# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

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

data_ic16620_sq
_database_code_depnum_ccdc_archive 'CCDC 1450222'
_audit_update_record             
;
2016-03-29 deposited with the CCDC.
2016-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H39 F12 N7 Ni2 O11'
_chemical_formula_weight         1283.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   20.1055(6)
_cell_length_b                   18.0229(5)
_cell_length_c                   15.0825(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.727(3)
_cell_angle_gamma                90
_cell_volume                     5464.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8012
_cell_measurement_theta_min      3.6790
_cell_measurement_theta_max      26.5590

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_F_000             2608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.796
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.97741
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27720
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.815
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.956
_reflns_number_total             9191
_reflns_number_gt                6709
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_cell_refinement       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_data_reduction        
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_structure_solution    SHELX
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_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)+(0.0754P)²+7.0239P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9191
_refine_ls_number_parameters     794
_refine_ls_number_restraints     408
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1479
_refine_ls_wR_factor_gt          0.1295
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Ni1 Ni 0.33917(2) 0.43887(3) 0.10899(3) 0.02530(15) Uani 1 1 d . . . . .
Ni2 Ni 0.16029(3) 0.40700(3) 0.33443(3) 0.02922(16) Uani 1 1 d . . . . .
F1 F 0.41198(15) 0.51132(19) 0.30870(19) 0.0697(9) Uani 1 1 d . . . . .
F2 F 0.38634(17) 0.4488(2) 0.4216(2) 0.0821(11) Uani 1 1 d . . . . .
F3 F 0.34637(18) 0.5560(2) 0.4030(3) 0.0947(13) Uani 1 1 d . . . . .
F4 F 0.54584(14) 0.36683(19) 0.2356(2) 0.0701(9) Uani 1 1 d . . . . .
F5 F 0.50900(19) 0.2587(2) 0.2194(3) 0.1039(14) Uani 1 1 d . . . . .
F6 F 0.50143(15) 0.3123(2) 0.3448(2) 0.0798(11) Uani 1 1 d . . . . .
F7 F 0.1467(2) 0.5341(4) -0.1053(3) 0.137(2) Uani 1 1 d . . . . .
F8 F 0.14273(19) 0.5798(2) 0.0224(4) 0.128(2) Uani 1 1 d . . . . .
F9 F 0.12196(15) 0.46739(18) 0.0015(2) 0.0693(9) Uani 1 1 d . . . . .
F10 F -0.0430(2) 0.2767(3) 0.2808(4) 0.153(3) Uani 1 1 d . . . . .
F11 F -0.07473(16) 0.3851(2) 0.2590(3) 0.0945(13) Uani 1 1 d . . . . .
F12 F -0.05822(16) 0.3159(2) 0.1529(2) 0.0849(11) Uani 1 1 d . . . . .
O1 O 0.29844(14) 0.47011(15) 0.23018(18) 0.0342(7) Uani 1 1 d . . . . .
O2 O 0.25700(14) 0.43960(15) 0.36379(18) 0.0351(7) Uani 1 1 d . . . . .
O3 O 0.42576(13) 0.39819(15) 0.16885(18) 0.0331(7) Uani 1 1 d . . . . .
O4 O 0.38206(15) 0.32305(19) 0.2718(2) 0.0501(9) Uani 1 1 d . . . . .
O5 O 0.24805(14) 0.47106(16) 0.06053(19) 0.0346(7) Uani 1 1 d . . . . .
O6 O 0.27273(18) 0.5246(2) -0.0682(2) 0.0659(11) Uani 1 1 d . . . . .
O7 O 0.06067(14) 0.37510(16) 0.30654(19) 0.0358(7) Uani 1 1 d . . . . .
O8 O 0.06438(16) 0.36444(18) 0.1582(2) 0.0463(8) Uani 1 1 d . . . . .
O9 O 0.16148(14) 0.45516(15) 0.21326(18) 0.0333(7) Uani 1 1 d . . . . .
N1 N 0.37990(16) 0.54393(18) 0.0847(2) 0.0295(8) Uani 1 1 d . . . . .
N2 N 0.38282(15) 0.42342(17) -0.0083(2) 0.0255(7) Uani 1 1 d . . . . .
N3 N 0.31327(16) 0.32599(17) 0.0757(2) 0.0262(7) Uani 1 1 d . . . . .
N4 N 0.24762(16) 0.30663(17) 0.1962(2) 0.0268(7) Uani 1 1 d . . . . .
N5 N 0.19226(15) 0.29389(17) 0.3264(2) 0.0262(7) Uani 1 1 d . . . . .
N6 N 0.14071(17) 0.36766(19) 0.4555(2) 0.0312(8) Uani 1 1 d . . . . .
N7 N 0.12352(18) 0.50218(19) 0.3995(2) 0.0361(8) Uani 1 1 d . . . . .
C1 C 0.3714(2) 0.6050(2) 0.1324(3) 0.0355(10) Uani 1 1 d . . . . .
H1A H 0.3471 0.6017 0.1859 0.043 Uiso 1 1 calc R U . . .
C2 C 0.3966(2) 0.6731(2) 0.1075(3) 0.0409(11) Uani 1 1 d . . . . .
H2A H 0.3891 0.7160 0.1426 0.049 Uiso 1 1 calc R U . . .
C3 C 0.4326(2) 0.6776(3) 0.0310(3) 0.0426(11) Uani 1 1 d . . . . .
H3A H 0.4512 0.7236 0.0131 0.051 Uiso 1 1 calc R U . . .
C4 C 0.4415(2) 0.6148(2) -0.0196(3) 0.0375(10) Uani 1 1 d . . . . .
H4A H 0.4665 0.6169 -0.0725 0.045 Uiso 1 1 calc R U . . .
C5 C 0.41348(19) 0.5486(2) 0.0077(3) 0.0297(9) Uani 1 1 d . . . . .
C6 C 0.41589(19) 0.4799(2) -0.0445(3) 0.0296(9) Uani 1 1 d . . . . .
C7 C 0.4475(2) 0.4702(2) -0.1257(3) 0.0358(10) Uani 1 1 d . . . . .
H7A H 0.4720 0.5096 -0.1514 0.043 Uiso 1 1 calc R U . . .
C8 C 0.4424(2) 0.4033(2) -0.1673(3) 0.0375(10) Uani 1 1 d . . . . .
H8A H 0.4632 0.3965 -0.2229 0.045 Uiso 1 1 calc R U . . .
C9 C 0.4079(2) 0.3454(2) -0.1302(3) 0.0330(10) Uani 1 1 d . . . . .
H9A H 0.4042 0.2989 -0.1595 0.040 Uiso 1 1 calc R U . . .
C10 C 0.37864(19) 0.3573(2) -0.0485(3) 0.0287(9) Uani 1 1 d . . . . .
C11 C 0.34209(19) 0.3009(2) 0.0030(3) 0.0279(9) Uani 1 1 d . . . . .
C12 C 0.3385(2) 0.2258(2) -0.0239(3) 0.0337(10) Uani 1 1 d . . . . .
H12A H 0.3540 0.2110 -0.0804 0.040 Uiso 1 1 calc R U . . .
C13 C 0.3126(2) 0.1754(2) 0.0324(3) 0.0334(10) Uani 1 1 d . . . . .
H13A H 0.3113 0.1245 0.0163 0.040 Uiso 1 1 calc R U . . .
