# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_p10mkw7
_database_code_depnum_ccdc_archive 'CCDC 1578636'
_audit_update_record             
;
2017-10-07 deposited with the CCDC.
2017-12-04 downloaded from the CCDC.
;
_audit_creation_date             2017-10-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C44 H51 N2 Ni O P, F6 P'
_chemical_formula_sum            'C44 H51 F6 N2 Ni O P2'
_chemical_formula_weight         858.52
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'
Ni Ni 0.3393 1.1124 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   16.0749(1)
_cell_length_b                   14.8045(1)
_cell_length_c                   19.0391(1)
_cell_angle_alpha                90
_cell_angle_beta                 111.435(1)
_cell_angle_gamma                90
_cell_volume                     4217.55(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    48143
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      30.3879
_cell_measurement_theta_min      2.8443
_shelx_estimated_absorpt_T_max   0.895
_shelx_estimated_absorpt_T_min   0.813
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1796
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.19
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            95090
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.850
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7841
_reflns_number_total             9656
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         9656
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0284
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0531P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0830
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C23(H23A,H23B), C24(H24A,H24B),
 C25(H25A,H25B), C26(H26A,H26B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C16(H16), C18(H18), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41),
  C42(H42), C43(H43), C44(H44)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.22867(2) 0.83142(2) 0.28443(2) 0.01958(6) Uani 1 1 d . . . . .
P1 P 0.26183(2) 0.70998(2) 0.23224(2) 0.02057(8) Uani 1 1 d . . . . .
O1 O 0.15852(7) 0.77196(7) 0.34360(6) 0.0328(2) Uani 1 1 d . . . . .
N1 N 0.30115(8) 1.00057(8) 0.35474(7) 0.0258(3) Uani 1 1 d . . . . .
N2 N 0.15507(7) 1.01212(7) 0.27497(6) 0.0225(2) Uani 1 1 d . . . . .
C1 C 0.22706(8) 0.96025(9) 0.30767(7) 0.0203(3) Uani 1 1 d . . . . .
C2 C 0.30856(11) 1.09786(10) 0.37173(11) 0.0439(4) Uani 1 1 d . . . . .
H2A H 0.3302 1.1299 0.3360 0.053 Uiso 1 1 calc R . . . .
H2B H 0.3521 1.1080 0.4235 0.053 Uiso 1 1 calc R . . . .
C3 C 0.21819(12) 1.13435(11) 0.36503(10) 0.0452(4) Uani 1 1 d . . . . .
H3A H 0.2213 1.2009 0.3708 0.054 Uiso 1 1 calc R . . . .
H3B H 0.2005 1.1087 0.4055 0.054 Uiso 1 1 calc R . . . .
C4 C 0.14960(11) 1.10942(10) 0.28879(9) 0.0348(4) Uani 1 1 d . . . . .
H4A H 0.0890 1.1244 0.2873 0.042 Uiso 1 1 calc R . . . .
H4B H 0.1607 1.1445 0.2488 0.042 Uiso 1 1 calc R . . . .
C5 C 0.37935(9) 0.94481(9) 0.38833(8) 0.0234(3) Uani 1 1 d . . . . .
C6 C 0.43467(9) 0.92700(10) 0.34783(8) 0.0283(3) Uani 1 1 d . . . . .
C7 C 0.50525(9) 0.86712(10) 0.37862(9) 0.0310(3) Uani 1 1 d . . . . .
H7 H 0.5430 0.8541 0.3515 0.037 Uiso 1 1 calc R . . . .
C8 C 0.52199(9) 0.82603(10) 0.44759(9) 0.0298(3) Uani 1 1 d . . . . .
C9 C 0.46943(9) 0.84962(10) 0.48870(8) 0.0277(3) Uani 1 1 d . . . . .
H9 H 0.4822 0.8239 0.5373 0.033 Uiso 1 1 calc R . . . .
C10 C 0.39839(9) 0.91004(9) 0.46054(8) 0.0249(3) Uani 1 1 d . . . . .
C11 C 0.41917(12) 0.97184(13) 0.27289(9) 0.0430(4) Uani 1 1 d . . . . .
H11A H 0.4668 0.9545 0.2550 0.064 Uiso 1 1 calc GR . . . .
H11B H 0.4193 1.0376 0.2789 0.064 Uiso 1 1 calc GR . . . .
H11C H 0.3613 0.9526 0.2361 0.064 Uiso 1 1 calc GR . . . .
C12 C 0.59495(11) 0.75538(11) 0.47671(11) 0.0420(4) Uani 1 1 d . . . . .
H12A H 0.5787 0.7020 0.4441 0.063 Uiso 1 1 calc GR . . . .
H12B H 0.6019 0.7383 0.5283 0.063 Uiso 1 1 calc GR . . . .
H12C H 0.6514 0.7802 0.4766 0.063 Uiso 1 1 calc GR . . . .
C13 C 0.34571(10) 0.93690(11) 0.50855(9) 0.0337(3) Uani 1 1 d . . . . .
H13A H 0.3680 0.9948 0.5333 0.051 Uiso 1 1 calc GR . . . .
H13B H 0.3525 0.8905 0.5469 0.051 Uiso 1 1 calc GR . . . .
H13C H 0.2824 0.9429 0.4766 0.051 Uiso 1 1 calc GR . . . .
C14 C 0.07663(9) 0.97237(9) 0.21969(7) 0.0219(3) Uani 1 1 d . . . . .
C15 C 0.00535(9) 0.94847(10) 0.24093(8) 0.0267(3) Uani 1 1 d . . . . .
C16 C -0.07209(9) 0.91497(11) 0.18582(8) 0.0306(3) Uani 1 1 d . . . . .
H16 H -0.1208 0.8976 0.1998 0.037 Uiso 1 1 calc R . . . .
C17 C -0.07999(10) 0.90624(10) 0.11090(8) 0.0288(3) Uani 1 1 d . . . . .
C18 C -0.00718(9) 0.92971(9) 0.09190(8) 0.0259(3) Uani 1 1 d . . . . .
H18 H -0.0113 0.9226 0.0411 0.031 Uiso 1 1 calc R . . . .
C19 C 0.07170(9) 0.96333(9) 0.14513(7) 0.0230(3) Uani 1 1 d . . . . .
C20 C 0.01102(11) 0.95784(13) 0.32152(8) 0.0395(4) Uani 1 1 d . . . . .
H20A H 0.0046 1.0216 0.3325 0.059 Uiso 1 1 calc GR . . . .
H20B H 0.0690 0.9354 0.3557 0.059 Uiso 1 1 calc GR . . . .
H20C H -0.0369 0.9227 0.3286 0.059 Uiso 1 1 calc GR . . . .
C21 C -0.16564(11) 0.87297(13) 0.05155(9) 0.0414(4) Uani 1 1 d . . . . .
H21A H -0.1941 0.8291 0.0741 0.062 Uiso 1 1 calc GR . . . .
H21B H -0.1523 0.8441 0.0105 0.062 Uiso 1 1 calc GR . . . .
H21C H -0.2061 0.9241 0.0315 0.062 Uiso 1 1 calc GR . . . .
C22 C 0.14888(10) 0.98959(11) 0.12198(8) 0.0314(3) Uani 1 1 d . . . . .
H22A H 0.1316 0.9814 0.0674 0.047 Uiso 1 1 calc GR . . . .
H22B H 0.2006 0.9514 0.1485 0.047 Uiso 1 1 calc GR . . . .
H22C H 0.1644 1.0530 0.1350 0.047 Uiso 1 1 calc GR . . . .
C23 C 0.19661(11) 0.75960(12) 0.42439(9) 0.0367(4) Uani 1 1 d . . . . .
H23A H 0.1827 0.8118 0.4507 0.044 Uiso 1 1 calc R . . . .
H23B H 0.2623 0.7526 0.4418 0.044 Uiso 1 1 calc R . . . .
C24 C 0.15382(14) 0.67485(15) 0.43892(11) 0.0612(6) Uani 1 1 d . . . . .
H24A H 0.1484 0.6768 0.4891 0.073 Uiso 1 1 calc R . . . .
H24B H 0.1886 0.6207 0.4361 0.073 Uiso 1 1 calc R . . . .
C25 C 0.06325(12) 0.67491(13) 0.37654(10) 0.0452(4) Uani 1 1 d . . . . .
H25A H 0.0378 0.6133 0.3665 0.054 Uiso 1 1 calc R . . . .
H25B H 0.0211 0.7151 0.3886 0.054 Uiso 1 1 calc R . . . .
C26 C 0.08440(11) 0.71028(12) 0.31112(9) 0.0382(4) Uani 1 1 d . . . . .
H26A H 0.1013 0.6603 0.2845 0.046 Uiso 1 1 calc R . . . .
H26B H 0.0322 0.7422 0.2749 0.046 Uiso 1 1 calc R . . . .
C27 C 0.30352(9) 0.61818(9) 0.29962(7) 0.0216(3) Uani 1 1 d . . . . .
C28 C 0.36336(10) 0.64323(10) 0.37107(8) 0.0288(3) Uani 1 1 d . . . . .
H28 H 0.3798 0.7048 0.3815 0.035 Uiso 1 1 calc R . . . .
C29 C 0.39870(10) 0.57871(12) 0.42657(8) 0.0358(4) Uani 1 1 d . . . . .
H29 H 0.4404 0.5959 0.4746 0.043 Uiso 1 1 calc R . . . .
C30 C 0.37350(11) 0.48922(11) 0.41246(9) 0.0378(4) Uani 1 1 d . . . . .
H30 H 0.3968 0.4452 0.4511 0.045 Uiso 1 1 calc R . . . .
C31 C 0.31452(11) 0.46402(11) 0.34221(9) 0.0356(4) Uani 1 1 d . . . . .
H31 H 0.2980 0.4024 0.3323 0.043 Uiso 1 1 calc R . . . .
C32 C 0.27908(10) 0.52807(10) 0.28587(8) 0.0281(3) Uani 1 1 d . . . . .
H32 H 0.2380 0.5102 0.2378 0.034 Uiso 1 1 calc R . . . .
C33 C 0.17390(9) 0.66635(9) 0.14838(7) 0.0226(3) Uani 1 1 d . . . . .
C34 C 0.09207(10) 0.71112(10) 0.12379(8) 0.0293(3) Uani 1 1 d . . . . .
H34 H 0.0827 0.7599 0.1525 0.035 Uiso 1 1 calc R . . . .
C35 C 0.02403(11) 0.68484(11) 0.05740(9) 0.0341(3) Uani 1 1 d . . . . .
H35 H -0.0316 0.7158 0.0407 0.041 Uiso 1 1 calc R . . . .
C36 C 0.03733(10) 0.61398(11) 0.01589(8) 0.0337(4) Uani 1 1 d . . . . .
H36 H -0.0092 0.5960 -0.0294 0.040 Uiso 1 1 calc R . . . .
C37 C 0.11866(10) 0.56868(10) 0.04017(8) 0.0303(3) Uani 1 1 d . . . . .
H37 H 0.1273 0.5194 0.0116 0.036 Uiso 1 1 calc R . . . .
C38 C 0.18714(9) 0.59500(10) 0.10577(8) 0.0255(3) Uani 1 1 d . . . . .
H38 H 0.2430 0.5645 0.1217 0.031 Uiso 1 1 calc R . . . .
C39 C 0.35241(10) 0.73333(10) 0.19819(8) 0.0275(3) Uani 1 1 d . . . . .
C40 C 0.33271(14) 0.79175(12) 0.13663(10) 0.0446(4) Uani 1 1 d . . . . .
H40 H 0.2729 0.8111 0.1110 0.054 Uiso 1 1 calc R . . . .
C41 C 0.39901(18) 0.82166(15) 0.11269(14) 0.0643(6) Uani 1 1 d . . . . .
H41 H 0.3847 0.8604 0.0701 0.077 Uiso 1 1 calc R . . . .
C42 C 0.48637(17) 0.79532(16) 0.15066(14) 0.0644(7) Uani 1 1 d . . . . .
H42 H 0.5324 0.8180 0.1353 0.077 Uiso 1 1 calc R . . . .
C43 C 0.50715(12) 0.73660(15) 0.21044(12) 0.0560(6) Uani 1 1 d . . . . .
H43 H 0.5672 0.7176 0.2357 0.067 Uiso 1 1 calc R . . . .
C44 C 0.43956(10) 0.70466(12) 0.23416(10) 0.0374(4) Uani 1 1 d . . . . .
H44 H 0.4537 0.6633 0.2750 0.045 Uiso 1 1 calc R . . . .
P2 P 0.22686(3) 1.29845(3) 0.14567(2) 0.03308(10) Uani 1 1 d . . . . .
F1 F 0.16639(7) 1.37985(8) 0.15283(7) 0.0617(3) Uani 1 1 d . . . . .
F2 F 0.28755(9) 1.21755(9) 0.13768(8) 0.0792(4) Uani 1 1 d . . . . .
F3 F 0.31089(6) 1.36365(8) 0.17077(6) 0.0547(3) Uani 1 1 d . . . . .
F4 F 0.24995(9) 1.27346(9) 0.23222(6) 0.0691(4) Uani 1 1 d . . . . .
F5 F 0.14222(8) 1.23305(8) 0.12107(7) 0.0625(3) Uani 1 1 d . . . . .
F6 F 0.20423(9) 1.32376(8) 0.05927(6) 0.0634(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 P1 2.2116(4) . ?
Ni1 O1 2.0602(10) . ?
Ni1 C1 1.9601(13) . ?
P1 C27 1.8203(14) . ?
P1 C33 1.8207(14) . ?
P1 C39 1.8302(14) . ?
O1 C23 1.4443(19) . ?
O1 C26 1.4482(17) . ?
N1 C1 1.3409(17) . ?
N1 C2 1.4714(18) . ?
N1 C5 1.4433(17) . ?
N2 C1 1.3379(17) . ?
N2 C4 1.4728(18) . ?
N2 C14 1.4400(17) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.511(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.513(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.3987(19) . ?
C5 C10 1.393(2) . ?
C6 C7 1.390(2) . ?
C6 C11 1.509(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.382(2) . ?
C8 C9 1.390(2) . ?
C8 C12 1.517(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.394(2) . ?
C10 C13 1.509(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.3929(19) . ?
C14 C19 1.3990(19) . ?
C15 C16 1.394(2) . ?
C15 C20 1.510(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(2) . ?
C17 C18 1.390(2) . ?
C17 C21 1.509(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.3941(19) . ?
C19 C22 1.5114(19) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.504(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.506(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.500(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.3989(19) . ?
C27 C32 1.3883(19) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.379(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.388(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.392(2) . ?
C33 C38 1.395(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.391(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.376(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.390(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.385(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.397(2) . ?
C39 C44 1.382(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.376(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.380(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.373(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.402(2) . ?
C44 H44 0.9500 . ?
P2 F1 1.5851(11) . ?
P2 F2 1.5868(12) . ?
P2 F3 1.5851(11) . ?
P2 F4 1.5946(12) . ?
P2 F5 1.5944(11) . ?
P2 F6 1.5941(12) . ?

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
O1 Ni1 P1 99.69(3) . . ?
C1 Ni1 P1 156.58(4) . . ?
C1 Ni1 O1 103.73(5) . . ?
C27 P1 Ni1 112.17(4) . . ?
C27 P1 C33 108.72(6) . . ?
C27 P1 C39 104.77(7) . . ?
C33 P1 Ni1 116.43(5) . . ?
C33 P1 C39 102.69(6) . . ?
C39 P1 Ni1 111.05(5) . . ?
C23 O1 Ni1 122.19(9) . . ?
C23 O1 C26 109.72(11) . . ?
C26 O1 Ni1 124.42(9) . . ?
C1 N1 C2 124.30(12) . . ?
C1 N1 C5 117.29(11) . . ?
C5 N1 C2 118.37(11) . . ?
C1 N2 C4 125.19(12) . . ?
C1 N2 C14 118.88(11) . . ?
C14 N2 C4 115.90(11) . . ?
N1 C1 Ni1 120.15(10) . . ?
N2 C1 Ni1 122.28(9) . . ?
N2 C1 N1 117.48(12) . . ?
N1 C2 H2A 109.8 . . ?
N1 C2 H2B 109.8 . . ?
N1 C2 C3 109.47(13) . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 H2A 109.8 . . ?
C3 C2 H2B 109.8 . . ?
C2 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
C2 C3 C4 109.56(14) . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
N2 C4 C3 109.87(12) . . ?
N2 C4 H4A 109.7 . . ?
N2 C4 H4B 109.7 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C6 C5 N1 119.32(13) . . ?
C10 C5 N1 119.36(12) . . ?
C10 C5 C6 121.31(13) . . ?
C5 C6 C11 121.31(14) . . ?
C7 C6 C5 118.25(14) . . ?
C7 C6 C11 120.44(14) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 C6 121.83(14) . . ?
C8 C7 H7 119.1 . . ?
C7 C8 C9 118.50(14) . . ?
C7 C8 C12 120.46(14) . . ?
C9 C8 C12 121.02(15) . . ?
C8 C9 H9 119.1 . . ?
C8 C9 C10 121.72(14) . . ?
C10 C9 H9 119.1 . . ?
C5 C10 C9 118.04(13) . . ?
C5 C10 C13 122.06(13) . . ?
C9 C10 C13 119.89(13) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 N2 119.03(12) . . ?
C15 C14 C19 121.51(12) . . ?
C19 C14 N2 119.37(12) . . ?
C14 C15 C16 118.37(13) . . ?
C14 C15 C20 121.40(13) . . ?
C16 C15 C20 120.23(13) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 C15 121.79(13) . . ?
C17 C16 H16 119.1 . . ?
C16 C17 C21 120.96(14) . . ?
C18 C17 C16 118.28(13) . . ?
C18 C17 C21 120.76(14) . . ?
C17 C18 H18 119.0 . . ?
C17 C18 C19 121.93(13) . . ?
C19 C18 H18 119.0 . . ?
C14 C19 C22 121.55(12) . . ?
C18 C19 C14 118.11(13) . . ?
C18 C19 C22 120.35(12) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C23 H23A 110.8 . . ?
O1 C23 H23B 110.8 . . ?
O1 C23 C24 104.90(13) . . ?
H23A C23 H23B 108.8 . . ?
C24 C23 H23A 110.8 . . ?
C24 C23 H23B 110.8 . . ?
C23 C24 H24A 111.1 . . ?
C23 C24 H24B 111.1 . . ?
C23 C24 C25 103.28(15) . . ?
H24A C24 H24B 109.1 . . ?
C25 C24 H24A 111.1 . . ?
C25 C24 H24B 111.1 . . ?
C24 C25 H25A 111.4 . . ?
C24 C25 H25B 111.4 . . ?
H25A C25 H25B 109.2 . . ?
C26 C25 C24 102.00(14) . . ?
C26 C25 H25A 111.4 . . ?
C26 C25 H25B 111.4 . . ?
O1 C26 C25 105.44(13) . . ?
O1 C26 H26A 110.7 . . ?
O1 C26 H26B 110.7 . . ?
C25 C26 H26A 110.7 . . ?
C25 C26 H26B 110.7 . . ?
H26A C26 H26B 108.8 . . ?
C28 C27 P1 115.64(10) . . ?
C32 C27 P1 125.35(10) . . ?
C32 C27 C28 118.99(13) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.30(14) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.25(14) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.77(15) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.49(15) . . ?
C32 C31 H31 119.8 . . ?
C27 C32 H32 119.9 . . ?
C31 C32 C27 120.18(14) . . ?
C31 C32 H32 119.9 . . ?
C34 C33 P1 117.47(10) . . ?
C34 C33 C38 119.42(13) . . ?
C38 C33 P1 122.96(11) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.33(14) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 119.96(15) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.10(14) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.34(14) . . ?
C38 C37 H37 119.8 . . ?
C33 C38 H38 120.1 . . ?
C37 C38 C33 119.85(14) . . ?
C37 C38 H38 120.1 . . ?
C40 C39 P1 116.64(12) . . ?
C44 C39 P1 124.06(12) . . ?
C44 C39 C40 118.94(15) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.8(2) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.9(2) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.40(17) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.9(2) . . ?
C44 C43 H43 120.1 . . ?
C39 C44 C43 120.08(18) . . ?
C39 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
F1 P2 F2 179.32(9) . . ?
F1 P2 F3 89.60(6) . . ?
F1 P2 F4 90.35(8) . . ?
F1 P2 F5 90.15(6) . . ?
F1 P2 F6 89.67(7) . . ?
F2 P2 F4 90.28(8) . . ?
F2 P2 F5 90.12(7) . . ?
F2 P2 F6 89.71(8) . . ?
F3 P2 F2 90.14(7) . . ?
F3 P2 F4 88.79(6) . . ?
F3 P2 F5 179.52(7) . . ?
F3 P2 F6 90.91(7) . . ?
F5 P2 F4 90.81(7) . . ?
F6 P2 F4 179.70(8) . . ?
F6 P2 F5 89.49(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
Ni1 P1 C27 C28 -41.77(11) . . . . ?
Ni1 P1 C27 C32 136.68(11) . . . . ?
Ni1 P1 C33 C34 -1.01(13) . . . . ?
Ni1 P1 C33 C38 174.52(10) . . . . ?
Ni1 P1 C39 C40 -68.53(12) . . . . ?
Ni1 P1 C39 C44 104.45(13) . . . . ?
Ni1 O1 C23 C24 -148.65(13) . . . . ?
Ni1 O1 C26 C25 172.34(11) . . . . ?
P1 C27 C28 C29 179.69(12) . . . . ?
P1 C27 C32 C31 -179.09(11) . . . . ?
P1 C33 C34 C35 175.84(12) . . . . ?
P1 C33 C38 C37 -176.29(11) . . . . ?
P1 C39 C40 C41 172.31(15) . . . . ?
P1 C39 C44 C43 -170.63(12) . . . . ?
O1 C23 C24 C25 -30.5(2) . . . . ?
N1 C2 C3 C4 -53.1(2) . . . . ?
N1 C5 C6 C7 -174.70(12) . . . . ?
N1 C5 C6 C11 5.8(2) . . . . ?
N1 C5 C10 C9 174.08(11) . . . . ?
N1 C5 C10 C13 -6.86(19) . . . . ?
N2 C14 C15 C16 176.32(12) . . . . ?
N2 C14 C15 C20 -4.0(2) . . . . ?
N2 C14 C19 C18 -176.17(12) . . . . ?
N2 C14 C19 C22 3.41(19) . . . . ?
C1 N1 C2 C3 29.7(2) . . . . ?
C1 N1 C5 C6 83.43(16) . . . . ?
C1 N1 C5 C10 -96.78(15) . . . . ?
C1 N2 C4 C3 -23.4(2) . . . . ?
C1 N2 C14 C15 101.16(15) . . . . ?
C1 N2 C14 C19 -82.40(16) . . . . ?
C2 N1 C1 Ni1 175.66(12) . . . . ?
C2 N1 C1 N2 -0.9(2) . . . . ?
C2 N1 C5 C6 -94.21(17) . . . . ?
C2 N1 C5 C10 85.58(17) . . . . ?
C2 C3 C4 N2 50.2(2) . . . . ?
C4 N2 C1 Ni1 -178.99(11) . . . . ?
C4 N2 C1 N1 -2.5(2) . . . . ?
C4 N2 C14 C15 -80.90(16) . . . . ?
C4 N2 C14 C19 95.54(15) . . . . ?
C5 N1 C1 Ni1 -1.83(17) . . . . ?
C5 N1 C1 N2 -178.40(12) . . . . ?
C5 N1 C2 C3 -152.87(14) . . . . ?
C5 C6 C7 C8 -0.5(2) . . . . ?
C6 C5 C10 C9 -6.13(19) . . . . ?
C6 C5 C10 C13 172.93(13) . . . . ?
C6 C7 C8 C9 -3.7(2) . . . . ?
C6 C7 C8 C12 175.09(13) . . . . ?
C7 C8 C9 C10 3.0(2) . . . . ?
C8 C9 C10 C5 1.8(2) . . . . ?
C8 C9 C10 C13 -177.27(13) . . . . ?
C10 C5 C6 C7 5.5(2) . . . . ?
C10 C5 C6 C11 -174.00(13) . . . . ?
C11 C6 C7 C8 179.02(14) . . . . ?
C12 C8 C9 C10 -175.76(13) . . . . ?
C14 N2 C1 Ni1 -1.25(17) . . . . ?
C14 N2 C1 N1 175.23(12) . . . . ?
C14 N2 C4 C3 158.81(14) . . . . ?
C14 C15 C16 C17 -0.9(2) . . . . ?
C15 C14 C19 C18 0.2(2) . . . . ?
C15 C14 C19 C22 179.76(13) . . . . ?
C15 C16 C17 C18 1.7(2) . . . . ?
C15 C16 C17 C21 -177.78(15) . . . . ?
C16 C17 C18 C19 -1.5(2) . . . . ?
C17 C18 C19 C14 0.6(2) . . . . ?
C17 C18 C19 C22 -178.96(13) . . . . ?
C19 C14 C15 C16 0.0(2) . . . . ?
C19 C14 C15 C20 179.68(14) . . . . ?
C20 C15 C16 C17 179.36(14) . . . . ?
C21 C17 C18 C19 177.92(14) . . . . ?
C23 O1 C26 C25 13.67(18) . . . . ?
C23 C24 C25 C26 38.1(2) . . . . ?
C24 C25 C26 O1 -32.02(19) . . . . ?
C26 O1 C23 C24 10.59(19) . . . . ?
C27 P1 C33 C34 126.82(11) . . . . ?
C27 P1 C33 C38 -57.65(13) . . . . ?
C27 P1 C39 C40 170.16(12) . . . . ?
C27 P1 C39 C44 -16.86(14) . . . . ?
C27 C28 C29 C30 -1.6(2) . . . . ?
C28 C27 C32 C31 -0.7(2) . . . . ?
C28 C29 C30 C31 1.5(2) . . . . ?
C29 C30 C31 C32 -1.1(2) . . . . ?
C30 C31 C32 C27 0.7(2) . . . . ?
C32 C27 C28 C29 1.1(2) . . . . ?
C33 P1 C27 C28 -171.97(10) . . . . ?
C33 P1 C27 C32 6.48(14) . . . . ?
C33 P1 C39 C40 56.60(13) . . . . ?
C33 P1 C39 C44 -130.42(13) . . . . ?
C33 C34 C35 C36 0.3(2) . . . . ?
C34 C33 C38 C37 -0.8(2) . . . . ?
C34 C35 C36 C37 0.0(2) . . . . ?
C35 C36 C37 C38 -0.7(2) . . . . ?
C36 C37 C38 C33 1.1(2) . . . . ?
C38 C33 C34 C35 0.1(2) . . . . ?
C39 P1 C27 C28 78.80(11) . . . . ?
C39 P1 C27 C32 -102.75(13) . . . . ?
C39 P1 C33 C34 -122.55(11) . . . . ?
C39 P1 C33 C38 52.98(13) . . . . ?
C39 C40 C41 C42 -1.3(3) . . . . ?
C40 C39 C44 C43 2.2(2) . . . . ?
C40 C41 C42 C43 2.5(3) . . . . ?
C41 C42 C43 C44 -1.4(3) . . . . ?
C42 C43 C44 C39 -1.0(3) . . . . ?
C44 C39 C40 C41 -1.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_bh4rt
_database_code_depnum_ccdc_archive 'CCDC 1582301'
_audit_update_record             
;
2017-10-26 deposited with the CCDC.
2017-12-04 downloaded from the CCDC.
;
_audit_creation_date             2017-10-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H28 B N2 Ni'
_chemical_formula_sum            'C22 H32 B N2 Ni'
_chemical_formula_weight         394.01
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   14.4790(2)
_cell_length_b                   20.4210(3)
_cell_length_c                   15.5640(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.5530(10)
_cell_angle_gamma                90
_cell_volume                     4601.68(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    34762
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.501
_cell_measurement_theta_min      2.890
_shelx_estimated_absorpt_T_max   0.785
_shelx_estimated_absorpt_T_min   0.727
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34762
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.513
_diffrn_reflns_theta_min         5.049
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius kappaCCD diffractometer'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4078
_reflns_number_total             5247
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV 1997-2004)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski, Minor 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         5247
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0418
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0572P)²+3.4813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1252
_refine_special_details          
;
The asymmetric unit in this structure is consists of one half of a 
dimer molecule, where the metal centres and carbene carbons coincide
 with a crystallographic 2-fold rotation axis. This necessarily mean 
that the apical NHC carbons  (C3 and C15 are each disordered in a 50:50 
ratio. This disorder precluded addition of the hydrogen atoms attached 
to C2 and C14 to the model using  the riding model; hence, they were 
omitted from the refinement. The borohydride hydrogens were located, 
and refined without restraints, but their credibility is somewhat 
questionable given the associated Uiso values and the overall ADP 
envelopes. This data collection was attempted at room temperature, 
to resolve an issue with a neutron experiment conducted, using VIVALDI, 
at the ILL. The rationale for doing a neutron experiment arose because, 
at 150 K, the symmetry of the dimer is lower (P21/c) and the borohydride 
moieties coordinate unsymmetrically. Unfortunately, during cooling, the 
large crystals cracked. This ultimately resulted in collection of a 
neutron data set at room temperature, which suggested a different 
space group to that determined at 150 K using X-rays.
Overall, we have been able to deduce that warming the sample is 
accompanied by a phase transition which, from a diffraction perspective, 
results in averaging the electron density that arises from the borohydrides 
across the sample as well as  within each individual molecule (by virtue of 
a motif at room temperature that is half of that observed at lower 
temperature). Unfortunately, the ambient  temperature neutron data 
did not afford any additional insight into the bonding subtleties 
which the experiment aimed to probe. Indeed, the atomic displacement 
parameters accompanying the neutron model refinement suggested that 
some modelling for borohydride disorder might be needed. However, 
despite stringent efforts in that vein, no credible advances/insights 
could be could be brokered.

;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C3(0.5) H3A(0.5) H3B(0.5) C15(0.5) H15A(0.5) H15B(0.5)
 Fixed X: Ni1(0.5) Ni2(0.5) C1(0.5) C13(0.5)
 Fixed Z: Ni1(0.75) Ni2(0.75) C1(0.75) C13(0.75)
3.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C15(H15A,H15B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C18(H18), C20(H20)
3.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.5000 0.16238(2) 0.7500 0.04516(13) Uani 1 2 d S T P . .
H1A H 0.494(3) 0.1655(19) 0.853(3) 0.121(14) Uiso 1 1 d . . . . .
H1B H 0.591(5) 0.223(2) 0.811(4) 0.17(2) Uiso 1 1 d . . . . .
Ni2 Ni 0.5000 0.28047(2) 0.7500 0.04935(13) Uani 1 2 d S T P . .
H1C H 0.480(3) 0.264(2) 0.857(3) 0.115(13) Uiso 1 1 d . . . . .
N1 N 0.42498(14) 0.03377(9) 0.72712(15) 0.0602(5) Uani 1 1 d . . . . .
N2 N 0.57323(16) 0.40865(10) 0.72417(17) 0.0717(6) Uani 1 1 d . . . . .
C1 C 0.5000 0.06834(16) 0.7500 0.0495(7) Uani 1 2 d S T P . .
C2 C 0.4179(2) -0.03833(13) 0.7270(3) 0.0995(12) Uani 1 1 d . . . . .
C4 C 0.34261(16) 0.06873(11) 0.70178(17) 0.0565(6) Uani 1 1 d . . . . .
C5 C 0.3239(2) 0.07798(17) 0.6148(2) 0.0784(8) Uani 1 1 d . . . . .
C6 C 0.2433(3) 0.1116(2) 0.5936(2) 0.0975(11) Uani 1 1 d . . . . .
H6 H 0.2287 0.1177 0.5358 0.117 Uiso 1 1 calc R . . . .
C7 C 0.1847(2) 0.13614(17) 0.6537(3) 0.0884(10) Uani 1 1 d . . . . .
C8 C 0.2054(2) 0.12571(14) 0.7375(2) 0.0777(8) Uani 1 1 d . . . . .
H8 H 0.1659 0.1421 0.7791 0.093 Uiso 1 1 calc R . . . .
C9 C 0.28325(17) 0.09153(13) 0.76355(18) 0.0621(6) Uani 1 1 d . . . . .
C10 C 0.3899(3) 0.0554(3) 0.5466(2) 0.1252(16) Uani 1 1 d . . . . .
H10A H 0.3575 0.0510 0.4928 0.188 Uiso 1 1 calc GR . . . .
H10B H 0.4157 0.0138 0.5628 0.188 Uiso 1 1 calc GR . . . .
H10C H 0.4387 0.0869 0.5407 0.188 Uiso 1 1 calc GR . . . .
C11 C 0.0987(3) 0.1746(2) 0.6280(4) 0.143(2) Uani 1 1 d . . . . .
H11A H 0.0627 0.1494 0.5877 0.215 Uiso 1 1 calc GR . . . .
H11B H 0.1166 0.2152 0.6019 0.215 Uiso 1 1 calc GR . . . .
H11C H 0.0626 0.1834 0.6780 0.215 Uiso 1 1 calc GR . . . .
C12 C 0.3018(2) 0.0795(2) 0.8584(2) 0.0954(10) Uani 1 1 d . . . . .
H12A H 0.3418 0.1131 0.8805 0.143 Uiso 1 1 calc GR . . . .
H12B H 0.3307 0.0376 0.8657 0.143 Uiso 1 1 calc GR . . . .
H12C H 0.2445 0.0803 0.8889 0.143 Uiso 1 1 calc GR . . . .
C13 C 0.5000 0.37399(16) 0.7500 0.0544(8) Uani 1 2 d S T P . .
C14 C 0.5810(3) 0.48121(14) 0.7249(3) 0.1080(14) Uani 1 1 d . . . . .
C16 C 0.65408(17) 0.37430(11) 0.69379(19) 0.0622(6) Uani 1 1 d . . . . .
C17 C 0.6655(2) 0.36689(14) 0.6060(2) 0.0728(7) Uani 1 1 d . . . . .
C18 C 0.7451(2) 0.33505(16) 0.5784(2) 0.0829(9) Uani 1 1 d . . . . .
H18 H 0.7543 0.3298 0.5197 0.099 Uiso 1 1 calc R . . . .
C19 C 0.8103(2) 0.31123(15) 0.6347(2) 0.0789(8) Uani 1 1 d . . . . .
C20 C 0.7959(2) 0.31890(14) 0.7211(2) 0.0756(8) Uani 1 1 d . . . . .
H20 H 0.8391 0.3020 0.7597 0.091 Uiso 1 1 calc R . . . .
C21 C 0.71881(19) 0.35120(13) 0.75265(19) 0.0653(7) Uani 1 1 d . . . . .
C22 C 0.5942(3) 0.3895(2) 0.5421(3) 0.1085(12) Uani 1 1 d . . . . .
H22A H 0.5350 0.3719 0.5571 0.163 Uiso 1 1 calc GR . . . .
H22B H 0.6106 0.3747 0.4858 0.163 Uiso 1 1 calc GR . . . .
H22C H 0.5912 0.4365 0.5426 0.163 Uiso 1 1 calc GR . . . .
C23 C 0.8970(3) 0.2776(2) 0.6027(4) 0.1260(17) Uani 1 1 d . . . . .
H23A H 0.8814 0.2350 0.5808 0.189 Uiso 1 1 calc GR . . . .
H23B H 0.9405 0.2732 0.6493 0.189 Uiso 1 1 calc GR . . . .
H23C H 0.9239 0.3033 0.5578 0.189 Uiso 1 1 calc GR . . . .
C24 C 0.7077(3) 0.3597(2) 0.8478(2) 0.0973(11) Uani 1 1 d . . . . .
H24A H 0.7097 0.4055 0.8618 0.146 Uiso 1 1 calc GR . . . .
H24B H 0.7568 0.3373 0.8775 0.146 Uiso 1 1 calc GR . . . .
H24C H 0.6495 0.3418 0.8650 0.146 Uiso 1 1 calc GR . . . .
C3 C 0.4902(7) -0.0664(3) 0.7840(6) 0.103(3) Uani 0.5 1 d . . . A 3
H3A H 0.4718 -0.0601 0.8432 0.124 Uiso 0.5 1 calc R . . A 3
H3B H 0.4937 -0.1131 0.7737 0.124 Uiso 0.5 1 calc R . . A 3
C15 C 0.5127(9) 0.5088(3) 0.7878(7) 0.136(6) Uani 0.5 1 d . . . B 3
H15A H 0.5337 0.4994 0.8459 0.164 Uiso 0.5 1 calc R . . B 3
H15B H 0.5100 0.5560 0.7812 0.164 Uiso 0.5 1 calc R . . B 3
B1 B 0.5236(4) 0.22189(18) 0.8624(3) 0.0882(13) Uani 1 1 d . . . . .
H1D H 0.547(3) 0.2180(18) 0.927(3) 0.130(15) 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 H1A 1.61(4) . ?
Ni1 H1B 2.04(6) . ?
Ni1 Ni2 2.4115(5) . ?
Ni1 C1 1.920(3) . ?
Ni2 H1B 2.01(6) . ?
Ni2 H1C 1.73(4) . ?
Ni2 C13 1.910(3) . ?
N1 C1 1.341(3) . ?
N1 C2 1.476(3) . ?
N1 C4 1.442(3) . ?
N2 C13 1.340(3) . ?
N2 C14 1.486(3) . ?
N2 C16 1.448(3) . ?
C1 N1 1.341(2) 2_656 ?
C2 C3 1.459(9) 2_656 ?
C2 C3 1.481(10) . ?
C4 C5 1.391(4) . ?
C4 C9 1.377(4) . ?
C5 C6 1.391(5) . ?
C5 C10 1.508(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.365(5) . ?
C7 C8 1.353(5) . ?
C7 C11 1.522(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.383(4) . ?
C9 C12 1.517(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 N2 1.340(3) 2_656 ?
C14 C15 1.480(13) 2_656 ?
C14 C15 1.508(11) . ?
C16 C17 1.386(4) . ?
C16 C21 1.387(4) . ?
C17 C18 1.395(4) . ?
C17 C22 1.500(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.371(5) . ?
C19 C20 1.371(5) . ?
C19 C23 1.519(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.391(4) . ?
C21 C24 1.501(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C3 C2 1.459(9) 2_656 ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C15 C14 1.480(13) 2_656 ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
B1 H1A 1.24(4) . ?
B1 H1B 1.27(6) . ?
B1 H1C 1.07(4) . ?
B1 H1D 1.06(5) . ?

