.7855 0.6604 1.0118 0.091 Uiso 1 1 calc R U . . .
H45B H 0.6836 0.6579 0.9833 0.091 Uiso 1 1 calc R U . . .
H45C H 0.7611 0.717 0.9517 0.091 Uiso 1 1 calc R U . . .
O1 O 0.6798(4) 0.1910(4) 0.9043(2) 0.0338(15) Uani 1 1 d . . . . .
Ni1 Ni 0.75691(7) 0.04450(6) 0.82014(5) 0.0277(3) Uani 1 1 d . . . . .
Ni2 Ni 0.80380(7) 0.36205(6) 0.92205(5) 0.0226(3) Uani 1 1 d . . . . .
P1 P 0.89865(14) 0.32831(14) 0.99556(10) 0.0242(5) Uani 1 1 d . . . . .
P2 P 0.76418(15) 0.47920(13) 0.96800(10) 0.0272(5) Uani 1 1 d . . . . .
P3 P 0.69714(16) -0.07818(14) 0.79654(11) 0.0364(6) Uani 1 1 d . . . . .
P4 P 0.73169(16) 0.09649(15) 0.72862(11) 0.0389(6) Uani 1 1 d . . . . .
F1 F 1.0417(5) -0.2327(4) 0.9580(3) 0.085(2) Uani 1 1 d . . . . .
F2 F 0.8126(4) 0.6159(3) 0.6736(2) 0.0710(17) Uani 1 1 d . . . . .



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

_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
C1 C2 1.381(11) . ?
C1 C6 1.406(12) . ?
C1 C13 1.492(11) . ?
C2 C3 1.379(11) . ?
C2 H2 0.95 . ?
C3 C4 1.343(13) . ?
C3 H3 0.95 . ?
C4 F1 1.360(11) . ?
C4 C5 1.368(14) . ?
C5 C6 1.386(13) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 C12 1.382(11) . ?
C7 C8 1.403(11) . ?
C7 C17 1.464(10) . ?
C8 C9 1.396(12) . ?
C8 H8 0.95 . ?
C9 C10 1.345(13) . ?
C9 H9 0.95 . ?
C10 C11 1.336(13) . ?
C10 F2 1.382(10) . ?
C11 C12 1.381(12) . ?
C11 H11 0.95 . ?
C12 H12 0.95 . ?
C13 C14 1.423(10) . ?
C13 Ni1 1.988(8) . ?
C13 H13 1 . ?
C14 C15 1.434(10) . ?
C14 Ni1 1.990(8) . ?
C14 H14 1 . ?
C15 O1 1.255(9) . ?
C15 C16 1.475(10) . ?
C16 C17 1.420(10) . ?
C16 Ni2 1.959(8) . ?
C16 H16 1 . ?
C17 Ni2 1.974(7) . ?
C17 H17 1 . ?
C18 C19 1.548(12) . ?
C18 P4 1.847(9) . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 P3 1.854(10) . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C20 C21 1.523(12) . ?
C20 C22 1.527(13) . ?
C20 P3 1.851(9) . ?
C20 H20 1 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 C24 1.525(12) . ?
C23 C25 1.528(11) . ?
C23 P3 1.849(8) . ?
C23 H23 1 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 C28 1.512(13) . ?
C26 C27 1.534(13) . ?
C26 P4 1.840(9) . ?
C26 H26 1 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 C30 1.516(13) . ?
C29 C31 1.518(13) . ?
C29 P4 1.866(10) . ?
C29 H29 1 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 C33 1.542(10) . ?
C32 P1 1.838(8) . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C33 P2 1.866(8) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 C36 1.523(11) . ?
C34 C35 1.524(11) . ?
C34 P1 1.859(8) . ?
C34 H34 1 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 C39 1.526(10) . ?
C37 C38 1.532(11) . ?
C37 P1 1.849(8) . ?
C37 H37 1 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 C41 1.526(11) . ?
C40 C42 1.544(12) . ?
C40 P2 1.847(8) . ?
C40 H40 1 . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43 C45 1.531(11) . ?
C43 C44 1.534(11) . ?
C43 P2 1.849(8) . ?
C43 H43 1 . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
Ni1 P3 2.146(2) . ?
Ni1 P4 2.156(3) . ?
Ni2 P2 2.142(2) . ?
Ni2 P1 2.158(2) . ?