C14 C 0.28732(19) 0.1986(2) 0.1158(3) 0.0283(9) Uani 1 1 d . . . . .
C15 C 0.28202(19) 0.2764(2) 0.1306(3) 0.0274(9) Uani 1 1 d . . . . .
C16 C 0.2668(2) 0.1502(2) 0.1835(3) 0.0293(9) Uani 1 1 d . . . . .
C17 C 0.23849(19) 0.1824(2) 0.2587(3) 0.0294(9) Uani 1 1 d . . . . .
C18 C 0.22574(19) 0.2600(2) 0.2584(2) 0.0258(9) Uani 1 1 d . . . . .
C19 C 0.2242(2) 0.1432(2) 0.3376(3) 0.0353(10) Uani 1 1 d . . . . .
H19A H 0.2349 0.0920 0.3423 0.042 Uiso 1 1 calc R U . . .
C20 C 0.1954(2) 0.1785(2) 0.4059(3) 0.0355(10) Uani 1 1 d . . . . .
H20A H 0.1862 0.1525 0.4591 0.043 Uiso 1 1 calc R U . . .
C21 C 0.1792(2) 0.2540(2) 0.3979(3) 0.0303(9) Uani 1 1 d . . . . .
C22 C 0.14768(19) 0.2954(2) 0.4714(3) 0.0298(9) Uani 1 1 d . . . . .
C23 C 0.1267(2) 0.2643(2) 0.5499(3) 0.0354(10) Uani 1 1 d . . . . .
H23A H 0.1316 0.2127 0.5607 0.042 Uiso 1 1 calc R U . . .
C24 C 0.0983(2) 0.3102(3) 0.6123(3) 0.0403(11) Uani 1 1 d . . . . .
H24A H 0.0841 0.2904 0.6672 0.048 Uiso 1 1 calc R U . . .
C25 C 0.0906(2) 0.3845(3) 0.5948(3) 0.0421(11) Uani 1 1 d . . . . .
H25A H 0.0707 0.4162 0.6372 0.051 Uiso 1 1 calc R U . . .
C26 C 0.1121(2) 0.4126(2) 0.5147(3) 0.0347(10) Uani 1 1 d . . . . .
C27 C 0.1041(2) 0.4897(2) 0.4839(3) 0.0376(10) Uani 1 1 d . . . . .
C28 C 0.0775(3) 0.5462(3) 0.5351(3) 0.0488(12) Uani 1 1 d . . . . .
H28A H 0.0638 0.5366 0.5940 0.059 Uiso 1 1 calc R U . . .
C29 C 0.0712(3) 0.6161(3) 0.4995(4) 0.0565(14) Uani 1 1 d . . . . .
H29A H 0.0529 0.6553 0.5334 0.068 Uiso 1 1 calc R U . . .
C30 C 0.0918(3) 0.6284(3) 0.4145(3) 0.0529(13) Uani 1 1 d . . . . .
H30A H 0.0882 0.6765 0.3889 0.064 Uiso 1 1 calc R U . . .
C31 C 0.1178(2) 0.5704(2) 0.3665(3) 0.0431(11) Uani 1 1 d . . . . .
H31A H 0.1320 0.5794 0.3077 0.052 Uiso 1 1 calc R U . . .
C32 C 0.2776(2) 0.0691(2) 0.1760(3) 0.0411(9) Uani 0.931(4) 1 d D U P A 1
C33 C 0.3397(3) 0.0423(3) 0.1524(3) 0.0443(11) Uani 0.931(4) 1 d D U P A 1
H33A H 0.3747 0.0761 0.1404 0.053 Uiso 0.931(4) 1 calc R U P A 1
C34 C 0.3509(3) -0.0332(3) 0.1463(4) 0.0529(12) Uani 0.931(4) 1 d D U P A 1
H34A H 0.3933 -0.0513 0.1294 0.063 Uiso 0.931(4) 1 calc R U P A 1
C35 C 0.2997(3) -0.0826(3) 0.1651(3) 0.0543(10) Uani 0.931(4) 1 d D U P A 1
H35A H 0.3070 -0.1345 0.1608 0.065 Uiso 0.931(4) 1 calc R U P A 1
C36 C 0.2393(3) -0.0567(3) 0.1896(4) 0.0536(12) Uani 0.931(4) 1 d D U P A 1
H36A H 0.2048 -0.0907 0.2029 0.064 Uiso 0.931(4) 1 calc R U P A 1
C37 C 0.2276(3) 0.0191(3) 0.1952(3) 0.0458(11) Uani 0.931(4) 1 d D U P A 1
H37A H 0.1851 0.0366 0.2123 0.055 Uiso 0.931(4) 1 calc R U P A 1
C32' C 0.2776(2) 0.0691(2) 0.1760(3) 0.0411(9) Uani 0.069(4) 1 d D U P A 2
C33' C 0.306(3) 0.0298(15) 0.246(2) 0.0481(19) Uani 0.069(4) 1 d D U P A 2
H33B H 0.3201 0.0561 0.2973 0.058 Uiso 0.069(4) 1 calc R U P A 2
C34' C 0.316(3) -0.0463(15) 0.242(2) 0.0484(19) Uani 0.069(4) 1 d D U P A 2
H34B H 0.3336 -0.0725 0.2921 0.058 Uiso 0.069(4) 1 calc R U P A 2
C35' C 0.2997(3) -0.0826(3) 0.1651(3) 0.0543(10) Uani 0.069(4) 1 d D U P A 2
H35B H 0.3128 -0.1328 0.1577 0.065 Uiso 0.069(4) 1 calc R U P A 2
C36' C 0.265(3) -0.0481(15) 0.099(3) 0.0484(19) Uani 0.069(4) 1 d D U P A 2
H36B H 0.2485 -0.0758 0.0496 0.058 Uiso 0.069(4) 1 calc R U P A 2
C37' C 0.253(3) 0.0283(15) 0.104(3) 0.0481(19) Uani 0.069(4) 1 d D U P A 2
H37B H 0.2291 0.0526 0.0578 0.058 Uiso 0.069(4) 1 calc R U P A 2
C38 C 0.3005(2) 0.4634(2) 0.3126(3) 0.0337(10) Uani 1 1 d . . . . .
C39 C 0.3618(2) 0.4942(3) 0.3610(3) 0.0445(12) Uani 1 1 d . . . . .
C40 C 0.4275(2) 0.3514(2) 0.2306(3) 0.0331(10) Uani 1 1 d . . . . .
C41 C 0.4965(2) 0.3245(3) 0.2577(3) 0.0508(13) Uani 1 1 d . . . . .
C42 C 0.2358(2) 0.5054(3) -0.0082(3) 0.0408(11) Uani 1 1 d . . . . .
C43 C 0.1621(3) 0.5226(3) -0.0233(3) 0.0512(13) Uani 1 1 d . . . . .
C44 C 0.0376(2) 0.3602(2) 0.2315(3) 0.0341(10) Uani 1 1 d . . . . .
C45 C -0.0342(2) 0.3337(3) 0.2311(3) 0.0426(11) Uani 1 1 d . . . . .
O10 O 0.7397(2) 0.2369(2) 0.2826(3) 0.0789(12) Uani 1 1 d . . . . .
C46 C 0.7891(4) 0.2379(4) 0.4251(6) 0.107(3) Uani 1 1 d . . . . .
H46A H 0.8269 0.2194 0.4604 0.160 Uiso 1 1 calc R U . . .