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
H1A Ni1 H1B 63(2) . . ?
Ni2 Ni1 H1A 87.7(14) . . ?
Ni2 Ni1 H1B 52.9(15) . . ?
C1 Ni1 H1A 92.3(14) . . ?
C1 Ni1 H1B 127.1(15) . . ?
C1 Ni1 Ni2 180.0 . . ?
Ni1 Ni2 H1B 53.9(15) . . ?
Ni1 Ni2 H1C 78.8(14) . . ?
H1B Ni2 H1C 63(2) . . ?
C13 Ni2 Ni1 180.0 . . ?
C13 Ni2 H1B 126.1(15) . . ?
C13 Ni2 H1C 101.2(14) . . ?
C1 N1 C2 125.6(2) . . ?
C1 N1 C4 118.55(19) . . ?
C4 N1 C2 115.9(2) . . ?
C13 N2 C14 125.8(2) . . ?
C13 N2 C16 119.1(2) . . ?
C16 N2 C14 115.1(2) . . ?
N1 C1 Ni1 121.77(14) 2_656 . ?
N1 C1 Ni1 121.77(14) . . ?
N1 C1 N1 116.5(3) . 2_656 ?
N1 C2 C3 109.6(3) . . ?
C3 C2 N1 109.2(3) 2_656 . ?
C3 C2 C3 43.8(6) 2_656 . ?
C5 C4 N1 119.1(2) . . ?
C9 C4 N1 119.8(2) . . ?
C9 C4 C5 121.1(2) . . ?
C4 C5 C10 121.6(3) . . ?
C6 C5 C4 117.0(3) . . ?
C6 C5 C10 121.4(3) . . ?
C5 C6 H6 118.5 . . ?
C7 C6 C5 123.0(3) . . ?
C7 C6 H6 118.5 . . ?
C6 C7 C11 121.4(4) . . ?
C8 C7 C6 118.0(3) . . ?
C8 C7 C11 120.6(4) . . ?
C7 C8 H8 118.8 . . ?
C7 C8 C9 122.3(3) . . ?
C9 C8 H8 118.8 . . ?
C4 C9 C8 118.6(3) . . ?
C4 C9 C12 121.3(3) . . ?
C8 C9 C12 120.1(3) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 Ni2 121.90(15) 2_656 . ?
N2 C13 Ni2 121.89(14) . . ?
N2 C13 N2 116.2(3) . 2_656 ?
N2 C14 C15 109.1(3) . . ?
C15 C14 N2 108.0(4) 2_656 . ?
C15 C14 C15 48.6(8) 2_656 . ?
C17 C16 N2 118.6(3) . . ?
C17 C16 C21 121.8(2) . . ?
C21 C16 N2 119.5(3) . . ?
C16 C17 C18 117.5(3) . . ?
C16 C17 C22 122.1(3) . . ?
C18 C17 C22 120.3(3) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 C17 122.3(3) . . ?
C19 C18 H18 118.9 . . ?
C18 C19 C20 118.4(3) . . ?
C18 C19 C23 121.2(4) . . ?
C20 C19 C23 120.4(4) . . ?
C19 C20 H20 119.0 . . ?
C19 C20 C21 122.1(3) . . ?
C21 C20 H20 119.0 . . ?
C16 C21 C20 117.9(3) . . ?
C16 C21 C24 122.3(3) . . ?
C20 C21 C24 119.8(3) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C2 C3 C2 114.7(5) 2_656 . ?
C2 C3 H3A 108.6 2_656 . ?
C2 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 2_656 . ?
C2 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C14 C15 C14 112.1(6) 2_656 . ?
C14 C15 H15A 109.2 2_656 . ?
C14 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 2_656 . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
H1A B1 H1B 102(3) . . ?
H1A B1 H1C 122(3) . . ?
H1A B1 H1D 99(3) . . ?
H1B B1 H1C 114(3) . . ?
H1B B1 H1D 110(4) . . ?
H1C B1 H1D 109(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
N1 C2 C3 C2 -46.0(6) . . . 2_656 ?
N1 C4 C5 C6 179.6(3) . . . . ?
N1 C4 C5 C10 -3.2(5) . . . . ?
N1 C4 C9 C8 179.1(2) . . . . ?
N1 C4 C9 C12 -1.1(4) . . . . ?
N2 C14 C15 C14 -49.1(7) . . . 2_656 ?
N2 C16 C17 C18 178.4(2) . . . . ?
N2 C16 C17 C22 -3.9(4) . . . . ?
N2 C16 C21 C20 -179.5(2) . . . . ?
N2 C16 C21 C24 0.8(4) . . . . ?
C1 N1 C2 C3 20.6(5) . . . . ?
C1 N1 C2 C3 -26.1(6) . . . 2_656 ?
C1 N1 C4 C5 97.8(3) . . . . ?
C1 N1 C4 C9 -83.1(3) . . . . ?
C2 N1 C1 Ni1 -178.6(3) . . . . ?
C2 N1 C1 N1 1.4(3) . . . 2_656 ?
C2 N1 C4 C5 -83.3(4) . . . . ?
C2 N1 C4 C9 95.7(3) . . . . ?
C4 N1 C1 Ni1 0.1(3) . . . . ?
C4 N1 C1 N1 -179.9(3) . . . 2_656 ?
C4 N1 C2 C3 155.2(5) . . . 2_656 ?
C4 N1 C2 C3 -158.2(4) . . . . ?
C4 C5 C6 C7 1.2(5) . . . . ?
C5 C4 C9 C8 -1.9(4) . . . . ?
C5 C4 C9 C12 177.9(3) . . . . ?
C5 C6 C7 C8 -1.6(6) . . . . ?
C5 C6 C7 C11 178.0(4) . . . . ?
C6 C7 C8 C9 0.1(5) . . . . ?
C7 C8 C9 C4 1.5(4) . . . . ?
C7 C8 C9 C12 -178.2(3) . . . . ?
C9 C4 C5 C6 0.5(4) . . . . ?
C9 C4 C5 C10 177.8(3) . . . . ?
C10 C5 C6 C7 -176.1(4) . . . . ?
C11 C7 C8 C9 -179.4(3) . . . . ?
C13 N2 C14 C15 -30.3(6) . . . 2_656 ?
C13 N2 C14 C15 21.2(7) . . . . ?
C13 N2 C16 C17 98.0(3) . . . . ?
C13 N2 C16 C21 -83.5(3) . . . . ?
C14 N2 C13 Ni2 -177.6(3) . . . . ?
C14 N2 C13 N2 2.4(3) . . . 2_656 ?
C14 N2 C16 C17 -83.0(4) . . . . ?
C14 N2 C16 C21 95.4(3) . . . . ?
C16 N2 C13 Ni2 1.2(3) . . . . ?
C16 N2 C13 N2 -178.8(3) . . . 2_656 ?
C16 N2 C14 C15 150.8(5) . . . 2_656 ?
C16 N2 C14 C15 -157.7(6) . . . . ?
C16 C17 C18 C19 0.3(5) . . . . ?
C17 C16 C21 C20 -1.1(4) . . . . ?
C17 C16 C21 C24 179.2(3) . . . . ?
C17 C18 C19 C20 0.4(5) . . . . ?
C17 C18 C19 C23 -179.1(3) . . . . ?
C18 C19 C20 C21 -1.5(4) . . . . ?
C19 C20 C21 C16 1.9(4) . . . . ?
C19 C20 C21 C24 -178.4(3) . . . . ?
C21 C16 C17 C18 0.0(4) . . . . ?
C21 C16 C17 C22 177.7(3) . . . . ?
C22 C17 C18 C19 -177.3(3) . . . . ?
C23 C19 C20 C21 178.0(3) . . . . ?
C3 C2 C3 C2 51.6(6) 2_656 . . 2_656 ?
C15 C14 C15 C14 48.5(9) 2_656 . . 2_656 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_k14mkw20
_database_code_depnum_ccdc_archive 'CCDC 1584193'
_audit_update_record             
;
2017-11-06 deposited with the CCDC.
2017-12-04 downloaded from the CCDC.
;
_audit_creation_date             2017-11-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C41 H43 Br N2 Ni O P, F6 P'
_chemical_formula_sum            'C41 H43 Br F6 N2 Ni O P2'
_chemical_formula_weight         894.33
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 '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'
Br Br -0.2901 2.4595 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   12.12100(10)
_cell_length_b                   13.6450(2)
_cell_length_c                   24.6950(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.2870(10)
_cell_angle_gamma                90
_cell_volume                     3990.78(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    81129
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_shelx_estimated_absorpt_T_max   0.854
_shelx_estimated_absorpt_T_min   0.736
_exptl_absorpt_coefficient_mu    1.631
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            48488
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.426
_diffrn_reflns_theta_min         3.634
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7430
_reflns_number_total             9020
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         9020
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0520P)²+5.2854P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1113
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C16(H16), C18(H18), C24(H24), C25(H25), C26(H26), C27(H27),
 C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36), C37(H37),
  C38(H38), C39(H39), C40(H40)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Br1 Br 0.90961(2) 0.37304(2) 0.21052(2) 0.03244(9) Uani 1 1 d . . . A 1
Ni1 Ni 0.76017(3) 0.26974(2) 0.17862(2) 0.02134(9) Uani 1 1 d . . . . .
P1 P 0.64460(5) 0.37828(5) 0.20828(3) 0.02122(14) Uani 1 1 d . . . . .
P2 P 0.81613(8) 0.82491(7) 0.02793(4) 0.0445(2) Uani 1 1 d . . . . .
F1 F 0.8705(3) 0.7202(2) 0.03119(17) 0.1055(11) Uani 1 1 d . . . . .
F2 F 0.9378(2) 0.87517(19) 0.04307(11) 0.0716(7) Uani 1 1 d . . . . .
F3 F 0.8226(3) 0.8315(3) -0.03445(11) 0.1204(15) Uani 1 1 d . . . . .
F4 F 0.7599(3) 0.9286(2) 0.0243(2) 0.1259(15) Uani 1 1 d . . . . .
F5 F 0.6955(2) 0.77415(17) 0.01184(10) 0.0649(6) Uani 1 1 d . . . . .
F6 F 0.8132(3) 0.8198(2) 0.09024(11) 0.0957(10) Uani 1 1 d . . . . .
O1 O 0.5816(2) 0.13174(15) 0.15974(12) 0.0496(6) Uani 1 1 d . . . . .
N1 N 0.90859(18) 0.10306(16) 0.17682(9) 0.0251(5) Uani 1 1 d . . . . .
N2 N 0.85765(18) 0.18800(16) 0.09451(9) 0.0240(4) Uani 1 1 d . . . . .
C1 C 0.8537(2) 0.17697(18) 0.14750(11) 0.0224(5) Uani 1 1 d . . . . .
C2 C 0.9783(2) 0.0314(2) 0.15370(12) 0.0327(6) Uani 1 1 d . . . . .
H2A H 0.9328 -0.0278 0.1409 0.039 Uiso 1 1 calc R . . . .
H2B H 1.0438 0.0113 0.1828 0.039 Uiso 1 1 calc R . . . .
C3 C 1.0192(2) 0.0766(2) 0.10570(12) 0.0321(6) Uani 1 1 d . . . . .
H3A H 1.0558 0.0258 0.0869 0.038 Uiso 1 1 calc R . . . .
H3B H 1.0760 0.1278 0.1197 0.038 Uiso 1 1 calc R . . . .
C4 C 0.9216(2) 0.1215(2) 0.06475(12) 0.0301(6) Uani 1 1 d . . . . .
H4A H 0.9504 0.1587 0.0362 0.036 Uiso 1 1 calc R . . . .
H4B H 0.8712 0.0690 0.0459 0.036 Uiso 1 1 calc R . . . .
C5 C 0.8955(2) 0.0883(2) 0.23299(11) 0.0278(6) Uani 1 1 d . . . . .
C6 C 0.8082(3) 0.0275(2) 0.24228(14) 0.0368(7) Uani 1 1 d . . . . .
C7 C 0.7902(3) 0.0217(3) 0.29566(16) 0.0460(9) Uani 1 1 d . . . . .
H7 H 0.7300 -0.0176 0.3027 0.055 Uiso 1 1 calc R . . . .
C8 C 0.8576(3) 0.0718(3) 0.33897(14) 0.0463(9) Uani 1 1 d . . . . .
C9 C 0.9505(3) 0.1237(2) 0.32971(13) 0.0407(8) Uani 1 1 d . . . . .
H9 H 0.9997 0.1544 0.3601 0.049 Uiso 1 1 calc R . . . .
C10 C 0.9729(2) 0.1318(2) 0.27676(12) 0.0316(6) Uani 1 1 d . . . . .
C11 C 0.7404(3) -0.0365(2) 0.19645(17) 0.0493(9) Uani 1 1 d . . . . .
H11A H 0.7761 -0.1011 0.1973 0.074 Uiso 1 1 calc GR . . . .
H11B H 0.7384 -0.0055 0.1604 0.074 Uiso 1 1 calc GR . . . .
H11C H 0.6633 -0.0439 0.2021 0.074 Uiso 1 1 calc GR . . . .
C12 C 0.8325(4) 0.0700(4) 0.39683(17) 0.0698(14) Uani 1 1 d . . . . .
H12A H 0.8969 0.0973 0.4234 0.105 Uiso 1 1 calc GR . . . .
H12B H 0.8195 0.0023 0.4071 0.105 Uiso 1 1 calc GR . . . .
H12C H 0.7650 0.1093 0.3972 0.105 Uiso 1 1 calc GR . . . .
C13 C 1.0786(2) 0.1804(3) 0.26763(14) 0.0404(7) Uani 1 1 d . . . . .
H13A H 1.1349 0.1303 0.2646 0.061 Uiso 1 1 calc GR . . . .
H13B H 1.1086 0.2237 0.2990 0.061 Uiso 1 1 calc GR . . . .
H13C H 1.0613 0.2190 0.2334 0.061 Uiso 1 1 calc GR . . . .
C14 C 0.8008(2) 0.2704(2) 0.06395(10) 0.0258(5) Uani 1 1 d . . . . .
C15 C 0.8626(3) 0.3551(2) 0.05977(12) 0.0311(6) Uani 1 1 d . . . . .
C16 C 0.8059(3) 0.4347(2) 0.03145(12) 0.0394(7) Uani 1 1 d . . . . .
H16 H 0.8465 0.4935 0.0290 0.047 Uiso 1 1 calc R . . . .
C17 C 0.6920(3) 0.4309(2) 0.00673(12) 0.0413(8) Uani 1 1 d . . . . .
C18 C 0.6351(3) 0.3438(2) 0.00952(12) 0.0402(7) Uani 1 1 d . . . . .
H18 H 0.5575 0.3403 -0.0080 0.048 Uiso 1 1 calc R . . . .
C19 C 0.6865(2) 0.2613(2) 0.03689(11) 0.0306(6) Uani 1 1 d . . . . .
C20 C 0.9880(3) 0.3605(2) 0.08282(15) 0.0421(8) Uani 1 1 d . . . . .
H20A H 1.0095 0.3113 0.1121 0.063 Uiso 1 1 calc GR . . . .
H20B H 1.0076 0.4259 0.0983 0.063 Uiso 1 1 calc GR . . . .
H20C H 1.0284 0.3479 0.0531 0.063 Uiso 1 1 calc GR . . . .
C21 C 0.6343(4) 0.5194(3) -0.02332(15) 0.0584(11) Uani 1 1 d . . . . .
H21A H 0.5652 0.4988 -0.0492 0.088 Uiso 1 1 calc GR . . . .
H21B H 0.6852 0.5512 -0.0439 0.088 Uiso 1 1 calc GR . . . .
H21C H 0.6151 0.5656 0.0036 0.088 Uiso 1 1 calc GR . . . .
C22 C 0.6229(3) 0.1661(2) 0.03305(15) 0.0424(8) Uani 1 1 d . . . . .
H22A H 0.5495 0.1770 0.0427 0.064 Uiso 1 1 calc GR . . . .
H22B H 0.6664 0.1186 0.0588 0.064 Uiso 1 1 calc GR . . . .
H22C H 0.6113 0.1407 -0.0049 0.064 Uiso 1 1 calc GR . . . .
C23 C 0.6239(2) 0.49587(19) 0.17197(11) 0.0260(5) Uani 1 1 d . . . . .
C24 C 0.7010(3) 0.5307(2) 0.14254(12) 0.0322(6) Uani 1 1 d . . . . .
H24 H 0.7657 0.4928 0.1405 0.039 Uiso 1 1 calc R . . . .
C25 C 0.6838(3) 0.6212(2) 0.11592(13) 0.0400(7) Uani 1 1 d . . . . .
H25 H 0.7379 0.6454 0.0965 0.048 Uiso 1 1 calc R . . . .
C26 C 0.5898(3) 0.6752(2) 0.11758(13) 0.0418(8) Uani 1 1 d . . . . .
H26 H 0.5791 0.7371 0.0996 0.050 Uiso 1 1 calc R . . . .
C27 C 0.5098(3) 0.6401(2) 0.14550(14) 0.0393(7) Uani 1 1 d . . . . .
H27 H 0.4437 0.6773 0.1459 0.047 Uiso 1 1 calc R . . . .
C28 C 0.5266(2) 0.5506(2) 0.17289(12) 0.0312(6) Uani 1 1 d . . . . .
H28 H 0.4722 0.5265 0.1922 0.037 Uiso 1 1 calc R . . . .
C29 C 0.5001(2) 0.33310(18) 0.19842(11) 0.0238(5) Uani 1 1 d . . . . .
C30 C 0.4361(2) 0.3264(2) 0.14454(12) 0.0304(6) Uani 1 1 d . . . . .
H30 H 0.4667 0.3486 0.1144 0.036 Uiso 1 1 calc R . . . .
C31 C 0.3278(3) 0.2873(2) 0.13452(13) 0.0375(7) Uani 1 1 d . . . . .
H31 H 0.2843 0.2834 0.0977 0.045 Uiso 1 1 calc R . . . .
C32 C 0.2837(3) 0.2544(2) 0.17840(14) 0.0393(7) Uani 1 1 d . . . . .
H32 H 0.2093 0.2283 0.1717 0.047 Uiso 1 1 calc R . . . .
C33 C 0.3468(2) 0.2590(2) 0.23190(13) 0.0347(6) Uani 1 1 d . . . . .
H33 H 0.3165 0.2348 0.2618 0.042 Uiso 1 1 calc R . . . .
C34 C 0.4551(2) 0.2994(2) 0.24215(12) 0.0275(6) Uani 1 1 d . . . . .
H34 H 0.4979 0.3038 0.2791 0.033 Uiso 1 1 calc R . . . .
C35 C 0.6870(2) 0.40070(19) 0.28225(11) 0.0238(5) Uani 1 1 d . . . . .
C36 C 0.6533(2) 0.4847(2) 0.30663(12) 0.0313(6) Uani 1 1 d . . . . .
H36 H 0.6118 0.5343 0.2841 0.038 Uiso 1 1 calc R . . . .
C37 C 0.6805(3) 0.4959(2) 0.36401(13) 0.0364(7) Uani 1 1 d . . . . .
H37 H 0.6570 0.5529 0.3806 0.044 Uiso 1 1 calc R . . . .
C38 C 0.7414(3) 0.4247(2) 0.39663(12) 0.0369(7) Uani 1 1 d . . . . .
H38 H 0.7591 0.4322 0.4358 0.044 Uiso 1 1 calc R . . . .
C39 C 0.7771(3) 0.3420(3) 0.37265(13) 0.0402(7) Uani 1 1 d . . . . .
H39 H 0.8201 0.2933 0.3954 0.048 Uiso 1 1 calc R . . . .
C40 C 0.7502(2) 0.3301(2) 0.31569(12) 0.0332(6) Uani 1 1 d . . . . .
H40 H 0.7751 0.2734 0.2994 0.040 Uiso 1 1 calc R . . . .
C41 C 0.6478(3) 0.1830(2) 0.16496(13) 0.0347(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Ni1 2.2979(4) . ?
Ni1 P1 2.2647(7) . ?
Ni1 C1 1.962(2) . ?
Ni1 C41 1.782(3) . ?
P1 C23 1.829(3) . ?
P1 C29 1.824(3) . ?
P1 C35 1.815(3) . ?
P2 F1 1.568(3) . ?
P2 F2 1.597(2) . ?
P2 F3 1.561(3) . ?
P2 F4 1.564(3) . ?
P2 F5 1.590(2) . ?
P2 F6 1.548(3) . ?
O1 C41 1.052(4) . ?
N1 C1 1.334(3) . ?
N1 C2 1.483(3) . ?
N1 C5 1.444(3) . ?
N2 C1 1.328(3) . ?
N2 C4 1.486(3) . ?
N2 C14 1.445(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.511(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.512(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.401(4) . ?
C5 C10 1.403(4) . ?
C6 C7 1.384(5) . ?
C6 C11 1.523(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(6) . ?
C8 C9 1.390(5) . ?
C8 C12 1.523(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.396(4) . ?
C10 C13 1.502(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.392(4) . ?
C14 C19 1.410(4) . ?
C15 C16 1.392(4) . ?
C15 C20 1.507(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(5) . ?
C17 C18 1.383(5) . ?
C17 C21 1.508(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(4) . ?
C19 C22 1.502(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.384(4) . ?
C23 C28 1.400(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.393(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.366(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(4) . ?
C29 C34 1.388(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.382(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.380(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.396(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.395(4) . ?
C35 C40 1.388(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.393(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.372(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.386(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.384(4) . ?
C40 H40 0.9500 . ?