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
C2 C1 C6 117.2(9) . . ?
C2 C1 C13 123.1(8) . . ?
C6 C1 C13 119.6(8) . . ?
C3 C2 C1 121.9(9) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C4 C3 C2 120.0(10) . . ?
C4 C3 H3 120 . . ?
C2 C3 H3 120 . . ?
C3 C4 F1 120.3(11) . . ?
C3 C4 C5 120.6(10) . . ?
F1 C4 C5 119.1(11) . . ?
C4 C5 C6 120.4(9) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 119.9(9) . . ?
C5 C6 H6 120 . . ?
C1 C6 H6 120 . . ?
C12 C7 C8 116.2(8) . . ?
C12 C7 C17 120.2(8) . . ?
C8 C7 C17 123.6(8) . . ?
C9 C8 C7 120.9(9) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C10 C9 C8 119.0(10) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C11 C10 C9 122.5(9) . . ?
C11 C10 F2 120.2(10) . . ?
C9 C10 F2 117.2(10) . . ?
C10 C11 C12 119.0(9) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C11 C12 C7 122.4(9) . . ?
C11 C12 H12 118.8 . . ?
C7 C12 H12 118.8 . . ?
C14 C13 C1 124.4(7) . . ?
C14 C13 Ni1 69.1(4) . . ?
C1 C13 Ni1 114.6(5) . . ?
C14 C13 H13 113.7 . . ?
C1 C13 H13 113.7 . . ?
Ni1 C13 H13 113.7 . . ?
C13 C14 C15 122.6(7) . . ?
C13 C14 Ni1 68.9(4) . . ?
C15 C14 Ni1 102.0(5) . . ?
C13 C14 H14 117 . . ?
C15 C14 H14 117 . . ?
Ni1 C14 H14 117 . . ?
O1 C15 C14 122.0(8) . . ?
O1 C15 C16 121.0(8) . . ?
C14 C15 C16 117.1(7) . . ?
C17 C16 C15 122.5(7) . . ?
C17 C16 Ni2 69.4(4) . . ?
C15 C16 Ni2 107.9(5) . . ?
C17 C16 H16 115.8 . . ?
C15 C16 H16 115.8 . . ?
Ni2 C16 H16 115.8 . . ?
C16 C17 C7 123.0(8) . . ?
C16 C17 Ni2 68.3(4) . . ?
C7 C17 Ni2 114.2(5) . . ?
C16 C17 H17 114.4 . . ?
C7 C17 H17 114.4 . . ?
Ni2 C17 H17 114.4 . . ?
C19 C18 P4 113.7(6) . . ?
C19 C18 H18A 108.8 . . ?
P4 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
P4 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C18 C19 P3 111.9(6) . . ?
C18 C19 H19A 109.2 . . ?
P3 C19 H19A 109.2 . . ?
C18 C19 H19B 109.2 . . ?
P3 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C21 C20 C22 110.6(8) . . ?
C21 C20 P3 108.7(7) . . ?
C22 C20 P3 111.6(6) . . ?
C21 C20 H20 108.6 . . ?
C22 C20 H20 108.6 . . ?
P3 C20 H20 108.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C25 110.8(8) . . ?
C24 C23 P3 111.5(7) . . ?
C25 C23 P3 115.0(6) . . ?
C24 C23 H23 106.3 . . ?
C25 C23 H23 106.3 . . ?
P3 C23 H23 106.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C26 C27 109.8(9) . . ?
C28 C26 P4 112.7(7) . . ?
C27 C26 P4 108.6(7) . . ?
C28 C26 H26 108.5 . . ?
C27 C26 H26 108.5 . . ?
P4 C26 H26 108.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C31 111.5(9) . . ?
C30 C29 P4 111.4(7) . . ?
C31 C29 P4 114.7(7) . . ?
C30 C29 H29 106.2 . . ?
C31 C29 H29 106.2 . . ?
P4 C29 H29 106.2 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 P1 112.0(6) . . ?
C33 C32 H32A 109.2 . . ?
P1 C32 H32A 109.2 . . ?
C33 C32 H32B 109.2 . . ?
P1 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
C32 C33 P2 111.8(5) . . ?
C32 C33 H33A 109.3 . . ?
P2 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
P2 C33 H33B 109.3 . . ?
H33A C33 H33B 107.9 . . ?
C36 C34 C35 111.1(7) . . ?
C36 C34 P1 113.1(6) . . ?
C35 C34 P1 109.0(6) . . ?
C36 C34 H34 107.8 . . ?
C35 C34 H34 107.8 . . ?
P1 C34 H34 107.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C37 C38 109.6(6) . . ?
C39 C37 P1 114.5(6) . . ?
C38 C37 P1 111.2(5) . . ?
C39 C37 H37 107.1 . . ?
C38 C37 H37 107.1 . . ?
P1 C37 H37 107.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C42 109.6(7) . . ?
C41 C40 P2 109.6(6) . . ?
C42 C40 P2 111.1(6) . . ?
C41 C40 H40 108.8 . . ?
C42 C40 H40 108.8 . . ?
P2 C40 H40 108.8 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C45 C43 C44 111.1(7) . . ?
C45 C43 P2 114.0(6) . . ?
C44 C43 P2 111.7(6) . . ?
C45 C43 H43 106.5 . . ?
C44 C43 H43 106.5 . . ?
P2 C43 H43 106.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C13 Ni1 C14 41.9(3) . . ?
C13 Ni1 P3 109.1(2) . . ?
C14 Ni1 P3 150.9(2) . . ?
C13 Ni1 P4 158.3(2) . . ?
C14 Ni1 P4 116.4(2) . . ?
P3 Ni1 P4 92.61(10) . . ?
C16 Ni2 C17 42.3(3) . . ?
C16 Ni2 P2 152.8(3) . . ?
C17 Ni2 P2 110.5(2) . . ?
C16 Ni2 P1 115.0(2) . . ?
C17 Ni2 P1 157.3(2) . . ?
P2 Ni2 P1 92.17(9) . . ?
C32 P1 C37 101.6(4) . . ?
C32 P1 C34 107.1(4) . . ?
C37 P1 C34 102.8(4) . . ?
C32 P1 Ni2 106.6(3) . . ?
C37 P1 Ni2 121.9(3) . . ?
C34 P1 Ni2 115.3(3) . . ?
C40 P2 C43 103.2(4) . . ?
C40 P2 C33 104.0(4) . . ?
C43 P2 C33 103.1(4) . . ?
C40 P2 Ni2 114.8(3) . . ?
C43 P2 Ni2 122.4(3) . . ?
C33 P2 Ni2 107.4(3) . . ?
C23 P3 C20 102.9(4) . . ?
C23 P3 C19 103.2(4) . . ?
C20 P3 C19 103.2(5) . . ?
C23 P3 Ni1 120.5(3) . . ?
C20 P3 Ni1 117.1(3) . . ?
C19 P3 Ni1 107.9(3) . . ?
C26 P4 C18 104.0(5) . . ?
C26 P4 C29 103.8(5) . . ?
C18 P4 C29 102.9(5) . . ?
C26 P4 Ni1 118.0(3) . . ?
C18 P4 Ni1 106.7(3) . . ?
C29 P4 Ni1 119.5(3) . . ?