H46B H 0.7896 0.2922 0.4249 0.160 Uiso 1 1 calc R U . . .
H46C H 0.7475 0.2203 0.4510 0.160 Uiso 1 1 calc R U . . .
C47 C 0.7942(4) 0.2099(5) 0.3320(6) 0.096(2) Uani 1 1 d . . . . .
H47A H 0.8362 0.2271 0.3055 0.115 Uiso 1 1 calc R U . . .
H47B H 0.7940 0.1549 0.3316 0.115 Uiso 1 1 calc R U . . .
C48 C 0.7438(4) 0.2207(5) 0.1916(5) 0.106(3) Uani 1 1 d . . . . .
H48A H 0.7463 0.1663 0.1828 0.127 Uiso 1 1 calc R U . . .
H48B H 0.7844 0.2433 0.1669 0.127 Uiso 1 1 calc R U . . .
C49 C 0.6839(5) 0.2509(7) 0.1458(5) 0.144(4) Uani 1 1 d . . . . .
H49A H 0.6862 0.2399 0.0823 0.216 Uiso 1 1 calc R U . . .
H49B H 0.6440 0.2280 0.1704 0.216 Uiso 1 1 calc R U . . .
H49C H 0.6821 0.3047 0.1546 0.216 Uiso 1 1 calc R U . . .
O11 O 0.0593(2) 0.3615(2) 0.7994(3) 0.0824(13) Uani 1 1 d . . . . .
C50 C 0.0022(3) 0.3389(3) 0.9312(3) 0.0567(14) Uani 1 1 d . . . . .
H50A H -0.0298 0.3662 0.9671 0.085 Uiso 1 1 calc R U . . .
H50B H -0.0177 0.2920 0.9113 0.085 Uiso 1 1 calc R U . . .
H50C H 0.0422 0.3285 0.9670 0.085 Uiso 1 1 calc R U . . .
C51 C 0.0203(3) 0.3839(3) 0.8533(3) 0.0492(12) Uani 1 1 d . . . . .
C52 C -0.0085(3) 0.4588(3) 0.8459(4) 0.0701(17) Uani 1 1 d . . . . .
H52A H -0.0388 0.4673 0.8952 0.105 Uiso 1 1 calc R U . . .
H52B H 0.0273 0.4958 0.8480 0.105 Uiso 1 1 calc R U . . .
H52C H -0.0330 0.4633 0.7896 0.105 Uiso 1 1 calc R U . . .


_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
Ni1 N2 2.005(3) . ?
Ni1 O5 2.048(3) . ?
Ni1 O3 2.084(3) . ?
Ni1 O1 2.090(3) . ?
Ni1 N1 2.097(3) . ?
Ni1 N3 2.158(3) . ?
Ni2 N6 2.002(3) . ?
Ni2 O9 2.024(3) . ?
Ni2 O2 2.074(3) . ?
Ni2 N7 2.115(3) . ?
Ni2 O7 2.121(3) . ?
Ni2 N5 2.141(3) . ?
F1 C39 1.325(5) . ?
F2 C39 1.319(6) . ?
F3 C39 1.320(6) . ?
F4 C41 1.298(5) . ?
F5 C41 1.343(6) . ?
F6 C41 1.334(6) . ?
F7 C43 1.287(6) . ?
F8 C43 1.302(6) . ?
F9 C43 1.337(6) . ?
F10 C45 1.286(6) . ?
F11 C45 1.307(6) . ?
F12 C45 1.308(6) . ?
O1 C38 1.249(5) . ?
O2 C38 1.250(5) . ?
O3 C40 1.257(5) . ?
O4 C40 1.224(5) . ?
O5 C42 1.230(5) . ?
O6 C42 1.226(5) . ?
O7 C44 1.246(5) . ?
O8 C44 1.238(5) . ?
N1 C1 1.327(5) . ?
N1 C5 1.353(5) . ?
N2 C6 1.336(5) . ?
N2 C10 1.339(5) . ?
N3 C11 1.326(5) . ?
N3 C15 1.375(5) . ?
N4 C15 1.331(5) . ?
N4 C18 1.338(5) . ?
N5 C21 1.325(5) . ?
N5 C18 1.376(5) . ?
N6 C22 1.331(5) . ?
N6 C26 1.340(5) . ?
N7 C31 1.331(5) . ?
N7 C27 1.355(5) . ?
C1 C2 1.382(6) . ?
C2 C3 1.371(6) . ?
C3 C4 1.378(6) . ?
C4 C5 1.383(6) . ?
C5 C6 1.470(6) . ?
C6 C7 1.397(5) . ?
C7 C8 1.362(6) . ?
C8 C9 1.377(6) . ?
C9 C10 1.388(5) . ?
C10 C11 1.482(5) . ?
C11 C12 1.414(6) . ?
C12 C13 1.351(6) . ?
C13 C14 1.425(5) . ?
C14 C16 1.408(5) . ?
C14 C15 1.425(5) . ?
C16 C17 1.401(5) . ?
C16 C32' 1.483(6) . ?
C16 C32 1.483(6) . ?
C17 C19 1.416(5) . ?
C17 C18 1.422(5) . ?
C19 C20 1.348(6) . ?
C20 C21 1.404(6) . ?
C21 C22 1.484(5) . ?
C22 C23 1.381(5) . ?
C23 C24 1.382(6) . ?
C24 C25 1.372(6) . ?
C25 C26 1.385(6) . ?
C26 C27 1.473(6) . ?
C27 C28 1.388(6) . ?
C28 C29 1.374(7) . ?
C29 C30 1.371(7) . ?
C30 C31 1.378(6) . ?
C32 C37 1.383(7) . ?
C32 C33 1.390(7) . ?
C33 C34 1.384(7) . ?
C34 C35 1.394(8) . ?
C35 C36 1.355(8) . ?
C36 C37 1.388(7) . ?
C32' C33' 1.387(19) . ?
C32' C37' 1.395(19) . ?
C33' C34' 1.39(2) . ?
C34' C35' 1.37(2) . ?
C35' C36' 1.36(2) . ?
C36' C37' 1.40(2) . ?
C38 C39 1.530(7) . ?
C40 C41 1.520(7) . ?
C42 C43 1.529(7) . ?
C44 C45 1.522(6) . ?
O10 C47 1.403(8) . ?
O10 C48 1.407(8) . ?
C46 C47 1.496(10) . ?
C48 C49 1.483(11) . ?
O11 C51 1.207(6) . ?
C50 C51 1.478(7) . ?
C51 C52 1.473(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ni1 O5 97.12(12) . . ?
N2 Ni1 O3 87.76(12) . . ?
O5 Ni1 O3 173.18(10) . . ?
N2 Ni1 O1 172.05(12) . . ?
O5 Ni1 O1 82.94(11) . . ?
O3 Ni1 O1 92.89(11) . . ?
N2 Ni1 N1 78.15(12) . . ?
O5 Ni1 N1 91.79(12) . . ?
O3 Ni1 N1 93.87(12) . . ?
O1 Ni1 N1 93.90(12) . . ?
N2 Ni1 N3 76.75(12) . . ?
O5 Ni1 N3 88.39(12) . . ?
O3 Ni1 N3 88.10(12) . . ?
O1 Ni1 N3 111.19(11) . . ?
N1 Ni1 N3 154.72(12) . . ?
N6 Ni2 O9 168.55(13) . . ?
N6 Ni2 O2 95.75(13) . . ?