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
P1 Ni1 Br1 89.12(2) . . ?
C1 Ni1 Br1 92.93(7) . . ?
C1 Ni1 P1 175.86(8) . . ?
C41 Ni1 Br1 170.90(11) . . ?
C41 Ni1 P1 89.70(9) . . ?
C41 Ni1 C1 88.83(11) . . ?
C23 P1 Ni1 116.42(9) . . ?
C29 P1 Ni1 112.23(8) . . ?
C29 P1 C23 101.73(12) . . ?
C35 P1 Ni1 111.92(9) . . ?
C35 P1 C23 108.99(12) . . ?
C35 P1 C29 104.46(12) . . ?
F1 P2 F2 91.28(17) . . ?
F1 P2 F5 88.28(16) . . ?
F3 P2 F1 89.7(2) . . ?
F3 P2 F2 88.21(14) . . ?
F3 P2 F4 90.3(3) . . ?
F3 P2 F5 90.86(14) . . ?
F4 P2 F1 179.0(2) . . ?
F4 P2 F2 89.66(16) . . ?
F4 P2 F5 90.77(16) . . ?
F5 P2 F2 178.98(15) . . ?
F6 P2 F1 90.3(2) . . ?
F6 P2 F2 90.11(15) . . ?
F6 P2 F3 178.32(16) . . ?
F6 P2 F4 89.7(2) . . ?
F6 P2 F5 90.82(14) . . ?
C1 N1 C2 123.3(2) . . ?
C1 N1 C5 118.9(2) . . ?
C5 N1 C2 117.8(2) . . ?
C1 N2 C4 123.4(2) . . ?
C1 N2 C14 119.3(2) . . ?
C14 N2 C4 117.3(2) . . ?
N1 C1 Ni1 122.58(19) . . ?
N2 C1 Ni1 117.25(18) . . ?
N2 C1 N1 120.1(2) . . ?
N1 C2 H2A 109.7 . . ?
N1 C2 H2B 109.7 . . ?
N1 C2 C3 110.0(2) . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
C2 C3 C4 110.4(2) . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
N2 C4 C3 109.4(2) . . ?
N2 C4 H4A 109.8 . . ?
N2 C4 H4B 109.8 . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
C6 C5 N1 118.8(3) . . ?
C6 C5 C10 121.9(3) . . ?
C10 C5 N1 119.2(2) . . ?
C5 C6 C11 121.6(3) . . ?
C7 C6 C5 117.9(3) . . ?
C7 C6 C11 120.4(3) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.5(3) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 C9 119.5(3) . . ?
C7 C8 C12 121.0(4) . . ?
C9 C8 C12 119.5(4) . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C10 121.4(3) . . ?
C10 C9 H9 119.3 . . ?
C5 C10 C13 121.6(3) . . ?
C9 C10 C5 117.2(3) . . ?
C9 C10 C13 121.2(3) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 N2 118.7(2) . . ?
C15 C14 C19 121.9(3) . . ?
C19 C14 N2 119.3(2) . . ?
C14 C15 C20 121.8(3) . . ?
C16 C15 C14 118.0(3) . . ?
C16 C15 C20 120.1(3) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 C15 122.0(3) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 C21 120.0(3) . . ?
C18 C17 C16 118.1(3) . . ?
C18 C17 C21 121.9(3) . . ?
C17 C18 H18 118.5 . . ?
C17 C18 C19 122.9(3) . . ?
C19 C18 H18 118.5 . . ?
C14 C19 C22 123.1(3) . . ?
C18 C19 C14 116.8(3) . . ?
C18 C19 C22 119.9(3) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 P1 121.4(2) . . ?
C24 C23 C28 119.4(3) . . ?
C28 C23 P1 119.2(2) . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(3) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.4(3) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.3(3) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 119.9(3) . . ?
C28 C27 H27 120.0 . . ?
C23 C28 H28 120.1 . . ?
C27 C28 C23 119.8(3) . . ?
C27 C28 H28 120.1 . . ?
C30 C29 P1 118.3(2) . . ?
C34 C29 P1 122.3(2) . . ?
C34 C29 C30 119.3(2) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.6(3) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.6(3) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.5(3) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0(3) . . ?
C34 C33 H33 120.0 . . ?
C29 C34 C33 120.0(3) . . ?
C29 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C36 C35 P1 121.8(2) . . ?
C40 C35 P1 118.9(2) . . ?
C40 C35 C36 119.2(3) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.1(3) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0(3) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.2(3) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.1(3) . . ?
C40 C39 H39 119.9 . . ?
C35 C40 H40 119.9 . . ?
C39 C40 C35 120.3(3) . . ?
C39 C40 H40 119.9 . . ?
O1 C41 Ni1 176.2(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
Ni1 P1 C23 C24 -21.7(3) . . . . ?
Ni1 P1 C23 C28 156.70(19) . . . . ?
Ni1 P1 C29 C30 -70.4(2) . . . . ?
Ni1 P1 C29 C34 105.2(2) . . . . ?
Ni1 P1 C35 C36 159.3(2) . . . . ?
Ni1 P1 C35 C40 -23.8(2) . . . . ?
P1 C23 C24 C25 -179.1(2) . . . . ?
P1 C23 C28 C27 179.9(2) . . . . ?
P1 C29 C30 C31 176.4(2) . . . . ?
P1 C29 C34 C33 -175.4(2) . . . . ?
P1 C35 C36 C37 175.2(2) . . . . ?
P1 C35 C40 C39 -175.5(2) . . . . ?
N1 C2 C3 C4 -50.8(3) . . . . ?
N1 C5 C6 C7 -173.9(2) . . . . ?
N1 C5 C6 C11 10.5(4) . . . . ?
N1 C5 C10 C9 173.8(2) . . . . ?
N1 C5 C10 C13 -9.3(4) . . . . ?
N2 C14 C15 C16 -178.3(2) . . . . ?
N2 C14 C15 C20 4.2(4) . . . . ?
N2 C14 C19 C18 178.1(2) . . . . ?
N2 C14 C19 C22 -6.6(4) . . . . ?
C1 N1 C2 C3 24.9(4) . . . . ?
C1 N1 C5 C6 89.8(3) . . . . ?
C1 N1 C5 C10 -92.8(3) . . . . ?
C1 N2 C4 C3 -27.2(4) . . . . ?
C1 N2 C14 C15 94.8(3) . . . . ?
C1 N2 C14 C19 -88.4(3) . . . . ?
C2 N1 C1 Ni1 179.1(2) . . . . ?
C2 N1 C1 N2 1.5(4) . . . . ?
C2 N1 C5 C6 -87.0(3) . . . . ?
C2 N1 C5 C10 90.4(3) . . . . ?
C2 C3 C4 N2 51.7(3) . . . . ?
C4 N2 C1 Ni1 -177.87(19) . . . . ?
C4 N2 C1 N1 -0.2(4) . . . . ?
C4 N2 C14 C15 -83.0(3) . . . . ?
C4 N2 C14 C19 93.7(3) . . . . ?
C5 N1 C1 Ni1 2.4(3) . . . . ?
C5 N1 C1 N2 -175.1(2) . . . . ?
C5 N1 C2 C3 -158.4(2) . . . . ?
C5 C6 C7 C8 -1.8(4) . . . . ?
C6 C5 C10 C9 -9.0(4) . . . . ?
C6 C5 C10 C13 167.9(3) . . . . ?
C6 C7 C8 C9 -4.5(5) . . . . ?
C6 C7 C8 C12 176.1(3) . . . . ?
C7 C8 C9 C10 4.3(5) . . . . ?
C8 C9 C10 C5 2.3(4) . . . . ?
C8 C9 C10 C13 -174.6(3) . . . . ?
C10 C5 C6 C7 8.8(4) . . . . ?
C10 C5 C6 C11 -166.7(3) . . . . ?
C11 C6 C7 C8 173.8(3) . . . . ?
C12 C8 C9 C10 -176.4(3) . . . . ?
C14 N2 C1 Ni1 4.4(3) . . . . ?
C14 N2 C1 N1 -177.9(2) . . . . ?
C14 N2 C4 C3 150.5(2) . . . . ?
C14 C15 C16 C17 -1.4(4) . . . . ?
C15 C14 C19 C18 -5.3(4) . . . . ?
C15 C14 C19 C22 170.0(3) . . . . ?
C15 C16 C17 C18 -1.7(4) . . . . ?
C15 C16 C17 C21 179.8(3) . . . . ?
C16 C17 C18 C19 1.4(5) . . . . ?
C17 C18 C19 C14 2.0(4) . . . . ?
C17 C18 C19 C22 -173.4(3) . . . . ?
C19 C14 C15 C16 5.0(4) . . . . ?
C19 C14 C15 C20 -172.4(3) . . . . ?
C20 C15 C16 C17 176.1(3) . . . . ?
C21 C17 C18 C19 179.9(3) . . . . ?
C23 P1 C29 C30 54.8(2) . . . . ?
C23 P1 C29 C34 -129.6(2) . . . . ?
C23 P1 C35 C36 29.1(3) . . . . ?
C23 P1 C35 C40 -154.0(2) . . . . ?
C23 C24 C25 C26 -1.5(5) . . . . ?
C24 C23 C28 C27 -1.6(4) . . . . ?
C24 C25 C26 C27 -0.5(5) . . . . ?
C25 C26 C27 C28 1.4(5) . . . . ?
C26 C27 C28 C23 -0.3(4) . . . . ?
C28 C23 C24 C25 2.5(4) . . . . ?
C29 P1 C23 C24 -144.0(2) . . . . ?
C29 P1 C23 C28 34.4(2) . . . . ?
C29 P1 C35 C36 -79.0(2) . . . . ?
C29 P1 C35 C40 97.9(2) . . . . ?
C29 C30 C31 C32 -0.4(4) . . . . ?
C30 C29 C34 C33 0.1(4) . . . . ?
C30 C31 C32 C33 -0.6(5) . . . . ?
C31 C32 C33 C34 1.5(5) . . . . ?
C32 C33 C34 C29 -1.2(4) . . . . ?
C34 C29 C30 C31 0.7(4) . . . . ?
C35 P1 C23 C24 106.0(2) . . . . ?
C35 P1 C23 C28 -75.6(2) . . . . ?
C35 P1 C29 C30 168.2(2) . . . . ?
C35 P1 C29 C34 -16.2(2) . . . . ?
C35 C36 C37 C38 0.6(5) . . . . ?
C36 C35 C40 C39 1.5(4) . . . . ?
C36 C37 C38 C39 0.7(5) . . . . ?
C37 C38 C39 C40 -0.9(5) . . . . ?
C38 C39 C40 C35 -0.2(5) . . . . ?
C40 C35 C36 C37 -1.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_s15mkw29
_database_code_depnum_ccdc_archive 'CCDC 1578640'
_audit_update_record             
;
2017-10-07 deposited with the CCDC.
2017-12-04 downloaded from the CCDC.
;
_audit_creation_date             2017-10-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C44 H64 B2 N4 Ni2'
_chemical_formula_sum            'C44 H64 B2 N4 Ni2'
_chemical_formula_weight         788.03
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   14.17049(12)
_cell_length_b                   20.24524(15)
_cell_length_c                   14.83697(15)
_cell_angle_alpha                90
_cell_angle_beta                 91.0848(8)
_cell_angle_gamma                90
_cell_volume                     4255.74(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28436
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      71.8970
_cell_measurement_theta_min      4.7860
_shelx_estimated_absorpt_T_max   0.730
_shelx_estimated_absorpt_T_min   0.730
_exptl_absorpt_coefficient_mu    1.343
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       tabloid
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            59289
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.013
_diffrn_reflns_theta_min         7.885
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7407
_reflns_number_total             8330
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         8330
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0528
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1008P)²+2.1396P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1401
_refine_ls_wR_factor_ref         0.1457
_refine_special_details          
;
Borohydride hydrogens located and refined with a common 
Uiso in each BH4 moiety. No distance restraints employed.
C25 disordered in 87:13 ratio. Minor portion 
refined isotropically.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
: with sigma of 0.1 and sigma for terminal atoms of 0.2
3. Others
 Uiso(H1A)=Uiso(H1B)=Uiso(H1C)=Uiso(H1D)=Uiso(H2C)=Uiso(H2D)=Uiso(H2E)=
 Uiso(H2F)=FVAR(1)
 Fixed Sof: H24A(0.87) H24B(0.87) H24C(0.13) H24D(0.13) H26A(0.87) H26B(0.87)
 H26C(0.13) H26D(0.13) C25A(0.87) H25A(0.87) H25B(0.87) C25B(0.13) H25C(0.13)
 H25D(0.13)
4.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C24(H24A,H24B), C24(H24C,H24D),
 C26(H26A,H26B), C26(H26C,H26D), C25A(H25A,H25B), C25B(H25C,H25D)
4.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C16(H16), C18(H18), C29(H29), C31(H31), C38(H38), C40(H40)
4.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C), C35(H35A,H35B,H35C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C),
 C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.25182(2) 0.09385(2) 0.75451(2) 0.00996(13) Uani 1 1 d . . . . .
Ni2 Ni 0.24505(2) -0.02207(2) 0.71462(2) 0.00982(12) Uani 1 1 d . . . . .
N1 N 0.34313(12) 0.21878(8) 0.78581(11) 0.0109(3) Uani 1 1 d . . . . .
N2 N 0.19198(12) 0.21367(8) 0.83712(12) 0.0123(3) Uani 1 1 d . . . . .
N3 N 0.17622(12) -0.14843(8) 0.65118(12) 0.0128(3) Uani 1 1 d . . . . .
N4 N 0.33354(13) -0.14675(8) 0.69167(12) 0.0139(3) Uani 1 1 d . . . . .
C1 C 0.26245(14) 0.18381(10) 0.79367(13) 0.0110(4) Uani 1 1 d . . . . .
C2 C 0.35916(15) 0.28554(10) 0.82208(15) 0.0170(4) Uani 1 1 d . . . . .
H2A H 0.4031 0.3098 0.7829 0.020 Uiso 1 1 calc R . . . .
H2B H 0.3883 0.2825 0.8831 0.020 Uiso 1 1 calc R . . . .
C3 C 0.26642(16) 0.32263(10) 0.82680(17) 0.0212(5) Uani 1 1 d . . . . .
H3A H 0.2761 0.3648 0.8595 0.025 Uiso 1 1 calc R . . . .
H3B H 0.2430 0.3330 0.7651 0.025 Uiso 1 1 calc R . . . .
C4 C 0.19432(16) 0.28093(10) 0.87504(15) 0.0185(4) Uani 1 1 d . . . . .
H4A H 0.2108 0.2788 0.9401 0.022 Uiso 1 1 calc R . . . .
H4B H 0.1312 0.3014 0.8684 0.022 Uiso 1 1 calc R . . . .
C5 C 0.42103(13) 0.19148(9) 0.73793(13) 0.0100(4) Uani 1 1 d . . . . .
C6 C 0.43183(15) 0.20930(10) 0.64767(13) 0.0139(4) Uani 1 1 d . . . . .
C7 C 0.51219(16) 0.18857(11) 0.60335(14) 0.0173(4) Uani 1 1 d . . . . .
H7 H 0.5203 0.2008 0.5422 0.021 Uiso 1 1 calc R . . . .
C8 C 0.58115(15) 0.15024(11) 0.64651(15) 0.0170(4) Uani 1 1 d . . . . .
C9 C 0.56687(15) 0.13182(10) 0.73555(14) 0.0144(4) Uani 1 1 d . . . . .
H9 H 0.6124 0.1046 0.7652 0.017 Uiso 1 1 calc R . . . .
C10 C 0.48783(14) 0.15211(9) 0.78258(13) 0.0123(4) Uani 1 1 d . . . . .
C11 C 0.35702(17) 0.24957(12) 0.59963(15) 0.0226(5) Uani 1 1 d . . . . .
H11A H 0.2978 0.2246 0.5971 0.034 Uiso 1 1 calc GR . . . .
H11B H 0.3772 0.2593 0.5382 0.034 Uiso 1 1 calc GR . . . .
H11C H 0.3473 0.2910 0.6323 0.034 Uiso 1 1 calc GR . . . .
C12 C 0.66968(17) 0.12969(14) 0.59916(17) 0.0282(5) Uani 1 1 d . . . . .
H12A H 0.6663 0.0825 0.5847 0.042 Uiso 1 1 calc GR . . . .
H12B H 0.7247 0.1380 0.6386 0.042 Uiso 1 1 calc GR . . . .
H12C H 0.6756 0.1552 0.5434 0.042 Uiso 1 1 calc GR . . . .
C13 C 0.47695(17) 0.13216(12) 0.87939(15) 0.0222(5) Uani 1 1 d . . . . .
H13A H 0.4319 0.0955 0.8829 0.033 Uiso 1 1 calc GR . . . .
H13B H 0.4536 0.1698 0.9140 0.033 Uiso 1 1 calc GR . . . .
H13C H 0.5382 0.1181 0.9044 0.033 Uiso 1 1 calc GR . . . .
C14 C 0.10513(14) 0.17789(9) 0.84761(14) 0.0123(4) Uani 1 1 d . . . . .
C15 C 0.03895(15) 0.17804(10) 0.77637(14) 0.0146(4) Uani 1 1 d . . . . .
C16 C -0.04531(15) 0.14362(10) 0.78788(15) 0.0173(4) Uani 1 1 d . . . . .
H16 H -0.0909 0.1430 0.7401 0.021 Uiso 1 1 calc R . . . .
C17 C -0.06409(15) 0.11038(10) 0.86715(16) 0.0183(4) Uani 1 1 d . . . . .
C18 C 0.00294(16) 0.11149(11) 0.93692(15) 0.0184(4) Uani 1 1 d . . . . .
H18 H -0.0097 0.0888 0.9914 0.022 Uiso 1 1 calc R . . . .
C19 C 0.08816(15) 0.14515(10) 0.92860(14) 0.0153(4) Uani 1 1 d . . . . .
C20 C 0.05837(16) 0.21406(11) 0.68991(15) 0.0195(4) Uani 1 1 d . . . . .
H20A H 0.1073 0.1905 0.6569 0.029 Uiso 1 1 calc GR . . . .
H20B H 0.0801 0.2590 0.7037 0.029 Uiso 1 1 calc GR . . . .
H20C H 0.0004 0.2161 0.6529 0.029 Uiso 1 1 calc GR . . . .
C21 C -0.15537(17) 0.07336(12) 0.87921(18) 0.0264(5) Uani 1 1 d . . . . .
H21A H -0.1427 0.0258 0.8803 0.040 Uiso 1 1 calc GR . . . .
H21B H -0.1989 0.0836 0.8290 0.040 Uiso 1 1 calc GR . . . .
H21C H -0.1838 0.0866 0.9361 0.040 Uiso 1 1 calc GR . . . .
C22 C 0.15977(17) 0.14533(12) 1.00487(14) 0.0214(4) Uani 1 1 d . . . . .
H22A H 0.2234 0.1430 0.9804 0.032 Uiso 1 1 calc GR . . . .
H22B H 0.1492 0.1071 1.0439 0.032 Uiso 1 1 calc GR . . . .
H22C H 0.1533 0.1860 1.0400 0.032 Uiso 1 1 calc GR . . . .
C23 C 0.25062(14) -0.11397(10) 0.68448(13) 0.0113(4) Uani 1 1 d . . . . .
C24 C 0.17960(16) -0.21809(10) 0.62223(18) 0.0223(5) Uani 1 1 d . . . . .
H24A H 0.1911 -0.2202 0.5567 0.027 Uiso 0.87 1 calc R . P A 1
H24B H 0.1181 -0.2394 0.6336 0.027 Uiso 0.87 1 calc R . P A 1
H24C H 0.1537 -0.2462 0.6705 0.027 Uiso 0.13 1 calc R . P B 2
H24D H 0.1387 -0.2237 0.5679 0.027 Uiso 0.13 1 calc R . P B 2
C26 C 0.34884(16) -0.21614(10) 0.66637(17) 0.0205(4) Uani 1 1 d . . . . .
H26A H 0.3967 -0.2362 0.7074 0.025 Uiso 0.87 1 calc R . P C 1
H26B H 0.3727 -0.2184 0.6042 0.025 Uiso 0.87 1 calc R . P C 1
H26C H 0.3497 -0.2439 0.7213 0.025 Uiso 0.13 1 calc R . P D 2
H26D H 0.4109 -0.2205 0.6375 0.025 Uiso 0.13 1 calc R . P D 2
C27 C 0.08447(14) -0.11784(9) 0.65318(14) 0.0117(4) Uani 1 1 d . . . . .
C28 C 0.03872(15) -0.11207(10) 0.73542(14) 0.0141(4) Uani 1 1 d . . . . .
C29 C -0.04886(15) -0.08020(10) 0.73608(14) 0.0155(4) Uani 1 1 d . . . . .
H29 H -0.0803 -0.0750 0.7916 0.019 Uiso 1 1 calc R . . . .
C30 C -0.09116(14) -0.05584(10) 0.65738(15) 0.0149(4) Uani 1 1 d . . . . .
C31 C -0.04625(15) -0.06566(10) 0.57561(14) 0.0144(4) Uani 1 1 d . . . . .
H31 H -0.0759 -0.0510 0.5212 0.017 Uiso 1 1 calc R . . . .
C32 C 0.04149(15) -0.09663(9) 0.57256(14) 0.0129(4) Uani 1 1 d . . . . .
C33 C 0.08127(15) -0.13774(11) 0.82216(14) 0.0180(4) Uani 1 1 d . . . . .
H33A H 0.1171 -0.1781 0.8101 0.027 Uiso 1 1 calc GR . . . .
H33B H 0.0309 -0.1476 0.8645 0.027 Uiso 1 1 calc GR . . . .
H33C H 0.1235 -0.1043 0.8484 0.027 Uiso 1 1 calc GR . . . .
C34 C -0.18267(16) -0.01784(10) 0.66095(16) 0.0187(4) Uani 1 1 d . . . . .
H34A H -0.2216 -0.0357 0.7092 0.028 Uiso 1 1 calc GR . . . .
H34B H -0.2167 -0.0221 0.6031 0.028 Uiso 1 1 calc GR . . . .
H34C H -0.1692 0.0289 0.6729 0.028 Uiso 1 1 calc GR . . . .
C35 C 0.08987(16) -0.10472(11) 0.48384(15) 0.0193(4) Uani 1 1 d . . . . .
H35A H 0.0519 -0.0837 0.4360 0.029 Uiso 1 1 calc GR . . . .
H35B H 0.0969 -0.1518 0.4704 0.029 Uiso 1 1 calc GR . . . .
H35C H 0.1523 -0.0839 0.4873 0.029 Uiso 1 1 calc GR . . . .
C36 C 0.41118(14) -0.11509(9) 0.73906(14) 0.0125(4) Uani 1 1 d . . . . .
C37 C 0.47685(14) -0.07713(9) 0.69269(14) 0.0131(4) Uani 1 1 d . . . . .
C38 C 0.55182(14) -0.04924(10) 0.74146(15) 0.0148(4) Uani 1 1 d . . . . .
H38 H 0.5964 -0.0228 0.7108 0.018 Uiso 1 1 calc R . . . .
C39 C 0.56322(16) -0.05896(11) 0.83362(15) 0.0183(4) Uani 1 1 d . . . . .
C40 C 0.49689(16) -0.09734(11) 0.87764(15) 0.0209(5) Uani 1 1 d . . . . .
H40 H 0.5039 -0.1043 0.9407 0.025 Uiso 1 1 calc R . . . .
C41 C 0.42083(15) -0.12571(10) 0.83203(15) 0.0164(4) Uani 1 1 d . . . . .
C42 C 0.46787(16) -0.06531(11) 0.59278(15) 0.0206(4) Uani 1 1 d . . . . .
H42A H 0.4118 -0.0383 0.5799 0.031 Uiso 1 1 calc GR . . . .
H42B H 0.4618 -0.1077 0.5614 0.031 Uiso 1 1 calc GR . . . .
H42C H 0.5242 -0.0422 0.5719 0.031 Uiso 1 1 calc GR . . . .
C43 C 0.64544(18) -0.02958(13) 0.88604(18) 0.0282(5) Uani 1 1 d . . . . .
H43A H 0.7022 -0.0560 0.8759 0.042 Uiso 1 1 calc GR . . . .
H43B H 0.6314 -0.0295 0.9505 0.042 Uiso 1 1 calc GR . . . .
H43C H 0.6561 0.0158 0.8658 0.042 Uiso 1 1 calc GR . . . .
C44 C 0.34786(17) -0.16410(12) 0.88321(16) 0.0240(5) Uani 1 1 d . . . . .
H44A H 0.3712 -0.1723 0.9448 0.036 Uiso 1 1 calc GR . . . .
H44B H 0.3358 -0.2064 0.8529 0.036 Uiso 1 1 calc GR . . . .
H44C H 0.2892 -0.1386 0.8852 0.036 Uiso 1 1 calc GR . . . .
B1 B 0.2251(2) 0.01378(12) 0.84887(16) 0.0210(5) Uani 1 1 d . . . . .
B2 B 0.2628(2) 0.05853(12) 0.61893(17) 0.0253(6) Uani 1 1 d . . . . .
H1A H 0.265(2) 0.0682(17) 0.846(2) 0.031(3) Uiso 1 1 d . . . . .
H1B H 0.266(3) -0.0254(17) 0.804(2) 0.031(3) Uiso 1 1 d . . . . .
H1C H 0.154(3) 0.0225(17) 0.807(2) 0.031(3) Uiso 1 1 d . . . . .
H1D H 0.211(2) 0.0047(17) 0.917(2) 0.031(3) Uiso 1 1 d . . . . .
H2C H 0.228(2) 0.0979(17) 0.668(2) 0.031(3) Uiso 1 1 d . . . . .
H2D H 0.227(2) 0.0034(18) 0.625(2) 0.031(3) Uiso 1 1 d . . . . .
H2E H 0.334(2) 0.0543(17) 0.668(2) 0.031(3) Uiso 1 1 d . . . . .
H2F H 0.287(2) 0.0719(17) 0.550(2) 0.031(3) Uiso 1 1 d . . . . .
C25A C 0.25619(19) -0.25437(11) 0.6721(2) 0.0225(6) Uani 0.87 1 d . . P E 1
H25A H 0.2640 -0.2989 0.6457 0.027 Uiso 0.87 1 calc R . P E 1
H25B H 0.2389 -0.2597 0.7360 0.027 Uiso 0.87 1 calc R . P E 1
C25B C 0.2725(11) -0.2403(8) 0.6024(11) 0.016(3) Uiso 0.13 1 d . U P E 2
H25C H 0.2879 -0.2257 0.5407 0.019 Uiso 0.13 1 calc R . P E 2
H25D H 0.2728 -0.2892 0.6027 0.019 Uiso 0.13 1 calc R . P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 Ni2 2.4218(4) . ?
Ni1 C1 1.917(2) . ?
Ni1 B1 2.180(2) . ?
Ni1 B2 2.143(3) . ?
Ni1 H1A 1.46(4) . ?
Ni1 H2C 1.33(4) . ?
Ni1 H2E 1.92(4) . ?
Ni2 C23 1.915(2) . ?
Ni2 B1 2.144(2) . ?
Ni2 B2 2.181(3) . ?
Ni2 H1B 1.35(4) . ?
Ni2 H2D 1.45(3) . ?
N1 C1 1.352(3) . ?
N1 C2 1.471(2) . ?
N1 C5 1.435(3) . ?
N2 C1 1.343(3) . ?
N2 C4 1.474(2) . ?
N2 C14 1.439(3) . ?
N3 C23 1.350(3) . ?
N3 C24 1.475(2) . ?
N3 C27 1.441(3) . ?
N4 C23 1.352(3) . ?
N4 C26 1.471(3) . ?
N4 C36 1.444(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.516(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.515(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.398(3) . ?
C5 C10 1.395(3) . ?
C6 C7 1.391(3) . ?
C6 C11 1.506(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.394(3) . ?
C8 C9 1.391(3) . ?
C8 C12 1.508(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(3) . ?
C10 C13 1.503(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.400(3) . ?
C14 C19 1.397(3) . ?
C15 C16 1.396(3) . ?
C15 C20 1.505(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(3) . ?
C17 C18 1.392(3) . ?
C17 C21 1.508(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.394(3) . ?
C19 C22 1.506(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C24 C25A 1.495(3) . ?
C24 C25B 1.427(16) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
C26 C25A 1.528(3) . ?
C26 C25B 1.507(16) . ?
C27 C28 1.397(3) . ?
C27 C32 1.400(3) . ?
C28 C29 1.399(3) . ?
C28 C33 1.504(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.393(3) . ?
C30 C31 1.395(3) . ?
C30 C34 1.509(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.394(3) . ?
C32 C35 1.504(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.398(3) . ?
C36 C41 1.400(3) . ?
C37 C38 1.394(3) . ?
C37 C42 1.505(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.388(3) . ?
C39 C40 1.392(3) . ?
C39 C43 1.511(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.386(3) . ?
C41 C44 1.510(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
B1 H1A 1.24(4) . ?
B1 H1B 1.20(4) . ?
B1 H1C 1.19(4) . ?
B1 H1D 1.05(4) . ?
B2 H2C 1.19(4) . ?
B2 H2D 1.23(4) . ?
B2 H2E 1.23(3) . ?
B2 H2F 1.11(4) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?

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
Ni2 Ni1 H1A 83.5(14) . . ?
Ni2 Ni1 H2C 79.3(15) . . ?
Ni2 Ni1 H2E 57.0(10) . . ?
C1 Ni1 Ni2 175.85(6) . . ?
C1 Ni1 B1 121.71(9) . . ?
C1 Ni1 B2 126.50(9) . . ?
C1 Ni1 H1A 92.8(14) . . ?
C1 Ni1 H2C 104.7(15) . . ?
C1 Ni1 H2E 123.6(10) . . ?
B1 Ni1 Ni2 55.23(6) . . ?
B1 Ni1 H1A 32.9(14) . . ?
B1 Ni1 H2C 128.7(15) . . ?
B1 Ni1 H2E 103.5(10) . . ?
B2 Ni1 Ni2 56.67(7) . . ?
B2 Ni1 B1 111.79(9) . . ?
B2 Ni1 H1A 137.9(14) . . ?
B2 Ni1 H2C 29.7(15) . . ?
B2 Ni1 H2E 34.7(10) . . ?
H1A Ni1 H2C 162(2) . . ?
H1A Ni1 H2E 113.8(17) . . ?
H2C Ni1 H2E 61.4(18) . . ?
Ni1 Ni2 H1B 78.6(14) . . ?
Ni1 Ni2 H2D 83.5(14) . . ?
C23 Ni2 Ni1 175.33(6) . . ?
C23 Ni2 B1 123.54(9) . . ?
C23 Ni2 B2 124.68(9) . . ?
C23 Ni2 H1B 99.8(14) . . ?
C23 Ni2 H2D 97.9(14) . . ?
B1 Ni2 Ni1 56.64(6) . . ?
B1 Ni2 B2 111.74(9) . . ?
B1 Ni2 H1B 30.6(15) . . ?
B1 Ni2 H2D 135.4(14) . . ?
B2 Ni2 Ni1 55.21(7) . . ?
B2 Ni2 H1B 130.4(15) . . ?
B2 Ni2 H2D 32.3(14) . . ?
H1B Ni2 H2D 162(2) . . ?
C1 N1 C2 125.08(17) . . ?
C1 N1 C5 120.06(16) . . ?
C5 N1 C2 114.85(16) . . ?
C1 N2 C4 126.00(17) . . ?
C1 N2 C14 118.09(16) . . ?
C14 N2 C4 115.91(17) . . ?
C23 N3 C24 124.83(18) . . ?
C23 N3 C27 117.97(16) . . ?
C27 N3 C24 116.82(16) . . ?
C23 N4 C26 125.49(17) . . ?
C23 N4 C36 118.26(16) . . ?
C36 N4 C26 115.69(16) . . ?
N1 C1 Ni1 122.23(15) . . ?
N2 C1 Ni1 121.22(14) . . ?
N2 C1 N1 116.34(17) . . ?
N1 C2 H2A 109.6 . . ?
N1 C2 H2B 109.6 . . ?
N1 C2 C3 110.13(16) . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
C2 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 C2 109.79(18) . . ?
C4 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
N2 C4 C3 110.18(17) . . ?
N2 C4 H4A 109.6 . . ?
N2 C4 H4B 109.6 . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C6 C5 N1 118.29(17) . . ?
C10 C5 N1 120.43(18) . . ?
C10 C5 C6 121.11(19) . . ?
C5 C6 C11 120.28(19) . . ?
C7 C6 C5 118.72(18) . . ?
C7 C6 C11 121.00(19) . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.6(2) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 C12 121.4(2) . . ?
C9 C8 C7 118.2(2) . . ?
C9 C8 C12 120.4(2) . . ?
C8 C9 H9 119.0 . . ?
C8 C9 C10 121.97(18) . . ?
C10 C9 H9 119.0 . . ?
C5 C10 C13 121.77(19) . . ?
C9 C10 C5 118.39(18) . . ?
C9 C10 C13 119.84(18) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 N2 118.65(18) . . ?
C19 C14 N2 119.56(18) . . ?
C19 C14 C15 121.78(19) . . ?
C14 C15 C20 120.92(19) . . ?
C16 C15 C14 118.0(2) . . ?
C16 C15 C20 121.11(19) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.67(19) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 C18 119.0(2) . . ?
C16 C17 C21 121.4(2) . . ?
C18 C17 C21 119.6(2) . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.5(2) . . ?
C19 C18 H18 119.3 . . ?
C14 C19 C22 121.38(19) . . ?
C18 C19 C14 118.13(19) . . ?
C18 C19 C22 120.5(2) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 Ni2 123.50(15) . . ?
N3 C23 N4 116.54(18) . . ?
N4 C23 Ni2 119.87(14) . . ?
N3 C24 H24A 109.5 . . ?
N3 C24 H24B 109.5 . . ?
N3 C24 H24C 108.9 . . ?
N3 C24 H24D 108.9 . . ?
N3 C24 C25A 110.66(18) . . ?
H24A C24 H24B 108.1 . . ?
H24C C24 H24D 107.7 . . ?
C25A C24 H24A 109.5 . . ?
C25A C24 H24B 109.5 . . ?
C25B C24 N3 113.3(7) . . ?
C25B C24 H24C 108.9 . . ?
C25B C24 H24D 108.9 . . ?
N4 C26 H26A 109.7 . . ?
N4 C26 H26B 109.7 . . ?
N4 C26 H26C 109.4 . . ?
N4 C26 H26D 109.4 . . ?
N4 C26 C25A 109.80(18) . . ?
N4 C26 C25B 111.3(6) . . ?
H26A C26 H26B 108.2 . . ?
H26C C26 H26D 108.0 . . ?
C25A C26 H26A 109.7 . . ?
C25A C26 H26B 109.7 . . ?
C25B C26 H26C 109.4 . . ?
C25B C26 H26D 109.4 . . ?
C28 C27 N3 119.19(18) . . ?
C28 C27 C32 121.27(19) . . ?
C32 C27 N3 119.50(18) . . ?
C27 C28 C29 118.10(19) . . ?
C27 C28 C33 122.23(19) . . ?
C29 C28 C33 119.66(19) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 C28 121.7(2) . . ?
C30 C29 H29 119.2 . . ?
C29 C30 C31 118.85(19) . . ?
C29 C30 C34 120.5(2) . . ?
C31 C30 C34 120.64(19) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 120.96(19) . . ?
C32 C31 H31 119.5 . . ?
C27 C32 C35 121.09(19) . . ?
C31 C32 C27 118.96(19) . . ?
C31 C32 C35 119.93(19) . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 N4 120.83(18) . . ?
C37 C36 C41 121.04(18) . . ?
C41 C36 N4 118.08(18) . . ?
C36 C37 C42 121.85(18) . . ?
C38 C37 C36 118.38(19) . . ?
C38 C37 C42 119.77(19) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 C37 121.8(2) . . ?
C39 C38 H38 119.1 . . ?
C38 C39 C40 118.3(2) . . ?
C38 C39 C43 121.7(2) . . ?
C40 C39 C43 120.0(2) . . ?
C39 C40 H40 119.1 . . ?
C41 C40 C39 121.9(2) . . ?
C41 C40 H40 119.1 . . ?
C36 C41 C44 121.30(19) . . ?
C40 C41 C36 118.5(2) . . ?
C40 C41 C44 120.1(2) . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Ni1 B1 H1A 39.8(16) . . ?
Ni1 B1 H1B 92.3(17) . . ?
Ni1 B1 H1C 73.3(17) . . ?
Ni1 B1 H1D 142.0(19) . . ?
Ni2 B1 Ni1 68.13(7) . . ?
Ni2 B1 H1A 101.5(16) . . ?
Ni2 B1 H1B 35.0(17) . . ?
Ni2 B1 H1C 72.2(17) . . ?
Ni2 B1 H1D 149.9(19) . . ?
H1A B1 H1B 110(2) . . ?
H1A B1 H1C 104(2) . . ?
H1A B1 H1D 107(2) . . ?
H1B B1 H1C 103(2) . . ?
H1B B1 H1D 122(3) . . ?
H1C B1 H1D 110(3) . . ?
Ni1 B2 Ni2 68.12(8) . . ?
Ni1 B2 H2C 33.5(17) . . ?
Ni1 B2 H2D 101.7(16) . . ?
Ni1 B2 H2E 62.7(16) . . ?
Ni1 B2 H2F 143.8(18) . . ?
Ni2 B2 H2C 92.9(17) . . ?
Ni2 B2 H2D 39.1(16) . . ?
Ni2 B2 H2E 70.5(16) . . ?
Ni2 B2 H2F 145.0(18) . . ?
H2C B2 H2D 113(2) . . ?
H2C B2 H2E 92(2) . . ?
H2C B2 H2F 122(2) . . ?
H2D B2 H2E 103(2) . . ?
H2D B2 H2F 115(2) . . ?
H2E B2 H2F 107(2) . . ?
C24 C25A C26 109.9(2) . . ?
C24 C25A H25A 109.7 . . ?
C24 C25A H25B 109.7 . . ?
C26 C25A H25A 109.7 . . ?
C26 C25A H25B 109.7 . . ?
H25A C25A H25B 108.2 . . ?
C24 C25B C26 115.0(11) . . ?
C24 C25B H25C 108.5 . . ?
C24 C25B H25D 108.5 . . ?
C26 C25B H25C 108.5 . . ?
C26 C25B H25D 108.5 . . ?
H25C C25B H25D 107.5 . . ?

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
N1 C2 C3 C4 51.0(2) . . . . ?
N1 C5 C6 C7 173.53(18) . . . . ?
N1 C5 C6 C11 -7.1(3) . . . . ?
N1 C5 C10 C9 -174.05(17) . . . . ?
N1 C5 C10 C13 5.2(3) . . . . ?
N2 C14 C15 C16 -179.42(17) . . . . ?
N2 C14 C15 C20 0.8(3) . . . . ?
N2 C14 C19 C18 179.38(18) . . . . ?
N2 C14 C19 C22 -1.2(3) . . . . ?
N3 C24 C25A C26 -50.8(3) . . . . ?
N3 C24 C25B C26 40.4(12) . . . . ?
N3 C27 C28 C29 177.89(17) . . . . ?
N3 C27 C28 C33 -1.0(3) . . . . ?
N3 C27 C32 C31 -178.46(17) . . . . ?
N3 C27 C32 C35 -0.5(3) . . . . ?
N4 C26 C25A C24 50.1(3) . . . . ?
N4 C26 C25B C24 -40.0(12) . . . . ?
N4 C36 C37 C38 -178.23(17) . . . . ?
N4 C36 C37 C42 2.4(3) . . . . ?
N4 C36 C41 C40 177.89(19) . . . . ?
N4 C36 C41 C44 -5.3(3) . . . . ?
C1 N1 C2 C3 -28.1(3) . . . . ?
C1 N1 C5 C6 96.7(2) . . . . ?
C1 N1 C5 C10 -88.0(2) . . . . ?
C1 N2 C4 C3 24.1(3) . . . . ?
C1 N2 C14 C15 -83.1(2) . . . . ?
C1 N2 C14 C19 98.2(2) . . . . ?
C2 N1 C1 Ni1 -173.84(15) . . . . ?
C2 N1 C1 N2 1.0(3) . . . . ?
C2 N1 C5 C6 -82.5(2) . . . . ?
C2 N1 C5 C10 92.9(2) . . . . ?
C2 C3 C4 N2 -49.0(2) . . . . ?
C4 N2 C1 Ni1 176.08(15) . . . . ?
C4 N2 C1 N1 1.2(3) . . . . ?
C4 N2 C14 C15 96.3(2) . . . . ?
C4 N2 C14 C19 -82.5(2) . . . . ?
C5 N1 C1 Ni1 7.1(2) . . . . ?
C5 N1 C1 N2 -178.06(16) . . . . ?
C5 N1 C2 C3 150.93(18) . . . . ?
C5 C6 C7 C8 0.6(3) . . . . ?
C6 C5 C10 C9 1.2(3) . . . . ?
C6 C5 C10 C13 -179.60(18) . . . . ?
C6 C7 C8 C9 1.2(3) . . . . ?
C6 C7 C8 C12 -178.0(2) . . . . ?
C7 C8 C9 C10 -1.9(3) . . . . ?
C8 C9 C10 C5 0.7(3) . . . . ?
C8 C9 C10 C13 -178.53(19) . . . . ?
C10 C5 C6 C7 -1.8(3) . . . . ?
C10 C5 C6 C11 177.57(19) . . . . ?
C11 C6 C7 C8 -178.8(2) . . . . ?
C12 C8 C9 C10 177.4(2) . . . . ?
C14 N2 C1 Ni1 -4.6(2) . . . . ?
C14 N2 C1 N1 -179.48(17) . . . . ?
C14 N2 C4 C3 -155.20(18) . . . . ?
C14 C15 C16 C17 0.3(3) . . . . ?
C15 C14 C19 C18 0.6(3) . . . . ?
C15 C14 C19 C22 -179.95(19) . . . . ?
C15 C16 C17 C18 0.0(3) . . . . ?
C15 C16 C17 C21 179.9(2) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
C17 C18 C19 C14 -0.3(3) . . . . ?
C17 C18 C19 C22 -179.7(2) . . . . ?
C19 C14 C15 C16 -0.7(3) . . . . ?
C19 C14 C15 C20 179.55(19) . . . . ?
C20 C15 C16 C17 -179.9(2) . . . . ?
C21 C17 C18 C19 -179.9(2) . . . . ?
C23 N3 C24 C25A 27.2(3) . . . . ?
C23 N3 C24 C25B -20.7(8) . . . . ?
C23 N3 C27 C28 -73.5(2) . . . . ?
C23 N3 C27 C32 108.8(2) . . . . ?
C23 N4 C26 C25A -25.7(3) . . . . ?
C23 N4 C26 C25B 19.8(7) . . . . ?
C23 N4 C36 C37 -92.6(2) . . . . ?
C23 N4 C36 C41 89.9(2) . . . . ?
C24 N3 C23 Ni2 176.15(17) . . . . ?
C24 N3 C23 N4 -0.3(3) . . . . ?
C24 N3 C27 C28 99.8(2) . . . . ?
C24 N3 C27 C32 -78.0(2) . . . . ?
C26 N4 C23 Ni2 -176.62(17) . . . . ?
C26 N4 C23 N3 0.0(3) . . . . ?
C26 N4 C36 C37 95.5(2) . . . . ?
C26 N4 C36 C41 -81.9(2) . . . . ?
C27 N3 C23 Ni2 -11.2(3) . . . . ?
C27 N3 C23 N4 172.30(17) . . . . ?
C27 N3 C24 C25A -145.6(2) . . . . ?
C27 N3 C24 C25B 166.6(7) . . . . ?
C27 C28 C29 C30 1.3(3) . . . . ?
C28 C27 C32 C31 3.8(3) . . . . ?
C28 C27 C32 C35 -178.24(18) . . . . ?
C28 C29 C30 C31 2.3(3) . . . . ?
C28 C29 C30 C34 -176.06(19) . . . . ?
C29 C30 C31 C32 -2.9(3) . . . . ?
C30 C31 C32 C27 -0.1(3) . . . . ?
C30 C31 C32 C35 -178.07(18) . . . . ?
C32 C27 C28 C29 -4.4(3) . . . . ?
C32 C27 C28 C33 176.69(18) . . . . ?
C33 C28 C29 C30 -179.76(18) . . . . ?
C34 C30 C31 C32 175.46(18) . . . . ?
C36 N4 C23 Ni2 12.4(3) . . . . ?
C36 N4 C23 N3 -170.99(18) . . . . ?
C36 N4 C26 C25A 145.5(2) . . . . ?
C36 N4 C26 C25B -169.0(7) . . . . ?
C36 C37 C38 C39 0.9(3) . . . . ?
C37 C36 C41 C40 0.4(3) . . . . ?
C37 C36 C41 C44 177.2(2) . . . . ?
C37 C38 C39 C40 -0.5(3) . . . . ?
C37 C38 C39 C43 179.0(2) . . . . ?
C38 C39 C40 C41 0.1(3) . . . . ?
C39 C40 C41 C36 0.0(3) . . . . ?
C39 C40 C41 C44 -176.9(2) . . . . ?
C41 C36 C37 C38 -0.8(3) . . . . ?
C41 C36 C37 C42 179.82(19) . . . . ?
C42 C37 C38 C39 -179.7(2) . . . . ?
C43 C39 C40 C41 -179.4(2) . . . . ?
C25A C24 C25B C26 -55.8(8) . . . . ?
C25A C26 C25B C24 56.5(9) . . . . ?
C25B C24 C25A C26 51.8(9) . . . . ?
C25B C26 C25A C24 -50.1(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_h13mkw10
_database_code_depnum_ccdc_archive 'CCDC 1578643'
_audit_update_record             
;
2017-10-07 deposited with the CCDC.
2017-12-04 downloaded from the CCDC.
;
_audit_creation_date             2017-10-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C44 H51 N2 Ni O P, F6 P'
_chemical_formula_sum            'C44 H51 F6 N2 Ni O P2'
_chemical_formula_weight         858.52
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'
Ni Ni 0.3393 1.1124 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.4270(2)
_cell_length_b                   14.7000(3)
_cell_length_c                   12.8660(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.368(1)
_cell_angle_gamma                90
_cell_volume                     2093.59(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    27274
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_shelx_estimated_absorpt_T_max   0.889
_shelx_estimated_absorpt_T_min   0.795
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  0.836
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             898
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31031
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.593
_diffrn_reflns_theta_min         4.334
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.927
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                8514
_reflns_number_total             9369
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.102(11)
_refine_ls_extinction_coef       0.0098(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         9369
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0451P)²+0.5398P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0815
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.898(11)
 0.102(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C2(H2A,H2B), C44(H44A,H44B), C41(H41A,H41B),
 C43(H43A,H43B), C42(H42A,H42B)
3.b Aromatic/amide H refined with riding coordinates:
 C30(H30), C33(H33), C28(H28), C40(H40), C34(H34), C24(H24), C39(H39), C9(H9),
 C36(H36), C37(H37), C7(H7), C25(H25), C31(H31), C16(H16), C38(H38), C18(H18),
 C27(H27), C32(H32), C26(H26)
3.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C13(H13A,H13B,H13C), C22(H22A,H22B,H22C), C12(H12A,H12B,
 H12C), C11(H11A,H11B,H11C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.86885(3) 0.04386(2) 0.72708(3) 0.02571(11) Uani 1 1 d . . . . .
P1 P 1.00669(6) 0.05056(6) 0.63247(5) 0.02285(15) Uani 1 1 d . . . . .
P2 P 0.45672(8) 0.14327(7) 0.12158(7) 0.0361(2) Uani 1 1 d . . . . .
N1 N 0.8234(2) -0.05775(17) 0.90072(19) 0.0247(5) Uani 1 1 d . . . . .
N2 N 0.6471(2) -0.00034(18) 0.79541(19) 0.0251(5) Uani 1 1 d . . . . .
F4 F 0.4214(2) 0.08769(16) 0.01168(17) 0.0481(5) Uani 1 1 d . . . . .
F3 F 0.59492(18) 0.14255(17) 0.11900(18) 0.0488(5) Uani 1 1 d . . . . .
O1 O 0.8172(2) 0.18101(15) 0.71736(19) 0.0366(5) Uani 1 1 d . . . . .
C14 C 0.5787(2) 0.0421(2) 0.6985(2) 0.0251(5) Uani 1 1 d . . . . .
C1 C 0.7672(3) -0.00931(19) 0.8145(2) 0.0238(6) Uani 1 1 d . . . . .
C29 C 1.1096(3) -0.0458(2) 0.6460(2) 0.0251(6) Uani 1 1 d . . . . .
F1 F 0.4403(2) 0.23608(16) 0.0530(2) 0.0624(7) Uani 1 1 d . . . . .
C15 C 0.5246(3) 0.1268(2) 0.7053(2) 0.0284(6) Uani 1 1 d . . . . .
C5 C 0.9503(3) -0.0776(2) 0.9164(2) 0.0247(6) Uani 1 1 d . . . . .
C30 C 1.2333(3) -0.0381(2) 0.6554(3) 0.0303(6) Uani 1 1 d . . . . .
H30 H 1.2697 0.0202 0.6580 0.036 Uiso 1 1 calc R . . . .
C33 C 1.1290(3) -0.2090(2) 0.6477(3) 0.0321(7) Uani 1 1 d . . . . .
H33 H 1.0928 -0.2674 0.6447 0.039 Uiso 1 1 calc R . . . .
C28 C 1.1780(3) 0.1542(2) 0.7732(2) 0.0304(6) Uani 1 1 d . . . . .
H28 H 1.1835 0.1034 0.8199 0.036 Uiso 1 1 calc R . . . .
C23 C 1.1032(3) 0.1498(2) 0.6685(2) 0.0241(6) Uani 1 1 d . . . . .
C20 C 0.5495(3) 0.1782(2) 0.8098(3) 0.0355(7) Uani 1 1 d . . . . .
H20A H 0.5212 0.2411 0.7963 0.053 Uiso 1 1 calc GR . . . .
H20B H 0.6365 0.1781 0.8429 0.053 Uiso 1 1 calc GR . . . .
H20C H 0.5069 0.1489 0.8582 0.053 Uiso 1 1 calc GR . . . .
F5 F 0.3183(2) 0.1448(2) 0.1238(2) 0.0740(9) Uani 1 1 d . . . . .
C40 C 1.0239(3) 0.0509(3) 0.4175(2) 0.0291(6) Uani 1 1 d . . . . .
H40 H 1.1090 0.0496 0.4456 0.035 Uiso 1 1 calc R . . . .
C19 C 0.5602(3) -0.0041(2) 0.6007(2) 0.0291(6) Uani 1 1 d . . . . .
C6 C 1.0365(3) -0.0161(2) 0.9730(2) 0.0290(6) Uani 1 1 d . . . . .
C35 C 0.9482(2) 0.0541(2) 0.4870(2) 0.0246(6) Uani 1 1 d . . . . .
C34 C 1.0588(3) -0.1318(2) 0.6421(2) 0.0300(7) Uani 1 1 d . . . . .
H34 H 0.9745 -0.1378 0.6356 0.036 Uiso 1 1 calc R . . . .
C24 C 1.0963(3) 0.2255(2) 0.6021(3) 0.0309(7) Uani 1 1 d . . . . .
H24 H 1.0464 0.2235 0.5311 0.037 Uiso 1 1 calc R . . . .
F6 F 0.4750(2) 0.0509(3) 0.1865(2) 0.0846(9) Uani 1 1 d . . . . .
C39 C 0.9760(3) 0.0496(3) 0.3077(2) 0.0361(7) Uani 1 1 d . . . . .
H39 H 1.0282 0.0477 0.2607 0.043 Uiso 1 1 calc R . . . .
C9 C 1.1072(3) -0.1811(2) 0.9034(3) 0.0324(7) Uani 1 1 d . . . . .
H9 H 1.1316 -0.2381 0.8809 0.039 Uiso 1 1 calc R . . . .
C8 C 1.1947(3) -0.1211(2) 0.9577(3) 0.0339(7) Uani 1 1 d . . . . .
C36 C 0.8229(3) 0.0550(2) 0.4445(2) 0.0285(6) Uani 1 1 d . . . . .
H36 H 0.7703 0.0562 0.4913 0.034 Uiso 1 1 calc R . . . .
C13 C 0.8922(3) -0.2251(2) 0.8163(3) 0.0373(7) Uani 1 1 d . . . . .
H13A H 0.8428 -0.2498 0.8620 0.056 Uiso 1 1 calc GR . . . .
H13B H 0.9332 -0.2750 0.7893 0.056 Uiso 1 1 calc GR . . . .
H13C H 0.8402 -0.1924 0.7558 0.056 Uiso 1 1 calc GR . . . .
C37 C 0.7754(3) 0.0541(2) 0.3340(2) 0.0354(7) Uani 1 1 d . . . . .
H37 H 0.6903 0.0555 0.3053 0.042 Uiso 1 1 calc R . . . .
F2 F 0.4911(3) 0.2013(3) 0.2293(2) 0.0885(11) Uani 1 1 d . . . . .
C7 C 1.1574(3) -0.0384(2) 0.9911(2) 0.0344(7) Uani 1 1 d . . . . .
H7 H 1.2165 0.0039 1.0273 0.041 Uiso 1 1 calc R . . . .
C3 C 0.6501(3) -0.0460(3) 0.9782(2) 0.0323(7) Uani 1 1 d . . . . .
H3A H 0.6047 -0.0770 1.0243 0.039 Uiso 1 1 calc R . . . .
H3B H 0.6691 0.0166 1.0057 0.039 Uiso 1 1 calc R . . . .
C25 C 1.1616(4) 0.3038(2) 0.6386(3) 0.0377(8) Uani 1 1 d . . . . .
H25 H 1.1559 0.3550 0.5926 0.045 Uiso 1 1 calc R . . . .
C4 C 0.5750(3) -0.0430(2) 0.8640(2) 0.0299(6) Uani 1 1 d . . . . .
H4A H 0.5511 -0.1054 0.8384 0.036 Uiso 1 1 calc R . . . .
H4B H 0.5006 -0.0071 0.8601 0.036 Uiso 1 1 calc R . . . .
C31 C 1.3034(3) -0.1161(2) 0.6609(3) 0.0354(7) Uani 1 1 d . . . . .
H31 H 1.3876 -0.1107 0.6671 0.042 Uiso 1 1 calc R . . . .
C16 C 0.4480(3) 0.1621(2) 0.6133(3) 0.0308(7) Uani 1 1 d . . . . .
H16 H 0.4090 0.2186 0.6177 0.037 Uiso 1 1 calc R . . . .
C22 C 0.6164(3) -0.0958(2) 0.5921(3) 0.0372(7) Uani 1 1 d . . . . .
H22A H 0.7025 -0.0881 0.5958 0.056 Uiso 1 1 calc GR . . . .
H22B H 0.5763 -0.1242 0.5236 0.056 Uiso 1 1 calc GR . . . .
H22C H 0.6069 -0.1347 0.6513 0.056 Uiso 1 1 calc GR . . . .
C12 C 1.3276(3) -0.1439(3) 0.9779(3) 0.0477(9) Uani 1 1 d . . . . .
H12A H 1.3529 -0.1380 0.9108 0.072 Uiso 1 1 calc GR . . . .
H12B H 1.3412 -0.2064 1.0045 0.072 Uiso 1 1 calc GR . . . .
H12C H 1.3746 -0.1019 1.0314 0.072 Uiso 1 1 calc GR . . . .
C11 C 0.9992(3) 0.0743(3) 1.0110(3) 0.0420(8) Uani 1 1 d . . . . .
H11A H 1.0683 0.1017 1.0621 0.063 Uiso 1 1 calc GR . . . .
H11B H 0.9333 0.0647 1.0462 0.063 Uiso 1 1 calc GR . . . .
H11C H 0.9718 0.1150 0.9495 0.063 Uiso 1 1 calc GR . . . .
C38 C 0.8515(3) 0.0510(3) 0.2660(2) 0.0391(7) Uani 1 1 d . . . . .
H38 H 0.8188 0.0499 0.1905 0.047 Uiso 1 1 calc R . . . .
C17 C 0.4262(3) 0.1179(2) 0.5150(2) 0.0319(7) Uani 1 1 d . . . . .
C21 C 0.3396(3) 0.1564(3) 0.4165(3) 0.0405(8) Uani 1 1 d . . . . .
H21A H 0.3824 0.1997 0.3813 0.061 Uiso 1 1 calc GR . . . .
H21B H 0.2733 0.1876 0.4376 0.061 Uiso 1 1 calc GR . . . .
H21C H 0.3070 0.1069 0.3667 0.061 Uiso 1 1 calc GR . . . .
C2 C 0.7654(3) -0.0971(2) 0.9811(2) 0.0316(7) Uani 1 1 d . . . . .
H2A H 0.8207 -0.0925 1.0536 0.038 Uiso 1 1 calc R . . . .
H2B H 0.7473 -0.1622 0.9651 0.038 Uiso 1 1 calc R . . . .
C18 C 0.4844(3) 0.0359(3) 0.5099(2) 0.0319(6) Uani 1 1 d . . . . .
H18 H 0.4725 0.0059 0.4427 0.038 Uiso 1 1 calc R . . . .
C27 C 1.2434(3) 0.2322(2) 0.8086(3) 0.0355(7) Uani 1 1 d . . . . .
H27 H 1.2947 0.2342 0.8791 0.043 Uiso 1 1 calc R . . . .
C32 C 1.2520(3) -0.2014(2) 0.6577(3) 0.0338(7) Uani 1 1 d . . . . .
H32 H 1.3006 -0.2544 0.6622 0.041 Uiso 1 1 calc R . . . .
C44 C 0.7634(4) 0.2271(2) 0.6183(3) 0.0398(8) Uani 1 1 d . . . . .
H44A H 0.6859 0.1982 0.5817 0.048 Uiso 1 1 calc R . . . .
H44B H 0.8182 0.2258 0.5695 0.048 Uiso 1 1 calc R . . . .
C10 C 0.9849(3) -0.1605(2) 0.8808(2) 0.0287(6) Uani 1 1 d . . . . .
C41 C 0.8752(4) 0.2475(3) 0.7971(3) 0.0462(9) Uani 1 1 d . . . . .
H41A H 0.9632 0.2361 0.8206 0.055 Uiso 1 1 calc R . . . .
H41B H 0.8409 0.2449 0.8606 0.055 Uiso 1 1 calc R . . . .
C26 C 1.2351(3) 0.3073(2) 0.7423(3) 0.0372(7) Uani 1 1 d . . . . .
H26 H 1.2793 0.3609 0.7675 0.045 Uiso 1 1 calc R . . . .
C43 C 0.7435(6) 0.3232(3) 0.6503(4) 0.0703(15) Uani 1 1 d . . . . .
H43A H 0.7421 0.3662 0.5908 0.084 Uiso 1 1 calc R . . . .
H43B H 0.6671 0.3288 0.6729 0.084 Uiso 1 1 calc R . . . .
C42 C 0.8501(6) 0.3394(3) 0.7419(4) 0.0776(17) Uani 1 1 d . . . . .
H42A H 0.8317 0.3857 0.7914 0.093 Uiso 1 1 calc R . . . .
H42B H 0.9204 0.3601 0.7161 0.093 Uiso 1 1 calc R . . . .