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
C6 C1 C2 C3 1.6(13) . . . . ?
C13 C1 C2 C3 -174.9(8) . . . . ?
C1 C2 C3 C4 -0.7(13) . . . . ?
C2 C3 C4 F1 179.3(8) . . . . ?
C2 C3 C4 C5 -1.1(14) . . . . ?
C3 C4 C5 C6 1.9(15) . . . . ?
F1 C4 C5 C6 -178.5(8) . . . . ?
C4 C5 C6 C1 -1.0(14) . . . . ?
C2 C1 C6 C5 -0.7(12) . . . . ?
C13 C1 C6 C5 175.9(8) . . . . ?
C12 C7 C8 C9 1.8(13) . . . . ?
C17 C7 C8 C9 -175.9(8) . . . . ?
C7 C8 C9 C10 -1.5(15) . . . . ?
C8 C9 C10 C11 0.3(16) . . . . ?
C8 C9 C10 F2 177.9(8) . . . . ?
C9 C10 C11 C12 0.7(16) . . . . ?
F2 C10 C11 C12 -176.8(7) . . . . ?
C10 C11 C12 C7 -0.4(15) . . . . ?
C8 C7 C12 C11 -0.8(13) . . . . ?
C17 C7 C12 C11 177.0(8) . . . . ?
C2 C1 C13 C14 -26.7(12) . . . . ?
C6 C1 C13 C14 157.0(8) . . . . ?
C2 C1 C13 Ni1 54.1(9) . . . . ?
C6 C1 C13 Ni1 -122.3(7) . . . . ?
C1 C13 C14 C15 -162.7(7) . . . . ?
Ni1 C13 C14 C15 91.1(7) . . . . ?
C1 C13 C14 Ni1 106.2(7) . . . . ?
C13 C14 C15 O1 -5.1(12) . . . . ?
Ni1 C14 C15 O1 67.5(8) . . . . ?
C13 C14 C15 C16 175.6(7) . . . . ?
Ni1 C14 C15 C16 -111.9(6) . . . . ?
O1 C15 C16 C17 -11.3(11) . . . . ?
C14 C15 C16 C17 168.0(7) . . . . ?
O1 C15 C16 Ni2 65.3(8) . . . . ?
C14 C15 C16 Ni2 -115.4(7) . . . . ?
C15 C16 C17 C7 -155.8(7) . . . . ?
Ni2 C16 C17 C7 105.5(7) . . . . ?
C15 C16 C17 Ni2 98.7(7) . . . . ?
C12 C7 C17 C16 157.5(8) . . . . ?
C8 C7 C17 C16 -25.0(12) . . . . ?
C12 C7 C17 Ni2 -123.6(7) . . . . ?
C8 C7 C17 Ni2 54.0(10) . . . . ?
P4 C18 C19 P3 29.9(9) . . . . ?
P1 C32 C33 P2 34.7(7) . . . . ?
C33 C32 P1 C37 -159.8(6) . . . . ?
C33 C32 P1 C34 92.8(6) . . . . ?
C33 C32 P1 Ni2 -31.2(6) . . . . ?
C39 C37 P1 C32 -49.6(6) . . . . ?
C38 C37 P1 C32 75.3(6) . . . . ?
C39 C37 P1 C34 61.2(7) . . . . ?
C38 C37 P1 C34 -173.9(6) . . . . ?
C39 C37 P1 Ni2 -167.7(5) . . . . ?
C38 C37 P1 Ni2 -42.8(7) . . . . ?
C36 C34 P1 C32 -39.5(7) . . . . ?
C35 C34 P1 C32 -163.6(6) . . . . ?
C36 C34 P1 C37 -146.1(6) . . . . ?
C35 C34 P1 C37 89.8(6) . . . . ?
C36 C34 P1 Ni2 79.0(7) . . . . ?
C35 C34 P1 Ni2 -45.2(6) . . . . ?
C41 C40 P2 C43 177.2(6) . . . . ?
C42 C40 P2 C43 55.8(7) . . . . ?
C41 C40 P2 C33 -75.5(7) . . . . ?
C42 C40 P2 C33 163.2(6) . . . . ?
C41 C40 P2 Ni2 41.6(7) . . . . ?
C42 C40 P2 Ni2 -79.8(6) . . . . ?
C45 C43 P2 C40 51.7(8) . . . . ?
C44 C43 P2 C40 178.6(7) . . . . ?
C45 C43 P2 C33 -56.3(7) . . . . ?
C44 C43 P2 C33 70.6(7) . . . . ?
C45 C43 P2 Ni2 -177.1(6) . . . . ?
C44 C43 P2 Ni2 -50.1(8) . . . . ?
C32 C33 P2 C40 99.2(6) . . . . ?
C32 C33 P2 C43 -153.4(6) . . . . ?
C32 C33 P2 Ni2 -22.9(6) . . . . ?
C24 C23 P3 C20 173.2(7) . . . . ?
C25 C23 P3 C20 46.0(8) . . . . ?
C24 C23 P3 C19 66.1(7) . . . . ?
C25 C23 P3 C19 -61.1(8) . . . . ?
C24 C23 P3 Ni1 -54.2(7) . . . . ?
C25 C23 P3 Ni1 178.6(6) . . . . ?
C21 C20 P3 C23 -178.2(7) . . . . ?
C22 C20 P3 C23 59.6(7) . . . . ?
C21 C20 P3 C19 -71.1(7) . . . . ?
C22 C20 P3 C19 166.6(7) . . . . ?
C21 C20 P3 Ni1 47.3(8) . . . . ?
C22 C20 P3 Ni1 -75.0(7) . . . . ?
C18 C19 P3 C23 -150.4(7) . . . . ?
C18 C19 P3 C20 102.8(7) . . . . ?
C18 C19 P3 Ni1 -21.8(7) . . . . ?
C28 C26 P4 C18 170.9(7) . . . . ?
C27 C26 P4 C18 -67.1(8) . . . . ?
C28 C26 P4 C29 63.6(8) . . . . ?
C27 C26 P4 C29 -174.5(7) . . . . ?
C28 C26 P4 Ni1 -71.2(8) . . . . ?
C27 C26 P4 Ni1 50.7(8) . . . . ?
C19 C18 P4 C26 100.9(8) . . . . ?
C19 C18 P4 C29 -151.1(7) . . . . ?
C19 C18 P4 Ni1 -24.5(8) . . . . ?
C30 C29 P4 C26 179.7(7) . . . . ?
C31 C29 P4 C26 51.8(10) . . . . ?
C30 C29 P4 C18 71.5(8) . . . . ?
C31 C29 P4 C18 -56.3(10) . . . . ?
C30 C29 P4 Ni1 -46.4(8) . . . . ?
C31 C29 P4 Ni1 -174.3(7) . . . . ?