O9 Ni2 O2 92.84(11) . . ?
N6 Ni2 N7 77.88(13) . . ?
O9 Ni2 N7 94.56(12) . . ?
O2 Ni2 N7 90.19(13) . . ?
N6 Ni2 O7 83.61(13) . . ?
O9 Ni2 O7 87.66(11) . . ?
O2 Ni2 O7 178.81(11) . . ?
N7 Ni2 O7 88.69(13) . . ?
N6 Ni2 N5 77.13(13) . . ?
O9 Ni2 N5 110.50(11) . . ?
O2 Ni2 N5 90.03(11) . . ?
N7 Ni2 N5 154.90(13) . . ?
O7 Ni2 N5 90.80(12) . . ?
C38 O1 Ni1 146.7(3) . . ?
C38 O2 Ni2 128.8(3) . . ?
C40 O3 Ni1 125.0(3) . . ?
C42 O5 Ni1 127.7(3) . . ?
C44 O7 Ni2 125.3(3) . . ?
C1 N1 C5 118.9(3) . . ?
C1 N1 Ni1 126.9(3) . . ?
C5 N1 Ni1 114.0(3) . . ?
C6 N2 C10 121.4(3) . . ?
C6 N2 Ni1 118.7(3) . . ?
C10 N2 Ni1 119.9(2) . . ?
C11 N3 C15 118.9(3) . . ?
C11 N3 Ni1 114.0(2) . . ?
C15 N3 Ni1 125.7(2) . . ?
C15 N4 C18 116.3(3) . . ?
C21 N5 C18 118.0(3) . . ?
C21 N5 Ni2 114.0(3) . . ?
C18 N5 Ni2 127.9(2) . . ?
C22 N6 C26 121.1(3) . . ?
C22 N6 Ni2 119.3(3) . . ?
C26 N6 Ni2 119.0(3) . . ?
C31 N7 C27 118.7(4) . . ?
C31 N7 Ni2 127.2(3) . . ?
C27 N7 Ni2 114.1(3) . . ?
N1 C1 C2 122.6(4) . . ?
C3 C2 C1 118.7(4) . . ?
C2 C3 C4 119.4(4) . . ?
C3 C4 C5 119.1(4) . . ?
N1 C5 C4 121.2(4) . . ?
N1 C5 C6 115.3(3) . . ?
C4 C5 C6 123.5(4) . . ?
N2 C6 C7 119.9(4) . . ?
N2 C6 C5 113.8(3) . . ?
C7 C6 C5 126.3(4) . . ?
C8 C7 C6 118.8(4) . . ?
C7 C8 C9 121.3(4) . . ?
C8 C9 C10 117.6(4) . . ?
N2 C10 C9 121.0(4) . . ?
N2 C10 C11 113.7(3) . . ?
C9 C10 C11 125.3(4) . . ?
N3 C11 C12 122.9(4) . . ?
N3 C11 C10 115.1(3) . . ?
C12 C11 C10 122.0(3) . . ?
C13 C12 C11 118.8(4) . . ?
C12 C13 C14 120.1(4) . . ?
C16 C14 C15 118.2(3) . . ?
C16 C14 C13 124.8(4) . . ?
C15 C14 C13 117.1(3) . . ?
N4 C15 N3 115.3(3) . . ?
N4 C15 C14 124.1(3) . . ?
N3 C15 C14 120.7(3) . . ?
C17 C16 C14 117.2(3) . . ?
C17 C16 C32' 122.1(4) . . ?
C14 C16 C32' 120.7(4) . . ?
C17 C16 C32 122.1(4) . . ?
C14 C16 C32 120.7(4) . . ?
C16 C17 C19 124.2(4) . . ?
C16 C17 C18 118.7(3) . . ?
C19 C17 C18 117.0(4) . . ?
N4 C18 N5 114.3(3) . . ?
N4 C18 C17 124.0(3) . . ?
N5 C18 C17 121.6(3) . . ?
C20 C19 C17 120.0(4) . . ?
C19 C20 C21 119.6(4) . . ?
N5 C21 C20 123.1(4) . . ?
N5 C21 C22 115.3(4) . . ?
C20 C21 C22 121.6(3) . . ?
N6 C22 C23 121.2(4) . . ?
N6 C22 C21 113.7(3) . . ?
C23 C22 C21 125.1(4) . . ?
C22 C23 C24 118.3(4) . . ?
C25 C24 C23 120.0(4) . . ?
C24 C25 C26 119.2(4) . . ?
N6 C26 C25 120.2(4) . . ?
N6 C26 C27 114.0(4) . . ?
C25 C26 C27 125.8(4) . . ?
N7 C27 C28 121.1(4) . . ?
N7 C27 C26 114.9(4) . . ?
C28 C27 C26 124.0(4) . . ?
C29 C28 C27 119.4(4) . . ?
C30 C29 C28 119.1(4) . . ?
C29 C30 C31 119.2(5) . . ?
N7 C31 C30 122.4(4) . . ?
C37 C32 C33 119.0(4) . . ?
C37 C32 C16 121.3(4) . . ?
C33 C32 C16 119.6(4) . . ?
C34 C33 C32 120.4(5) . . ?
C33 C34 C35 119.5(5) . . ?
C36 C35 C34 120.1(5) . . ?
C35 C36 C37 120.6(5) . . ?
C32 C37 C36 120.3(5) . . ?
C33' C32' C37' 117.3(16) . . ?
C33' C32' C16 120.3(12) . . ?
C37' C32' C16 122.0(12) . . ?
C34' C33' C32' 122(2) . . ?
C35' C34' C33' 118(2) . . ?
C36' C35' C34' 121.4(16) . . ?
C35' C36' C37' 120(2) . . ?
C32' C37' C36' 120(2) . . ?
O1 C38 O2 129.3(4) . . ?
O1 C38 C39 117.2(4) . . ?
O2 C38 C39 113.3(4) . . ?
F2 C39 F3 106.3(4) . . ?
F2 C39 F1 106.0(4) . . ?
F3 C39 F1 106.0(4) . . ?
F2 C39 C38 113.4(4) . . ?
F3 C39 C38 110.0(4) . . ?
F1 C39 C38 114.5(4) . . ?
O4 C40 O3 130.0(4) . . ?
O4 C40 C41 114.5(4) . . ?
O3 C40 C41 115.5(4) . . ?
F4 C41 F6 107.6(4) . . ?
F4 C41 F5 105.1(4) . . ?
F6 C41 F5 105.4(4) . . ?
F4 C41 C40 116.2(4) . . ?
F6 C41 C40 111.9(4) . . ?
F5 C41 C40 109.9(4) . . ?
O6 C42 O5 130.3(4) . . ?
O6 C42 C43 115.3(4) . . ?
O5 C42 C43 114.3(4) . . ?
F7 C43 F8 108.1(5) . . ?
F7 C43 F9 104.5(5) . . ?
F8 C43 F9 104.9(4) . . ?
F7 C43 C42 113.4(4) . . ?
F8 C43 C42 112.1(5) . . ?
F9 C43 C42 113.2(4) . . ?
O8 C44 O7 129.6(4) . . ?
O8 C44 C45 116.0(4) . . ?
O7 C44 C45 114.4(4) . . ?
F10 C45 F11 106.8(5) . . ?
F10 C45 F12 106.2(5) . . ?
F11 C45 F12 103.9(4) . . ?
F10 C45 C44 112.7(4) . . ?
F11 C45 C44 111.8(4) . . ?