_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 P1 2.2190(7) . ?
Ni1 O1 2.096(2) . ?
Ni1 C1 1.968(3) . ?
P1 C29 1.821(3) . ?
P1 C23 1.818(3) . ?
P1 C35 1.826(3) . ?
P2 F4 1.596(2) . ?
P2 F3 1.588(2) . ?
P2 F1 1.610(3) . ?
P2 F5 1.588(2) . ?
P2 F6 1.581(3) . ?
P2 F2 1.591(3) . ?
N1 C1 1.340(4) . ?
N1 C5 1.444(4) . ?
N1 C2 1.478(4) . ?
N2 C14 1.439(3) . ?
N2 C1 1.340(4) . ?
N2 C4 1.487(4) . ?
O1 C44 1.440(4) . ?
O1 C41 1.453(5) . ?
C14 C15 1.402(5) . ?
C14 C19 1.399(4) . ?
C29 C30 1.393(4) . ?
C29 C34 1.388(4) . ?
C15 C20 1.507(4) . ?
C15 C16 1.387(4) . ?
C5 C6 1.400(4) . ?
C5 C10 1.393(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.390(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.381(5) . ?
C33 C32 1.383(5) . ?
C28 H28 0.9500 . ?
C28 C23 1.406(4) . ?
C28 C27 1.383(5) . ?
C23 C24 1.393(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C35 1.391(4) . ?
C40 C39 1.382(4) . ?
C19 C22 1.509(5) . ?
C19 C18 1.399(4) . ?
C6 C7 1.382(5) . ?
C6 C11 1.514(5) . ?
C35 C36 1.400(4) . ?
C34 H34 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.389(5) . ?
C39 H39 0.9500 . ?
C39 C38 1.390(5) . ?
C9 H9 0.9500 . ?
C9 C8 1.386(5) . ?
C9 C10 1.388(4) . ?
C8 C7 1.392(5) . ?
C8 C12 1.512(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.391(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C10 1.509(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.379(5) . ?
C7 H7 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.507(4) . ?
C3 C2 1.508(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.390(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C31 H31 0.9500 . ?
C31 C32 1.381(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C38 H38 0.9500 . ?
C17 C21 1.511(4) . ?
C17 C18 1.386(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C18 H18 0.9500 . ?
C27 H27 0.9500 . ?
C27 C26 1.384(5) . ?
C32 H32 0.9500 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C43 1.505(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.520(7) . ?
C26 H26 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C42 1.489(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?

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
O1 Ni1 P1 98.75(7) . . ?
C1 Ni1 P1 158.59(9) . . ?
C1 Ni1 O1 102.65(11) . . ?
C29 P1 Ni1 116.27(10) . . ?
C29 P1 C35 100.56(14) . . ?
C23 P1 Ni1 111.35(10) . . ?
C23 P1 C29 105.24(13) . . ?
C23 P1 C35 106.46(14) . . ?
C35 P1 Ni1 115.75(9) . . ?
F4 P2 F1 88.78(14) . . ?
F3 P2 F4 90.70(13) . . ?
F3 P2 F1 88.59(14) . . ?
F3 P2 F5 179.55(18) . . ?
F3 P2 F2 89.40(14) . . ?
F5 P2 F4 89.35(13) . . ?
F5 P2 F1 90.96(17) . . ?
F5 P2 F2 90.53(14) . . ?
F6 P2 F4 89.97(16) . . ?
F6 P2 F3 90.21(14) . . ?
F6 P2 F1 178.25(19) . . ?
F6 P2 F5 90.24(17) . . ?
F6 P2 F2 91.7(2) . . ?
F2 P2 F4 178.4(2) . . ?
F2 P2 F1 89.59(19) . . ?
C1 N1 C5 118.8(2) . . ?
C1 N1 C2 125.5(2) . . ?
C5 N1 C2 115.7(2) . . ?
C14 N2 C4 115.8(2) . . ?
C1 N2 C14 120.9(2) . . ?
C1 N2 C4 122.9(2) . . ?
C44 O1 Ni1 123.9(2) . . ?
C44 O1 C41 109.2(3) . . ?
C41 O1 Ni1 122.2(2) . . ?
C15 C14 N2 118.9(3) . . ?
C19 C14 N2 119.8(3) . . ?
C19 C14 C15 121.1(3) . . ?
N1 C1 Ni1 117.0(2) . . ?
N2 C1 Ni1 125.4(2) . . ?
N2 C1 N1 117.6(2) . . ?
C30 C29 P1 124.2(2) . . ?
C34 C29 P1 116.8(2) . . ?
C34 C29 C30 118.9(3) . . ?
C14 C15 C20 120.9(3) . . ?
C16 C15 C14 118.3(3) . . ?
C16 C15 C20 120.9(3) . . ?
C6 C5 N1 119.7(3) . . ?
C10 C5 N1 119.2(3) . . ?
C10 C5 C6 121.0(3) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.8(3) . . ?
C31 C30 H30 120.1 . . ?
C34 C33 H33 119.9 . . ?
C34 C33 C32 120.2(3) . . ?
C32 C33 H33 119.9 . . ?
C23 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C23 120.3(3) . . ?
C28 C23 P1 117.9(2) . . ?
C24 C23 P1 123.1(2) . . ?
C24 C23 C28 118.6(3) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C35 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C35 120.3(3) . . ?
C14 C19 C22 121.8(3) . . ?
C14 C19 C18 118.1(3) . . ?
C18 C19 C22 120.1(3) . . ?
C5 C6 C11 121.1(3) . . ?
C7 C6 C5 118.7(3) . . ?
C7 C6 C11 120.2(3) . . ?
C40 C35 P1 122.0(2) . . ?
C40 C35 C36 119.3(2) . . ?
C36 C35 P1 118.6(2) . . ?
C29 C34 H34 119.5 . . ?
C33 C34 C29 120.9(3) . . ?
C33 C34 H34 119.5 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.8(3) . . ?
C25 C24 H24 119.6 . . ?
C40 C39 H39 119.9 . . ?
C40 C39 C38 120.1(3) . . ?
C38 C39 H39 119.9 . . ?
C8 C9 H9 119.0 . . ?
C8 C9 C10 122.0(3) . . ?
C10 C9 H9 119.0 . . ?
C9 C8 C7 118.3(3) . . ?
C9 C8 C12 120.9(3) . . ?
C7 C8 C12 120.8(3) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.1(3) . . ?
C37 C36 H36 120.0 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.1(3) . . ?
C38 C37 H37 120.0 . . ?
C6 C7 C8 121.6(3) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
H3A C3 H3B 108.3 . . ?
C4 C3 H3A 109.9 . . ?
C4 C3 H3B 109.9 . . ?
C4 C3 C2 108.8(3) . . ?
C2 C3 H3A 109.9 . . ?
C2 C3 H3B 109.9 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
N2 C4 C3 109.0(2) . . ?
N2 C4 H4A 109.9 . . ?
N2 C4 H4B 109.9 . . ?
C3 C4 H4A 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.8(3) . . ?
C32 C31 H31 119.6 . . ?
C15 C16 H16 118.8 . . ?
C15 C16 C17 122.3(3) . . ?
C17 C16 H16 118.8 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C39 C38 H38 119.9 . . ?
C37 C38 C39 120.1(3) . . ?
C37 C38 H38 119.9 . . ?
C16 C17 C21 121.4(3) . . ?
C18 C17 C16 118.1(3) . . ?
C18 C17 C21 120.6(3) . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C2 C3 109.2(3) . . ?
N1 C2 H2A 109.8 . . ?
N1 C2 H2B 109.8 . . ?
C3 C2 H2A 109.8 . . ?
C3 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
C19 C18 H18 119.0 . . ?
C17 C18 C19 122.1(3) . . ?
C17 C18 H18 119.0 . . ?
C28 C27 H27 119.7 . . ?
C28 C27 C26 120.6(3) . . ?
C26 C27 H27 119.7 . . ?
C33 C32 H32 120.3 . . ?
C31 C32 C33 119.3(3) . . ?
C31 C32 H32 120.3 . . ?
O1 C44 H44A 110.7 . . ?
O1 C44 H44B 110.7 . . ?
O1 C44 C43 105.0(3) . . ?
H44A C44 H44B 108.8 . . ?
C43 C44 H44A 110.7 . . ?
C43 C44 H44B 110.7 . . ?
C5 C10 C13 120.9(3) . . ?
C9 C10 C5 118.4(3) . . ?
C9 C10 C13 120.7(3) . . ?
O1 C41 H41A 110.6 . . ?
O1 C41 H41B 110.6 . . ?
O1 C41 C42 105.5(3) . . ?
H41A C41 H41B 108.8 . . ?
C42 C41 H41A 110.6 . . ?
C42 C41 H41B 110.6 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.7(3) . . ?
C27 C26 H26 120.2 . . ?
C44 C43 H43A 111.3 . . ?
C44 C43 H43B 111.3 . . ?
H43A C43 H43B 109.2 . . ?
C42 C43 C44 102.5(4) . . ?
C42 C43 H43A 111.3 . . ?
C42 C43 H43B 111.3 . . ?
C41 C42 H42A 110.9 . . ?
C41 C42 H42B 110.9 . . ?
C43 C42 C41 104.5(4) . . ?
C43 C42 H42A 110.9 . . ?
C43 C42 H42B 110.9 . . ?
H42A C42 H42B 108.9 . . ?

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
Ni1 P1 C29 C30 -137.9(2) . . . . ?
Ni1 P1 C29 C34 44.8(3) . . . . ?
Ni1 P1 C23 C28 65.0(2) . . . . ?
Ni1 P1 C23 C24 -107.4(3) . . . . ?
Ni1 P1 C35 C40 -174.7(2) . . . . ?
Ni1 P1 C35 C36 1.8(3) . . . . ?
Ni1 O1 C44 C43 -179.4(3) . . . . ?
Ni1 O1 C41 C42 158.4(3) . . . . ?
P1 C29 C30 C31 -177.4(3) . . . . ?
P1 C29 C34 C33 177.6(2) . . . . ?
P1 C23 C24 C25 172.1(3) . . . . ?
P1 C35 C36 C37 -177.5(3) . . . . ?
N1 C5 C6 C7 177.2(3) . . . . ?
N1 C5 C6 C11 -4.6(4) . . . . ?
N1 C5 C10 C9 -175.5(3) . . . . ?
N1 C5 C10 C13 6.4(4) . . . . ?
N2 C14 C15 C20 7.3(4) . . . . ?
N2 C14 C15 C16 -172.9(3) . . . . ?
N2 C14 C19 C22 -3.7(4) . . . . ?
N2 C14 C19 C18 174.4(3) . . . . ?
O1 C44 C43 C42 35.5(5) . . . . ?
O1 C41 C42 C43 20.5(5) . . . . ?
C14 N2 C1 Ni1 7.4(4) . . . . ?
C14 N2 C1 N1 -173.2(3) . . . . ?
C14 N2 C4 C3 -155.0(3) . . . . ?
C14 C15 C16 C17 -1.9(5) . . . . ?
C14 C19 C18 C17 -1.4(5) . . . . ?
C1 N1 C5 C6 88.5(3) . . . . ?
C1 N1 C5 C10 -95.6(3) . . . . ?
C1 N1 C2 C3 -22.1(4) . . . . ?
C1 N2 C14 C15 -111.5(3) . . . . ?
C1 N2 C14 C19 72.9(4) . . . . ?
C1 N2 C4 C3 32.7(4) . . . . ?
C29 P1 C23 C28 -61.9(3) . . . . ?
C29 P1 C23 C24 125.8(3) . . . . ?
C29 P1 C35 C40 -48.5(3) . . . . ?
C29 P1 C35 C36 127.9(3) . . . . ?
C29 C30 C31 C32 -0.3(5) . . . . ?
C15 C14 C19 C22 -179.2(3) . . . . ?
C15 C14 C19 C18 -1.1(4) . . . . ?
C15 C16 C17 C21 178.3(3) . . . . ?
C15 C16 C17 C18 -0.5(5) . . . . ?
C5 N1 C1 Ni1 -7.8(3) . . . . ?
C5 N1 C1 N2 172.8(3) . . . . ?
C5 N1 C2 C3 160.5(3) . . . . ?
C5 C6 C7 C8 -2.1(5) . . . . ?
C30 C29 C34 C33 0.1(5) . . . . ?
C30 C31 C32 C33 0.6(5) . . . . ?
C28 C23 C24 C25 -0.2(5) . . . . ?
C28 C27 C26 C25 -1.0(5) . . . . ?
C23 P1 C29 C30 -14.2(3) . . . . ?
C23 P1 C29 C34 168.5(2) . . . . ?
C23 P1 C35 C40 61.0(3) . . . . ?
C23 P1 C35 C36 -122.6(3) . . . . ?
C23 C28 C27 C26 1.0(5) . . . . ?
C23 C24 C25 C26 0.2(6) . . . . ?
C20 C15 C16 C17 177.9(3) . . . . ?
C40 C35 C36 C37 -1.0(5) . . . . ?
C40 C39 C38 C37 0.2(6) . . . . ?
C19 C14 C15 C20 -177.1(3) . . . . ?
C19 C14 C15 C16 2.7(4) . . . . ?
C6 C5 C10 C9 0.4(4) . . . . ?
C6 C5 C10 C13 -177.7(3) . . . . ?
C35 P1 C29 C30 96.3(3) . . . . ?
C35 P1 C29 C34 -81.0(3) . . . . ?
C35 P1 C23 C28 -168.0(2) . . . . ?
C35 P1 C23 C24 19.6(3) . . . . ?
C35 C40 C39 C38 -0.3(6) . . . . ?
C35 C36 C37 C38 0.9(5) . . . . ?
C34 C29 C30 C31 -0.1(5) . . . . ?
C34 C33 C32 C31 -0.6(5) . . . . ?
C24 C25 C26 C27 0.4(6) . . . . ?
C39 C40 C35 P1 177.1(3) . . . . ?
C39 C40 C35 C36 0.7(5) . . . . ?
C9 C8 C7 C6 1.1(5) . . . . ?
C8 C9 C10 C5 -1.4(4) . . . . ?
C8 C9 C10 C13 176.7(3) . . . . ?
C36 C37 C38 C39 -0.5(6) . . . . ?
C4 N2 C14 C15 76.0(4) . . . . ?
C4 N2 C14 C19 -99.7(3) . . . . ?
C4 N2 C1 Ni1 179.4(2) . . . . ?
C4 N2 C1 N1 -1.2(4) . . . . ?
C4 C3 C2 N1 51.7(4) . . . . ?
C16 C17 C18 C19 2.1(5) . . . . ?
C22 C19 C18 C17 176.8(3) . . . . ?
C12 C8 C7 C6 179.7(3) . . . . ?
C11 C6 C7 C8 179.6(3) . . . . ?
C21 C17 C18 C19 -176.6(3) . . . . ?
C2 N1 C1 Ni1 175.0(2) . . . . ?
C2 N1 C1 N2 -4.5(4) . . . . ?
C2 N1 C5 C6 -94.0(3) . . . . ?
C2 N1 C5 C10 82.0(3) . . . . ?
C2 C3 C4 N2 -56.9(4) . . . . ?
C27 C28 C23 P1 -173.1(3) . . . . ?
C27 C28 C23 C24 -0.4(5) . . . . ?
C32 C33 C34 C29 0.2(5) . . . . ?
C44 O1 C41 C42 1.9(4) . . . . ?
C44 C43 C42 C41 -33.9(5) . . . . ?
C10 C5 C6 C7 1.3(4) . . . . ?
C10 C5 C6 C11 179.6(3) . . . . ?
C10 C9 C8 C7 0.7(5) . . . . ?
C10 C9 C8 C12 -177.8(3) . . . . ?
C41 O1 C44 C43 -23.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.898(11)
2 0.102(11)
####################################################################### 
# 
# 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_s16mkw56
_database_code_depnum_ccdc_archive 'CCDC 1578642'
_audit_update_record             
;
2017-10-07 deposited with the CCDC.
2017-12-04 downloaded from the CCDC.
;
_audit_creation_date             2016-09-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C52 H53 N3 Ni P, C4 H10 O'
_chemical_formula_sum            'C56 H63 N3 Ni O P'
_chemical_formula_weight         883.77
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'orange plate'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.99247(14)
_cell_length_b                   11.96944(9)
_cell_length_c                   20.99341(16)
_cell_angle_alpha                90
_cell_angle_beta                 91.1551(7)
_cell_angle_gamma                90
_cell_volume                     4771.45(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22432
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      73.3320
_cell_measurement_theta_min      3.1030
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.219
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1884
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.048
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            67012
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.445
_diffrn_reflns_theta_min         3.107
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8540
_reflns_number_total             9580
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         9580
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0382P)²+2.3644P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0860
_refine_special_details          
;
In addition to one molecule of the complex, the asymmetric unit in 
this structure contains 1 molecule of guest diethyl ether.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C53(H53A,H53B), C55(H55A,H55B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C16(H16), C18(H18), C24(H24), C25(H25), C26(H26), C27(H27),
 C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36), C37(H37),
  C38(H38), C39(H39), C40(H40), C42(H42), C43(H43), C44(H44), C45(H45),
 C46(H46), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C54(H54A,H54B,H54C), C56(H56A,
 H56B,H56C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.22027(2) 0.83156(2) 0.40812(2) 0.01595(7) Uani 1 1 d . . . . .
P1 P 0.19712(2) 0.84972(3) 0.51150(2) 0.01685(8) Uani 1 1 d . . . . .
N1 N 0.34176(6) 0.97304(10) 0.38561(6) 0.0191(2) Uani 1 1 d . . . . .
N2 N 0.23823(6) 1.05366(10) 0.35166(6) 0.0193(2) Uani 1 1 d . . . . .
N3 N 0.18808(6) 0.68565(10) 0.38056(6) 0.0190(2) Uani 1 1 d . . . . .
C1 C 0.27075(7) 0.96453(11) 0.37912(6) 0.0166(3) Uani 1 1 d . . . . .
C2 C 0.38472(8) 1.06898(13) 0.36545(8) 0.0264(3) Uani 1 1 d . . . . .
H2A H 0.4018 1.0560 0.3228 0.032 Uiso 1 1 calc R . . . .
H2B H 0.4252 1.0772 0.3940 0.032 Uiso 1 1 calc R . . . .
C3 C 0.34131(9) 1.17407(13) 0.36617(9) 0.0299(4) Uani 1 1 d . . . . .
H3A H 0.3676 1.2355 0.3481 0.036 Uiso 1 1 calc R . . . .
H3B H 0.3297 1.1933 0.4096 0.036 Uiso 1 1 calc R . . . .
C4 C 0.27473(8) 1.15363(13) 0.32726(8) 0.0269(3) Uani 1 1 d . . . . .
H4A H 0.2440 1.2181 0.3299 0.032 Uiso 1 1 calc R . . . .
H4B H 0.2863 1.1425 0.2829 0.032 Uiso 1 1 calc R . . . .
C5 C 0.16454(8) 1.05068(12) 0.33360(7) 0.0196(3) Uani 1 1 d . . . . .
C6 C 0.11682(8) 1.11825(13) 0.36585(7) 0.0230(3) Uani 1 1 d . . . . .
C7 C 0.04695(8) 1.12116(14) 0.34420(8) 0.0276(3) Uani 1 1 d . . . . .
H7 H 0.0147 1.1644 0.3661 0.033 Uiso 1 1 calc R . . . .
C8 C 0.02406(9) 1.06171(14) 0.29108(8) 0.0290(3) Uani 1 1 d . . . . .
C9 C 0.07324(9) 0.99820(13) 0.25892(8) 0.0267(3) Uani 1 1 d . . . . .
H9 H 0.0587 0.9587 0.2228 0.032 Uiso 1 1 calc R . . . .
C10 C 0.14339(8) 0.99164(12) 0.27886(7) 0.0222(3) Uani 1 1 d . . . . .
C11 C 0.13943(9) 1.19041(14) 0.42118(8) 0.0308(4) Uani 1 1 d . . . . .
H11A H 0.1857 1.1686 0.4357 0.046 Uiso 1 1 calc GR . . . .
H11B H 0.1069 1.1816 0.4552 0.046 Uiso 1 1 calc GR . . . .
H11C H 0.1402 1.2672 0.4080 0.046 Uiso 1 1 calc GR . . . .
C12 C -0.05183(9) 1.06672(18) 0.26831(10) 0.0419(5) Uani 1 1 d . . . . .
H12A H -0.0538 1.0882 0.2242 0.063 Uiso 1 1 calc GR . . . .
H12B H -0.0768 1.1206 0.2931 0.063 Uiso 1 1 calc GR . . . .
H12C H -0.0732 0.9946 0.2731 0.063 Uiso 1 1 calc GR . . . .
C13 C 0.19426(9) 0.92096(14) 0.24267(8) 0.0289(3) Uani 1 1 d . . . . .
H13A H 0.2384 0.9595 0.2397 0.043 Uiso 1 1 calc GR . . . .
H13B H 0.1755 0.9069 0.2006 0.043 Uiso 1 1 calc GR . . . .
H13C H 0.2014 0.8513 0.2645 0.043 Uiso 1 1 calc GR . . . .
C14 C 0.38452(7) 0.87741(12) 0.40178(7) 0.0197(3) Uani 1 1 d . . . . .
C15 C 0.39799(8) 0.79758(12) 0.35459(7) 0.0217(3) Uani 1 1 d . . . . .
C16 C 0.44620(8) 0.71316(13) 0.36859(8) 0.0256(3) Uani 1 1 d . . . . .
H16 H 0.4551 0.6594 0.3378 0.031 Uiso 1 1 calc R . . . .
C17 C 0.48139(8) 0.70671(14) 0.42705(9) 0.0291(3) Uani 1 1 d . . . . .
C18 C 0.46765(8) 0.78730(15) 0.47227(8) 0.0285(3) Uani 1 1 d . . . . .
H18 H 0.4909 0.7836 0.5116 0.034 Uiso 1 1 calc R . . . .
C19 C 0.41995(8) 0.87397(13) 0.46075(7) 0.0235(3) Uani 1 1 d . . . . .
C20 C 0.36147(9) 0.80010(14) 0.29029(8) 0.0270(3) Uani 1 1 d . . . . .
H20A H 0.3144 0.7722 0.2940 0.041 Uiso 1 1 calc GR . . . .
H20B H 0.3868 0.7542 0.2611 0.041 Uiso 1 1 calc GR . . . .
H20C H 0.3599 0.8755 0.2748 0.041 Uiso 1 1 calc GR . . . .
C21 C 0.53396(10) 0.61417(17) 0.43947(11) 0.0442(5) Uani 1 1 d . . . . .
H21A H 0.5756 0.6278 0.4155 0.066 Uiso 1 1 calc GR . . . .
H21B H 0.5137 0.5440 0.4268 0.066 Uiso 1 1 calc GR . . . .
H21C H 0.5460 0.6119 0.4841 0.066 Uiso 1 1 calc GR . . . .
C22 C 0.40757(8) 0.96032(15) 0.51136(8) 0.0290(3) Uani 1 1 d . . . . .
H22A H 0.4082 0.9251 0.5524 0.043 Uiso 1 1 calc GR . . . .
H22B H 0.3626 0.9952 0.5038 0.043 Uiso 1 1 calc GR . . . .
H22C H 0.4440 1.0158 0.5101 0.043 Uiso 1 1 calc GR . . . .
C23 C 0.12637(8) 0.66055(12) 0.34760(6) 0.0187(3) Uani 1 1 d . . . . .
C24 C 0.07967(8) 0.74721(13) 0.32957(7) 0.0232(3) Uani 1 1 d . . . . .
H24 H 0.0909 0.8205 0.3404 0.028 Uiso 1 1 calc R . . . .
C25 C 0.01757(9) 0.72574(14) 0.29624(7) 0.0275(3) Uani 1 1 d . . . . .
H25 H -0.0118 0.7849 0.2847 0.033 Uiso 1 1 calc R . . . .
C26 C -0.00183(8) 0.61747(15) 0.27963(8) 0.0293(3) Uani 1 1 d . . . . .
H26 H -0.0442 0.6031 0.2582 0.035 Uiso 1 1 calc R . . . .
C27 C 0.04405(8) 0.53144(14) 0.29602(7) 0.0258(3) Uani 1 1 d . . . . .
H27 H 0.0323 0.4585 0.2849 0.031 Uiso 1 1 calc R . . . .
C28 C 0.10691(8) 0.55151(12) 0.32849(7) 0.0211(3) Uani 1 1 d . . . . .
H28 H 0.1369 0.4921 0.3379 0.025 Uiso 1 1 calc R . . . .
C29 C 0.22178(8) 0.59438(12) 0.41158(7) 0.0195(3) Uani 1 1 d . . . . .
C30 C 0.18660(8) 0.52846(13) 0.45620(7) 0.0231(3) Uani 1 1 d . . . . .
H30 H 0.1395 0.5428 0.4644 0.028 Uiso 1 1 calc R . . . .
C31 C 0.22078(9) 0.44285(13) 0.48805(8) 0.0286(3) Uani 1 1 d . . . . .
H31 H 0.1964 0.3997 0.5171 0.034 Uiso 1 1 calc R . . . .
C32 C 0.29125(10) 0.42030(14) 0.47716(8) 0.0322(4) Uani 1 1 d . . . . .
H32 H 0.3142 0.3628 0.4989 0.039 Uiso 1 1 calc R . . . .
C33 C 0.32665(9) 0.48463(15) 0.43359(8) 0.0315(4) Uani 1 1 d . . . . .
H33 H 0.3739 0.4706 0.4262 0.038 Uiso 1 1 calc R . . . .
C34 C 0.29225(8) 0.57032(13) 0.40062(8) 0.0249(3) Uani 1 1 d . . . . .
H34 H 0.3166 0.6120 0.3709 0.030 Uiso 1 1 calc R . . . .
C35 C 0.16964(8) 0.98385(12) 0.54578(7) 0.0208(3) Uani 1 1 d . . . . .
C36 C 0.10101(9) 1.00373(14) 0.56465(8) 0.0271(3) Uani 1 1 d . . . . .
H36 H 0.0671 0.9483 0.5595 0.032 Uiso 1 1 calc R . . . .
C37 C 0.08269(10) 1.10616(15) 0.59128(8) 0.0336(4) Uani 1 1 d . . . . .
H37 H 0.0365 1.1186 0.6034 0.040 Uiso 1 1 calc R . . . .
C38 C 0.13233(10) 1.18906(14) 0.59976(8) 0.0328(4) Uani 1 1 d . . . . .
H38 H 0.1201 1.2566 0.6184 0.039 Uiso 1 1 calc R . . . .
C39 C 0.20083(10) 1.17089(13) 0.58020(8) 0.0299(3) Uani 1 1 d . . . . .
H39 H 0.2345 1.2267 0.5853 0.036 Uiso 1 1 calc R . . . .
C40 C 0.21897(9) 1.06946(13) 0.55303(8) 0.0262(3) Uani 1 1 d . . . . .
H40 H 0.2647 1.0584 0.5394 0.031 Uiso 1 1 calc R . . . .
C41 C 0.26781(7) 0.80630(12) 0.56750(7) 0.0192(3) Uani 1 1 d . . . . .
C42 C 0.27919(8) 0.85323(13) 0.62778(7) 0.0233(3) Uani 1 1 d . . . . .
H42 H 0.2499 0.9100 0.6417 0.028 Uiso 1 1 calc R . . . .
C43 C 0.33395(9) 0.81568(14) 0.66701(8) 0.0296(3) Uani 1 1 d . . . . .
H43 H 0.3417 0.8484 0.7067 0.035 Uiso 1 1 calc R . . . .
C44 C 0.37709(9) 0.72951(15) 0.64718(8) 0.0314(4) Uani 1 1 d . . . . .
H44 H 0.4140 0.7048 0.6733 0.038 Uiso 1 1 calc R . . . .
C45 C 0.36491(9) 0.68052(14) 0.58825(8) 0.0293(3) Uani 1 1 d . . . . .
H45 H 0.3930 0.6214 0.5753 0.035 Uiso 1 1 calc R . . . .
C46 C 0.31111(8) 0.71901(13) 0.54852(7) 0.0235(3) Uani 1 1 d . . . . .
H46 H 0.3038 0.6862 0.5088 0.028 Uiso 1 1 calc R . . . .
C47 C 0.12559(7) 0.75616(12) 0.53493(7) 0.0193(3) Uani 1 1 d . . . . .
C48 C 0.06748(8) 0.74603(13) 0.49388(7) 0.0228(3) Uani 1 1 d . . . . .
H48 H 0.0647 0.7893 0.4571 0.027 Uiso 1 1 calc R . . . .
C49 C 0.01360(8) 0.67193(14) 0.50728(8) 0.0269(3) Uani 1 1 d . . . . .
H49 H -0.0251 0.6662 0.4796 0.032 Uiso 1 1 calc R . . . .
C50 C 0.01719(9) 0.60655(14) 0.56160(8) 0.0293(3) Uani 1 1 d . . . . .
H50 H -0.0188 0.5564 0.5703 0.035 Uiso 1 1 calc R . . . .
C51 C 0.07443(9) 0.61616(14) 0.60288(8) 0.0299(4) Uani 1 1 d . . . . .
H51 H 0.0769 0.5725 0.6395 0.036 Uiso 1 1 calc R . . . .
C52 C 0.12833(8) 0.69085(13) 0.58986(7) 0.0251(3) Uani 1 1 d . . . . .
H52 H 0.1665 0.6973 0.6180 0.030 Uiso 1 1 calc R . . . .
O1 O 0.31979(7) 1.04350(11) 0.75982(6) 0.0392(3) Uani 1 1 d . . . . .
C53 C 0.32789(12) 1.13734(18) 0.72028(11) 0.0505(5) Uani 1 1 d . . . . .
H53A H 0.3256 1.2050 0.7456 0.061 Uiso 1 1 calc R . . . .
H53B H 0.2901 1.1395 0.6886 0.061 Uiso 1 1 calc R . . . .
C54 C 0.39704(17) 1.1315(2) 0.68808(15) 0.0778(9) Uani 1 1 d . . . . .
H54A H 0.4001 1.1910 0.6576 0.117 Uiso 1 1 calc GR . . . .
H54B H 0.4011 1.0610 0.6667 0.117 Uiso 1 1 calc GR . . . .
H54C H 0.4344 1.1389 0.7192 0.117 Uiso 1 1 calc GR . . . .
C55 C 0.25232(11) 1.03747(18) 0.78588(10) 0.0461(5) Uani 1 1 d . . . . .
H55A H 0.2172 1.0299 0.7520 0.055 Uiso 1 1 calc R . . . .
H55B H 0.2426 1.1055 0.8092 0.055 Uiso 1 1 calc R . . . .
C56 C 0.24854(16) 0.9395(2) 0.82961(13) 0.0679(7) Uani 1 1 d . . . . .
H56A H 0.2552 0.8720 0.8058 0.102 Uiso 1 1 calc GR . . . .
H56B H 0.2033 0.9379 0.8491 0.102 Uiso 1 1 calc GR . . . .
H56C H 0.2847 0.9457 0.8620 0.102 Uiso 1 1 calc GR . . . .