####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 1407780'
_audit_update_record             
;
2015-06-19 deposited with the CCDC.
2015-07-23 downloaded from the CCDC.
;

_audit_creation_date             2015-06-18T23:41:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C33 H44 F6 Ni O P2'
_chemical_formula_sum            'C33 H44 F6 Ni O P2'
_chemical_formula_weight         691.33

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   14.9903(5)
_cell_length_b                   17.0446(8)
_cell_length_c                   26.6128(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6799.7(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    5414
_cell_measurement_theta_min      3.3434
_cell_measurement_theta_max      25.999

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

_exptl_crystal_description       lamina
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.09
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_F_000             2896
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-19 0 -17 0.1109
19 0 17 0.1109
-3 23 11 0.1586
3 -23 -11 0.1586
10 0 -33 0.0472
-10 0 33 0.0472

_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_T_max  0.936
_shelx_estimated_absorpt_T_min   0.776
_shelx_estimated_absorpt_T_max   0.938

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

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4685
_diffrn_orient_matrix_ub_11      -0.010208
_diffrn_orient_matrix_ub_12      -0.0130776
_diffrn_orient_matrix_ub_13      0.0246392
_diffrn_orient_matrix_ub_21      0.0452571
_diffrn_orient_matrix_ub_22      0.0051423
_diffrn_orient_matrix_ub_23      0.0070419
_diffrn_orient_matrix_ub_31      -0.009334
_diffrn_orient_matrix_ub_32      0.0391642
_diffrn_orient_matrix_ub_33      0.0073268
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_unetI/netI     0.208
_diffrn_reflns_number            30385
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.35
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             6446
_reflns_number_gt                4250
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'

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

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
C3 C4 C5 and C3A C4A C5A are 
disordered over two sites with occupancies 0.54:0.46

The anisotropic ellipsoids of the atoms disordered  were 
elongated, so the SIMU/DELU restraints commands in the 
SHELXL2013 software were used.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0573P)²+12.6393P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6446
_refine_ls_number_parameters     396
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0595
_refine_ls_wR_factor_ref         0.1653
_refine_ls_wR_factor_gt          0.1376
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.045
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.073

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
P P 0.1023 0.0942 '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'