F12 C45 C44 114.9(4) . . ?
C47 O10 C48 113.0(6) . . ?
O10 C47 C46 108.6(6) . . ?
O10 C48 C49 108.7(6) . . ?
O11 C51 C52 121.0(5) . . ?
O11 C51 C50 121.4(5) . . ?
C52 C51 C50 117.6(4) . . ?

_refine_diff_density_max         0.635
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.077



####################################################################### 
# 
# 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_ic16548
_database_code_depnum_ccdc_archive 'CCDC 1450223'
_audit_update_record             
;
2016-03-16 deposited with the CCDC.
2016-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H44 F12 N5 Ni2 O18'
_chemical_formula_weight         1240.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   16.6454(7)
_cell_length_b                   14.6305(8)
_cell_length_c                   21.2591(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.049(4)
_cell_angle_gamma                90.00
_cell_volume                     5177.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6351
_cell_measurement_theta_min      3.5920
_cell_measurement_theta_max      28.5410

_exptl_crystal_description       column
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2532
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87358
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25095
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.82
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8809
_reflns_number_gt                7473
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_cell_refinement       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_data_reduction        
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
 Divided the disordered atoms in two groups and restrained the anisotropic 
 displacement parameters to behave 'reasonably' by means of 
 'similar Uij' restraints, and geometrical restrained distances; 
 each representing one component of the disorder.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0484P)²+0.6106P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8809
_refine_ls_number_parameters     783
_refine_ls_number_restraints     438
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.0975
_refine_ls_wR_factor_gt          0.0893
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.09253(3) 0.00723(3) 0.19663(3) 0.02222(12) Uani 1 1 d . . .
Ni2 Ni 0.41664(3) -0.01837(3) 0.20126(3) 0.02289(12) Uani 1 1 d . . .
F1 F 0.0026(2) -0.0663(3) 0.40359(14) 0.0773(10) Uani 1 1 d U . .
F2 F -0.0725(3) 0.0356(3) 0.36887(17) 0.1014(13) Uani 1 1 d U . .
F3 F -0.1126(3) -0.1041(4) 0.37438(18) 0.1318(19) Uani 1 1 d U . .
F4 F 0.5000(3) 0.0589(4) 0.41602(16) 0.0988(14) Uani 1 1 d . . .
F5 F 0.5565(2) -0.0595(2) 0.38304(17) 0.0865(13) Uani 1 1 d . . .
F6 F 0.62269(19) 0.0627(3) 0.38522(16) 0.0785(12) Uani 1 1 d . . .
O1 O 0.03680(17) -0.0165(2) 0.28104(14) 0.0322(7) Uani 1 1 d . . .
O2 O -0.05463(17) -0.1257(2) 0.26077(14) 0.0361(7) Uani 1 1 d . . .
O3 O 0.17314(18) 0.0839(2) 0.24585(14) 0.0266(7) Uani 1 1 d . . .
H1 H 0.176(3) 0.138(3) 0.233(2) 0.040 Uiso 1 1 d . . .
H2 H 0.168(3) 0.077(4) 0.276(2) 0.040 Uiso 1 1 d . . .
O4 O 0.16755(19) -0.1007(2) 0.21302(15) 0.0274(7) Uani 1 1 d . . .
H3 H 0.206(3) -0.090(3) 0.224(2) 0.041 Uiso 1 1 d . . .
H4 H 0.164(3) -0.134(3) 0.191(2) 0.041 Uiso 1 1 d . . .
O5 O 0.01476(17) -0.0820(2) 0.14961(15) 0.0270(7) Uani 1 1 d . . .
H5 H -0.009(3) -0.104(3) 0.175(2) 0.041 Uiso 1 1 d . . .
H6 H 0.040(3) -0.119(3) 0.129(2) 0.041 Uiso 1 1 d . . .
O6 O 0.46381(16) 0.00051(18) 0.28970(14) 0.0305(7) Uani 1 1 d . . .
O7 O 0.55400(17) 0.1139(2) 0.27846(14) 0.0344(7) Uani 1 1 d . . .
O8 O 0.49189(17) 0.0789(2) 0.16004(15) 0.0276(7) Uani 1 1 d . . .
H7 H 0.519(3) 0.104(3) 0.193(2) 0.041 Uiso 1 1 d . . .
H8 H 0.469(3) 0.112(3) 0.139(3) 0.041 Uiso 1 1 d . . .
O9 O 0.33775(18) 0.0836(2) 0.21811(14) 0.0265(7) Uani 1 1 d . . .
H9 H 0.337(3) 0.121(3) 0.190(2) 0.040 Uiso 1 1 d . . .
H10 H 0.294(3) 0.060(3) 0.220(2) 0.040 Uiso 1 1 d . . .
O10 O 0.3352(2) -0.1081(2) 0.23926(15) 0.0297(7) Uani 1 1 d . . .
H11 H 0.335(3) -0.116(4) 0.268(3) 0.045 Uiso 1 1 d . . .
H12 H 0.337(3) -0.153(3) 0.219(2) 0.045 Uiso 1 1 d . . .
N1 N 0.0123(2) 0.1113(2) 0.17812(16) 0.0259(8) Uani 1 1 d . . .
N2 N 0.12940(18) 0.0519(2) 0.10542(15) 0.0218(7) Uani 1 1 d . . .
N3 N 0.2571(2) -0.0046(2) 0.10393(13) 0.0205(6) Uani 1 1 d . A .
N4 N 0.38646(18) -0.0589(2) 0.10803(15) 0.0228(7) Uani 1 1 d . A .
N5 N 0.50172(19) -0.1173(2) 0.18406(17) 0.0277(8) Uani 1 1 d . . .
C1 C -0.0360(2) 0.1535(3) 0.2184(2) 0.0326(10) Uani 1 1 d . . .
H1A H -0.0336 0.1365 0.2615 0.039 Uiso 1 1 calc R . .
C2 C -0.0888(2) 0.2198(3) 0.2008(2) 0.0394(11) Uani 1 1 d . . .
H2A H -0.1210 0.2497 0.2314 0.047 Uiso 1 1 calc R . .
C3 C -0.0950(3) 0.2430(3) 0.1388(2) 0.0417(11) Uani 1 1 d . . .
H3A H -0.1322 0.2883 0.1255 0.050 Uiso 1 1 calc R . .
C4 C -0.0460(2) 0.1993(3) 0.0955(2) 0.0361(11) Uani 1 1 d . . .
H4A H -0.0493 0.2138 0.0520 0.043 Uiso 1 1 calc R . .
C5 C 0.0079(2) 0.1341(3) 0.1168(2) 0.0265(9) Uani 1 1 d . . .
C6 C 0.0682(2) 0.0909(3) 0.07621(19) 0.0233(9) Uani 1 1 d . . .
C7 C 0.0605(2) 0.0928(3) 0.0096(2) 0.0264(9) Uani 1 1 d . . .
H7A H 0.0151 0.1202 -0.0097 0.032 Uiso 1 1 calc R . .
C8 C 0.1188(2) 0.0550(3) -0.02541(19) 0.0260(9) Uani 1 1 d . . .
H8A H 0.1123 0.0508 -0.0697 0.031 Uiso 1 1 calc R . .
C9 C 0.1899(2) 0.0214(3) 0.00301(19) 0.0227(9) Uani 1 1 d . A .
C10 C 0.1936(2) 0.0220(3) 0.07061(19) 0.0215(9) Uani 1 1 d . . .