_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 P1 2.2337(4) . ?
Ni1 N3 1.9350(12) . ?
Ni1 C1 1.9612(14) . ?
P1 C35 1.8391(15) . ?
P1 C41 1.8415(15) . ?
P1 C47 1.8353(15) . ?
N1 C1 1.3568(18) . ?
N1 C2 1.4756(18) . ?
N1 C14 1.4401(18) . ?
N2 C1 1.3555(18) . ?
N2 C4 1.4796(18) . ?
N2 C5 1.4431(18) . ?
N3 C23 1.3821(19) . ?
N3 C29 1.4178(18) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.504(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.511(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.399(2) . ?
C5 C10 1.401(2) . ?
C6 C7 1.394(2) . ?
C6 C11 1.503(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.385(2) . ?
C8 C9 1.390(2) . ?
C8 C12 1.511(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.391(2) . ?
C10 C13 1.502(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.404(2) . ?
C14 C19 1.398(2) . ?
C15 C16 1.391(2) . ?
C15 C20 1.505(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.388(2) . ?
C17 C18 1.382(2) . ?
C17 C21 1.510(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.395(2) . ?
C19 C22 1.504(2) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.411(2) . ?
C23 C28 1.412(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.383(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.390(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.388(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.384(2) . ?
C28 H28 0.9300 . ?
C29 C30 1.404(2) . ?
C29 C34 1.393(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.379(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.389(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.381(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.393(2) . ?
C34 H34 0.9300 . ?
C35 C36 1.391(2) . ?
C35 C40 1.395(2) . ?
C36 H36 0.9300 . ?
C36 C37 1.394(2) . ?
C37 H37 0.9300 . ?
C37 C38 1.378(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.389(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.388(2) . ?
C40 H40 0.9300 . ?
C41 C42 1.397(2) . ?
C41 C46 1.393(2) . ?
C42 H42 0.9300 . ?
C42 C43 1.388(2) . ?
C43 H43 0.9300 . ?
C43 C44 1.386(2) . ?
C44 H44 0.9300 . ?
C44 C45 1.384(2) . ?
C45 H45 0.9300 . ?
C45 C46 1.385(2) . ?
C46 H46 0.9300 . ?
C47 C48 1.392(2) . ?
C47 C52 1.393(2) . ?
C48 H48 0.9300 . ?
C48 C49 1.387(2) . ?
C49 H49 0.9300 . ?
C49 C50 1.384(2) . ?
C50 H50 0.9300 . ?
C50 C51 1.381(2) . ?
C51 H51 0.9300 . ?
C51 C52 1.390(2) . ?
C52 H52 0.9300 . ?
O1 C53 1.407(2) . ?
O1 C55 1.405(2) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.491(4) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.491(3) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?

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
N3 Ni1 P1 108.13(4) . . ?
N3 Ni1 C1 142.47(5) . . ?
C1 Ni1 P1 109.25(4) . . ?
C35 P1 Ni1 121.88(5) . . ?
C35 P1 C41 101.87(7) . . ?
C41 P1 Ni1 115.94(5) . . ?
C47 P1 Ni1 111.24(5) . . ?
C47 P1 C35 102.15(7) . . ?
C47 P1 C41 101.00(7) . . ?
C1 N1 C2 125.73(12) . . ?
C1 N1 C14 121.24(12) . . ?
C14 N1 C2 111.95(11) . . ?
C1 N2 C4 124.83(12) . . ?
C1 N2 C5 121.56(12) . . ?
C5 N2 C4 112.81(11) . . ?
C23 N3 Ni1 127.27(10) . . ?
C23 N3 C29 115.65(12) . . ?
C29 N3 Ni1 114.90(9) . . ?
N1 C1 Ni1 121.39(10) . . ?
N2 C1 Ni1 123.32(10) . . ?
N2 C1 N1 115.28(12) . . ?
N1 C2 H2A 109.7 . . ?
N1 C2 H2B 109.7 . . ?
N1 C2 C3 109.97(12) . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C2 C3 H3A 110.1 . . ?
C2 C3 H3B 110.1 . . ?
C2 C3 C4 108.17(13) . . ?
H3A C3 H3B 108.4 . . ?
C4 C3 H3A 110.1 . . ?
C4 C3 H3B 110.1 . . ?
N2 C4 C3 109.66(13) . . ?
N2 C4 H4A 109.7 . . ?
N2 C4 H4B 109.7 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C6 C5 N2 119.52(13) . . ?
C6 C5 C10 120.70(14) . . ?
C10 C5 N2 119.24(13) . . ?
C5 C6 C11 121.88(14) . . ?
C7 C6 C5 118.56(15) . . ?
C7 C6 C11 119.51(14) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 C6 122.05(15) . . ?
C8 C7 H7 119.0 . . ?
C7 C8 C9 117.97(15) . . ?
C7 C8 C12 121.09(17) . . ?
C9 C8 C12 120.94(17) . . ?
C8 C9 H9 118.9 . . ?
C8 C9 C10 122.26(15) . . ?
C10 C9 H9 118.9 . . ?
C5 C10 C13 121.49(14) . . ?
C9 C10 C5 118.39(14) . . ?
C9 C10 C13 120.12(14) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 N1 118.99(13) . . ?
C19 C14 N1 119.43(13) . . ?
C19 C14 C15 120.92(14) . . ?
C14 C15 C20 122.14(13) . . ?
C16 C15 C14 118.29(14) . . ?
C16 C15 C20 119.57(14) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 C15 122.04(15) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 C21 119.89(17) . . ?
C18 C17 C16 118.32(15) . . ?
C18 C17 C21 121.78(16) . . ?
C17 C18 H18 119.0 . . ?
C17 C18 C19 122.06(15) . . ?
C19 C18 H18 119.0 . . ?
C14 C19 C22 121.75(14) . . ?
C18 C19 C14 118.35(15) . . ?
C18 C19 C22 119.91(14) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C24 119.77(13) . . ?
N3 C23 C28 123.88(13) . . ?
C24 C23 C28 116.33(13) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 C23 121.59(14) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.27(15) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 H26 121.1 . . ?
C27 C26 C25 117.89(14) . . ?
C27 C26 H26 121.1 . . ?
C26 C27 H27 119.2 . . ?
C28 C27 C26 121.63(15) . . ?
C28 C27 H27 119.2 . . ?
C23 C28 H28 119.4 . . ?
C27 C28 C23 121.23(14) . . ?
C27 C28 H28 119.4 . . ?
C30 C29 N3 121.53(13) . . ?
C34 C29 N3 120.65(13) . . ?
C34 C29 C30 117.76(14) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.03(15) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.70(16) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 120.5 . . ?
C33 C32 C31 118.97(15) . . ?
C33 C32 H32 120.5 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.67(16) . . ?
C34 C33 H33 119.7 . . ?
C29 C34 C33 120.86(15) . . ?
C29 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C36 C35 P1 122.41(12) . . ?
C36 C35 C40 118.34(14) . . ?
C40 C35 P1 119.26(11) . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.50(16) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.63(16) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 120.3 . . ?
C37 C38 C39 119.44(15) . . ?
C39 C38 H38 120.3 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.00(16) . . ?
C40 C39 H39 120.0 . . ?
C35 C40 H40 119.5 . . ?
C39 C40 C35 121.06(15) . . ?
C39 C40 H40 119.5 . . ?
C42 C41 P1 124.20(12) . . ?
C46 C41 P1 117.14(11) . . ?
C46 C41 C42 118.63(14) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.49(15) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.20(15) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.62(15) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.35(15) . . ?
C46 C45 H45 119.8 . . ?
C41 C46 H46 119.7 . . ?
C45 C46 C41 120.67(15) . . ?
C45 C46 H46 119.7 . . ?
C48 C47 P1 117.98(11) . . ?
C48 C47 C52 118.65(14) . . ?
C52 C47 P1 123.28(11) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 C47 120.60(14) . . ?
C49 C48 H48 119.7 . . ?
C48 C49 H49 119.8 . . ?
C50 C49 C48 120.30(15) . . ?
C50 C49 H49 119.8 . . ?
C49 C50 H50 120.2 . . ?
C51 C50 C49 119.67(15) . . ?
C51 C50 H50 120.2 . . ?
C50 C51 H51 119.9 . . ?
C50 C51 C52 120.23(15) . . ?
C52 C51 H51 119.9 . . ?
C47 C52 H52 119.7 . . ?
C51 C52 C47 120.54(15) . . ?
C51 C52 H52 119.7 . . ?
C55 O1 C53 112.47(17) . . ?
O1 C53 H53A 109.7 . . ?
O1 C53 H53B 109.7 . . ?
O1 C53 C54 109.8(2) . . ?
H53A C53 H53B 108.2 . . ?
C54 C53 H53A 109.7 . . ?
C54 C53 H53B 109.7 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O1 C55 H55A 109.7 . . ?
O1 C55 H55B 109.7 . . ?
O1 C55 C56 109.60(19) . . ?
H55A C55 H55B 108.2 . . ?
C56 C55 H55A 109.7 . . ?
C56 C55 H55B 109.7 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

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
Ni1 P1 C35 C36 107.41(12) . . . . ?
Ni1 P1 C35 C40 -72.27(13) . . . . ?
Ni1 P1 C41 C42 149.88(11) . . . . ?
Ni1 P1 C41 C46 -31.88(13) . . . . ?
Ni1 P1 C47 C48 -42.09(12) . . . . ?
Ni1 P1 C47 C52 134.48(12) . . . . ?
Ni1 N3 C23 C24 1.15(19) . . . . ?
Ni1 N3 C23 C28 179.26(11) . . . . ?
Ni1 N3 C29 C30 108.03(14) . . . . ?
Ni1 N3 C29 C34 -69.17(16) . . . . ?
P1 C35 C36 C37 179.07(13) . . . . ?
P1 C35 C40 C39 -178.31(12) . . . . ?
P1 C41 C42 C43 -179.82(12) . . . . ?
P1 C41 C46 C45 -179.18(12) . . . . ?
P1 C47 C48 C49 176.39(12) . . . . ?
P1 C47 C52 C51 -175.78(12) . . . . ?
N1 C2 C3 C4 -52.89(18) . . . . ?
N1 C14 C15 C16 172.23(13) . . . . ?
N1 C14 C15 C20 -8.5(2) . . . . ?
N1 C14 C19 C18 -172.34(13) . . . . ?
N1 C14 C19 C22 7.9(2) . . . . ?
N2 C5 C6 C7 174.69(13) . . . . ?
N2 C5 C6 C11 -3.0(2) . . . . ?
N2 C5 C10 C9 -174.15(13) . . . . ?
N2 C5 C10 C13 6.9(2) . . . . ?
N3 C23 C24 C25 179.63(13) . . . . ?
N3 C23 C28 C27 179.45(13) . . . . ?
N3 C29 C30 C31 -177.25(14) . . . . ?
N3 C29 C34 C33 176.44(14) . . . . ?
C1 N1 C2 C3 27.0(2) . . . . ?
C1 N1 C14 C15 76.20(18) . . . . ?
C1 N1 C14 C19 -113.07(15) . . . . ?
C1 N2 C4 C3 -30.9(2) . . . . ?
C1 N2 C5 C6 112.62(15) . . . . ?
C1 N2 C5 C10 -75.73(17) . . . . ?
C2 N1 C1 Ni1 179.96(11) . . . . ?
C2 N1 C1 N2 -0.2(2) . . . . ?
C2 N1 C14 C15 -92.57(16) . . . . ?
C2 N1 C14 C19 78.16(17) . . . . ?
C2 C3 C4 N2 54.70(17) . . . . ?
C4 N2 C1 Ni1 -177.83(11) . . . . ?
C4 N2 C1 N1 2.3(2) . . . . ?
C4 N2 C5 C6 -77.15(17) . . . . ?
C4 N2 C5 C10 94.50(16) . . . . ?
C5 N2 C1 Ni1 -8.82(18) . . . . ?
C5 N2 C1 N1 171.32(12) . . . . ?
C5 N2 C4 C3 159.29(13) . . . . ?
C5 C6 C7 C8 -1.7(2) . . . . ?
C6 C5 C10 C9 -2.6(2) . . . . ?
C6 C5 C10 C13 178.46(14) . . . . ?
C6 C7 C8 C9 -0.3(2) . . . . ?
C6 C7 C8 C12 -179.64(15) . . . . ?
C7 C8 C9 C10 0.9(2) . . . . ?
C8 C9 C10 C5 0.5(2) . . . . ?
C8 C9 C10 C13 179.47(14) . . . . ?
C10 C5 C6 C7 3.2(2) . . . . ?
C10 C5 C6 C11 -174.48(14) . . . . ?
C11 C6 C7 C8 176.02(15) . . . . ?
C12 C8 C9 C10 -179.77(15) . . . . ?
C14 N1 C1 Ni1 12.82(18) . . . . ?
C14 N1 C1 N2 -167.32(12) . . . . ?
C14 N1 C2 C3 -164.79(13) . . . . ?
C14 C15 C16 C17 -0.7(2) . . . . ?
C15 C14 C19 C18 -1.8(2) . . . . ?
C15 C14 C19 C22 178.49(14) . . . . ?
C15 C16 C17 C18 -0.1(2) . . . . ?
C15 C16 C17 C21 -179.18(15) . . . . ?
C16 C17 C18 C19 -0.1(2) . . . . ?
C17 C18 C19 C14 1.0(2) . . . . ?
C17 C18 C19 C22 -179.27(15) . . . . ?
C19 C14 C15 C16 1.6(2) . . . . ?
C19 C14 C15 C20 -179.08(14) . . . . ?
C20 C15 C16 C17 180.00(15) . . . . ?
C21 C17 C18 C19 179.01(16) . . . . ?
C23 N3 C29 C30 -56.45(18) . . . . ?
C23 N3 C29 C34 126.36(15) . . . . ?
C23 C24 C25 C26 0.7(2) . . . . ?
C24 C23 C28 C27 -2.4(2) . . . . ?
C24 C25 C26 C27 -1.7(2) . . . . ?
C25 C26 C27 C28 0.7(2) . . . . ?
C26 C27 C28 C23 1.4(2) . . . . ?
C28 C23 C24 C25 1.4(2) . . . . ?
C29 N3 C23 C24 163.39(13) . . . . ?
C29 N3 C23 C28 -18.5(2) . . . . ?
C29 C30 C31 C32 0.6(2) . . . . ?
C30 C29 C34 C33 -0.9(2) . . . . ?
C30 C31 C32 C33 -0.4(3) . . . . ?
C31 C32 C33 C34 -0.5(3) . . . . ?
C32 C33 C34 C29 1.1(2) . . . . ?
C34 C29 C30 C31 0.0(2) . . . . ?
C35 P1 C41 C42 15.26(14) . . . . ?
C35 P1 C41 C46 -166.49(12) . . . . ?
C35 P1 C47 C48 89.46(12) . . . . ?
C35 P1 C47 C52 -93.97(14) . . . . ?
C35 C36 C37 C38 -0.5(3) . . . . ?
C36 C35 C40 C39 2.0(2) . . . . ?
C36 C37 C38 C39 1.4(3) . . . . ?
C37 C38 C39 C40 -0.7(3) . . . . ?
C38 C39 C40 C35 -1.0(2) . . . . ?
C40 C35 C36 C37 -1.2(2) . . . . ?
C41 P1 C35 C36 -121.51(13) . . . . ?
C41 P1 C35 C40 58.80(13) . . . . ?
C41 P1 C47 C48 -165.71(12) . . . . ?
C41 P1 C47 C52 10.86(14) . . . . ?
C41 C42 C43 C44 -1.3(2) . . . . ?
C42 C41 C46 C45 -0.8(2) . . . . ?
C42 C43 C44 C45 -0.5(3) . . . . ?
C43 C44 C45 C46 1.6(3) . . . . ?
C44 C45 C46 C41 -1.0(2) . . . . ?
C46 C41 C42 C43 2.0(2) . . . . ?
C47 P1 C35 C36 -17.35(14) . . . . ?
C47 P1 C35 C40 162.96(12) . . . . ?
C47 P1 C41 C42 -89.80(13) . . . . ?
C47 P1 C41 C46 88.45(12) . . . . ?
C47 C48 C49 C50 -0.4(2) . . . . ?
C48 C47 C52 C51 0.8(2) . . . . ?
C48 C49 C50 C51 0.7(2) . . . . ?
C49 C50 C51 C52 -0.2(3) . . . . ?
C50 C51 C52 C47 -0.5(3) . . . . ?
C52 C47 C48 C49 -0.3(2) . . . . ?
C53 O1 C55 C56 -177.25(19) . . . . ?
C55 O1 C53 C54 -173.2(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.380
_oxdiff_exptl_absorpt_empirical_full_min 0.722
####################################################################### 
# 
# 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_s14mkw3
_database_code_depnum_ccdc_archive 'CCDC 1578644'
_audit_update_record             
;
2017-10-07 deposited with the CCDC.
2017-12-04 downloaded from the CCDC.
;
_audit_creation_date             2017-10-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C31 H40 N2 Ni), 2(B C24 F20)'
_chemical_formula_sum            'C110 H80.20 B2 F40 N4 Ni1.80'
_chemical_formula_weight         2345.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4000(4)
_cell_length_b                   16.7387(6)
_cell_length_c                   29.4479(9)
_cell_angle_alpha                92.241(3)
_cell_angle_beta                 90.291(3)
_cell_angle_gamma                107.737(4)
_cell_volume                     4878.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8992
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.3070
_cell_measurement_theta_min      4.5100
_shelx_estimated_absorpt_T_max   0.942
_shelx_estimated_absorpt_T_min   0.715
_exptl_absorpt_coefficient_mu    1.607
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabloid
_exptl_crystal_F_000             2377
_exptl_crystal_size_max          0.2234
_exptl_crystal_size_mid          0.1027
_exptl_crystal_size_min          0.0374
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            31281
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.099
_diffrn_reflns_theta_min         4.509
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13518
_reflns_number_total             18573
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.116
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1525
_refine_ls_number_reflns         18573
_refine_ls_number_restraints     244
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0890
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1357P)²+5.2250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2431
_refine_ls_wR_factor_ref         0.2676
_refine_special_details          
;
 ?This crystal structure was nothing short of a 'sod' to refine. 
Despite three data collections, some 350 refinements and approximately 
10 data integrations (about 6 full and intense days of my time), 
the model proposed is still not 100% satisfactory.

The issue appears to be the compound is undergoing a phase transition. 
This is not first order in nature, as was discovered by collecting 
atasets at more than one temperature. Left to its own devices, the 
data reduction software defaulted to the monoclinic space group C2/c 
with the resulting dataset bearing an R(int) value of approximately 16%. 
Additionally, the C2/c unit cell parameters were accompanied by higher 
esd values than one might expect, given the nature of the diffraction 
pattern and access to a state-of-the-art diffractometer. (The 
unrestrained unit cell parameters for this monoclinic setting were: 
a=31.8867(14),  b=10.4000(4), c=29.4479(9)Å, alpha=90.291(3),  
beta=92.448(3),  gamma=89.639(3)°). 
On balance, it appears that the high R(int) value for monoclinic 
symmetry is, in part, resulted from trying to restrain angles 
of 90.29° and 89.64° to ideal values of 90°. Obviously, 
integrating the raw data in space group C2/c caused some problems, 
as restraining these angles resulted in a substantial fraction 
of diffraction maxima being designated as "wrong" according 
to the software. Thus, substantial early efforts concentrated on 
indexing the datasets as though they resulted from a twinned crystals, 
but these did not meet with any success. The very best monoclinic 
data had an accompanying 145 systematic absence violations. By 
comparison, integrating the data in triclinic symmetry gave 
satisfactory statistics. In the first instance the arising 
R(int) value was 3.93%. 

On balance, it appears that the high R(int) value for 
monoclinic symmetry is, in part, a result of trying to 
restrain a 92.4° angle to being 90°. Obviously, integrating 
the raw data in this high symmetry space caused some problems, 
as restraining the beta angle resulted in a substantial 
fraction of diffraction maxima being defined as "wrong" 
according to the software. Thus, our early efforts concentrated 
on indexing these data as though they resulted from a twinned 
crystal, but said attempts - with several data sets collected, 
did not meet with any success. The very best monoclinic data 
came along with 145 systematic absence violations.  With no apparent 
reason for same, from the diffraction data, the approach 
paradigm needed revision.

Integrating the data in triclinic symmetry gave satisfactory 
statistics. In the first instance the R(int) value registered 
at 3.93%. 

Solving in triclinic symmetry meant two cations and two 
anions per asymmetric unit. Disorder was notably prevalent 
in several regions. Firstly, the C6F5  group based on C63 
and the associated boron atom, B1, in one of the anions were 
seen to exhibit 65:35 disorder over 2 sites. The fractional 
occupancy disordered rings were treated as rigid hexagons in 
the latter refinement stages and ADP restraints were applied 
to all atoms therein. B-C distance restraints were also added 
between the fractional boron atoms and the ipso carbons of 
the disordered perfluoro moiety. It is likely that the C6F5 
group based on C87 also exhibits some disorder but no attempts 
were made to model this and it was relatively marginal.

Now to the cations, where some movement (static disorder) was 
evident with respect to the 1,3,5 methyl benzene moieties. 
In both instances, isotropic restraints were added to the atoms 
therein, in order to assist convergence. This disorder is 
slightly inevitable due to disorder in the nickel atom positions. 
In particular, Ni1 has been modeled at 85% occupancy, while its 
counterpart (Ni1A) was noted to be present at 15% occupancy, 
while the Ni2:Ni2a disorder ratio was refined as 75:05. In the 
case of the latter, the total metal fraction necessarily means 
that the carbene is present, 20% of the time, as an imidazolium ion.

Despite the deficiencies in the analysis, however, 
the results afford credible and unambiguous evidence 
for the presence of the nickel containing cation. 

While the symmetry of this crystal is triclinic as presented, 
we believe sample is bedevilled by several factors including 
perhaps, a phase transition and/or some twinning.