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7760(4) 0.6681(3) 0.0985(3) 0.0756(18) Uani 1 1 d . . . . .
H1A H 0.8127 0.6944 0.1244 0.091 Uiso 1 1 calc R U . . .
H1B H 0.7818 0.6981 0.0668 0.091 Uiso 1 1 calc R U . . .
C2 C 0.6773(4) 0.6676(3) 0.1153(3) 0.0717(18) Uani 1 1 d . . . . .
H2A H 0.6387 0.6609 0.0854 0.086 Uiso 1 1 calc R U . . .
H2B H 0.6626 0.7186 0.1309 0.086 Uiso 1 1 calc R U . . .
C3 C 0.6544(11) 0.6493(10) 0.2155(6) 0.078(2) Uani 0.546(10) 1 d . U P A 1
H3 H 0.6152 0.6951 0.2074 0.094 Uiso 0.546(10) 1 calc R U P A 1
C4 C 0.6123(8) 0.6099(8) 0.2553(5) 0.078(2) Uani 0.546(10) 1 d . U P A 1
H4A H 0.6454 0.5618 0.263 0.117 Uiso 0.546(10) 1 calc R U P A 1
H4B H 0.5512 0.5964 0.2455 0.117 Uiso 0.546(10) 1 calc R U P A 1
H4C H 0.6111 0.6439 0.285 0.117 Uiso 0.546(10) 1 calc R U P A 1
C5 C 0.7470(8) 0.6839(9) 0.2269(5) 0.078(2) Uani 0.546(10) 1 d . U P A 1
H5A H 0.746 0.7097 0.2598 0.117 Uiso 0.546(10) 1 calc R U P A 1
H5B H 0.7627 0.7224 0.201 0.117 Uiso 0.546(10) 1 calc R U P A 1
H5C H 0.7915 0.6417 0.2271 0.117 Uiso 0.546(10) 1 calc R U P A 1
C3A C 0.6724(13) 0.6252(12) 0.2294(7) 0.078(2) Uani 0.454(10) 1 d . U P A 2
H3A H 0.6394 0.6758 0.2338 0.094 Uiso 0.454(10) 1 calc R U P A 2
C4A C 0.6534(10) 0.5764(10) 0.2711(6) 0.078(2) Uani 0.454(10) 1 d . U P A 2
H4A1 H 0.6973 0.5338 0.2727 0.117 Uiso 0.454(10) 1 calc R U P A 2
H4A2 H 0.5935 0.5541 0.2674 0.117 Uiso 0.454(10) 1 calc R U P A 2
H4A3 H 0.6563 0.6074 0.3021 0.117 Uiso 0.454(10) 1 calc R U P A 2
C5A C 0.7734(10) 0.6415(11) 0.2366(7) 0.078(2) Uani 0.454(10) 1 d . U P A 2
H5A1 H 0.7839 0.6615 0.2707 0.117 Uiso 0.454(10) 1 calc R U P A 2
H5A2 H 0.7932 0.6805 0.212 0.117 Uiso 0.454(10) 1 calc R U P A 2
H5A3 H 0.807 0.5927 0.2318 0.117 Uiso 0.454(10) 1 calc R U P A 2
C6 C 0.5334(3) 0.5689(3) 0.1524(2) 0.0587(15) Uani 1 1 d . . . . .
H6 H 0.5153 0.5335 0.1806 0.07 Uiso 1 1 calc R U . . .
C7 C 0.5164(3) 0.5244(4) 0.1040(3) 0.086(2) Uani 1 1 d . . . . .
H7A H 0.4532 0.5102 0.1019 0.128 Uiso 1 1 calc R U . . .
H7B H 0.5528 0.4766 0.1035 0.128 Uiso 1 1 calc R U . . .
H7C H 0.5323 0.5575 0.0753 0.128 Uiso 1 1 calc R U . . .
C8 C 0.4731(4) 0.6417(4) 0.1552(3) 0.101(3) Uani 1 1 d . . . . .
H8A H 0.4831 0.6746 0.1255 0.151 Uiso 1 1 calc R U . . .
H8B H 0.4873 0.6717 0.1856 0.151 Uiso 1 1 calc R U . . .
H8C H 0.4105 0.6252 0.1563 0.151 Uiso 1 1 calc R U . . .
C9 C 0.8047(3) 0.5499(3) 0.02077(18) 0.0496(12) Uani 1 1 d . . . . .
H9 H 0.8331 0.498 0.0138 0.059 Uiso 1 1 calc R U . . .
C10 C 0.7056(3) 0.5418(3) 0.0063(2) 0.0709(16) Uani 1 1 d . . . . .
H10A H 0.6759 0.5927 0.01 0.106 Uiso 1 1 calc R U . . .
H10B H 0.6769 0.5033 0.0283 0.106 Uiso 1 1 calc R U . . .
H10C H 0.701 0.5243 -0.0287 0.106 Uiso 1 1 calc R U . . .
C11 C 0.8514(4) 0.6097(3) -0.0130(2) 0.0707(16) Uani 1 1 d . . . . .
H11A H 0.8463 0.5931 -0.0482 0.106 Uiso 1 1 calc R U . . .
H11B H 0.9146 0.6131 -0.0038 0.106 Uiso 1 1 calc R U . . .
H11C H 0.8234 0.6612 -0.0088 0.106 Uiso 1 1 calc R U . . .
C12 C 0.9382(3) 0.5798(4) 0.0979(2) 0.0637(15) Uani 1 1 d . . . . .
H12 H 0.958 0.6262 0.0778 0.076 Uiso 1 1 calc R U . . .
C13 C 0.9594(4) 0.5955(6) 0.1532(3) 0.119(3) Uani 1 1 d . . . . .
H13A H 0.9376 0.5518 0.1737 0.179 Uiso 1 1 calc R U . . .
H13B H 0.93 0.6442 0.1638 0.179 Uiso 1 1 calc R U . . .
H13C H 1.024 0.6008 0.1575 0.179 Uiso 1 1 calc R U . . .
C14 C 0.9899(3) 0.5083(4) 0.0798(3) 0.082(2) Uani 1 1 d . . . . .
H14A H 1.054 0.5186 0.0824 0.123 Uiso 1 1 calc R U . . .
H14B H 0.9745 0.4973 0.0447 0.123 Uiso 1 1 calc R U . . .
H14C H 0.9745 0.4629 0.1007 0.123 Uiso 1 1 calc R U . . .
C15 C 0.6584(3) 0.3827(3) 0.27426(18) 0.0459(11) Uani 1 1 d . . . . .
C16 C 0.6765(3) 0.3852(4) 0.32536(19) 0.0734(18) Uani 1 1 d . . . . .
H16 H 0.6314 0.3709 0.3487 0.088 Uiso 1 1 calc R U . . .
C17 C 0.7588(3) 0.4082(5) 0.3426(2) 0.101(3) Uani 1 1 d . . . . .
H17 H 0.7705 0.4112 0.3777 0.121 Uiso 1 1 calc R U . . .
C18 C 0.8243(3) 0.4270(5) 0.3082(2) 0.099(3) Uani 1 1 d . . . . .
H18 H 0.8819 0.4419 0.3196 0.118 Uiso 1 1 calc R U . . .
C19 C 0.8072(3) 0.4243(4) 0.25798(18) 0.0676(17) Uani 1 1 d . . . . .
H19 H 0.8533 0.438 0.2351 0.081 Uiso 1 1 calc R U . . .
C20 C 0.7236(2) 0.4019(3) 0.23884(17) 0.0442(11) Uani 1 1 d . . . . .
C21 C 0.7087(2) 0.4002(3) 0.18387(16) 0.0387(10) Uani 1 1 d . . . . .
H21 H 0.6509 0.4114 0.1712 0.046 Uiso 1 1 calc R U . . .
C22 C 0.7781(2) 0.3823(3) 0.14938(16) 0.0384(10) Uani 1 1 d . . . . .
H22 H 0.8383 0.3784 0.1604 0.046 Uiso 1 1 calc R U . . .
C23 C 0.7554(2) 0.3701(3) 0.09743(16) 0.0364(10) Uani 1 1 d . . . . .
C24 C 0.8287(3) 0.3459(3) 0.06263(17) 0.0418(10) Uani 1 1 d . . . . .
H24 H 0.8889 0.3477 0.0738 0.05 Uiso 1 1 calc R U . . .
C25 C 0.8108(3) 0.3220(3) 0.01615(16) 0.0406(10) Uani 1 1 d . . . . .
H25 H 0.7514 0.3298 0.0047 0.049 Uiso 1 1 calc R U . . .
C26 C 0.8724(3) 0.2849(3) -0.01922(17) 0.0454(11) Uani 1 1 d . . . . .
C27 C 0.9515(3) 0.2501(3) -0.00270(19) 0.0508(12) Uani 1 1 d . . . . .
H27 H 0.9669 0.253 0.0319 0.061 Uiso 1 1 calc R U . . .
C28 C 1.0079(3) 0.2114(3) -0.0356(2) 0.0596(14) Uani 1 1 d . . . . .
H28 H 1.0614 0.1884 -0.0235 0.072 Uiso 1 1 calc R U . . .
C29 C 0.9869(3) 0.2059(4) -0.0859(2) 0.0712(17) Uani 1 1 d . . . . .
H29 H 1.0252 0.1786 -0.1083 0.085 Uiso 1 1 calc R U . . .
C30 C 0.9100(3) 0.2403(3) -0.1034(2) 0.0658(16) Uani 1 1 d . . . . .
H30 H 0.8959 0.2375 -0.1382 0.079 Uiso 1 1 calc R U . . .
C31 C 0.8524(3) 0.2791(3) -0.07069(18) 0.0526(12) Uani 1 1 d . . . . .
C32 C 0.7701(3) 0.3154(4) -0.09154(19) 0.0591(14) Uani 1 1 d . . . . .
C33 C 0.5673(3) 0.3572(3) 0.25820(19) 0.0488(12) Uani 1 1 d . . . . .
O1 O 0.67712(17) 0.37399(19) 0.08114(11) 0.0477(8) Uani 1 1 d . . . . .
Ni1 Ni 0.74316(3) 0.49375(3) 0.14109(2) 0.03892(18) Uani 1 1 d . . . . .
P1 P 0.81678(7) 0.56751(8) 0.08891(5) 0.0482(3) Uani 1 1 d . . . . .
P2 P 0.65440(8) 0.58862(8) 0.16018(6) 0.0548(4) Uani 1 1 d . . . . .
F1 F 0.7636(2) 0.3923(2) -0.08154(13) 0.0746(9) Uani 1 1 d . . . . .
F2 F 0.69459(17) 0.28352(19) -0.07387(11) 0.0664(8) Uani 1 1 d . . . . .
F3 F 0.7637(2) 0.3092(3) -0.14169(12) 0.0988(14) Uani 1 1 d . . . . .
F4 F 0.52492(14) 0.41185(16) 0.23075(11) 0.0547(7) Uani 1 1 d . . . . .
F5 F 0.56635(19) 0.29198(17) 0.22959(13) 0.0701(9) Uani 1 1 d . . . . .
F6 F 0.51263(17) 0.34166(18) 0.29724(12) 0.0671(8) Uani 1 1 d . . . . .