C11 C 0.2558(3) -0.0124(3) -0.02969(16) 0.0232(8) Uani 1 1 d . . .
C12 C 0.3241(2) -0.0396(3) 0.00476(18) 0.0257(9) Uani 1 1 d . A .
C13 C 0.3215(2) -0.0331(3) 0.07214(19) 0.0224(9) Uani 1 1 d . . .
C14 C 0.3960(2) -0.0720(3) -0.0223(2) 0.0292(10) Uani 1 1 d . . .
H14A H 0.4022 -0.0718 -0.0667 0.035 Uiso 1 1 calc R A .
C15 C 0.4556(2) -0.1031(3) 0.0143(2) 0.0306(10) Uani 1 1 d . A .
H15A H 0.5026 -0.1286 -0.0040 0.037 Uiso 1 1 calc R . .
C16 C 0.4480(2) -0.0978(3) 0.0803(2) 0.0250(9) Uani 1 1 d . . .
C17 C 0.5088(2) -0.1390(3) 0.1223(2) 0.0285(10) Uani 1 1 d . A .
C18 C 0.5647(3) -0.2028(3) 0.1024(2) 0.0403(11) Uani 1 1 d . . .
H18A H 0.5697 -0.2168 0.0589 0.048 Uiso 1 1 calc R A .
C19 C 0.6126(3) -0.2454(3) 0.1454(3) 0.0501(13) Uani 1 1 d . A .
H19A H 0.6505 -0.2897 0.1317 0.060 Uiso 1 1 calc R . .
C20 C 0.6066(3) -0.2247(3) 0.2092(3) 0.0422(11) Uani 1 1 d . . .
C21 C 0.5489(3) -0.1583(3) 0.2254(2) 0.0363(11) Uani 1 1 d . A .
H21A H 0.5435 -0.1422 0.2685 0.044 Uiso 1 1 calc R . .
C22 C 0.2543(14) -0.0175(16) -0.0992(5) 0.0284(18) Uani 0.33(4) 1 d PGU A 1
C23 C 0.2606(13) -0.0988(14) -0.1327(9) 0.0306(17) Uani 0.33(4) 1 d PGU A 1
H23A H 0.2632 -0.1554 -0.1110 0.037 Uiso 0.33(4) 1 calc PR A 1
C24 C 0.2631(11) -0.0972(16) -0.1981(9) 0.0308(18) Uani 0.33(4) 1 d PGU A 1
H24A H 0.2674 -0.1527 -0.2210 0.037 Uiso 0.33(4) 1 calc PR A 1
C25 C 0.2593(10) -0.014(2) -0.2299(5) 0.0309(18) Uani 0.33(4) 1 d PGU A 1
H25A H 0.2610 -0.0132 -0.2746 0.037 Uiso 0.33(4) 1 calc PR A 1
C26 C 0.2530(11) 0.0669(16) -0.1964(9) 0.0314(18) Uani 0.33(4) 1 d PGU A 1
H26A H 0.2504 0.1236 -0.2182 0.038 Uiso 0.33(4) 1 calc PR A 1
C27 C 0.2505(13) 0.0653(14) -0.1311(9) 0.0304(18) Uani 0.33(4) 1 d PGU A 1
H27A H 0.2461 0.1209 -0.1082 0.036 Uiso 0.33(4) 1 calc PR A 1
C22' C 0.2564(6) -0.0210(8) -0.1002(2) 0.0272(13) Uani 0.67(4) 1 d PGU A 2
C23' C 0.2717(7) -0.1069(7) -0.1255(4) 0.0309(14) Uani 0.67(4) 1 d PGU A 2
H23B H 0.2810 -0.1575 -0.0984 0.037 Uiso 0.67(4) 1 calc PR A 2
C24' C 0.2735(6) -0.1186(8) -0.1903(4) 0.0340(14) Uani 0.67(4) 1 d PGU A 2
H24B H 0.2840 -0.1773 -0.2076 0.041 Uiso 0.67(4) 1 calc PR A 2
C25' C 0.2599(4) -0.0446(11) -0.2299(2) 0.0336(15) Uani 0.67(4) 1 d PGU A 2
H25B H 0.2611 -0.0526 -0.2742 0.040 Uiso 0.67(4) 1 calc PR A 2
C26' C 0.2446(5) 0.0413(10) -0.2046(4) 0.0300(14) Uani 0.67(4) 1 d PGU A 2
H26B H 0.2353 0.0919 -0.2316 0.036 Uiso 0.67(4) 1 calc PR A 2
C27' C 0.2429(6) 0.0531(7) -0.1397(4) 0.0299(13) Uani 0.67(4) 1 d PGU A 2
H27B H 0.2324 0.1117 -0.1224 0.036 Uiso 0.67(4) 1 calc PR A 2
C28 C -0.0205(2) -0.0671(3) 0.2935(2) 0.0328(10) Uani 1 1 d U . .
C29 C -0.0524(3) -0.0528(4) 0.3601(2) 0.0480(13) Uani 1 1 d U . .
C30 C 0.5203(2) 0.0515(3) 0.30679(19) 0.0272(9) Uani 1 1 d . . .
C31 C 0.5515(3) 0.0291(4) 0.3733(2) 0.0465(13) Uani 1 1 d . . .
F7 F 0.36429(19) 0.3378(2) 0.00675(13) 0.0582(8) Uani 1 1 d . . .
F8 F 0.2637(2) 0.3568(2) 0.06546(15) 0.0729(10) Uani 1 1 d . . .
F9 F 0.26767(19) 0.2437(3) 0.00012(17) 0.0808(11) Uani 1 1 d . . .
O11 O 0.40983(19) 0.1899(2) 0.07524(14) 0.0411(7) Uani 1 1 d . . .
O12 O 0.3135(2) 0.2277(2) 0.14182(17) 0.0520(10) Uani 1 1 d . . .
C32 C 0.3493(2) 0.2308(3) 0.0912(2) 0.0316(10) Uani 1 1 d . . .
C33 C 0.3110(3) 0.2938(4) 0.0413(2) 0.0430(12) Uani 1 1 d . . .
F10 F 0.12112(17) -0.35770(19) 0.00543(14) 0.0549(8) Uani 1 1 d . . .
F11 F 0.22886(18) -0.3734(2) 0.05932(13) 0.0559(8) Uani 1 1 d . . .
F12 F 0.21795(18) -0.2644(2) -0.00723(14) 0.0659(9) Uani 1 1 d . . .
O13 O 0.08551(19) -0.2012(2) 0.06898(14) 0.0421(8) Uani 1 1 d . . .
O14 O 0.1792(2) -0.2471(2) 0.13759(17) 0.0508(9) Uani 1 1 d . . .
C34 C 0.1436(2) -0.2467(3) 0.0855(2) 0.0317(10) Uani 1 1 d . . .
C35 C 0.1775(3) -0.3125(3) 0.0359(2) 0.0373(11) Uani 1 1 d . . .
O15 O 0.1665(2) 0.0784(2) 0.37443(15) 0.0514(9) Uani 1 1 d . . .
C36 C 0.0948(4) 0.2166(3) 0.3756(3) 0.0678(16) Uani 1 1 d . . .
H36A H 0.1151 0.2222 0.3325 0.102 Uiso 1 1 calc R . .
H36B H 0.1138 0.2684 0.4008 0.102 Uiso 1 1 calc R . .