One way or another, this crystallographer became sick to the 
back teeth of this structure, but only because it defied the usual 
elegance associated  with solving crystallographic puzzles. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B1-C63 \\sim B1A-C63A
 with sigma of 0.005
 F1-B1 \\sim F1A-B1
 with sigma of 0.005
 C32-Ni2 \\sim C32-Ni2A
 with sigma of 0.02
 C1-Ni1 \\sim C1-Ni1A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F1A) \\sim Ueq, Uanis(F2A) \\sim Ueq, Uanis(F3A) \\sim Ueq, Uanis(F4A)
\\sim Ueq, Uanis(F5A) \\sim Ueq, Uanis(C63A) \\sim Ueq, Uanis(C64A) \\sim Ueq,
Uanis(C65A) \\sim Ueq, Uanis(C66A) \\sim Ueq, Uanis(C67A) \\sim Ueq,
Uanis(C68A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C63) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C66)
\\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(F1) \\sim Ueq,
Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F5) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C54) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C57)
\\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C60) \\sim Ueq,
Uanis(C61) \\sim Ueq, Uanis(C62) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq,
Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(B1) = Uanis(B1A)
Uanis(Ni1) = Uanis(Ni1A)
Uanis(Ni2) = Uanis(Ni2A)
4. Others
 Fixed Sof: Ni1(0.85) Ni1A(0.15) Ni2(0.75) Ni2A(0.05) F1(0.65) F2(0.65)
 F3(0.65) F4(0.65) F5(0.65) F1A(0.35) F2A(0.35) F3A(0.35) F4A(0.35) F5A(0.35)
 C63(0.65) C64(0.65) C65(0.65) C66(0.65) C67(0.65) C68(0.65) C63A(0.35)
 C64A(0.35) C65A(0.35) C66A(0.35) C67A(0.35) C68A(0.35) B1(0.65) B1A(0.35)
5.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C33(H33A,H33B), C34(H34A,H34B),
 C35(H35A,H35B)
5.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C16(H16), C18(H18), C23(H23), C25(H25), C27(H27), C38(H38),
 C40(H40), C47(H47), C49(H49), C54(H54), C56(H56), C58(H58)
5.c Fitted hexagon refined as free rotating group:
 C63(C64,C65,C66,C67,C68), C63A(C64A,C65A,C66A,C67A,C68A)
5.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C31(H31A,H31B,H31C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C),
 C44(H44A,H44B,H44C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,
 H53C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.27872(10) 0.69253(7) 0.13059(4) 0.0506(3) Uani 0.85 1 d D . P A 1
Ni1A Ni 0.2545(6) 0.7338(4) 0.1368(2) 0.0506(3) Uani 0.15 1 d D . P A 2
N1 N 0.4636(4) 0.8697(2) 0.12846(13) 0.0447(8) Uani 1 1 d . . . . .
N2 N 0.5409(4) 0.7558(2) 0.11656(12) 0.0409(8) Uani 1 1 d . . . . .
C1 C 0.4394(4) 0.7875(2) 0.12473(14) 0.0366(8) Uani 1 1 d D . . . .
C2 C 0.6000(6) 0.9293(3) 0.1234(2) 0.0647(15) Uani 1 1 d . . . . .
H2A H 0.6452 0.9442 0.1536 0.078 Uiso 1 1 calc R . . . .
H2B H 0.5929 0.9814 0.1102 0.078 Uiso 1 1 calc R . . . .
C3 C 0.6823(5) 0.8907(3) 0.0929(2) 0.0626(14) Uani 1 1 d . . . . .
H3A H 0.6449 0.8837 0.0615 0.075 Uiso 1 1 calc R . . . .
H3B H 0.7765 0.9282 0.0925 0.075 Uiso 1 1 calc R . . . .
C4 C 0.6803(4) 0.8068(3) 0.10966(18) 0.0514(11) Uani 1 1 d . . . . .
H4A H 0.7231 0.7779 0.0871 0.062 Uiso 1 1 calc R . . . .
H4B H 0.7322 0.8145 0.1386 0.062 Uiso 1 1 calc R . . . .
C5 C 0.3568(5) 0.9053(3) 0.13780(16) 0.0441(10) Uani 1 1 d . . . . .
C6 C 0.2939(6) 0.9310(3) 0.10231(17) 0.0514(11) Uani 1 1 d . . . . .
C7 C 0.1931(6) 0.9672(3) 0.11166(18) 0.0549(11) Uani 1 1 d . . . . .
H7 H 0.1489 0.9842 0.0872 0.066 Uiso 1 1 calc R . . . .
C8 C 0.1553(6) 0.9792(3) 0.1558(2) 0.0597(13) Uani 1 1 d . . . . .
C9 C 0.2192(6) 0.9523(4) 0.19021(19) 0.0656(14) Uani 1 1 d . . . . .
H9 H 0.1920 0.9584 0.2206 0.079 Uiso 1 1 calc R . . . .
C10 C 0.3216(6) 0.9164(3) 0.18269(17) 0.0536(11) Uani 1 1 d . . . . .
C11 C 0.3315(8) 0.9179(5) 0.0537(2) 0.0796(19) Uani 1 1 d . . . . .
H11A H 0.4280 0.9462 0.0499 0.119 Uiso 1 1 calc GR . . . .
H11B H 0.2789 0.9413 0.0332 0.119 Uiso 1 1 calc GR . . . .
H11C H 0.3119 0.8577 0.0465 0.119 Uiso 1 1 calc GR . . . .
C12 C 0.0436(7) 1.0163(5) 0.1660(3) 0.0824(19) Uani 1 1 d . . . . .
H12A H 0.0068 1.0292 0.1374 0.124 Uiso 1 1 calc GR . . . .
H12B H 0.0790 1.0680 0.1849 0.124 Uiso 1 1 calc GR . . . .
H12C H -0.0280 0.9760 0.1822 0.124 Uiso 1 1 calc GR . . . .
C13 C 0.3900(8) 0.8881(5) 0.2217(2) 0.081(2) Uani 1 1 d . . . . .
H13A H 0.4880 0.9081 0.2180 0.121 Uiso 1 1 calc GR . . . .
H13B H 0.3595 0.8267 0.2219 0.121 Uiso 1 1 calc GR . . . .
H13C H 0.3666 0.9113 0.2505 0.121 Uiso 1 1 calc GR . . . .
C14 C 0.5052(4) 0.6661(3) 0.11429(14) 0.0382(8) Uani 1 1 d . . . . .
C15 C 0.4796(4) 0.6233(3) 0.07174(15) 0.0394(9) Uani 1 1 d . . . . .
C16 C 0.4457(5) 0.5364(3) 0.07023(18) 0.0487(10) Uani 1 1 d . . . . .
H16 H 0.4261 0.5067 0.0416 0.058 Uiso 1 1 calc R . . . .
C17 C 0.4395(5) 0.4918(3) 0.10915(19) 0.0514(11) Uani 1 1 d . . . . .
C18 C 0.4691(5) 0.5363(3) 0.15056(18) 0.0521(11) Uani 1 1 d . . . . .
H18 H 0.4652 0.5063 0.1775 0.062 Uiso 1 1 calc R . . . .
C19 C 0.5044(4) 0.6231(3) 0.15389(16) 0.0458(10) Uani 1 1 d . . . . .
C20 C 0.4885(5) 0.6707(3) 0.02903(15) 0.0505(11) Uani 1 1 d . . . . .
H20A H 0.4353 0.7098 0.0322 0.076 Uiso 1 1 calc GR . . . .
H20B H 0.4531 0.6310 0.0033 0.076 Uiso 1 1 calc GR . . . .
H20C H 0.5830 0.7021 0.0237 0.076 Uiso 1 1 calc GR . . . .
C21 C 0.4006(6) 0.3967(3) 0.1061(3) 0.0715(17) Uani 1 1 d . . . . .
H21A H 0.3038 0.3733 0.0991 0.107 Uiso 1 1 calc GR . . . .
H21B H 0.4209 0.3762 0.1351 0.107 Uiso 1 1 calc GR . . . .
H21C H 0.4520 0.3790 0.0820 0.107 Uiso 1 1 calc GR . . . .
C22 C 0.5448(7) 0.6700(4) 0.19913(18) 0.0674(15) Uani 1 1 d . . . . .
H22A H 0.5615 0.6320 0.2213 0.101 Uiso 1 1 calc GR . . . .
H22B H 0.4719 0.6914 0.2098 0.101 Uiso 1 1 calc GR . . . .
H22C H 0.6271 0.7171 0.1957 0.101 Uiso 1 1 calc GR . . . .
C23 C 0.0750(5) 0.6786(5) 0.1002(3) 0.086(2) Uani 1 1 d . U . . .
H23 H 0.0523 0.7062 0.0752 0.103 Uiso 1 1 calc R . . A .
C24 C 0.0699(7) 0.7091(5) 0.1435(3) 0.085(2) Uani 1 1 d . U . . .
C25 C 0.1067(7) 0.6737(5) 0.1795(3) 0.085(2) Uani 1 1 d . U . . .
H25 H 0.1064 0.6987 0.2090 0.102 Uiso 1 1 calc R . . A .
C26 C 0.1449(5) 0.6021(4) 0.1747(2) 0.0666(15) Uani 1 1 d . U . . .
C27 C 0.1485(5) 0.5681(3) 0.13029(18) 0.0534(11) Uani 1 1 d . U . . .
H27 H 0.1748 0.5186 0.1264 0.064 Uiso 1 1 calc R . . A .
C28 C 0.1153(5) 0.6040(4) 0.0926(2) 0.0608(14) Uani 1 1 d . U . . .
C29 C 0.0043(12) 0.7765(7) 0.1455(6) 0.179(6) Uani 1 1 d . U . . .
H29A H 0.0146 0.8038 0.1163 0.269 Uiso 1 1 calc GR . . . .
H29B H 0.0470 0.8180 0.1697 0.269 Uiso 1 1 calc GR . . . .
H29C H -0.0919 0.7521 0.1517 0.269 Uiso 1 1 calc GR . . . .
C30 C 0.1766(8) 0.5600(6) 0.2161(2) 0.100(3) Uani 1 1 d . U . . .
H30A H 0.2498 0.5999 0.2340 0.150 Uiso 1 1 calc GR . . . .
H30B H 0.2046 0.5113 0.2063 0.150 Uiso 1 1 calc GR . . . .
H30C H 0.0960 0.5416 0.2348 0.150 Uiso 1 1 calc GR . . . .
C31 C 0.1165(7) 0.5671(6) 0.0466(2) 0.100(3) Uani 1 1 d . U . . .
H31A H 0.1760 0.5315 0.0463 0.150 Uiso 1 1 calc GR . . . .
H31B H 0.1496 0.6120 0.0253 0.150 Uiso 1 1 calc GR . . . .
H31C H 0.0247 0.5331 0.0376 0.150 Uiso 1 1 calc GR . . . .
Ni2 Ni 0.59150(12) 0.31402(7) 0.37121(4) 0.0526(3) Uani 0.75 1 d D . P B 1
Ni2A Ni 0.5228(17) 0.2667(11) 0.3626(7) 0.0526(3) Uani 0.05 1 d D . P B 2
N3 N 0.6049(4) 0.1366(2) 0.37001(13) 0.0468(9) Uani 1 1 d . . . . .
N4 N 0.7914(4) 0.2511(2) 0.38349(12) 0.0419(8) Uani 1 1 d . . . . .
C32 C 0.6607(5) 0.2195(3) 0.37504(14) 0.0404(9) Uani 1 1 d D . . . .
C33 C 0.6853(6) 0.0776(3) 0.3731(2) 0.0617(14) Uani 1 1 d . . . . .
H33A H 0.7166 0.0662 0.3425 0.074 Uiso 1 1 calc R . . . .
H33B H 0.6287 0.0238 0.3848 0.074 Uiso 1 1 calc R . . . .
C34 C 0.8057(6) 0.1157(3) 0.4046(2) 0.0628(14) Uani 1 1 d . . . . .
H34A H 0.7745 0.1201 0.4361 0.075 Uiso 1 1 calc R . . . .
H34B H 0.8646 0.0790 0.4044 0.075 Uiso 1 1 calc R . . . .
C35 C 0.8836(5) 0.2010(3) 0.38959(19) 0.0544(12) Uani 1 1 d . . . . .
H35A H 0.9541 0.2292 0.4127 0.065 Uiso 1 1 calc R . . . .
H35B H 0.9287 0.1958 0.3606 0.065 Uiso 1 1 calc R . . . .
C36 C 0.4623(5) 0.1013(3) 0.36060(16) 0.0457(10) Uani 1 1 d . . . . .
C37 C 0.3750(6) 0.0709(3) 0.39600(18) 0.0537(11) Uani 1 1 d . . . . .
C38 C 0.2398(6) 0.0351(3) 0.3861(2) 0.0603(13) Uani 1 1 d . . . . .
H38 H 0.1801 0.0133 0.4101 0.072 Uiso 1 1 calc R . . . .
C39 C 0.1878(6) 0.0299(4) 0.3423(2) 0.0617(13) Uani 1 1 d . . . . .
C40 C 0.2779(6) 0.0608(4) 0.30816(19) 0.0638(14) Uani 1 1 d . . . . .
H40 H 0.2438 0.0581 0.2780 0.077 Uiso 1 1 calc R . . . .
C41 C 0.4154(6) 0.0954(3) 0.31592(17) 0.0558(12) Uani 1 1 d . . . . .
C42 C 0.4287(7) 0.0774(5) 0.4438(2) 0.082(2) Uani 1 1 d . . . . .
H42A H 0.3536 0.0562 0.4645 0.123 Uiso 1 1 calc GR . . . .
H42B H 0.4766 0.1363 0.4522 0.123 Uiso 1 1 calc GR . . . .
H42C H 0.4911 0.0440 0.4460 0.123 Uiso 1 1 calc GR . . . .
C43 C 0.0376(7) -0.0066(5) 0.3324(3) 0.0828(19) Uani 1 1 d . . . . .
H43A H -0.0093 -0.0258 0.3606 0.124 Uiso 1 1 calc GR . . . .
H43B H 0.0216 -0.0541 0.3104 0.124 Uiso 1 1 calc GR . . . .
H43C H 0.0035 0.0366 0.3199 0.124 Uiso 1 1 calc GR . . . .
C44 C 0.5098(7) 0.1272(5) 0.2778(2) 0.083(2) Uani 1 1 d . . . . .
H44A H 0.4603 0.1123 0.2487 0.124 Uiso 1 1 calc GR . . . .
H44B H 0.5829 0.1016 0.2784 0.124 Uiso 1 1 calc GR . . . .
H44C H 0.5480 0.1883 0.2814 0.124 Uiso 1 1 calc GR . . . .
C45 C 0.8445(4) 0.3411(3) 0.38599(14) 0.0389(8) Uani 1 1 d . . . . .
C46 C 0.8625(4) 0.3832(3) 0.42895(15) 0.0414(9) Uani 1 1 d . . . . .
C47 C 0.9133(5) 0.4698(3) 0.43034(18) 0.0517(11) Uani 1 1 d . . . . .
H47 H 0.9245 0.4994 0.4590 0.062 Uiso 1 1 calc R . . . .
C48 C 0.9484(5) 0.5147(3) 0.39160(19) 0.0518(11) Uani 1 1 d . . . . .
C49 C 0.9322(5) 0.4708(3) 0.35026(19) 0.0546(12) Uani 1 1 d . . . . .
H49 H 0.9566 0.5012 0.3235 0.066 Uiso 1 1 calc R . . . .
C50 C 0.8821(5) 0.3846(3) 0.34629(15) 0.0467(10) Uani 1 1 d . . . . .
C51 C 0.8267(5) 0.3361(3) 0.47130(16) 0.0534(11) Uani 1 1 d . . . . .
H51A H 0.8927 0.3064 0.4772 0.080 Uiso 1 1 calc GR . . . .
H51B H 0.7365 0.2953 0.4677 0.080 Uiso 1 1 calc GR . . . .
H51C H 0.8274 0.3754 0.4969 0.080 Uiso 1 1 calc GR . . . .
C52 C 1.0032(6) 0.6099(4) 0.3952(3) 0.0758(18) Uani 1 1 d . . . . .
H52A H 0.9287 0.6338 0.3918 0.114 Uiso 1 1 calc GR . . . .
H52B H 1.0686 0.6296 0.3711 0.114 Uiso 1 1 calc GR . . . .
H52C H 1.0477 0.6278 0.4249 0.114 Uiso 1 1 calc GR . . . .
C53 C 0.8707(8) 0.3379(4) 0.30129(18) 0.0733(17) Uani 1 1 d . . . . .
H53A H 0.7880 0.3385 0.2854 0.110 Uiso 1 1 calc GR . . . .
H53B H 0.8676 0.2797 0.3061 0.110 Uiso 1 1 calc GR . . . .
H53C H 0.9491 0.3649 0.2829 0.110 Uiso 1 1 calc GR . . . .
C54 C 0.4132(10) 0.3321(6) 0.4085(4) 0.111(3) Uani 1 1 d . U . . .
H54 H 0.3704 0.3081 0.4353 0.133 Uiso 1 1 calc R . . B .
C55 C 0.3692(7) 0.2970(5) 0.3671(5) 0.103(3) Uani 1 1 d . U . . .
C56 C 0.4256(8) 0.3275(5) 0.3283(3) 0.097(3) Uani 1 1 d . U . . .
H56 H 0.3898 0.2992 0.3003 0.116 Uiso 1 1 calc R . . B .
C57 C 0.5387(7) 0.4018(4) 0.3280(3) 0.0764(18) Uani 1 1 d . U . . .
C58 C 0.5825(5) 0.4383(4) 0.3713(2) 0.0593(13) Uani 1 1 d . U . . .
H58 H 0.6564 0.4885 0.3732 0.071 Uiso 1 1 calc R . . B .
C59 C 0.5253(6) 0.4060(4) 0.4108(2) 0.0702(16) Uani 1 1 d . U . . .
C60 C 0.2421(13) 0.2284(8) 0.3769(7) 0.202(6) Uani 1 1 d . U . . .
H60A H 0.2384 0.2184 0.4095 0.303 Uiso 1 1 calc GR . . . .
H60B H 0.2414 0.1768 0.3598 0.303 Uiso 1 1 calc GR . . . .
H60C H 0.1637 0.2452 0.3677 0.303 Uiso 1 1 calc GR . . . .
C61 C 0.6059(12) 0.4436(7) 0.2855(3) 0.122(4) Uani 1 1 d . U . . .
H61A H 0.5619 0.4845 0.2761 0.184 Uiso 1 1 calc GR . . . .
H61B H 0.5972 0.4008 0.2610 0.184 Uiso 1 1 calc GR . . . .
H61C H 0.7017 0.4722 0.2920 0.184 Uiso 1 1 calc GR . . . .
C62 C 0.5711(13) 0.4474(7) 0.4553(3) 0.132(4) Uani 1 1 d . U . . .
H62A H 0.5204 0.4866 0.4629 0.198 Uiso 1 1 calc GR . . . .
H62B H 0.6676 0.4783 0.4543 0.198 Uiso 1 1 calc GR . . . .
H62C H 0.5561 0.4050 0.4783 0.198 Uiso 1 1 calc GR . . . .
F6 F 0.6536(4) 0.6258(2) 0.43656(12) 0.0706(9) Uani 1 1 d . . . . .
F7 F 0.8469(4) 0.6803(3) 0.49842(15) 0.0898(13) Uani 1 1 d . . . . .
F8 F 0.9581(4) 0.8485(3) 0.51787(13) 0.0852(12) Uani 1 1 d . . . . .
F9 F 0.8685(4) 0.9588(2) 0.47225(14) 0.0910(13) Uani 1 1 d . . . . .
F10 F 0.6728(4) 0.90496(19) 0.41029(13) 0.0827(12) Uani 1 1 d . . . . .
F11 F 0.4473(4) 0.8197(2) 0.46346(11) 0.0685(9) Uani 1 1 d . . . . .
F12 F 0.2254(5) 0.8632(3) 0.46950(18) 0.1000(14) Uani 1 1 d . . . . .
F13 F 0.0575(4) 0.8467(3) 0.3966(2) 0.1086(17) Uani 1 1 d . . . . .
F14 F 0.1275(4) 0.7917(3) 0.31470(19) 0.1088(18) Uani 1 1 d . . . . .
F15 F 0.3455(4) 0.7429(2) 0.30796(12) 0.0738(10) Uani 1 1 d . . . . .
F16 F 0.4506(3) 0.6082(2) 0.29807(9) 0.0608(8) Uani 1 1 d . . . . .
F17 F 0.2734(3) 0.45810(19) 0.29987(11) 0.0623(8) Uani 1 1 d . . . . .
F18 F 0.1642(3) 0.39464(17) 0.37970(12) 0.0590(8) Uani 1 1 d . . . . .
F19 F 0.2315(3) 0.4908(2) 0.45721(12) 0.0671(8) Uani 1 1 d . . . . .
F20 F 0.4018(3) 0.64606(18) 0.45568(10) 0.0594(7) Uani 1 1 d . . . . .
F1 F 0.5851(6) 0.8803(4) 0.3137(2) 0.0580(15) Uani 0.65 1 d D U P C 1
F2 F 0.7595(7) 0.9114(5) 0.2476(2) 0.093(2) Uani 0.65 1 d . U P C 1
F3 F 0.9163(7) 0.8106(6) 0.2294(2) 0.099(2) Uani 0.65 1 d . U P C 1
F4 F 0.8874(6) 0.6727(5) 0.2786(2) 0.0730(16) Uani 0.65 1 d . U P C 1
F5 F 0.7110(14) 0.6381(7) 0.3463(5) 0.055(2) Uani 0.65 1 d . U P C 1
F1A F 0.5385(11) 0.8935(4) 0.3291(3) 0.046(2) Uani 0.35 1 d D U P D 2
F2A F 0.7058(11) 0.9498(6) 0.2607(3) 0.063(2) Uani 0.35 1 d . U P D 2
F3A F 0.8716(11) 0.8618(7) 0.2308(3) 0.072(3) Uani 0.35 1 d . U P D 2
F4A F 0.8662(11) 0.7176(8) 0.2697(4) 0.061(2) Uani 0.35 1 d . U P D 2
F5A F 0.706(3) 0.6603(13) 0.3395(9) 0.055(4) Uani 0.35 1 d . U P D 2
C69 C 0.6476(5) 0.7631(3) 0.42061(15) 0.0461(10) Uani 1 1 d . . . . .
C70 C 0.7001(5) 0.7094(3) 0.44450(17) 0.0529(11) Uani 1 1 d . . . . .
C71 C 0.8029(6) 0.7372(4) 0.47636(19) 0.0628(14) Uani 1 1 d . . . . .
C72 C 0.8586(6) 0.8209(4) 0.48640(18) 0.0605(13) Uani 1 1 d . . . . .
C73 C 0.8140(6) 0.8766(4) 0.4636(2) 0.0619(14) Uani 1 1 d . . . . .
C74 C 0.7113(6) 0.8460(3) 0.43173(18) 0.0570(13) Uani 1 1 d . . . . .
C75 C 0.4125(5) 0.7804(3) 0.38458(18) 0.0520(12) Uani 1 1 d . . . . .
C76 C 0.3728(6) 0.8112(3) 0.4248(2) 0.0601(14) Uani 1 1 d . . . . .
C77 C 0.2556(7) 0.8335(4) 0.4288(3) 0.0746(17) Uani 1 1 d . . . . .
C78 C 0.1742(6) 0.8273(4) 0.3923(3) 0.083(2) Uani 1 1 d . . . . .
C79 C 0.2089(6) 0.7991(4) 0.3513(3) 0.074(2) Uani 1 1 d . . . . .
C80 C 0.3231(6) 0.7751(3) 0.3481(2) 0.0628(15) Uani 1 1 d . . . . .
C81 C 0.4403(4) 0.6356(3) 0.37772(15) 0.0417(9) Uani 1 1 d . . . . .
C82 C 0.4005(4) 0.5834(3) 0.33917(15) 0.0441(9) Uani 1 1 d . . . . .
C83 C 0.3075(4) 0.5039(3) 0.33878(17) 0.0458(10) Uani 1 1 d . . . . .
C84 C 0.2516(4) 0.4723(3) 0.37884(18) 0.0467(10) Uani 1 1 d . . . . .
C85 C 0.2861(5) 0.5208(3) 0.41771(17) 0.0480(10) Uani 1 1 d . . . . .
C86 C 0.3768(5) 0.6001(3) 0.41648(16) 0.0448(10) Uani 1 1 d . . . . .
C63 C 0.6410(6) 0.7547(4) 0.3325(2) 0.047(3) Uani 0.65 1 d D U P C 1
C64 C 0.6540(6) 0.8254(4) 0.3074(2) 0.048(2) Uani 0.65 1 d G U P C 1
C65 C 0.7472(7) 0.8447(4) 0.2727(2) 0.056(3) Uani 0.65 1 d G U P C 1
C66 C 0.8272(6) 0.7933(5) 0.2631(2) 0.064(2) Uani 0.65 1 d G U P C 1
C67 C 0.8142(6) 0.7227(5) 0.2881(3) 0.058(2) Uani 0.65 1 d G U P C 1
C68 C 0.7210(7) 0.7034(4) 0.3228(2) 0.050(3) Uani 0.65 1 d G U P C 1
C63A C 0.6134(11) 0.7740(6) 0.3359(3) 0.029(3) Uani 0.35 1 d D U P D 2
C64A C 0.6141(10) 0.8477(6) 0.3155(4) 0.043(4) Uani 0.35 1 d G U P D 2
C65A C 0.7017(11) 0.8774(5) 0.2802(3) 0.045(3) Uani 0.35 1 d G U P D 2
C66A C 0.7885(10) 0.8335(7) 0.2653(3) 0.042(4) Uani 0.35 1 d G U P D 2
C67A C 0.7878(10) 0.7599(7) 0.2857(4) 0.042(3) Uani 0.35 1 d G U P D 2
C68A C 0.7002(11) 0.7301(5) 0.3210(4) 0.029(3) Uani 0.35 1 d G U P D 2
B1 B 0.5419(11) 0.7340(11) 0.3788(4) 0.034(2) Uani 0.65 1 d D . P C 1
B1A B 0.510(3) 0.741(2) 0.3802(8) 0.034(2) Uani 0.35 1 d D . P D 2
F21 F 1.0770(3) 0.3629(2) 0.15504(11) 0.0599(7) Uani 1 1 d . . . . .
F22 F 1.2213(4) 0.3329(3) 0.22281(14) 0.0874(13) Uani 1 1 d . . . . .
F23 F 1.1111(6) 0.1972(4) 0.27441(15) 0.1190(19) Uani 1 1 d . . . . .
F24 F 0.8580(6) 0.0983(3) 0.25648(15) 0.1041(15) Uani 1 1 d . . . . .
F25 F 0.7138(4) 0.1270(2) 0.18790(11) 0.0686(9) Uani 1 1 d . . . . .
F26 F 0.7560(3) 0.35387(17) 0.04511(9) 0.0516(6) Uani 1 1 d . . . . .
F27 F 0.7362(3) 0.50832(19) 0.04094(10) 0.0593(7) Uani 1 1 d . . . . .
F28 F 0.7691(3) 0.60918(16) 0.11721(11) 0.0557(7) Uani 1 1 d . . . . .
F29 F 0.8212(3) 0.55057(18) 0.19779(10) 0.0565(7) Uani 1 1 d . . . . .
F30 F 0.8570(3) 0.40245(18) 0.20193(9) 0.0531(7) Uani 1 1 d . . . . .
F31 F 1.0301(3) 0.37923(18) 0.06213(11) 0.0589(7) Uani 1 1 d . . . . .
F32 F 1.1676(4) 0.3224(2) 0.00068(13) 0.0815(11) Uani 1 1 d . . . . .
F33 F 1.1211(4) 0.1547(2) -0.01487(12) 0.0789(10) Uani 1 1 d . . . . .
F34 F 0.9313(4) 0.0448(2) 0.03395(12) 0.0702(9) Uani 1 1 d . . . . .
F35 F 0.7907(3) 0.10029(17) 0.09569(10) 0.0588(8) Uani 1 1 d . . . . .
F36 F 0.6192(3) 0.26659(18) 0.19367(10) 0.0584(7) Uani 1 1 d . . . . .
F37 F 0.3521(4) 0.2182(2) 0.18654(15) 0.0859(12) Uani 1 1 d . . . . .
F38 F 0.2266(3) 0.1590(3) 0.10530(18) 0.0946(14) Uani 1 1 d . . . . .
F39 F 0.3762(4) 0.1355(2) 0.03368(15) 0.0865(11) Uani 1 1 d . . . . .
F40 F 0.6397(3) 0.1779(2) 0.04002(10) 0.0607(7) Uani 1 1 d . . . . .
C87 C 0.8847(6) 0.2477(3) 0.16807(15) 0.0496(11) Uani 1 1 d . . . . .
C88 C 1.0173(6) 0.2964(4) 0.17910(17) 0.0589(14) Uani 1 1 d . . . . .
C89 C 1.0975(7) 0.2816(4) 0.2147(2) 0.0695(16) Uani 1 1 d . . . . .
C90 C 1.0438(8) 0.2162(5) 0.2397(2) 0.0755(18) Uani 1 1 d . . . . .
C91 C 0.9174(8) 0.1647(4) 0.23134(19) 0.0723(19) Uani 1 1 d . . . . .
C92 C 0.8383(6) 0.1802(3) 0.19530(18) 0.0558(12) Uani 1 1 d . . . . .
C93 C 0.8123(4) 0.3701(3) 0.12311(14) 0.0378(8) Uani 1 1 d . . . . .
C94 C 0.7797(4) 0.4025(3) 0.08372(15) 0.0413(9) Uani 1 1 d . . . . .
C95 C 0.7660(4) 0.4811(3) 0.08074(16) 0.0430(9) Uani 1 1 d . . . . .
C96 C 0.7810(4) 0.5321(3) 0.11915(17) 0.0438(10) Uani 1 1 d . . . . .
C97 C 0.8096(4) 0.5028(3) 0.15970(17) 0.0437(10) Uani 1 1 d . . . . .
C98 C 0.8264(4) 0.4242(3) 0.16057(15) 0.0407(9) Uani 1 1 d . . . . .
C99 C 0.8975(4) 0.2421(3) 0.08122(14) 0.0395(9) Uani 1 1 d . . . . .
C100 C 0.9980(5) 0.2955(3) 0.05645(16) 0.0473(10) Uani 1 1 d . . . . .
C101 C 1.0723(5) 0.2668(3) 0.02449(18) 0.0555(12) Uani 1 1 d . . . . .
C102 C 1.0500(6) 0.1825(4) 0.01644(18) 0.0576(12) Uani 1 1 d . . . . .
C103 C 0.9545(5) 0.1271(3) 0.04102(17) 0.0523(11) Uani 1 1 d . . . . .
C104 C 0.8827(5) 0.1583(3) 0.07260(15) 0.0452(10) Uani 1 1 d . . . . .
C105 C 0.6457(5) 0.2237(3) 0.11752(16) 0.0442(10) Uani 1 1 d . . . . .
C106 C 0.5619(5) 0.2314(3) 0.15362(19) 0.0530(12) Uani 1 1 d . . . . .
C107 C 0.4249(6) 0.2082(3) 0.1509(2) 0.0625(15) Uani 1 1 d . . . . .
C108 C 0.3613(5) 0.1771(3) 0.1102(3) 0.0694(17) Uani 1 1 d . . . . .
C109 C 0.4369(6) 0.1673(3) 0.0739(2) 0.0641(14) Uani 1 1 d . . . . .
C110 C 0.5749(5) 0.1894(3) 0.07782(19) 0.0533(12) Uani 1 1 d . . . . .
B2 B 0.8093(5) 0.2699(3) 0.12257(16) 0.0415(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 C1 1.937(4) . ?
Ni1 C23 2.237(6) . ?
Ni1 C24 2.303(7) . ?
Ni1 C25 2.256(6) . ?
Ni1 C26 2.191(6) . ?
Ni1 C27 2.110(5) . ?
Ni1 C28 2.158(5) . ?
Ni1A C1 1.900(7) . ?
Ni1A C23 2.086(8) . ?
Ni1A C24 1.850(9) . ?
Ni1A C25 2.032(9) . ?
Ni1A C26 2.465(8) . ?
N1 C1 1.321(5) . ?
N1 C2 1.477(6) . ?
N1 C5 1.436(6) . ?
N2 C1 1.337(6) . ?
N2 C4 1.461(6) . ?
N2 C14 1.432(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.501(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.501(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.380(7) . ?
C5 C10 1.394(7) . ?
C6 C7 1.385(7) . ?
C6 C11 1.511(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(8) . ?
C8 C9 1.372(9) . ?
C8 C12 1.502(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(8) . ?
C10 C13 1.513(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.401(6) . ?
C14 C19 1.392(6) . ?
C15 C16 1.387(6) . ?
C15 C20 1.501(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(7) . ?
C17 C18 1.386(8) . ?
C17 C21 1.518(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(7) . ?
C19 C22 1.509(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.362(12) . ?
C23 C28 1.444(10) . ?
C24 C25 1.342(12) . ?
C24 C29 1.485(13) . ?
C25 H25 0.9500 . ?
C25 C26 1.375(10) . ?
C26 C27 1.411(8) . ?
C26 C30 1.516(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.375(8) . ?
C28 C31 1.466(9) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
Ni2 C32 1.934(4) . ?
Ni2 C54 2.253(8) . ?
Ni2 C55 2.244(7) . ?
Ni2 C56 2.205(6) . ?
Ni2 C57 2.169(6) . ?
Ni2 C58 2.110(5) . ?
Ni2 C59 2.171(6) . ?
Ni2A C32 1.877(13) . ?
Ni2A C54 2.234(19) . ?
Ni2A C55 1.822(15) . ?
Ni2A C56 1.942(15) . ?
Ni2A C57 2.475(18) . ?
N3 C32 1.332(6) . ?
N3 C33 1.481(6) . ?
N3 C36 1.440(6) . ?
N4 C32 1.318(6) . ?
N4 C35 1.469(6) . ?
N4 C45 1.436(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.514(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.497(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.393(8) . ?
C36 C41 1.391(6) . ?
C37 C38 1.375(8) . ?
C37 C42 1.501(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.386(8) . ?
C39 C40 1.383(9) . ?
C39 C43 1.515(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.383(8) . ?
C41 C44 1.499(9) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.407(6) . ?
C45 C50 1.396(6) . ?
C46 C47 1.382(7) . ?
C46 C51 1.490(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.380(8) . ?
C48 C49 1.380(8) . ?
C48 C52 1.520(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.376(7) . ?
C50 C53 1.497(7) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54 0.9500 . ?
C54 C55 1.349(14) . ?
C54 C59 1.417(12) . ?
C55 C56 1.334(13) . ?
C55 C60 1.500(15) . ?
C56 H56 0.9500 . ?
C56 C57 1.428(11) . ?
C57 C58 1.403(9) . ?
C57 C61 1.526(12) . ?
C58 H58 0.9500 . ?
C58 C59 1.362(9) . ?
C59 C62 1.465(12) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
F6 C70 1.345(6) . ?
F7 C71 1.361(6) . ?
F8 C72 1.345(6) . ?
F9 C73 1.333(6) . ?
F10 C74 1.348(6) . ?
F11 C76 1.353(6) . ?
F12 C77 1.354(9) . ?
F13 C78 1.354(8) . ?
F14 C79 1.345(7) . ?
F15 C80 1.330(8) . ?
F16 C82 1.350(5) . ?
F17 C83 1.337(5) . ?
F18 C84 1.342(5) . ?
F19 C85 1.344(6) . ?
F20 C86 1.341(5) . ?
F1 C64 1.335(9) . ?
F2 C65 1.338(8) . ?
F3 C66 1.340(7) . ?
F4 C67 1.314(9) . ?
F5 C68 1.293(10) . ?
F1A C64A 1.309(12) . ?
F2A C65A 1.350(13) . ?
F3A C66A 1.341(12) . ?
F4A C67A 1.309(14) . ?
F5A C68A 1.327(16) . ?
C69 C70 1.395(7) . ?
C69 C74 1.369(7) . ?
C69 B1 1.604(16) . ?
C69 B1A 1.80(3) . ?
C70 C71 1.375(7) . ?
C71 C72 1.363(9) . ?
C72 C73 1.357(8) . ?
C73 C74 1.379(7) . ?
C75 C76 1.387(8) . ?
C75 C80 1.400(7) . ?
C75 B1 1.753(9) . ?
C75 B1A 1.37(3) . ?
C76 C77 1.383(9) . ?
C77 C78 1.346(10) . ?
C78 C79 1.370(11) . ?
C79 C80 1.367(9) . ?
C81 C82 1.386(6) . ?
C81 C86 1.383(6) . ?
C81 B1 1.662(18) . ?
C81 B1A 1.69(4) . ?
C82 C83 1.385(6) . ?
C83 C84 1.370(7) . ?
C84 C85 1.357(7) . ?
C85 C86 1.377(7) . ?
C63 C64 1.3900 . ?
C63 C68 1.3900 . ?
C63 B1 1.697(7) . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
C66 C67 1.3900 . ?
C67 C68 1.3900 . ?
C63A C64A 1.3900 . ?
C63A C68A 1.3900 . ?
C63A B1A 1.696(8) . ?
C64A C65A 1.3900 . ?
C65A C66A 1.3900 . ?
C66A C67A 1.3900 . ?
C67A C68A 1.3900 . ?
F21 C88 1.331(7) . ?
F22 C89 1.327(8) . ?
F23 C90 1.338(7) . ?
F24 C91 1.348(7) . ?
F25 C92 1.341(7) . ?
F26 C94 1.349(5) . ?
F27 C95 1.342(5) . ?
F28 C96 1.337(5) . ?
F29 C97 1.335(5) . ?
F30 C98 1.348(5) . ?
F31 C100 1.342(6) . ?
F32 C101 1.355(6) . ?
F33 C102 1.340(6) . ?
F34 C103 1.332(6) . ?
F35 C104 1.346(5) . ?
F36 C106 1.348(7) . ?
F37 C107 1.332(7) . ?
F38 C108 1.346(6) . ?
F39 C109 1.349(7) . ?
F40 C110 1.341(6) . ?
C87 C88 1.400(8) . ?
C87 C92 1.376(7) . ?
C87 B2 1.660(7) . ?
C88 C89 1.411(8) . ?
C89 C90 1.322(10) . ?
C90 C91 1.350(11) . ?
C91 C92 1.419(8) . ?
C93 C94 1.383(6) . ?
C93 C98 1.377(6) . ?
C93 B2 1.667(6) . ?
C94 C95 1.372(6) . ?
C95 C96 1.369(7) . ?
C96 C97 1.373(7) . ?
C97 C98 1.380(6) . ?
C99 C100 1.383(6) . ?
C99 C104 1.377(6) . ?
C99 B2 1.664(6) . ?
C100 C101 1.382(7) . ?
C101 C102 1.370(8) . ?
C102 C103 1.367(8) . ?
C103 C104 1.379(6) . ?
C105 C106 1.405(7) . ?
C105 C110 1.386(7) . ?
C105 B2 1.644(7) . ?
C106 C107 1.359(8) . ?
C107 C108 1.370(10) . ?
C108 C109 1.366(9) . ?
C109 C110 1.373(8) . ?

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
C1 Ni1 C23 126.1(2) . . ?
C1 Ni1 C24 122.1(2) . . ?
C1 Ni1 C25 130.1(2) . . ?
C1 Ni1 C26 148.3(2) . . ?
C1 Ni1 C27 161.2(2) . . ?
C1 Ni1 C28 143.4(2) . . ?
C23 Ni1 C24 34.9(3) . . ?
C23 Ni1 C25 63.5(3) . . ?
C25 Ni1 C24 34.2(3) . . ?
C26 Ni1 C23 77.9(2) . . ?
C26 Ni1 C24 63.7(3) . . ?
C26 Ni1 C25 36.0(3) . . ?
C27 Ni1 C23 67.0(2) . . ?
C27 Ni1 C24 76.6(2) . . ?
C27 Ni1 C25 66.1(2) . . ?
C27 Ni1 C26 38.2(2) . . ?
C27 Ni1 C28 37.6(2) . . ?
C28 Ni1 C23 38.3(3) . . ?
C28 Ni1 C24 65.8(3) . . ?
C28 Ni1 C25 78.2(3) . . ?
C28 Ni1 C26 68.2(2) . . ?
C1 Ni1A C23 138.1(4) . . ?
C1 Ni1A C25 150.7(5) . . ?
C1 Ni1A C26 130.6(4) . . ?
C23 Ni1A C26 74.9(3) . . ?
C24 Ni1A C1 164.3(5) . . ?
C24 Ni1A C23 39.9(4) . . ?
C24 Ni1A C25 40.1(4) . . ?
C24 Ni1A C26 64.9(3) . . ?
C25 Ni1A C23 70.1(4) . . ?
C25 Ni1A C26 33.9(3) . . ?
C1 N1 C2 122.4(4) . . ?
C1 N1 C5 120.9(4) . . ?
C5 N1 C2 116.7(4) . . ?
C1 N2 C4 124.1(4) . . ?
C1 N2 C14 115.6(3) . . ?
C14 N2 C4 120.3(4) . . ?
N1 C1 Ni1 133.7(3) . . ?
N1 C1 Ni1A 109.1(4) . . ?
N1 C1 N2 119.7(4) . . ?
N2 C1 Ni1 106.5(3) . . ?
N2 C1 Ni1A 131.0(4) . . ?
N1 C2 H2A 109.7 . . ?
N1 C2 H2B 109.7 . . ?
N1 C2 C3 110.1(4) . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C2 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 C2 110.0(5) . . ?
C4 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
N2 C4 C3 109.5(4) . . ?
N2 C4 H4A 109.8 . . ?
N2 C4 H4B 109.8 . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
C6 C5 N1 119.5(4) . . ?
C6 C5 C10 121.0(5) . . ?
C10 C5 N1 119.5(4) . . ?
C5 C6 C7 119.2(5) . . ?
C5 C6 C11 120.7(5) . . ?
C7 C6 C11 120.1(5) . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.5(5) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 C12 121.6(6) . . ?
C9 C8 C7 117.7(5) . . ?
C9 C8 C12 120.6(6) . . ?
C8 C9 H9 118.5 . . ?
C8 C9 C10 123.0(5) . . ?
C10 C9 H9 118.5 . . ?
C5 C10 C13 121.1(5) . . ?
C9 C10 C5 117.6(5) . . ?
C9 C10 C13 121.2(5) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 N2 119.1(4) . . ?
C19 C14 N2 119.7(4) . . ?
C19 C14 C15 121.0(4) . . ?
C14 C15 C20 120.6(4) . . ?
C16 C15 C14 118.3(4) . . ?
C16 C15 C20 121.1(4) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 C15 121.9(5) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 C18 118.3(4) . . ?
C16 C17 C21 120.3(5) . . ?
C18 C17 C21 121.5(5) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 C17 122.1(5) . . ?
C19 C18 H18 119.0 . . ?
C14 C19 C22 120.9(5) . . ?
C18 C19 C14 118.3(4) . . ?
C18 C19 C22 120.8(5) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Ni1 C23 H23 128.9 . . ?
C24 C23 Ni1 75.2(4) . . ?
C24 C23 Ni1A 60.7(4) . . ?
C24 C23 H23 120.3 . . ?
C24 C23 C28 119.5(6) . . ?
C28 C23 Ni1 67.9(3) . . ?
C28 C23 Ni1A 89.3(4) . . ?
C28 C23 H23 120.3 . . ?
C23 C24 Ni1 69.9(4) . . ?
C23 C24 Ni1A 79.4(5) . . ?
C23 C24 C29 112.0(10) . . ?
C25 C24 Ni1 71.0(4) . . ?
C25 C24 Ni1A 77.3(5) . . ?
C25 C24 C23 121.9(7) . . ?
C25 C24 C29 125.7(10) . . ?
C29 C24 Ni1 139.6(7) . . ?
C29 C24 Ni1A 121.1(7) . . ?
Ni1 C25 H25 129.0 . . ?
C24 C25 Ni1 74.8(4) . . ?
C24 C25 Ni1A 62.6(4) . . ?
C24 C25 H25 119.2 . . ?
C24 C25 C26 121.6(7) . . ?
C26 C25 Ni1 69.4(3) . . ?
C26 C25 Ni1A 90.6(4) . . ?
C26 C25 H25 119.2 . . ?
C25 C26 Ni1 74.6(4) . . ?
C25 C26 Ni1A 55.5(4) . . ?
C25 C26 C27 117.8(6) . . ?
C25 C26 C30 120.6(7) . . ?
C27 C26 Ni1 67.8(3) . . ?
C27 C26 Ni1A 81.5(4) . . ?
C27 C26 C30 121.6(7) . . ?
C30 C26 Ni1 130.5(4) . . ?
C30 C26 Ni1A 135.3(5) . . ?
Ni1 C27 H27 125.9 . . ?
C26 C27 Ni1 74.0(3) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 Ni1 73.1(3) . . ?
C28 C27 C26 122.2(6) . . ?
C28 C27 H27 118.9 . . ?
C23 C28 Ni1 73.8(3) . . ?
C23 C28 C31 121.2(7) . . ?
C27 C28 Ni1 69.4(3) . . ?
C27 C28 C23 117.0(6) . . ?
C27 C28 C31 121.9(7) . . ?
C31 C28 Ni1 128.7(4) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 Ni2 C54 126.4(3) . . ?
C32 Ni2 C55 121.7(3) . . ?
C32 Ni2 C56 129.2(2) . . ?
C32 Ni2 C57 147.3(2) . . ?
C32 Ni2 C58 161.4(2) . . ?
C32 Ni2 C59 144.3(2) . . ?
C55 Ni2 C54 34.9(4) . . ?
C56 Ni2 C54 64.1(4) . . ?
C56 Ni2 C55 34.9(3) . . ?
C57 Ni2 C54 79.5(3) . . ?
C57 Ni2 C55 66.1(3) . . ?
C57 Ni2 C56 38.1(3) . . ?
C57 Ni2 C59 68.4(3) . . ?
C58 Ni2 C54 66.4(3) . . ?
C58 Ni2 C55 76.7(3) . . ?
C58 Ni2 C56 66.9(3) . . ?
C58 Ni2 C57 38.2(2) . . ?
C58 Ni2 C59 37.1(2) . . ?
C59 Ni2 C54 37.3(3) . . ?
C59 Ni2 C55 64.9(3) . . ?
C59 Ni2 C56 78.0(3) . . ?
C32 Ni2A C54 130.8(10) . . ?
C32 Ni2A C56 156.7(12) . . ?
C32 Ni2A C57 129.1(9) . . ?
C54 Ni2A C57 73.6(5) . . ?
C55 Ni2A C32 161.9(13) . . ?
C55 Ni2A C54 37.1(5) . . ?
C55 Ni2A C56 41.3(5) . . ?
C55 Ni2A C57 66.2(6) . . ?
C56 Ni2A C54 68.6(6) . . ?
C56 Ni2A C57 35.2(4) . . ?
C32 N3 C33 122.2(4) . . ?
C32 N3 C36 120.4(4) . . ?
C36 N3 C33 117.4(4) . . ?
C32 N4 C35 124.6(4) . . ?
C32 N4 C45 116.2(3) . . ?
C45 N4 C35 119.2(4) . . ?
N3 C32 Ni2 133.8(3) . . ?
N3 C32 Ni2A 106.1(7) . . ?
N4 C32 Ni2 106.4(3) . . ?
N4 C32 Ni2A 133.8(7) . . ?
N4 C32 N3 119.8(4) . . ?
N3 C33 H33A 109.8 . . ?
N3 C33 H33B 109.8 . . ?
N3 C33 C34 109.4(4) . . ?
H33A C33 H33B 108.2 . . ?
C34 C33 H33A 109.8 . . ?
C34 C33 H33B 109.8 . . ?
C33 C34 H34A 109.7 . . ?
C33 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
C35 C34 C33 109.8(4) . . ?
C35 C34 H34A 109.7 . . ?
C35 C34 H34B 109.7 . . ?
N4 C35 C34 109.5(4) . . ?
N4 C35 H35A 109.8 . . ?
N4 C35 H35B 109.8 . . ?
C34 C35 H35A 109.8 . . ?
C34 C35 H35B 109.8 . . ?
H35A C35 H35B 108.2 . . ?
C37 C36 N3 119.6(4) . . ?
C41 C36 N3 119.0(5) . . ?
C41 C36 C37 121.3(5) . . ?
C36 C37 C42 120.1(5) . . ?
C38 C37 C36 118.7(5) . . ?
C38 C37 C42 121.1(6) . . ?
C37 C38 H38 119.0 . . ?
C37 C38 C39 122.0(6) . . ?
C39 C38 H38 119.0 . . ?
C38 C39 C43 121.2(6) . . ?
C40 C39 C38 117.4(5) . . ?
C40 C39 C43 121.4(6) . . ?
C39 C40 H40 118.5 . . ?
C39 C40 C41 123.1(5) . . ?
C41 C40 H40 118.5 . . ?
C36 C41 C44 121.2(5) . . ?
C40 C41 C36 117.4(5) . . ?
C40 C41 C44 121.3(5) . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 N4 118.8(4) . . ?
C50 C45 N4 119.8(4) . . ?
C50 C45 C46 121.4(4) . . ?
C45 C46 C51 121.1(4) . . ?
C47 C46 C45 117.6(4) . . ?
C47 C46 C51 121.3(4) . . ?
C46 C47 H47 118.8 . . ?
C48 C47 C46 122.3(5) . . ?
C48 C47 H47 118.8 . . ?
C47 C48 C52 120.1(5) . . ?
C49 C48 C47 118.2(5) . . ?
C49 C48 C52 121.7(5) . . ?
C48 C49 H49 118.7 . . ?
C50 C49 C48 122.6(5) . . ?
C50 C49 H49 118.7 . . ?
C45 C50 C53 120.4(5) . . ?
C49 C50 C45 117.8(4) . . ?
C49 C50 C53 121.8(5) . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 H52A 109.5 . . ?
C48 C52 H52B 109.5 . . ?
C48 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Ni2 C54 H54 131.0 . . ?
C55 C54 Ni2 72.2(5) . . ?
C55 C54 Ni2A 54.6(6) . . ?
C55 C54 H54 121.1 . . ?
C55 C54 C59 117.8(9) . . ?
C59 C54 Ni2 68.2(4) . . ?
C59 C54 Ni2A 91.4(7) . . ?
C59 C54 H54 121.1 . . ?
C54 C55 Ni2 72.9(5) . . ?
C54 C55 Ni2A 88.3(8) . . ?
C54 C55 C60 103.6(12) . . ?
C56 C55 Ni2 70.9(4) . . ?
C56 C55 Ni2A 74.2(8) . . ?
C56 C55 C54 123.8(8) . . ?
C56 C55 C60 132.2(12) . . ?
C60 C55 Ni2 136.0(7) . . ?
C60 C55 Ni2A 116.4(9) . . ?
Ni2 C56 H56 129.4 . . ?
C55 C56 Ni2 74.2(4) . . ?
C55 C56 Ni2A 64.5(7) . . ?
C55 C56 H56 119.3 . . ?
C55 C56 C57 121.4(8) . . ?
C57 C56 Ni2 69.6(3) . . ?
C57 C56 Ni2A 93.3(7) . . ?
C57 C56 H56 119.3 . . ?
C56 C57 Ni2 72.3(4) . . ?
C56 C57 Ni2A 51.6(5) . . ?
C56 C57 C61 125.2(8) . . ?
C58 C57 Ni2 68.6(3) . . ?
C58 C57 Ni2A 85.5(6) . . ?
C58 C57 C56 114.3(7) . . ?
C58 C57 C61 120.4(7) . . ?
C61 C57 Ni2 130.5(5) . . ?
C61 C57 Ni2A 133.5(7) . . ?
Ni2 C58 H58 127.1 . . ?
C57 C58 Ni2 73.1(4) . . ?
C57 C58 H58 118.1 . . ?
C59 C58 Ni2 73.9(3) . . ?
C59 C58 C57 123.9(6) . . ?
C59 C58 H58 118.1 . . ?
C54 C59 Ni2 74.5(5) . . ?
C54 C59 C62 118.8(9) . . ?
C58 C59 Ni2 69.0(3) . . ?
C58 C59 C54 118.8(8) . . ?
C58 C59 C62 122.3(8) . . ?
C62 C59 Ni2 130.8(5) . . ?
C55 C60 H60A 109.5 . . ?
C55 C60 H60B 109.5 . . ?
C55 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C61 H61A 109.5 . . ?
C57 C61 H61B 109.5 . . ?
C57 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C70 C69 B1 124.6(6) . . ?
C70 C69 B1A 130.9(12) . . ?
C74 C69 C70 112.6(4) . . ?
C74 C69 B1 122.1(6) . . ?
C74 C69 B1A 116.4(12) . . ?
F6 C70 C69 120.8(4) . . ?
F6 C70 C71 115.8(5) . . ?
C71 C70 C69 123.3(5) . . ?
F7 C71 C70 119.3(5) . . ?
F7 C71 C72 120.2(5) . . ?
C72 C71 C70 120.5(5) . . ?
F8 C72 C71 120.8(5) . . ?
F8 C72 C73 120.2(5) . . ?
C73 C72 C71 119.1(5) . . ?
F9 C73 C72 120.2(5) . . ?
F9 C73 C74 121.2(5) . . ?
C72 C73 C74 118.6(5) . . ?
F10 C74 C69 118.9(4) . . ?
F10 C74 C73 115.2(5) . . ?
C69 C74 C73 125.9(5) . . ?
C76 C75 C80 113.3(5) . . ?
C76 C75 B1 126.2(6) . . ?
C80 C75 B1 119.6(7) . . ?
B1A C75 C76 126.3(12) . . ?
B1A C75 C80 118.9(15) . . ?
F11 C76 C75 120.9(5) . . ?
F11 C76 C77 115.4(6) . . ?
C77 C76 C75 123.7(6) . . ?
F12 C77 C76 119.4(6) . . ?
C78 C77 F12 120.5(7) . . ?
C78 C77 C76 120.1(7) . . ?
F13 C78 C79 120.5(7) . . ?
C77 C78 F13 120.1(9) . . ?
C77 C78 C79 119.4(6) . . ?
F14 C79 C78 119.9(7) . . ?
F14 C79 C80 120.1(8) . . ?
C80 C79 C78 119.9(6) . . ?
F15 C80 C75 119.7(5) . . ?
F15 C80 C79 116.6(5) . . ?
C79 C80 C75 123.6(7) . . ?
C82 C81 B1 125.7(5) . . ?
C82 C81 B1A 127.5(9) . . ?
C86 C81 C82 112.8(4) . . ?
C86 C81 B1 121.3(5) . . ?
C86 C81 B1A 116.4(7) . . ?
F16 C82 C81 121.0(4) . . ?
F16 C82 C83 114.6(4) . . ?
C83 C82 C81 124.4(4) . . ?
F17 C83 C82 120.5(4) . . ?
F17 C83 C84 120.2(4) . . ?
C84 C83 C82 119.3(4) . . ?
F18 C84 C83 120.6(5) . . ?
F18 C84 C85 120.4(5) . . ?
C85 C84 C83 119.0(4) . . ?
F19 C85 C84 119.7(4) . . ?
F19 C85 C86 120.4(5) . . ?
C84 C85 C86 119.9(5) . . ?
F20 C86 C81 118.5(4) . . ?
F20 C86 C85 116.9(4) . . ?
C85 C86 C81 124.6(4) . . ?
C64 C63 C68 120.0 . . ?
C64 C63 B1 122.0(6) . . ?
C68 C63 B1 117.7(5) . . ?
F1 C64 C63 125.9(5) . . ?
F1 C64 C65 114.0(5) . . ?
C65 C64 C63 120.0 . . ?
F2 C65 C64 121.0(6) . . ?
F2 C65 C66 119.0(6) . . ?
C66 C65 C64 120.0 . . ?
F3 C66 C65 120.6(7) . . ?
F3 C66 C67 119.4(7) . . ?
C67 C66 C65 120.0 . . ?
F4 C67 C66 120.5(6) . . ?
F4 C67 C68 119.5(6) . . ?
C66 C67 C68 120.0 . . ?
F5 C68 C63 120.5(8) . . ?
F5 C68 C67 119.5(8) . . ?
C67 C68 C63 120.0 . . ?
C64A C63A C68A 120.0 . . ?
C64A C63A B1A 119.0(12) . . ?
C68A C63A B1A 120.9(12) . . ?
F1A C64A C63A 123.0(7) . . ?
F1A C64A C65A 116.9(7) . . ?
C65A C64A C63A 120.0 . . ?
F2A C65A C64A 120.8(9) . . ?
F2A C65A C66A 119.2(9) . . ?
C64A C65A C66A 120.0 . . ?
F3A C66A C65A 119.9(10) . . ?
F3A C66A C67A 120.1(10) . . ?
C67A C66A C65A 120.0 . . ?
F4A C67A C66A 118.9(9) . . ?
F4A C67A C68A 121.0(9) . . ?
C68A C67A C66A 120.0 . . ?
F5A C68A C63A 122.9(15) . . ?
F5A C68A C67A 117.1(15) . . ?
C67A C68A C63A 120.0 . . ?
C69 B1 C75 110.5(9) . . ?
C69 B1 C81 117.0(6) . . ?
C69 B1 C63 103.5(7) . . ?
C81 B1 C75 95.4(6) . . ?
C81 B1 C63 112.6(10) . . ?
C63 B1 C75 118.6(6) . . ?
C75 B1A C69 121(2) . . ?
C75 B1A C81 111.0(18) . . ?
C75 B1A C63A 113.3(14) . . ?
C81 B1A C69 105.9(13) . . ?
C81 B1A C63A 111.5(19) . . ?
C63A B1A C69 93.2(13) . . ?
C88 C87 B2 119.0(4) . . ?
C92 C87 C88 112.8(5) . . ?
C92 C87 B2 127.9(5) . . ?
F21 C88 C87 119.7(4) . . ?
F21 C88 C89 114.8(6) . . ?
C87 C88 C89 125.5(6) . . ?
F22 C89 C88 120.6(6) . . ?
C90 C89 F22 121.8(6) . . ?
C90 C89 C88 117.6(7) . . ?
F23 C90 C91 116.3(7) . . ?
C89 C90 F23 122.2(7) . . ?
C89 C90 C91 121.4(6) . . ?
F24 C91 C90 123.3(6) . . ?
F24 C91 C92 116.4(7) . . ?
C90 C91 C92 120.2(6) . . ?
F25 C92 C87 119.3(5) . . ?
F25 C92 C91 118.3(5) . . ?
C87 C92 C91 122.4(6) . . ?
C94 C93 B2 119.2(4) . . ?
C98 C93 C94 113.2(4) . . ?
C98 C93 B2 127.0(4) . . ?
F26 C94 C93 118.9(4) . . ?
F26 C94 C95 116.2(4) . . ?
C95 C94 C93 124.8(4) . . ?
F27 C95 C94 121.1(4) . . ?
F27 C95 C96 119.5(4) . . ?
C96 C95 C94 119.4(4) . . ?
F28 C96 C95 120.7(4) . . ?
F28 C96 C97 120.6(4) . . ?
C95 C96 C97 118.7(4) . . ?
F29 C97 C96 119.8(4) . . ?
F29 C97 C98 120.7(4) . . ?
C96 C97 C98 119.5(4) . . ?
F30 C98 C93 121.1(4) . . ?
F30 C98 C97 114.6(4) . . ?
C93 C98 C97 124.3(4) . . ?
C100 C99 B2 126.5(4) . . ?
C104 C99 C100 113.8(4) . . ?
C104 C99 B2 119.3(4) . . ?
F31 C100 C99 121.7(4) . . ?
F31 C100 C101 115.5(4) . . ?
C101 C100 C99 122.8(5) . . ?
F32 C101 C100 119.9(5) . . ?
F32 C101 C102 119.5(5) . . ?
C102 C101 C100 120.6(5) . . ?
F33 C102 C101 120.5(5) . . ?
F33 C102 C103 120.5(5) . . ?
C103 C102 C101 118.9(4) . . ?
F34 C103 C102 120.0(4) . . ?
F34 C103 C104 121.3(5) . . ?
C102 C103 C104 118.7(5) . . ?
F35 C104 C99 119.3(4) . . ?
F35 C104 C103 115.5(4) . . ?
C99 C104 C103 125.1(4) . . ?
C106 C105 B2 119.2(4) . . ?
C110 C105 C106 113.3(5) . . ?
C110 C105 B2 126.4(4) . . ?
F36 C106 C105 118.9(4) . . ?
F36 C106 C107 116.5(5) . . ?
C107 C106 C105 124.6(6) . . ?
F37 C107 C106 121.2(6) . . ?
F37 C107 C108 119.6(5) . . ?
C106 C107 C108 119.2(5) . . ?
F38 C108 C107 121.0(6) . . ?
F38 C108 C109 119.8(7) . . ?
C109 C108 C107 119.2(5) . . ?
F39 C109 C108 120.2(5) . . ?
F39 C109 C110 119.4(6) . . ?
C108 C109 C110 120.4(6) . . ?
F40 C110 C105 121.0(4) . . ?
F40 C110 C109 115.7(5) . . ?
C109 C110 C105 123.3(5) . . ?
C87 B2 C93 112.6(4) . . ?
C87 B2 C99 100.8(3) . . ?
C99 B2 C93 114.6(3) . . ?
C105 B2 C87 116.2(4) . . ?
C105 B2 C93 99.8(3) . . ?
C105 B2 C99 113.6(4) . . ?