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

_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
C1 C2 1.544(7) . ?
C1 P1 1.838(6) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C2 P2 1.832(6) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 C4 1.403(17) . ?
C3 C5 1.539(17) . ?
C3 P2 1.799(17) . ?
C3 H3 1 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C3A C4A 1.42(2) . ?
C3A C5A 1.55(2) . ?
C3A P2 1.96(2) . ?
C3A H3A 1 . ?
C4A H4A1 0.98 . ?
C4A H4A2 0.98 . ?
C4A H4A3 0.98 . ?
C5A H5A1 0.98 . ?
C5A H5A2 0.98 . ?
C5A H5A3 0.98 . ?
C6 C7 1.517(8) . ?
C6 C8 1.537(7) . ?
C6 P2 1.857(5) . ?
C6 H6 1 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 C11 1.529(7) . ?
C9 C10 1.541(7) . ?
C9 P1 1.847(5) . ?
C9 H9 1 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 C14 1.522(8) . ?
C12 C13 1.530(8) . ?
C12 P1 1.847(4) . ?
C12 H12 1 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 C16 1.388(7) . ?
C15 C20 1.397(6) . ?
C15 C33 1.495(6) . ?
C16 C17 1.374(8) . ?
C16 H16 0.95 . ?
C17 C18 1.382(8) . ?
C17 H17 0.95 . ?
C18 C19 1.360(7) . ?
C18 H18 0.95 . ?
C19 C20 1.406(6) . ?
C19 H19 0.95 . ?
C20 C21 1.480(6) . ?
C21 C22 1.421(5) . ?
C21 Ni1 2.027(4) . ?
C21 H21 0.95 . ?
C22 C23 1.439(6) . ?
C22 Ni1 1.984(4) . ?
C22 H22 0.95 . ?
C23 O1 1.253(4) . ?
C23 C24 1.495(5) . ?
C23 Ni1 2.414(4) . ?
C24 C25 1.330(6) . ?
C24 H24 0.95 . ?
C25 C26 1.463(6) . ?
C25 H25 0.95 . ?
C26 C27 1.396(6) . ?
C26 C31 1.406(6) . ?
C27 C28 1.384(6) . ?
C27 H27 0.95 . ?
C28 C29 1.378(8) . ?
C28 H28 0.95 . ?
C29 C30 1.374(8) . ?
C29 H29 0.95 . ?
C30 C31 1.393(6) . ?
C30 H30 0.95 . ?
C31 C32 1.487(7) . ?
C32 F2 1.341(6) . ?
C32 F1 1.341(6) . ?
C32 F3 1.342(6) . ?
C33 F4 1.343(5) . ?
C33 F5 1.348(5) . ?
C33 F6 1.350(5) . ?
Ni1 P2 2.1548(13) . ?
Ni1 P1 2.1743(14) . ?