H36C H 0.0359 0.2163 0.3749 0.102 Uiso 1 1 calc R . .
C37 C 0.1243(3) 0.1300(3) 0.4038(2) 0.0350(11) Uani 1 1 d . . .
C38 C 0.0998(3) 0.1095(4) 0.4693(2) 0.0578(14) Uani 1 1 d . . .
H38A H 0.1228 0.0508 0.4822 0.087 Uiso 1 1 calc R . .
H38B H 0.0411 0.1064 0.4716 0.087 Uiso 1 1 calc R . .
H38C H 0.1193 0.1579 0.4973 0.087 Uiso 1 1 calc R . .
O16 O 0.3682(3) -0.1779(2) 0.35567(17) 0.0678(12) Uani 1 1 d . . .
C39 C 0.3211(4) -0.0494(4) 0.4095(4) 0.0756(19) Uani 1 1 d . . .
H39A H 0.2931 -0.0370 0.3698 0.113 Uiso 1 1 calc R . .
H39B H 0.3579 0.0011 0.4188 0.113 Uiso 1 1 calc R . .
H39C H 0.2818 -0.0552 0.4435 0.113 Uiso 1 1 calc R . .
C40 C 0.3673(3) -0.1355(3) 0.4038(2) 0.0409(12) Uani 1 1 d . . .
C41 C 0.4146(3) -0.1670(4) 0.4596(2) 0.0492(12) Uani 1 1 d . . .
H41A H 0.4416 -0.2247 0.4495 0.074 Uiso 1 1 calc R . .
H41B H 0.3783 -0.1763 0.4953 0.074 Uiso 1 1 calc R . .
H41C H 0.4548 -0.1208 0.4705 0.074 Uiso 1 1 calc R . .
O17 O 0.3419(2) -0.2555(2) 0.17115(18) 0.0441(9) Uani 1 1 d . . .
H13 H 0.303(4) -0.275(4) 0.161(3) 0.066 Uiso 1 1 d . . .
H14 H 0.366(3) -0.295(4) 0.185(3) 0.066 Uiso 1 1 d . . .
O18 O 0.1816(2) 0.2558(2) 0.21595(18) 0.0484(9) Uani 1 1 d . . .
H15 H 0.149(3) 0.295(4) 0.207(3) 0.073 Uiso 1 1 d . . .
H16 H 0.212(4) 0.261(4) 0.190(3) 0.073 Uiso 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O3 2.038(3) . ?
Ni1 O4 2.043(3) . ?
Ni1 O1 2.050(3) . ?
Ni1 N1 2.063(3) . ?
Ni1 O5 2.092(3) . ?
Ni1 N2 2.137(3) . ?
Ni1 Ni2 5.4086(6) . ?
Ni2 O9 2.020(3) . ?
Ni2 O10 2.054(3) . ?
Ni2 O6 2.056(3) . ?
Ni2 N5 2.058(3) . ?
Ni2 O8 2.089(3) . ?
Ni2 N4 2.129(3) . ?
F1 C29 1.316(6) . ?
F2 C29 1.349(7) . ?
F3 C29 1.289(6) . ?
F4 C31 1.322(7) . ?
F5 C31 1.316(6) . ?
F6 C31 1.308(5) . ?
O1 C28 1.237(5) . ?
O2 C28 1.241(5) . ?
O4 N3 3.096(4) . ?
O5 N3 4.303(4) . ?
O6 C30 1.254(5) . ?
O7 C30 1.228(5) . ?
O8 N3 4.263(4) . ?
O9 N3 3.058(4) . ?
N1 C1 1.327(5) . ?
N1 C5 1.347(5) . ?
N2 C6 1.322(5) . ?
N2 C10 1.371(5) . ?
N3 C10 1.331(5) . ?
N3 C13 1.334(5) . ?
N4 C16 1.312(5) . ?
N4 C13 1.375(5) . ?
N5 C21 1.323(5) . ?
N5 C17 1.356(5) . ?
C1 C2 1.362(6) . ?
C2 C3 1.366(7) . ?
C3 C4 1.386(6) . ?
C4 C5 1.384(6) . ?
C5 C6 1.469(6) . ?
C6 C7 1.422(6) . ?
C7 C8 1.342(6) . ?
C8 C9 1.416(6) . ?
C9 C11 1.390(6) . ?
C9 C10 1.438(6) . ?
C11 C12 1.409(6) . ?
C11 C22 1.481(11) . ?
C11 C22' 1.504(6) . ?
C12 C14 1.410(6) . ?
C12 C13 1.436(5) . ?
C14 C15 1.341(6) . ?
C15 C16 1.410(6) . ?
C16 C17 1.478(6) . ?
C17 C18 1.385(6) . ?
C18 C19 1.363(7) . ?
C19 C20 1.394(7) . ?
C20 C21 1.409(6) . ?
C22 C23 1.3900 . ?
C22 C27 1.3900 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C22' C23' 1.3900 . ?
C22' C27' 1.3900 . ?
C23' C24' 1.3900 . ?
C24' C25' 1.3900 . ?
C25' C26' 1.3900 . ?
C26' C27' 1.3900 . ?
C28 C29 1.527(6) . ?
C30 C31 1.541(6) . ?
F7 C33 1.320(6) . ?
F8 C33 1.317(6) . ?
F9 C33 1.350(6) . ?
O11 C32 1.220(5) . ?
O12 C32 1.232(5) . ?
C32 C33 1.542(6) . ?
F10 C35 1.319(5) . ?
F11 C35 1.331(5) . ?
F12 C35 1.338(5) . ?
O13 C34 1.226(5) . ?
O14 C34 1.255(5) . ?
C34 C35 1.535(6) . ?
O15 C37 1.205(5) . ?
C36 C37 1.485(7) . ?
C37 C38 1.482(7) . ?
O16 C40 1.196(6) . ?
C39 C40 1.481(7) . ?
C40 C41 1.496(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Ni1 O4 86.32(13) . . ?
O3 Ni1 O1 86.67(12) . . ?
O4 Ni1 O1 89.82(12) . . ?
O3 Ni1 N1 96.73(13) . . ?
O4 Ni1 N1 176.92(13) . . ?
O1 Ni1 N1 89.92(13) . . ?
O3 Ni1 O5 174.80(13) . . ?
O4 Ni1 O5 88.70(12) . . ?
O1 Ni1 O5 91.85(12) . . ?
N1 Ni1 O5 88.25(12) . . ?
O3 Ni1 N2 96.21(12) . . ?
O4 Ni1 N2 102.43(12) . . ?
O1 Ni1 N2 167.56(12) . . ?
N1 Ni1 N2 77.73(12) . . ?
O5 Ni1 N2 86.29(12) . . ?
O3 Ni1 Ni2 51.12(9) . . ?
O4 Ni1 Ni2 48.23(9) . . ?
O1 Ni1 Ni2 115.11(9) . . ?
N1 Ni1 Ni2 134.42(9) . . ?
O5 Ni1 Ni2 125.62(9) . . ?
N2 Ni1 Ni2 75.55(8) . . ?
O9 Ni2 O10 88.46(14) . . ?
O9 Ni2 O6 89.22(12) . . ?
O10 Ni2 O6 88.75(12) . . ?
O9 Ni2 N5 177.01(12) . . ?
O10 Ni2 N5 94.30(13) . . ?
O6 Ni2 N5 89.69(13) . . ?
O9 Ni2 O8 87.77(12) . . ?