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
Ni1 C23 C24 Ni1A 17.1(2) . . . . ?
Ni1 C23 C24 C25 -50.5(6) . . . . ?
Ni1 C23 C24 C29 136.6(7) . . . . ?
Ni1 C23 C28 C27 56.0(4) . . . . ?
Ni1 C23 C28 C31 -125.8(5) . . . . ?
Ni1 C24 C25 Ni1A 18.7(2) . . . . ?
Ni1 C24 C25 C26 -53.5(6) . . . . ?
Ni1 C25 C26 Ni1A 1.8(3) . . . . ?
Ni1 C25 C26 C27 -54.0(4) . . . . ?
Ni1 C25 C26 C30 128.3(6) . . . . ?
Ni1 C26 C27 C28 -57.4(4) . . . . ?
Ni1 C27 C28 C23 -58.3(4) . . . . ?
Ni1 C27 C28 C31 123.5(5) . . . . ?
Ni1A C23 C24 Ni1 -17.1(2) . . . . ?
Ni1A C23 C24 C25 -67.7(7) . . . . ?
Ni1A C23 C24 C29 119.5(8) . . . . ?
Ni1A C23 C28 Ni1 -1.6(2) . . . . ?
Ni1A C23 C28 C27 54.4(5) . . . . ?
Ni1A C23 C28 C31 -127.4(5) . . . . ?
Ni1A C24 C25 Ni1 -18.7(2) . . . . ?
Ni1A C24 C25 C26 -72.2(6) . . . . ?
Ni1A C25 C26 Ni1 -1.8(3) . . . . ?
Ni1A C25 C26 C27 -55.7(6) . . . . ?
Ni1A C25 C26 C30 126.6(6) . . . . ?
Ni1A C26 C27 Ni1 13.83(16) . . . . ?
Ni1A C26 C27 C28 -43.6(5) . . . . ?
N1 C2 C3 C4 -52.8(7) . . . . ?
N1 C5 C6 C7 -178.4(4) . . . . ?
N1 C5 C6 C11 3.2(7) . . . . ?
N1 C5 C10 C9 179.0(5) . . . . ?
N1 C5 C10 C13 -2.7(8) . . . . ?
N2 C14 C15 C16 179.8(4) . . . . ?
N2 C14 C15 C20 -0.3(6) . . . . ?
N2 C14 C19 C18 179.9(4) . . . . ?
N2 C14 C19 C22 -1.9(6) . . . . ?
C1 Ni1A C24 Ni1 150(2) . . . . ?
C1 Ni1A C24 C23 92.2(18) . . . . ?
C1 Ni1A C24 C25 -141.5(18) . . . . ?
C1 Ni1A C24 C29 -17(3) . . . . ?
C1 N1 C2 C3 27.5(8) . . . . ?
C1 N1 C5 C6 -96.3(5) . . . . ?
C1 N1 C5 C10 86.2(6) . . . . ?
C1 N2 C4 C3 -24.7(6) . . . . ?
C1 N2 C14 C15 96.4(4) . . . . ?
C1 N2 C14 C19 -87.4(5) . . . . ?
C2 N1 C1 Ni1 178.3(4) . . . . ?
C2 N1 C1 Ni1A 176.9(5) . . . . ?
C2 N1 C1 N2 0.8(7) . . . . ?
C2 N1 C5 C6 83.8(6) . . . . ?
C2 N1 C5 C10 -93.8(6) . . . . ?
C2 C3 C4 N2 51.1(6) . . . . ?
C4 N2 C1 Ni1 179.6(4) . . . . ?
C4 N2 C1 Ni1A -177.4(4) . . . . ?
C4 N2 C1 N1 -2.3(7) . . . . ?
C4 N2 C14 C15 -82.9(5) . . . . ?
C4 N2 C14 C19 93.3(5) . . . . ?
C5 N1 C1 Ni1 -1.7(7) . . . . ?
C5 N1 C1 Ni1A -3.1(6) . . . . ?
C5 N1 C1 N2 -179.2(4) . . . . ?
C5 N1 C2 C3 -152.5(5) . . . . ?
C5 C6 C7 C8 0.9(8) . . . . ?
C6 C5 C10 C9 1.5(8) . . . . ?
C6 C5 C10 C13 179.8(6) . . . . ?
C6 C7 C8 C9 -1.4(9) . . . . ?
C6 C7 C8 C12 -178.3(6) . . . . ?
C7 C8 C9 C10 2.1(9) . . . . ?
C8 C9 C10 C5 -2.2(9) . . . . ?
C8 C9 C10 C13 179.6(6) . . . . ?
C10 C5 C6 C7 -0.9(7) . . . . ?
C10 C5 C6 C11 -179.3(5) . . . . ?
C11 C6 C7 C8 179.3(6) . . . . ?
C12 C8 C9 C10 179.1(6) . . . . ?
C14 N2 C1 Ni1 0.3(4) . . . . ?
C14 N2 C1 Ni1A 3.3(6) . . . . ?
C14 N2 C1 N1 178.4(4) . . . . ?
C14 N2 C4 C3 154.6(4) . . . . ?
C14 C15 C16 C17 -1.4(6) . . . . ?
C15 C14 C19 C18 -4.0(6) . . . . ?
C15 C14 C19 C22 174.2(4) . . . . ?
C15 C16 C17 C18 -0.4(7) . . . . ?
C15 C16 C17 C21 179.4(4) . . . . ?
C16 C17 C18 C19 0.0(7) . . . . ?
C17 C18 C19 C14 2.2(7) . . . . ?
C17 C18 C19 C22 -176.0(5) . . . . ?
C19 C14 C15 C16 3.6(6) . . . . ?
C19 C14 C15 C20 -176.5(4) . . . . ?
C20 C15 C16 C17 178.7(4) . . . . ?
C21 C17 C18 C19 -179.8(5) . . . . ?
C23 Ni1A C24 Ni1 58.1(8) . . . . ?
C23 Ni1A C24 C25 126.4(7) . . . . ?
C23 Ni1A C24 C29 -109.4(12) . . . . ?
C23 C24 C25 Ni1 50.1(6) . . . . ?
C23 C24 C25 Ni1A 68.7(6) . . . . ?
C23 C24 C25 C26 -3.4(11) . . . . ?
C24 C23 C28 Ni1 -56.8(5) . . . . ?
C24 C23 C28 C27 -0.9(8) . . . . ?
C24 C23 C28 C31 177.3(6) . . . . ?
C24 C25 C26 Ni1 56.0(6) . . . . ?
C24 C25 C26 Ni1A 57.7(6) . . . . ?
C24 C25 C26 C27 2.0(9) . . . . ?
C24 C25 C26 C30 -175.7(6) . . . . ?
C25 Ni1A C24 Ni1 -68.2(8) . . . . ?
C25 Ni1A C24 C23 -126.4(7) . . . . ?
C25 Ni1A C24 C29 124.2(13) . . . . ?
C25 C26 C27 Ni1 57.3(5) . . . . ?
C25 C26 C27 C28 -0.1(8) . . . . ?
C26 Ni1A C24 Ni1 -38.3(6) . . . . ?
C26 Ni1A C24 C23 -96.4(5) . . . . ?
C26 Ni1A C24 C25 29.9(4) . . . . ?
C26 Ni1A C24 C29 154.2(12) . . . . ?
C26 C27 C28 Ni1 57.8(4) . . . . ?
C26 C27 C28 C23 -0.5(7) . . . . ?
C26 C27 C28 C31 -178.6(5) . . . . ?
C28 C23 C24 Ni1 53.3(5) . . . . ?
C28 C23 C24 Ni1A 70.5(6) . . . . ?
C28 C23 C24 C25 2.8(10) . . . . ?
C28 C23 C24 C29 -170.1(7) . . . . ?
C29 C24 C25 Ni1 -138.1(9) . . . . ?
C29 C24 C25 Ni1A -119.4(9) . . . . ?
C29 C24 C25 C26 168.4(8) . . . . ?
C30 C26 C27 Ni1 -125.0(6) . . . . ?
C30 C26 C27 C28 177.6(5) . . . . ?
Ni2 C54 C55 Ni2A 17.7(6) . . . . ?
Ni2 C54 C55 C56 -51.9(7) . . . . ?
Ni2 C54 C55 C60 134.5(6) . . . . ?
Ni2 C54 C59 C58 54.8(5) . . . . ?
Ni2 C54 C59 C62 -128.4(6) . . . . ?
Ni2 C55 C56 Ni2A 24.1(6) . . . . ?
Ni2 C55 C56 C57 -53.3(6) . . . . ?
Ni2 C56 C57 Ni2A 6.5(6) . . . . ?
Ni2 C56 C57 C58 -55.6(4) . . . . ?
Ni2 C56 C57 C61 127.5(7) . . . . ?
Ni2 C57 C58 C59 -56.5(5) . . . . ?
Ni2 C58 C59 C54 -57.4(5) . . . . ?
Ni2 C58 C59 C62 125.8(6) . . . . ?
Ni2A C54 C55 Ni2 -17.7(6) . . . . ?
Ni2A C54 C55 C56 -69.6(9) . . . . ?
Ni2A C54 C55 C60 116.8(9) . . . . ?
Ni2A C54 C59 Ni2 -4.3(5) . . . . ?
Ni2A C54 C59 C58 50.5(7) . . . . ?
Ni2A C54 C59 C62 -132.6(7) . . . . ?
Ni2A C55 C56 Ni2 -24.1(6) . . . . ?
Ni2A C55 C56 C57 -77.4(9) . . . . ?
Ni2A C56 C57 Ni2 -6.5(6) . . . . ?
Ni2A C56 C57 C58 -62.1(8) . . . . ?
Ni2A C56 C57 C61 121.1(9) . . . . ?
Ni2A C57 C58 Ni2 13.6(4) . . . . ?
Ni2A C57 C58 C59 -42.8(6) . . . . ?
N3 C33 C34 C35 -53.7(7) . . . . ?
N3 C36 C37 C38 -178.1(4) . . . . ?
N3 C36 C37 C42 1.9(7) . . . . ?
N3 C36 C41 C40 179.7(5) . . . . ?
N3 C36 C41 C44 -1.6(8) . . . . ?
N4 C45 C46 C47 -179.8(4) . . . . ?
N4 C45 C46 C51 -0.3(6) . . . . ?
N4 C45 C50 C49 179.9(4) . . . . ?
N4 C45 C50 C53 -1.6(7) . . . . ?
C32 Ni2A C55 Ni2 103(5) . . . . ?
C32 Ni2A C55 C54 56(4) . . . . ?
C32 Ni2A C55 C56 -178(4) . . . . ?
C32 Ni2A C55 C60 -48(4) . . . . ?
C32 N3 C33 C34 29.3(7) . . . . ?
C32 N3 C36 C37 -98.1(5) . . . . ?
C32 N3 C36 C41 84.3(6) . . . . ?
C32 N4 C35 C34 -24.2(7) . . . . ?
C32 N4 C45 C46 97.2(5) . . . . ?
C32 N4 C45 C50 -85.3(5) . . . . ?
C33 N3 C32 Ni2 177.4(4) . . . . ?
C33 N3 C32 Ni2A 174.5(7) . . . . ?
C33 N3 C32 N4 -0.7(7) . . . . ?
C33 N3 C36 C37 82.8(6) . . . . ?
C33 N3 C36 C41 -94.9(6) . . . . ?
C33 C34 C35 N4 51.0(6) . . . . ?
C35 N4 C32 Ni2 179.2(4) . . . . ?
C35 N4 C32 Ni2A -175.8(9) . . . . ?
C35 N4 C32 N3 -2.2(7) . . . . ?
C35 N4 C45 C46 -83.7(5) . . . . ?
C35 N4 C45 C50 93.7(5) . . . . ?
C36 N3 C32 Ni2 -1.7(7) . . . . ?
C36 N3 C32 Ni2A -4.5(8) . . . . ?
C36 N3 C32 N4 -179.8(4) . . . . ?
C36 N3 C33 C34 -151.6(5) . . . . ?
C36 C37 C38 C39 -1.2(8) . . . . ?
C37 C36 C41 C40 2.2(7) . . . . ?
C37 C36 C41 C44 -179.2(6) . . . . ?
C37 C38 C39 C40 1.2(9) . . . . ?
C37 C38 C39 C43 -177.5(6) . . . . ?
C38 C39 C40 C41 0.6(9) . . . . ?
C39 C40 C41 C36 -2.2(9) . . . . ?
C39 C40 C41 C44 179.2(6) . . . . ?
C41 C36 C37 C38 -0.5(7) . . . . ?
C41 C36 C37 C42 179.4(5) . . . . ?
C42 C37 C38 C39 178.8(6) . . . . ?
C43 C39 C40 C41 179.2(6) . . . . ?
C45 N4 C32 Ni2 -1.8(5) . . . . ?
C45 N4 C32 Ni2A 3.1(11) . . . . ?
C45 N4 C32 N3 176.8(4) . . . . ?
C45 N4 C35 C34 156.8(4) . . . . ?
C45 C46 C47 C48 -1.2(7) . . . . ?
C46 C45 C50 C49 -2.7(6) . . . . ?
C46 C45 C50 C53 175.8(5) . . . . ?
C46 C47 C48 C49 -0.3(7) . . . . ?
C46 C47 C48 C52 179.7(5) . . . . ?
C47 C48 C49 C50 0.4(7) . . . . ?
C48 C49 C50 C45 1.1(7) . . . . ?
C48 C49 C50 C53 -177.4(5) . . . . ?
C50 C45 C46 C47 2.8(6) . . . . ?
C50 C45 C46 C51 -177.8(4) . . . . ?
C51 C46 C47 C48 179.3(4) . . . . ?
C52 C48 C49 C50 -179.7(5) . . . . ?
C54 Ni2A C32 Ni2 -66.1(13) . . . . ?
C54 Ni2A C32 N3 109.5(12) . . . . ?
C54 Ni2A C32 N4 -76.2(16) . . . . ?
C54 Ni2A C55 Ni2 47.5(15) . . . . ?
C54 Ni2A C55 C56 125.9(8) . . . . ?
C54 Ni2A C55 C60 -104.3(14) . . . . ?
C54 C55 C56 Ni2 52.8(7) . . . . ?
C54 C55 C56 Ni2A 76.9(10) . . . . ?
C54 C55 C56 C57 -0.6(12) . . . . ?
C55 Ni2A C32 Ni2 -107(4) . . . . ?
C55 Ni2A C32 N3 68(4) . . . . ?
C55 Ni2A C32 N4 -118(4) . . . . ?
C55 C54 C59 Ni2 -54.3(6) . . . . ?
C55 C54 C59 C58 0.5(10) . . . . ?
C55 C54 C59 C62 177.3(7) . . . . ?
C55 C56 C57 Ni2 55.4(6) . . . . ?
C55 C56 C57 Ni2A 61.9(8) . . . . ?
C55 C56 C57 C58 -0.2(9) . . . . ?
C55 C56 C57 C61 -177.0(7) . . . . ?
C56 Ni2A C32 Ni2 76(3) . . . . ?
C56 Ni2A C32 N3 -109(3) . . . . ?
C56 Ni2A C32 N4 66(3) . . . . ?
C56 Ni2A C55 Ni2 -78.5(15) . . . . ?
C56 Ni2A C55 C54 -125.9(8) . . . . ?
C56 Ni2A C55 C60 129.7(15) . . . . ?
C56 C57 C58 Ni2 57.6(5) . . . . ?
C56 C57 C58 C59 1.2(8) . . . . ?
C57 Ni2A C32 Ni2 36.7(7) . . . . ?
C57 Ni2A C32 N3 -147.7(10) . . . . ?
C57 Ni2A C32 N4 26.6(17) . . . . ?
C57 Ni2A C55 Ni2 -46.7(13) . . . . ?
C57 Ni2A C55 C54 -94.2(6) . . . . ?
C57 Ni2A C55 C56 31.7(5) . . . . ?
C57 Ni2A C55 C60 161.5(13) . . . . ?
C57 C58 C59 Ni2 56.1(5) . . . . ?
C57 C58 C59 C54 -1.3(8) . . . . ?
C57 C58 C59 C62 -178.1(6) . . . . ?
C59 C54 C55 Ni2 52.4(6) . . . . ?
C59 C54 C55 Ni2A 70.1(9) . . . . ?
C59 C54 C55 C56 0.5(12) . . . . ?
C59 C54 C55 C60 -173.1(7) . . . . ?
C60 C55 C56 Ni2 -135.7(10) . . . . ?
C60 C55 C56 Ni2A -111.6(12) . . . . ?
C60 C55 C56 C57 171.0(8) . . . . ?
C61 C57 C58 Ni2 -125.4(6) . . . . ?
C61 C57 C58 C59 178.1(6) . . . . ?
F6 C70 C71 F7 -2.2(9) . . . . ?
F6 C70 C71 C72 179.0(6) . . . . ?
F7 C71 C72 F8 0.5(10) . . . . ?
F7 C71 C72 C73 179.3(6) . . . . ?
F8 C72 C73 F9 -0.1(10) . . . . ?
F8 C72 C73 C74 -179.6(6) . . . . ?
F9 C73 C74 F10 0.7(9) . . . . ?
F9 C73 C74 C69 -179.3(6) . . . . ?
F11 C76 C77 F12 1.6(8) . . . . ?
F11 C76 C77 C78 -179.9(5) . . . . ?
F12 C77 C78 F13 -3.5(9) . . . . ?
F12 C77 C78 C79 178.3(6) . . . . ?
F13 C78 C79 F14 1.0(9) . . . . ?
F13 C78 C79 C80 -176.2(5) . . . . ?
F14 C79 C80 F15 -1.7(7) . . . . ?
F14 C79 C80 C75 -179.7(5) . . . . ?
F16 C82 C83 F17 0.0(6) . . . . ?
F16 C82 C83 C84 179.2(4) . . . . ?
F17 C83 C84 F18 1.3(6) . . . . ?
F17 C83 C84 C85 -178.8(4) . . . . ?
F18 C84 C85 F19 -0.5(6) . . . . ?
F18 C84 C85 C86 179.4(4) . . . . ?
F19 C85 C86 F20 -3.1(7) . . . . ?
F19 C85 C86 C81 178.6(4) . . . . ?
F1 C64 C65 F2 -2.3(7) . . . . ?
F1 C64 C65 C66 179.1(6) . . . . ?
F2 C65 C66 F3 0.5(7) . . . . ?
F2 C65 C66 C67 -178.6(7) . . . . ?
F3 C66 C67 F4 -0.7(7) . . . . ?
F3 C66 C67 C68 -179.2(7) . . . . ?
F4 C67 C68 F5 2.4(10) . . . . ?
F4 C67 C68 C63 -178.6(6) . . . . ?
F1A C64A C65A F2A -1.0(11) . . . . ?
F1A C64A C65A C66A 177.6(11) . . . . ?
F2A C65A C66A F3A -2.3(11) . . . . ?
F2A C65A C66A C67A 178.6(10) . . . . ?
F3A C66A C67A F4A -2.1(11) . . . . ?
F3A C66A C67A C68A -179.1(10) . . . . ?
F4A C67A C68A F5A 4.3(18) . . . . ?
F4A C67A C68A C63A -176.9(11) . . . . ?
C69 C70 C71 F7 179.3(5) . . . . ?
C69 C70 C71 C72 0.4(10) . . . . ?
C70 C69 C74 F10 178.3(5) . . . . ?
C70 C69 C74 C73 -1.6(9) . . . . ?
C70 C69 B1 C75 135.2(7) . . . . ?
C70 C69 B1 C81 27.5(8) . . . . ?
C70 C69 B1 C63 -96.9(8) . . . . ?
C70 C69 B1A C75 130.9(17) . . . . ?
C70 C69 B1A C81 3.9(12) . . . . ?
C70 C69 B1A C63A -109.5(12) . . . . ?
C70 C71 C72 F8 179.3(6) . . . . ?
C70 C71 C72 C73 -1.9(10) . . . . ?
C71 C72 C73 F9 -178.9(6) . . . . ?
C71 C72 C73 C74 1.5(10) . . . . ?
C72 C73 C74 F10 -179.7(6) . . . . ?
C72 C73 C74 C69 0.3(10) . . . . ?
C74 C69 C70 F6 -177.2(5) . . . . ?
C74 C69 C70 C71 1.2(8) . . . . ?
C74 C69 B1 C75 -55.3(8) . . . . ?
C74 C69 B1 C81 -163.0(6) . . . . ?
C74 C69 B1 C63 72.6(9) . . . . ?
C74 C69 B1A C75 -46.6(15) . . . . ?
C74 C69 B1A C81 -173.7(7) . . . . ?
C74 C69 B1A C63A 73.0(16) . . . . ?
C75 C76 C77 F12 -179.8(5) . . . . ?
C75 C76 C77 C78 -1.3(9) . . . . ?
C76 C75 C80 F15 -176.9(4) . . . . ?
C76 C75 C80 C79 1.0(7) . . . . ?
C76 C75 B1 C69 -22.7(11) . . . . ?
C76 C75 B1 C81 98.7(9) . . . . ?
C76 C75 B1 C63 -141.9(9) . . . . ?
C76 C75 B1A C69 -27(2) . . . . ?
C76 C75 B1A C81 97(2) . . . . ?
C76 C75 B1A C63A -136.4(14) . . . . ?
C76 C77 C78 F13 178.0(5) . . . . ?
C76 C77 C78 C79 -0.2(9) . . . . ?
C77 C78 C79 F14 179.2(5) . . . . ?
C77 C78 C79 C80 2.0(9) . . . . ?
C78 C79 C80 F15 175.5(5) . . . . ?
C78 C79 C80 C75 -2.5(8) . . . . ?
C80 C75 C76 F11 179.4(4) . . . . ?
C80 C75 C76 C77 0.9(8) . . . . ?
C80 C75 B1 C69 168.9(5) . . . . ?
C80 C75 B1 C81 -69.6(6) . . . . ?
C80 C75 B1 C63 49.7(14) . . . . ?
C80 C75 B1A C69 167.1(8) . . . . ?
C80 C75 B1A C81 -68.2(10) . . . . ?
C80 C75 B1A C63A 58(3) . . . . ?
C81 C82 C83 F17 179.0(4) . . . . ?
C81 C82 C83 C84 -1.7(7) . . . . ?
C82 C81 C86 F20 -176.8(4) . . . . ?
C82 C81 C86 C85 1.5(7) . . . . ?
C82 C81 B1 C69 -141.6(6) . . . . ?
C82 C81 B1 C75 102.1(6) . . . . ?
C82 C81 B1 C63 -22.0(8) . . . . ?
C82 C81 B1A C69 -135.3(8) . . . . ?
C82 C81 B1A C75 92.0(12) . . . . ?
C82 C81 B1A C63A -35(2) . . . . ?
C82 C83 C84 F18 -178.0(4) . . . . ?
C82 C83 C84 C85 1.9(6) . . . . ?
C83 C84 C85 F19 179.6(4) . . . . ?
C83 C84 C85 C86 -0.5(7) . . . . ?
C84 C85 C86 F20 177.0(4) . . . . ?
C84 C85 C86 C81 -1.3(7) . . . . ?
C86 C81 C82 F16 179.0(4) . . . . ?
C86 C81 C82 C83 0.0(7) . . . . ?
C86 C81 B1 C69 44.1(8) . . . . ?
C86 C81 B1 C75 -72.2(6) . . . . ?
C86 C81 B1 C63 163.7(5) . . . . ?
C86 C81 B1A C69 67.0(10) . . . . ?
C86 C81 B1A C75 -65.6(18) . . . . ?
C86 C81 B1A C63A 167.0(11) . . . . ?
C63 C64 C65 F2 178.6(7) . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C63 C68 F5 179.0(11) . . . . ?
C64 C63 C68 C67 0.0 . . . . ?
C64 C63 B1 C69 -101.3(6) . . . . ?
C64 C63 B1 C75 21.4(15) . . . . ?
C64 C63 B1 C81 131.5(5) . . . . ?
C64 C65 C66 F3 179.2(7) . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C65 C66 C67 F4 178.6(7) . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C66 C67 C68 F5 -179.0(11) . . . . ?
C66 C67 C68 C63 0.0 . . . . ?
C68 C63 C64 F1 -178.9(7) . . . . ?
C68 C63 C64 C65 0.0 . . . . ?
C68 C63 B1 C69 71.9(10) . . . . ?
C68 C63 B1 C75 -165.3(8) . . . . ?
C68 C63 B1 C81 -55.3(8) . . . . ?
C63A C64A C65A F2A -178.6(10) . . . . ?
C63A C64A C65A C66A 0.0 . . . . ?
C64A C63A C68A F5A 178.7(18) . . . . ?
C64A C63A C68A C67A 0.0 . . . . ?
C64A C63A B1A C69 -110.5(10) . . . . ?
C64A C63A B1A C75 15(3) . . . . ?
C64A C63A B1A C81 141.0(10) . . . . ?
C64A C65A C66A F3A 179.1(10) . . . . ?
C64A C65A C66A C67A 0.0 . . . . ?
C65A C66A C67A F4A 177.0(11) . . . . ?
C65A C66A C67A C68A 0.0 . . . . ?
C66A C67A C68A F5A -178.8(17) . . . . ?
C66A C67A C68A C63A 0.0 . . . . ?
C68A C63A C64A F1A -177.4(12) . . . . ?
C68A C63A C64A C65A 0.0 . . . . ?
C68A C63A B1A C69 67(2) . . . . ?
C68A C63A B1A C75 -167.4(18) . . . . ?
C68A C63A B1A C81 -41(2) . . . . ?
B1 C69 C70 F6 -6.8(8) . . . . ?
B1 C69 C70 C71 171.6(5) . . . . ?
B1 C69 C74 F10 7.7(9) . . . . ?
B1 C69 C74 C73 -172.3(6) . . . . ?
B1 C69 B1A C75 -169(7) . . . . ?
B1 C69 B1A C81 64(7) . . . . ?
B1 C69 B1A C63A -49(5) . . . . ?
B1 C75 C76 F11 10.5(10) . . . . ?
B1 C75 C76 C77 -168.0(8) . . . . ?
B1 C75 C80 F15 -7.2(8) . . . . ?
B1 C75 C80 C79 170.8(7) . . . . ?
B1 C75 B1A C69 60(36) . . . . ?
B1 C75 B1A C81 -176(100) . . . . ?
B1 C75 B1A C63A -49(33) . . . . ?
B1 C81 C82 F16 4.3(7) . . . . ?
B1 C81 C82 C83 -174.7(5) . . . . ?
B1 C81 C86 F20 -1.8(7) . . . . ?
B1 C81 C86 C85 176.4(5) . . . . ?
B1 C81 B1A C69 -48(5) . . . . ?
B1 C81 B1A C75 179(100) . . . . ?
B1 C81 B1A C63A 52(4) . . . . ?
B1 C63 C64 F1 -5.8(10) . . . . ?
B1 C63 C64 C65 173.1(9) . . . . ?
B1 C63 C68 F5 5.6(12) . . . . ?
B1 C63 C68 C67 -173.4(9) . . . . ?
B1A C69 C70 F6 5.2(10) . . . . ?
B1A C69 C70 C71 -176.4(8) . . . . ?
B1A C69 C74 F10 -3.7(9) . . . . ?
B1A C69 C74 C73 176.3(7) . . . . ?
B1A C69 B1 C75 8(6) . . . . ?
B1A C69 B1 C81 -100(6) . . . . ?
B1A C69 B1 C63 136(7) . . . . ?
B1A C75 C76 F11 13.3(19) . . . . ?
B1A C75 C76 C77 -165.2(18) . . . . ?
B1A C75 C80 F15 -9.7(15) . . . . ?
B1A C75 C80 C79 168.2(14) . . . . ?
B1A C75 B1 C69 -117(35) . . . . ?
B1A C75 B1 C81 4(35) . . . . ?
B1A C75 B1 C63 123(36) . . . . ?
B1A C81 C82 F16 20.8(12) . . . . ?
B1A C81 C82 C83 -158.3(10) . . . . ?
B1A C81 C86 F20 -15.9(11) . . . . ?
B1A C81 C86 C85 162.3(11) . . . . ?
B1A C81 B1 C69 116(5) . . . . ?
B1A C81 B1 C75 -1(4) . . . . ?
B1A C81 B1 C63 -125(5) . . . . ?
B1A C63A C64A F1A 0.3(18) . . . . ?
B1A C63A C64A C65A 177.7(17) . . . . ?
B1A C63A C68A F5A 1(2) . . . . ?
B1A C63A C68A C67A -177.7(18) . . . . ?
F21 C88 C89 F22 1.3(7) . . . . ?
F21 C88 C89 C90 -179.7(5) . . . . ?
F22 C89 C90 F23 -0.4(9) . . . . ?
F22 C89 C90 C91 179.5(5) . . . . ?
F23 C90 C91 F24 1.3(9) . . . . ?
F23 C90 C91 C92 179.7(5) . . . . ?
F24 C91 C92 F25 -2.2(7) . . . . ?
F24 C91 C92 C87 177.5(5) . . . . ?
F26 C94 C95 F27 -2.8(6) . . . . ?
F26 C94 C95 C96 176.3(4) . . . . ?
F27 C95 C96 F28 -1.4(6) . . . . ?
F27 C95 C96 C97 179.1(4) . . . . ?
F28 C96 C97 F29 2.3(6) . . . . ?
F28 C96 C97 C98 -177.6(4) . . . . ?
F29 C97 C98 F30 -1.2(6) . . . . ?
F29 C97 C98 C93 178.0(4) . . . . ?
F31 C100 C101 F32 -1.5(8) . . . . ?
F31 C100 C101 C102 178.8(5) . . . . ?
F32 C101 C102 F33 -0.4(9) . . . . ?
F32 C101 C102 C103 179.4(5) . . . . ?
F33 C102 C103 F34 0.0(9) . . . . ?
F33 C102 C103 C104 -179.4(5) . . . . ?
F34 C103 C104 F35 0.9(8) . . . . ?
F34 C103 C104 C99 -178.2(5) . . . . ?
F36 C106 C107 F37 -1.5(7) . . . . ?
F36 C106 C107 C108 175.8(4) . . . . ?
F37 C107 C108 F38 2.1(8) . . . . ?
F37 C107 C108 C109 179.8(5) . . . . ?
F38 C108 C109 F39 -3.4(8) . . . . ?
F38 C108 C109 C110 176.9(5) . . . . ?
F39 C109 C110 F40 0.8(7) . . . . ?
F39 C109 C110 C105 179.0(5) . . . . ?
C87 C88 C89 F22 -178.6(4) . . . . ?
C87 C88 C89 C90 0.4(8) . . . . ?
C88 C87 C92 F25 -178.5(4) . . . . ?
C88 C87 C92 C91 1.8(7) . . . . ?
C88 C87 B2 C93 -53.7(5) . . . . ?
C88 C87 B2 C99 68.9(5) . . . . ?
C88 C87 B2 C105 -167.9(4) . . . . ?
C88 C89 C90 F23 -179.4(5) . . . . ?
C88 C89 C90 C91 0.5(9) . . . . ?
C89 C90 C91 F24 -178.7(5) . . . . ?
C89 C90 C91 C92 -0.3(9) . . . . ?
C90 C91 C92 F25 179.3(5) . . . . ?
C90 C91 C92 C87 -1.0(8) . . . . ?
C92 C87 C88 F21 178.6(4) . . . . ?
C92 C87 C88 C89 -1.5(7) . . . . ?
C92 C87 B2 C93 133.5(5) . . . . ?
C92 C87 B2 C99 -103.9(5) . . . . ?
C92 C87 B2 C105 19.3(6) . . . . ?
C93 C94 C95 F27 178.9(4) . . . . ?
C93 C94 C95 C96 -2.0(7) . . . . ?
C94 C93 C98 F30 179.4(4) . . . . ?
C94 C93 C98 C97 0.3(6) . . . . ?
C94 C93 B2 C87 166.5(4) . . . . ?
C94 C93 B2 C99 52.0(5) . . . . ?
C94 C93 B2 C105 -69.7(5) . . . . ?
C94 C95 C96 F28 179.5(4) . . . . ?
C94 C95 C96 C97 0.0(6) . . . . ?
C95 C96 C97 F29 -178.2(4) . . . . ?
C95 C96 C97 C98 1.9(6) . . . . ?
C96 C97 C98 F30 178.7(4) . . . . ?
C96 C97 C98 C93 -2.1(7) . . . . ?
C98 C93 C94 F26 -176.5(4) . . . . ?
C98 C93 C94 C95 1.8(6) . . . . ?
C98 C93 B2 C87 -23.1(6) . . . . ?
C98 C93 B2 C99 -137.6(4) . . . . ?
C98 C93 B2 C105 100.7(5) . . . . ?
C99 C100 C101 F32 178.6(5) . . . . ?
C99 C100 C101 C102 -1.0(9) . . . . ?
C100 C99 C104 F35 178.0(4) . . . . ?
C100 C99 C104 C103 -3.0(7) . . . . ?
C100 C99 B2 C87 -102.4(5) . . . . ?
C100 C99 B2 C93 18.8(6) . . . . ?
C100 C99 B2 C105 132.6(5) . . . . ?
C100 C101 C102 F33 179.3(5) . . . . ?
C100 C101 C102 C103 -0.9(9) . . . . ?
C101 C102 C103 F34 -179.7(5) . . . . ?
C101 C102 C103 C104 0.9(9) . . . . ?
C102 C103 C104 F35 -179.7(5) . . . . ?
C102 C103 C104 C99 1.2(8) . . . . ?
C104 C99 C100 F31 -177.0(4) . . . . ?
C104 C99 C100 C101 2.8(7) . . . . ?
C104 C99 B2 C87 70.3(5) . . . . ?
C104 C99 B2 C93 -168.5(4) . . . . ?
C104 C99 B2 C105 -54.7(6) . . . . ?
C105 C106 C107 F37 -179.3(4) . . . . ?
C105 C106 C107 C108 -2.0(8) . . . . ?
C106 C105 C110 F40 179.8(4) . . . . ?
C106 C105 C110 C109 1.7(7) . . . . ?
C106 C105 B2 C87 53.9(5) . . . . ?
C106 C105 B2 C93 -67.4(5) . . . . ?
C106 C105 B2 C99 170.2(4) . . . . ?
C106 C107 C108 F38 -175.3(5) . . . . ?
C106 C107 C108 C109 2.5(8) . . . . ?
C107 C108 C109 F39 178.8(5) . . . . ?
C107 C108 C109 C110 -0.9(8) . . . . ?
C108 C109 C110 F40 -179.5(5) . . . . ?
C108 C109 C110 C105 -1.3(8) . . . . ?
C110 C105 C106 F36 -177.8(4) . . . . ?
C110 C105 C106 C107 0.0(7) . . . . ?
C110 C105 B2 C87 -138.9(5) . . . . ?
C110 C105 B2 C93 99.8(5) . . . . ?
C110 C105 B2 C99 -22.6(6) . . . . ?
B2 C87 C88 F21 4.8(6) . . . . ?
B2 C87 C88 C89 -175.4(4) . . . . ?
B2 C87 C92 F25 -5.3(7) . . . . ?
B2 C87 C92 C91 174.9(4) . . . . ?
B2 C93 C94 F26 -4.8(6) . . . . ?
B2 C93 C94 C95 173.5(4) . . . . ?
B2 C93 C98 F30 8.5(7) . . . . ?
B2 C93 C98 C97 -170.6(4) . . . . ?
B2 C99 C100 F31 -4.0(7) . . . . ?
B2 C99 C100 C101 175.9(5) . . . . ?
B2 C99 C104 F35 4.4(7) . . . . ?
B2 C99 C104 C103 -176.5(5) . . . . ?
B2 C105 C106 F36 -9.0(6) . . . . ?
B2 C105 C106 C107 168.8(4) . . . . ?
B2 C105 C110 F40 11.9(7) . . . . ?
B2 C105 C110 C109 -166.2(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
#===end
####################################################################### 
# 
# 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_e17mkw37
_database_code_depnum_ccdc_archive 'CCDC 1578641'
_audit_update_record             
;
2017-10-07 deposited with the CCDC.
2017-12-04 downloaded from the CCDC.
;
_audit_creation_date             2017-09-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C41 H46 B N3 Ni P, C4 H8 O'
_chemical_formula_sum            'C45 H54 B N3 Ni O P'
_chemical_formula_weight         753.40
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'
Ni Ni 0.3393 1.1124 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.2120(4)
_cell_length_b                   16.5650(4)
_cell_length_c                   18.0386(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.838(3)
_cell_angle_gamma                90
_cell_volume                     4019.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8369
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.8540
_cell_measurement_theta_min      3.7710
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1604
_exptl_crystal_size_max          0.621
_exptl_crystal_size_mid          0.378
_exptl_crystal_size_min          0.062
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            38736
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.407
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 16.1468
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6952
_reflns_number_total             9218
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         9218
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0552P)²+3.9228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1267
_refine_special_details          
;
In e17mkw37, the asymmetric unit was host to one molecule of THF in addition 
to one molecule of the nickel complex. C3 in the latter was equally disordered 
over 2 sites and the four chemically equivalent C-C distances involving C3/C3A 
were restrained to being similar in the final least squares. 3 of the 5 atoms 
in the solvent were also refined to take account of 75:25 disorder. Once again, 
the chemically equivalent distances involving fractional occupancy atoms in 
this moiety were restrained to being similar, and ADP restraints were also 
incorporated to assist convergence.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C44-C43 \\sim C43-C42
 with sigma of 0.005
 O1-C45 \\sim O1A-C45 \\sim O1A-C42 \\sim O1-C42
 with sigma of 0.005
 C44-C43 \\sim C44A-C43 \\sim C45-C44 \\sim C45-C44A
 with sigma of 0.005
 C4-C3A \\sim C4-C3 \\sim C3A-C2 \\sim C3-C2
 with sigma of 0.005
 B1-H1A \\sim B1-H1C \\sim B1-H1B
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(O1A) = Uanis(O1)
Uanis(C44A) = Uanis(C44)
4. Others
 Fixed Sof: H2AA(0.5) H2AB(0.5) H2BC(0.5) H2BD(0.5) H4AA(0.5) H4AB(0.5)
 H4BC(0.5) H4BD(0.5) C3(0.5) H3A(0.5) H3B(0.5) C3A(0.5) H3AA(0.5) H3AB(0.5)
 O1(0.75) O1A(0.25) H42A(0.75) H42B(0.75) H42C(0.25) H42D(0.25) H43A(0.75)
 H43B(0.75) H43C(0.25) H43D(0.25) H45A(0.75) H45B(0.75) H45C(0.25) H45D(0.25)
 C44(0.75) H44A(0.75) H44B(0.75) C44A(0.25) H44C(0.25) H44D(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C2(H2AA,H2AB), C2(H2BC,H2BD), C4(H4AA,H4AB), C4(H4BC,H4BD), C3(H3A,H3B),
 C3A(H3AA,H3AB), C42(H42A,H42B), C42(H42C,H42D), C43(H43A,H43B), C43(H43C,H43D),
  C45(H45A,H45B), C45(H45C,H45D), C44(H44A,H44B), C44A(H44C,H44D)
5.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C16(H16), C18(H18), C25(H25), C26(H26), C27(H27), C28(H28),
 C29(H29), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C37(H37), C38(H38),
  C39(H39), C40(H40), C41(H41)
5.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.22584(2) 0.70550(2) 0.39748(2) 0.02474(9) Uani 1 1 d . . . . .
P1 P 0.06679(4) 0.70713(3) 0.38988(3) 0.02053(13) Uani 1 1 d . . . . .
N1 N 0.39061(16) 0.63205(12) 0.50696(13) 0.0357(5) Uani 1 1 d . . . . .
N2 N 0.37573(15) 0.76241(12) 0.54412(12) 0.0284(4) Uani 1 1 d . . . . .
N3 N 0.21835(16) 0.70717(12) 0.28907(13) 0.0308(4) Uani 1 1 d . . . . .
C1 C 0.33825(17) 0.70133(13) 0.49487(13) 0.0245(5) Uani 1 1 d . . . . .
C2 C 0.4854(2) 0.61820(18) 0.56912(19) 0.0590(10) Uani 1 1 d D . . . .
H2AA H 0.4741 0.5853 0.6099 0.071 Uiso 0.5 1 calc R . P A 1
H2AB H 0.5299 0.5889 0.5478 0.071 Uiso 0.5 1 calc R . P A 1
H2BC H 0.4860 0.5642 0.5901 0.071 Uiso 0.5 1 calc R . P B 2
H2BD H 0.5394 0.6220 0.5474 0.071 Uiso 0.5 1 calc R . P B 2
C4 C 0.4692(2) 0.75860(16) 0.61104(17) 0.0436(7) Uani 1 1 d D . . . .
H4AA H 0.5051 0.8090 0.6146 0.052 Uiso 0.5 1 calc R . P C 1
H4AB H 0.4536 0.7518 0.6592 0.052 Uiso 0.5 1 calc R . P C 1
H4BC H 0.5210 0.7875 0.5978 0.052 Uiso 0.5 1 calc R . P D 2
H4BD H 0.4595 0.7850 0.6560 0.052 Uiso 0.5 1 calc R . P D 2
C5 C 0.34991(17) 0.56795(14) 0.45176(14) 0.0286(5) Uani 1 1 d . . . . .
C6 C 0.28937(19) 0.50985(15) 0.46970(15) 0.0316(5) Uani 1 1 d . . . . .
C7 C 0.24487(19) 0.45284(15) 0.41301(16) 0.0330(6) Uani 1 1 d . . . . .
H7 H 0.2044 0.4136 0.4239 0.040 Uiso 1 1 calc R . . . .
C8 C 0.25904(18) 0.45257(14) 0.34015(15) 0.0307(5) Uani 1 1 d . . . . .
C9 C 0.32303(18) 0.50855(15) 0.32612(15) 0.0314(5) Uani 1 1 d . . . . .
H9 H 0.3346 0.5077 0.2782 0.038 Uiso 1 1 calc R . . . .
C10 C 0.37089(18) 0.56634(14) 0.38162(15) 0.0302(5) Uani 1 1 d . . . . .
C11 C 0.2727(3) 0.5088(2) 0.54818(17) 0.0497(8) Uani 1 1 d . . . . .
H11A H 0.3318 0.4898 0.5875 0.075 Uiso 1 1 calc GR . . . .
H11B H 0.2183 0.4734 0.5458 0.075 Uiso 1 1 calc GR . . . .
H11C H 0.2576 0.5623 0.5612 0.075 Uiso 1 1 calc GR . . . .
C12 C 0.2041(2) 0.39352(18) 0.27734(18) 0.0463(7) Uani 1 1 d . . . . .
H12A H 0.2012 0.3419 0.3007 0.069 Uiso 1 1 calc GR . . . .
H12B H 0.2383 0.3883 0.2396 0.069 Uiso 1 1 calc GR . . . .
H12C H 0.1378 0.4128 0.2518 0.069 Uiso 1 1 calc GR . . . .
C13 C 0.4433(2) 0.62356(18) 0.3650(2) 0.0477(7) Uani 1 1 d . . . . .
H13A H 0.4321 0.6770 0.3809 0.072 Uiso 1 1 calc GR . . . .
H13B H 0.4343 0.6233 0.3099 0.072 Uiso 1 1 calc GR . . . .
H13C H 0.5099 0.6070 0.3936 0.072 Uiso 1 1 calc GR . . . .
C14 C 0.31811(17) 0.83551(13) 0.53557(14) 0.0252(5) Uani 1 1 d . . . . .
C15 C 0.33663(18) 0.89934(14) 0.49212(14) 0.0287(5) Uani 1 1 d . . . . .
C16 C 0.2785(2) 0.96888(14) 0.48468(15) 0.0322(5) Uani 1 1 d . . . . .
H16 H 0.2897 1.0122 0.4559 0.039 Uiso 1 1 calc R . . . .
C17 C 0.20471(19) 0.97481(15) 0.51903(15) 0.0318(5) Uani 1 1 d . . . . .
C18 C 0.19035(18) 0.91056(15) 0.56347(14) 0.0307(5) Uani 1 1 d . . . . .
H18 H 0.1414 0.9143 0.5872 0.037 Uiso 1 1 calc R . . . .
C19 C 0.24706(18) 0.84082(14) 0.57344(13) 0.0271(5) Uani 1 1 d . . . . .
C20 C 0.4157(2) 0.89421(19) 0.45313(18) 0.0449(7) Uani 1 1 d . . . . .
H20A H 0.4005 0.8507 0.4160 0.067 Uiso 1 1 calc GR . . . .
H20B H 0.4791 0.8847 0.4920 0.067 Uiso 1 1 calc GR . . . .
H20C H 0.4179 0.9440 0.4265 0.067 Uiso 1 1 calc GR . . . .
C21 C 0.1402(2) 1.04914(18) 0.50796(19) 0.0492(8) Uani 1 1 d . . . . .
H21A H 0.1682 1.0914 0.4852 0.074 Uiso 1 1 calc GR . . . .
H21B H 0.1368 1.0666 0.5578 0.074 Uiso 1 1 calc GR . . . .
H21C H 0.0745 1.0367 0.4738 0.074 Uiso 1 1 calc GR . . . .
C22 C 0.2345(2) 0.77409(17) 0.62595(16) 0.0391(6) Uani 1 1 d . . . . .
H22A H 0.2927 0.7709 0.6714 0.059 Uiso 1 1 calc GR . . . .
H22B H 0.2251 0.7238 0.5981 0.059 Uiso 1 1 calc GR . . . .
H22C H 0.1775 0.7850 0.6419 0.059 Uiso 1 1 calc GR . . . .
C23 C 0.22665(19) 0.69138(15) 0.22996(16) 0.0326(6) Uani 1 1 d . . . . .
C24 C -0.01305(17) 0.63034(13) 0.32654(13) 0.0232(4) Uani 1 1 d . . . . .
C25 C -0.10841(18) 0.61415(14) 0.32879(15) 0.0308(5) Uani 1 1 d . . . . .
H25 H -0.1317 0.6410 0.3647 0.037 Uiso 1 1 calc R . . . .
C26 C -0.16857(19) 0.55856(15) 0.27814(17) 0.0372(6) Uani 1 1 d . . . . .
H26 H -0.2323 0.5486 0.2798 0.045 Uiso 1 1 calc R . . . .
C27 C -0.1347(2) 0.51783(15) 0.22519(16) 0.0379(6) Uani 1 1 d . . . . .
H27 H -0.1756 0.4808 0.1909 0.045 Uiso 1 1 calc R . . . .
C28 C -0.0399(2) 0.53210(15) 0.22308(15) 0.0362(6) Uani 1 1 d . . . . .
H28 H -0.0170 0.5045 0.1874 0.043 Uiso 1 1 calc R . . . .
C29 C 0.02134(19) 0.58754(14) 0.27407(14) 0.0297(5) Uani 1 1 d . . . . .
H29 H 0.0856 0.5961 0.2731 0.036 Uiso 1 1 calc R . . . .
C30 C 0.01048(17) 0.80339(13) 0.34702(13) 0.0225(4) Uani 1 1 d . . . . .
C31 C -0.09071(19) 0.81549(15) 0.31064(15) 0.0303(5) Uani 1 1 d . . . . .
H31 H -0.1348 0.7731 0.3073 0.036 Uiso 1 1 calc R . . . .
C32 C -0.1266(2) 0.89028(16) 0.27924(16) 0.0369(6) Uani 1 1 d . . . . .
H32 H -0.1944 0.8974 0.2543 0.044 Uiso 1 1 calc R . . . .
C33 C -0.0621(2) 0.95425(16) 0.28492(16) 0.0378(6) Uani 1 1 d . . . . .
H33 H -0.0863 1.0042 0.2637 0.045 Uiso 1 1 calc R . . . .
C34 C 0.0383(2) 0.94346(15) 0.32229(16) 0.0357(6) Uani 1 1 d . . . . .
H34 H 0.0818 0.9866 0.3272 0.043 Uiso 1 1 calc R . . . .
C35 C 0.07458(19) 0.86844(14) 0.35255(14) 0.0292(5) Uani 1 1 d . . . . .
H35 H 0.1425 0.8615 0.3768 0.035 Uiso 1 1 calc R . . . .
C36 C 0.02974(17) 0.69669(14) 0.47737(13) 0.0245(5) Uani 1 1 d . . . . .
C37 C 0.0436(2) 0.62167(16) 0.51453(15) 0.0355(6) Uani 1 1 d . . . . .
H37 H 0.0688 0.5789 0.4934 0.043 Uiso 1 1 calc R . . . .
C38 C 0.0200(2) 0.61030(18) 0.58269(16) 0.0442(7) Uani 1 1 d . . . . .
H38 H 0.0298 0.5602 0.6073 0.053 Uiso 1 1 calc R . . . .
C39 C -0.0181(2) 0.6738(2) 0.61369(16) 0.0452(7) Uani 1 1 d . . . . .
H39 H -0.0335 0.6666 0.6596 0.054 Uiso 1 1 calc R . . . .
C40 C -0.0332(2) 0.74756(19) 0.57722(15) 0.0400(7) Uani 1 1 d . . . . .
H40 H -0.0598 0.7898 0.5981 0.048 Uiso 1 1 calc R . . . .
C41 C -0.00920(18) 0.75954(16) 0.50920(14) 0.0308(5) Uani 1 1 d . . . . .
H41 H -0.0192 0.8098 0.4850 0.037 Uiso 1 1 calc R . . . .
C3 C 0.5314(3) 0.6925(2) 0.6025(4) 0.0401(15) Uani 0.5 1 d D . P E 1
H3A H 0.5703 0.7116 0.5707 0.048 Uiso 0.5 1 calc R . P E 1
H3B H 0.5776 0.6805 0.6540 0.048 Uiso 0.5 1 calc R . P E 1
C3A C 0.5005(5) 0.6764(2) 0.6313(3) 0.0392(15) Uani 0.5 1 d D . P E 2
H3AA H 0.5710 0.6774 0.6606 0.047 Uiso 0.5 1 calc R . P E 2
H3AB H 0.4665 0.6568 0.6664 0.047 Uiso 0.5 1 calc R . P E 2
B1 B 0.2381(3) 0.6662(3) 0.1488(2) 0.0522(9) Uani 1 1 d D . . . .
H1A H 0.3137(19) 0.640(2) 0.165(2) 0.079(12) Uiso 1 1 d D . . . .
H1B H 0.174(2) 0.627(2) 0.121(2) 0.104(15) Uiso 1 1 d D . . . .
H1C H 0.235(3) 0.7211(18) 0.113(2) 0.101(15) Uiso 1 1 d D . . . .
O1 O 0.6745(2) 0.6788(2) 0.36053(16) 0.0627(11) Uani 0.75 1 d D . P F 1
O1A O 0.7039(7) 0.6948(7) 0.3574(2) 0.0627(11) Uani 0.25 1 d D . P F 2
C42 C 0.6245(3) 0.7320(3) 0.29874(19) 0.0685(11) Uani 1 1 d D . . . .
H42A H 0.5711 0.7040 0.2598 0.082 Uiso 0.75 1 calc R . P F 1
H42B H 0.6703 0.7528 0.2735 0.082 Uiso 0.75 1 calc R . P F 1
H42C H 0.5726 0.6927 0.2758 0.082 Uiso 0.25 1 calc R . P F 2
H42D H 0.6479 0.7528 0.2576 0.082 Uiso 0.25 1 calc R . P F 2
C43 C 0.5838(3) 0.7992(2) 0.3339(2) 0.0711(11) Uani 1 1 d D . . . .
H43A H 0.5966 0.8507 0.3134 0.085 Uiso 0.75 1 calc R . P G 1
H43B H 0.5126 0.7930 0.3221 0.085 Uiso 0.75 1 calc R . P G 1
H43C H 0.5684 0.8468 0.3009 0.085 Uiso 0.25 1 calc R . P H 2
H43D H 0.5266 0.7833 0.3486 0.085 Uiso 0.25 1 calc R . P H 2
C45 C 0.7033(3) 0.7255(3) 0.4305(2) 0.0702(11) Uani 1 1 d D . . . .
H45A H 0.7711 0.7443 0.4418 0.084 Uiso 0.75 1 calc R . P F 1
H45B H 0.6999 0.6927 0.4742 0.084 Uiso 0.75 1 calc R . P F 1
H45C H 0.7681 0.7226 0.4704 0.084 Uiso 0.25 1 calc R . P F 2
H45D H 0.6537 0.6996 0.4490 0.084 Uiso 0.25 1 calc R . P F 2
C44 C 0.6349(4) 0.7953(3) 0.4196(2) 0.0741(17) Uani 0.75 1 d D . P F 1
H44A H 0.5874 0.7869 0.4473 0.089 Uiso 0.75 1 calc R . P F 1
H44B H 0.6716 0.8446 0.4385 0.089 Uiso 0.75 1 calc R . P F 1
C44A C 0.6753(9) 0.8089(4) 0.4024(8) 0.0741(17) Uani 0.25 1 d D . P F 2
H44C H 0.7277 0.8343 0.3871 0.089 Uiso 0.25 1 calc R . P F 2
H44D H 0.6622 0.8413 0.4428 0.089 Uiso 0.25 1 calc R . P F 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 P1 2.2201(6) . ?
Ni1 N3 1.924(2) . ?
Ni1 C1 1.957(2) . ?
P1 C24 1.837(2) . ?
P1 C30 1.839(2) . ?
P1 C36 1.826(2) . ?
N1 C1 1.347(3) . ?
N1 C2 1.466(3) . ?
N1 C5 1.443(3) . ?
N2 C1 1.338(3) . ?
N2 C4 1.480(3) . ?
N2 C14 1.442(3) . ?
N3 C23 1.140(3) . ?
C2 C3 1.432(4) . ?
C2 C3A 1.441(4) . ?
C4 C3 1.446(4) . ?
C4 C3A 1.442(4) . ?
C5 C6 1.397(4) . ?
C5 C10 1.391(4) . ?
C6 C7 1.386(4) . ?
C6 C11 1.509(4) . ?
C7 C8 1.392(4) . ?
C8 C9 1.378(4) . ?
C8 C12 1.510(4) . ?
C9 C10 1.393(3) . ?
C10 C13 1.499(4) . ?
C14 C15 1.391(3) . ?
C14 C19 1.393(3) . ?
C15 C16 1.399(3) . ?
C15 C20 1.509(4) . ?
C16 C17 1.383(4) . ?
C17 C18 1.387(4) . ?
C17 C21 1.510(3) . ?
C18 C19 1.387(3) . ?
C19 C22 1.504(3) . ?
C23 B1 1.581(4) . ?
C24 C25 1.395(3) . ?
C24 C29 1.391(3) . ?
C25 C26 1.382(4) . ?
C26 C27 1.377(4) . ?
C27 C28 1.380(4) . ?
C28 C29 1.389(4) . ?
C30 C31 1.389(3) . ?
C30 C35 1.394(3) . ?
C31 C32 1.389(3) . ?
C32 C33 1.383(4) . ?
C33 C34 1.379(4) . ?
C34 C35 1.388(3) . ?
C36 C37 1.395(3) . ?
C36 C41 1.387(3) . ?
C37 C38 1.387(4) . ?
C38 C39 1.382(4) . ?
C39 C40 1.371(4) . ?
C40 C41 1.390(4) . ?
O1 C42 1.419(4) . ?
O1 C45 1.423(4) . ?
O1A C42 1.416(5) . ?
O1A C45 1.415(5) . ?
C42 C43 1.487(4) . ?
C43 C44 1.481(4) . ?
C43 C44A 1.484(5) . ?
C45 C44 1.482(4) . ?
C45 C44A 1.481(5) . ?