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
C2 C1 P1 110.7(4) . . ?
C2 C1 H1A 109.5 . . ?
P1 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
C1 C2 P2 111.9(4) . . ?
C1 C2 H2A 109.2 . . ?
P2 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
P2 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C4 C3 C5 116.1(12) . . ?
C4 C3 P2 110.0(10) . . ?
C5 C3 P2 112.4(10) . . ?
C4 C3 H3 105.8 . . ?
C5 C3 H3 105.8 . . ?
P2 C3 H3 105.8 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4A C3A C5A 101.8(13) . . ?
C4A C3A P2 121.4(13) . . ?
C5A C3A P2 107.9(11) . . ?
C4A C3A H3A 108.4 . . ?
C5A C3A H3A 108.4 . . ?
P2 C3A H3A 108.4 . . ?
C3A C4A H4A1 109.5 . . ?
C3A C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
C3A C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
C3A C5A H5A1 109.5 . . ?
C3A C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
C3A C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
C7 C6 C8 110.3(5) . . ?
C7 C6 P2 110.4(3) . . ?
C8 C6 P2 115.0(4) . . ?
C7 C6 H6 106.9 . . ?
C8 C6 H6 106.9 . . ?
P2 C6 H6 106.9 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C9 C10 110.7(4) . . ?
C11 C9 P1 115.1(4) . . ?
C10 C9 P1 110.8(3) . . ?
C11 C9 H9 106.6 . . ?
C10 C9 H9 106.6 . . ?
P1 C9 H9 106.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C12 C13 109.8(5) . . ?
C14 C12 P1 111.8(4) . . ?
C13 C12 P1 110.4(3) . . ?
C14 C12 H12 108.3 . . ?
C13 C12 H12 108.3 . . ?
P1 C12 H12 108.3 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 121.1(4) . . ?
C16 C15 C33 117.9(4) . . ?
C20 C15 C33 121.0(4) . . ?
C17 C16 C15 120.9(5) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 118.8(5) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C19 C18 C17 120.7(5) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 122.2(4) . . ?
C18 C19 H19 118.9 . . ?
C20 C19 H19 118.9 . . ?
C15 C20 C19 116.3(4) . . ?
C15 C20 C21 123.8(4) . . ?
C19 C20 C21 119.9(4) . . ?
C22 C21 C20 122.2(3) . . ?
C22 C21 Ni1 67.6(2) . . ?
C20 C21 Ni1 120.1(3) . . ?
C22 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
Ni1 C21 H21 82.8 . . ?
C21 C22 C23 118.6(3) . . ?
C21 C22 Ni1 70.9(2) . . ?
C23 C22 Ni1 88.2(3) . . ?
C21 C22 H22 120.7 . . ?
C23 C22 H22 120.7 . . ?
Ni1 C22 H22 110.6 . . ?
O1 C23 C22 123.1(4) . . ?
O1 C23 C24 119.3(4) . . ?
C22 C23 C24 117.4(3) . . ?
O1 C23 Ni1 92.8(3) . . ?
C22 C23 Ni1 55.2(2) . . ?
C24 C23 Ni1 126.5(3) . . ?
C25 C24 C23 120.8(4) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 127.1(4) . . ?
C24 C25 H25 116.5 . . ?
C26 C25 H25 116.5 . . ?
C27 C26 C31 117.3(4) . . ?
C27 C26 C25 121.2(4) . . ?
C31 C26 C25 121.5(4) . . ?
C28 C27 C26 121.4(5) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C29 C28 C27 120.5(5) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 C28 119.5(5) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C30 C31 120.7(5) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C26 120.7(4) . . ?
C30 C31 C32 118.6(5) . . ?
C26 C31 C32 120.8(4) . . ?
F2 C32 F1 105.3(4) . . ?
F2 C32 F3 104.9(4) . . ?
F1 C32 F3 105.6(5) . . ?
F2 C32 C31 113.7(5) . . ?
F1 C32 C31 113.1(4) . . ?
F3 C32 C31 113.5(4) . . ?
F4 C33 F5 105.1(4) . . ?
F4 C33 F6 105.5(3) . . ?
F5 C33 F6 105.4(4) . . ?
F4 C33 C15 112.7(4) . . ?
F5 C33 C15 114.3(4) . . ?
F6 C33 C15 113.0(4) . . ?
C22 Ni1 C21 41.48(16) . . ?
C22 Ni1 P2 148.87(12) . . ?
C21 Ni1 P2 107.52(12) . . ?
C22 Ni1 P1 119.39(12) . . ?
C21 Ni1 P1 160.60(12) . . ?
P2 Ni1 P1 91.72(5) . . ?
C22 Ni1 C23 36.57(15) . . ?
C21 Ni1 C23 66.57(16) . . ?
P2 Ni1 C23 144.66(10) . . ?
P1 Ni1 C23 99.14(11) . . ?
C1 P1 C9 104.8(3) . . ?
C1 P1 C12 101.8(3) . . ?
C9 P1 C12 104.0(2) . . ?
C1 P1 Ni1 106.36(18) . . ?
C9 P1 Ni1 118.92(16) . . ?
C12 P1 Ni1 118.89(19) . . ?
C3 P2 C2 96.4(6) . . ?
C3 P2 C6 101.2(6) . . ?
C2 P2 C6 104.1(3) . . ?
C2 P2 C3A 110.7(6) . . ?
C6 P2 C3A 107.2(6) . . ?
C3 P2 Ni1 128.6(6) . . ?
C2 P2 Ni1 106.34(16) . . ?
C6 P2 Ni1 116.18(16) . . ?
C3A P2 Ni1 112.0(6) . . ?