O10 Ni2 O8 175.52(13) . . ?
O6 Ni2 O8 93.64(12) . . ?
N5 Ni2 O8 89.52(12) . . ?
O9 Ni2 N4 102.59(12) . . ?
O10 Ni2 N4 91.87(12) . . ?
O6 Ni2 N4 168.18(12) . . ?
N5 Ni2 N4 78.49(13) . . ?
O8 Ni2 N4 86.58(12) . . ?
O9 Ni2 Ni1 45.85(8) . . ?
O10 Ni2 Ni1 52.59(10) . . ?
O6 Ni2 Ni1 112.81(8) . . ?
N5 Ni2 Ni1 137.06(9) . . ?
O8 Ni2 Ni1 122.93(8) . . ?
N4 Ni2 Ni1 76.57(8) . . ?
C28 O1 Ni1 129.7(3) . . ?
Ni1 O4 N3 79.39(11) . . ?
Ni1 O5 N3 50.47(8) . . ?
C30 O6 Ni2 129.1(3) . . ?
Ni2 O8 N3 51.13(8) . . ?
Ni2 O9 N3 80.35(11) . . ?
C1 N1 C5 118.4(4) . . ?
C1 N1 Ni1 127.7(3) . . ?
C5 N1 Ni1 113.7(3) . . ?
C6 N2 C10 118.9(3) . . ?
C6 N2 Ni1 109.7(2) . . ?
C10 N2 Ni1 128.1(3) . . ?
C10 N3 C13 117.4(3) . . ?
C10 N3 O9 130.3(2) . . ?
C13 N3 O9 100.5(2) . . ?
C10 N3 O4 98.5(2) . . ?
C13 N3 O4 128.7(2) . . ?
O9 N3 O4 78.95(10) . . ?
C10 N3 O8 142.5(2) . . ?
C13 N3 O8 59.7(2) . . ?
O9 N3 O8 41.89(8) . . ?
O4 N3 O8 111.25(10) . . ?
C10 N3 O5 56.8(2) . . ?
C13 N3 O5 141.8(2) . . ?
O9 N3 O5 110.04(10) . . ?
O4 N3 O5 42.18(8) . . ?
O8 N3 O5 150.66(9) . . ?
C16 N4 C13 118.9(3) . . ?
C16 N4 Ni2 110.8(2) . . ?
C13 N4 Ni2 128.7(3) . . ?
C21 N5 C17 119.0(4) . . ?
C21 N5 Ni2 127.5(3) . . ?
C17 N5 Ni2 113.4(3) . . ?
N1 C1 C2 123.1(4) . . ?
C1 C2 C3 119.4(4) . . ?
C2 C3 C4 118.9(4) . . ?
C5 C4 C3 118.8(4) . . ?
N1 C5 C4 121.5(4) . . ?
N1 C5 C6 115.1(3) . . ?
C4 C5 C6 123.2(4) . . ?
N2 C6 C7 123.0(4) . . ?
N2 C6 C5 115.9(3) . . ?
C7 C6 C5 121.1(4) . . ?
C8 C7 C6 118.6(4) . . ?
C7 C8 C9 120.7(4) . . ?
C11 C9 C8 124.7(4) . . ?
C11 C9 C10 118.0(4) . . ?
C8 C9 C10 117.3(4) . . ?
N3 C10 N2 115.2(3) . . ?
N3 C10 C9 124.3(3) . . ?
N2 C10 C9 120.6(4) . . ?
C9 C11 C12 118.5(3) . . ?
C9 C11 C22 120.3(9) . . ?
C12 C11 C22 121.2(9) . . ?
C9 C11 C22' 122.3(5) . . ?
C12 C11 C22' 119.2(5) . . ?
C22 C11 C22' 2.3(13) . . ?
C11 C12 C14 124.6(3) . . ?
C11 C12 C13 118.4(3) . . ?
C14 C12 C13 117.1(4) . . ?
N3 C13 N4 115.9(3) . . ?
N3 C13 C12 123.4(4) . . ?
N4 C13 C12 120.7(3) . . ?
C15 C14 C12 120.3(4) . . ?
C14 C15 C16 119.5(4) . . ?
N4 C16 C15 122.8(4) . . ?
N4 C16 C17 116.1(4) . . ?
C15 C16 C17 121.1(4) . . ?
N5 C17 C18 120.9(4) . . ?
N5 C17 C16 115.4(3) . . ?
C18 C17 C16 123.4(4) . . ?
C19 C18 C17 119.7(5) . . ?
C18 C19 C20 120.7(5) . . ?
C19 C20 C21 116.0(4) . . ?
N5 C21 C20 123.7(4) . . ?
C23 C22 C27 120.0 . . ?
C23 C22 C11 123.6(14) . . ?
C27 C22 C11 116.3(14) . . ?
C22 C23 C24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C26 C25 C24 120.0 . . ?
C27 C26 C25 120.0 . . ?
C26 C27 C22 120.0 . . ?
C23' C22' C27' 120.0 . . ?
C23' C22' C11 117.5(6) . . ?
C27' C22' C11 122.5(6) . . ?
C22' C23' C24' 120.0 . . ?
C23' C24' C25' 120.0 . . ?
C26' C25' C24' 120.0 . . ?
C25' C26' C27' 120.0 . . ?
C26' C27' C22' 120.0 . . ?
O1 C28 O2 130.3(4) . . ?
O1 C28 C29 112.6(4) . . ?
O2 C28 C29 117.1(4) . . ?
F3 C29 F1 106.7(5) . . ?
F3 C29 F2 109.5(5) . . ?
F1 C29 F2 102.6(4) . . ?
F3 C29 C28 114.2(4) . . ?
F1 C29 C28 112.9(4) . . ?
F2 C29 C28 110.3(4) . . ?
O7 C30 O6 130.0(4) . . ?
O7 C30 C31 117.0(4) . . ?
O6 C30 C31 113.0(4) . . ?
F6 C31 F5 106.4(4) . . ?
F6 C31 F4 109.3(5) . . ?
F5 C31 F4 104.9(5) . . ?
F6 C31 C30 113.7(4) . . ?
F5 C31 C30 112.0(4) . . ?
F4 C31 C30 110.0(4) . . ?
O11 C32 O12 128.7(4) . . ?
O11 C32 C33 116.3(4) . . ?
O12 C32 C33 115.0(4) . . ?
F8 C33 F7 106.1(4) . . ?
F8 C33 F9 108.3(4) . . ?
F7 C33 F9 105.2(4) . . ?
F8 C33 C32 113.4(4) . . ?
F7 C33 C32 113.4(4) . . ?
F9 C33 C32 110.0(4) . . ?
O13 C34 O14 128.8(4) . . ?
O13 C34 C35 115.7(4) . . ?
O14 C34 C35 115.5(4) . . ?
F10 C35 F11 107.7(4) . . ?
F10 C35 F12 106.5(4) . . ?
F11 C35 F12 106.6(3) . . ?
F10 C35 C34 113.0(3) . . ?
F11 C35 C34 113.6(4) . . ?
F12 C35 C34 109.1(4) . . ?
O15 C37 C38 121.4(5) . . ?
O15 C37 C36 121.3(4) . . ?
C38 C37 C36 117.4(4) . . ?
O16 C40 C39 121.2(5) . . ?
O16 C40 C41 120.7(5) . . ?
C39 C40 C41 118.1(5) . . ?

_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.965
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.070