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
P1 C1 C2 P2 40.2(6) . . . . ?
C20 C15 C16 C17 1.3(9) . . . . ?
C33 C15 C16 C17 -179.9(6) . . . . ?
C15 C16 C17 C18 -1.6(12) . . . . ?
C16 C17 C18 C19 1.3(13) . . . . ?
C17 C18 C19 C20 -0.6(12) . . . . ?
C16 C15 C20 C19 -0.6(8) . . . . ?
C33 C15 C20 C19 -179.3(5) . . . . ?
C16 C15 C20 C21 179.8(5) . . . . ?
C33 C15 C20 C21 1.1(7) . . . . ?
C18 C19 C20 C15 0.3(9) . . . . ?
C18 C19 C20 C21 179.9(6) . . . . ?
C15 C20 C21 C22 -148.9(5) . . . . ?
C19 C20 C21 C22 31.5(7) . . . . ?
C15 C20 C21 Ni1 130.0(4) . . . . ?
C19 C20 C21 Ni1 -49.5(6) . . . . ?
C20 C21 C22 C23 170.7(4) . . . . ?
Ni1 C21 C22 C23 -76.9(4) . . . . ?
C20 C21 C22 Ni1 -112.4(4) . . . . ?
C21 C22 C23 O1 -0.5(7) . . . . ?
Ni1 C22 C23 O1 -67.5(4) . . . . ?
C21 C22 C23 C24 -175.9(4) . . . . ?
Ni1 C22 C23 C24 117.1(4) . . . . ?
C21 C22 C23 Ni1 67.0(4) . . . . ?
O1 C23 C24 C25 -6.0(7) . . . . ?
C22 C23 C24 C25 169.6(4) . . . . ?
Ni1 C23 C24 C25 -125.0(4) . . . . ?
C23 C24 C25 C26 -169.3(4) . . . . ?
C24 C25 C26 C27 18.8(7) . . . . ?
C24 C25 C26 C31 -164.7(5) . . . . ?
C31 C26 C27 C28 0.0(7) . . . . ?
C25 C26 C27 C28 176.6(4) . . . . ?
C26 C27 C28 C29 -0.4(8) . . . . ?
C27 C28 C29 C30 1.0(9) . . . . ?
C28 C29 C30 C31 -1.3(9) . . . . ?
C29 C30 C31 C26 0.9(8) . . . . ?
C29 C30 C31 C32 180.0(5) . . . . ?
C27 C26 C31 C30 -0.3(7) . . . . ?
C25 C26 C31 C30 -176.9(5) . . . . ?
C27 C26 C31 C32 -179.3(5) . . . . ?
C25 C26 C31 C32 4.1(7) . . . . ?
C30 C31 C32 F2 116.4(5) . . . . ?
C26 C31 C32 F2 -64.6(7) . . . . ?
C30 C31 C32 F1 -123.5(5) . . . . ?
C26 C31 C32 F1 55.5(7) . . . . ?
C30 C31 C32 F3 -3.3(8) . . . . ?
C26 C31 C32 F3 175.7(5) . . . . ?
C16 C15 C33 F4 121.3(5) . . . . ?
C20 C15 C33 F4 -60.0(6) . . . . ?
C16 C15 C33 F5 -118.9(5) . . . . ?
C20 C15 C33 F5 59.9(6) . . . . ?
C16 C15 C33 F6 1.8(6) . . . . ?
C20 C15 C33 F6 -179.5(4) . . . . ?
C2 C1 P1 C9 96.3(5) . . . . ?
C2 C1 P1 C12 -155.7(5) . . . . ?
C2 C1 P1 Ni1 -30.5(5) . . . . ?
C11 C9 P1 C1 55.5(4) . . . . ?
C10 C9 P1 C1 -71.1(4) . . . . ?
C11 C9 P1 C12 -51.0(4) . . . . ?
C10 C9 P1 C12 -177.6(4) . . . . ?
C11 C9 P1 Ni1 174.1(3) . . . . ?
C10 C9 P1 Ni1 47.5(4) . . . . ?
C14 C12 P1 C1 -166.6(4) . . . . ?
C13 C12 P1 C1 70.9(6) . . . . ?
C14 C12 P1 C9 -57.9(4) . . . . ?
C13 C12 P1 C9 179.6(5) . . . . ?
C14 C12 P1 Ni1 77.1(4) . . . . ?
C13 C12 P1 Ni1 -45.4(6) . . . . ?
C4 C3 P2 C2 162.4(10) . . . . ?
C5 C3 P2 C2 -66.6(10) . . . . ?
C4 C3 P2 C6 56.5(11) . . . . ?
C5 C3 P2 C6 -172.4(9) . . . . ?
C4 C3 P2 C3A -55(3) . . . . ?
C5 C3 P2 C3A 76(3) . . . . ?
C4 C3 P2 Ni1 -80.8(12) . . . . ?
C5 C3 P2 Ni1 50.3(12) . . . . ?
C1 C2 P2 C3 102.0(7) . . . . ?
C1 C2 P2 C6 -154.7(4) . . . . ?
C1 C2 P2 C3A 90.4(7) . . . . ?
C1 C2 P2 Ni1 -31.5(5) . . . . ?
C7 C6 P2 C3 174.3(7) . . . . ?
C8 C6 P2 C3 48.7(7) . . . . ?
C7 C6 P2 C2 74.7(5) . . . . ?
C8 C6 P2 C2 -50.9(5) . . . . ?
C7 C6 P2 C3A -168.0(7) . . . . ?
C8 C6 P2 C3A 66.4(8) . . . . ?
C7 C6 P2 Ni1 -41.9(5) . . . . ?
C8 C6 P2 Ni1 -167.4(4) . . . . ?