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
N3 Ni1 P1 102.47(7) . . ?
N3 Ni1 C1 132.38(9) . . ?
C1 Ni1 P1 125.14(7) . . ?
C24 P1 Ni1 116.25(8) . . ?
C24 P1 C30 103.97(10) . . ?
C30 P1 Ni1 109.43(8) . . ?
C36 P1 Ni1 121.16(8) . . ?
C36 P1 C24 100.34(10) . . ?
C36 P1 C30 103.74(10) . . ?
C1 N1 C2 125.5(2) . . ?
C1 N1 C5 115.98(19) . . ?
C5 N1 C2 118.51(19) . . ?
C1 N2 C4 124.70(19) . . ?
C1 N2 C14 118.25(19) . . ?
C14 N2 C4 116.89(18) . . ?
C23 N3 Ni1 163.4(2) . . ?
N1 C1 Ni1 115.07(16) . . ?
N2 C1 Ni1 127.13(16) . . ?
N2 C1 N1 117.1(2) . . ?
C3 C2 N1 111.6(3) . . ?
C3A C2 N1 111.1(3) . . ?
C3 C4 N2 111.3(3) . . ?
C3A C4 N2 111.7(3) . . ?
C6 C5 N1 119.1(2) . . ?
C10 C5 N1 119.1(2) . . ?
C10 C5 C6 121.8(2) . . ?
C5 C6 C11 121.4(2) . . ?
C7 C6 C5 117.9(2) . . ?
C7 C6 C11 120.8(3) . . ?
C6 C7 C8 121.9(2) . . ?
C7 C8 C12 120.9(2) . . ?
C9 C8 C7 118.4(2) . . ?
C9 C8 C12 120.7(2) . . ?
C8 C9 C10 121.9(2) . . ?
C5 C10 C9 117.9(2) . . ?
C5 C10 C13 122.2(2) . . ?
C9 C10 C13 119.9(3) . . ?
C15 C14 N2 119.6(2) . . ?
C15 C14 C19 121.8(2) . . ?
C19 C14 N2 118.5(2) . . ?
C14 C15 C16 117.8(2) . . ?
C14 C15 C20 121.7(2) . . ?
C16 C15 C20 120.5(2) . . ?
C17 C16 C15 121.7(2) . . ?
C16 C17 C18 118.6(2) . . ?
C16 C17 C21 121.0(2) . . ?
C18 C17 C21 120.4(2) . . ?
C17 C18 C19 121.8(2) . . ?
C14 C19 C22 121.0(2) . . ?
C18 C19 C14 118.2(2) . . ?
C18 C19 C22 120.8(2) . . ?
N3 C23 B1 178.0(3) . . ?
C25 C24 P1 121.73(18) . . ?
C29 C24 P1 119.59(18) . . ?
C29 C24 C25 118.7(2) . . ?
C26 C25 C24 120.6(2) . . ?
C27 C26 C25 120.3(2) . . ?
C26 C27 C28 119.9(2) . . ?
C27 C28 C29 120.2(2) . . ?
C28 C29 C24 120.3(2) . . ?
C31 C30 P1 124.57(18) . . ?
C31 C30 C35 118.4(2) . . ?
C35 C30 P1 117.04(17) . . ?
C32 C31 C30 120.6(2) . . ?
C33 C32 C31 120.4(2) . . ?
C34 C33 C32 119.6(2) . . ?
C33 C34 C35 120.2(2) . . ?
C34 C35 C30 120.9(2) . . ?
C37 C36 P1 117.66(18) . . ?
C41 C36 P1 123.47(18) . . ?
C41 C36 C37 118.9(2) . . ?
C38 C37 C36 120.6(3) . . ?
C39 C38 C37 119.6(3) . . ?
C40 C39 C38 120.4(3) . . ?
C39 C40 C41 120.4(3) . . ?
C36 C41 C40 120.2(2) . . ?
C2 C3 C4 119.0(3) . . ?
C2 C3A C4 118.6(3) . . ?
C42 O1 C45 106.7(3) . . ?
C45 O1A C42 107.3(4) . . ?
O1 C42 C43 107.1(3) . . ?
O1A C42 C43 109.4(3) . . ?
C44 C43 C42 106.6(3) . . ?
C44A C43 C42 94.6(7) . . ?
O1 C45 C44 108.5(3) . . ?
O1A C45 C44A 95.6(8) . . ?
C43 C44 C45 104.6(3) . . ?
C45 C44A C43 104.5(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
;
####################################################################### 
# 
# 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_k14mkw21
_database_code_depnum_ccdc_archive 'CCDC 1578639'
_audit_update_record             
;
2017-10-07 deposited with the CCDC.
2017-12-04 downloaded from the CCDC.
;
_audit_creation_date             2017-10-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C41 H43 N2 Ni O P, F6 P, C4 H8 O'
_chemical_formula_sum            'C45 H51 F6 N2 Ni O2 P2'
_chemical_formula_weight         886.53
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'
Ni Ni 0.3393 1.1124 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   14.3080(3)
_cell_length_b                   16.4910(3)
_cell_length_c                   18.8500(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.1450(10)
_cell_angle_gamma                90
_cell_volume                     4429.80(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    44246
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      24.713
_cell_measurement_theta_min      2.910
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.894
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1852
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.930
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41528
_diffrn_reflns_point_group_measured_fraction_full 0.930
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.702
_diffrn_reflns_theta_min         3.647
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6217
_reflns_number_total             7457
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV 1997-2004)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski, Minor 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         7457
_refine_ls_number_restraints     128
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.132
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0459P)²+4.8724P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1154
_refine_special_details          
;
The asymmetric unit comprises one cationic nickel containing species, 
one PF6 anion and one THF molecule. The crystal was small - which 
contributed to weak diffraction at higher Bragg angles. Hence, 
data were truncated to a theta value of 24.7 degrees.

F1, F2, F5 and F6 were each disordered over 2 sites in a 60:40 
ratio. F...F and P-F distances restrained to being similar in 
the disordered region. ADP restraints also added for 
fractional-occupancy fluorine atoms to assist convergence. 

;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F1-F2 \\sim F2-F6 \\sim F6-F5 \\sim F5-F1 \\sim F1A-F2A \\sim F2A-F6A \\sim
F6A-F5A \\sim F5A-F1A
 with sigma of 0.005
 P2-F1 \\sim P2-F2 \\sim P2-F6 \\sim P2-F5 \\sim P2-F1A \\sim P2-F2A \\sim
P2-F6A \\sim P2-F5A
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
F2 \\sim F2A: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.01
F6 \\sim F6A: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.01
F5 \\sim F5A: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.01
F1 \\sim F1A: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.01
Uanis(F1A) \\sim Ueq, Uanis(F2A) \\sim Ueq, Uanis(F6A) \\sim Ueq, Uanis(F5A)
\\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F5) \\sim Ueq,
Uanis(F6) \\sim Ueq: with sigma of 0.015 and sigma for terminal atoms of 0.03
4. Others
 Fixed Sof: F1(0.6) F2(0.6) F5(0.6) F6(0.6) F1A(0.4) F2A(0.4) F5A(0.4) F6A(0.4)
5.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C42(H42A,H42B), C43(H43A,H43B),
 C44(H44A,H44B), C45(H45A,H45B)
5.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C16(H16), C18(H18), C25(H25), C26(H26), C27(H27), C28(H28),
 C29(H29), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C37(H37), C38(H38),
  C39(H39), C40(H40), C41(H41)
5.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.29070(2) 0.08264(2) 0.75981(2) 0.03107(12) Uani 1 1 d . . . . .
P1 P 0.31769(5) 0.14480(4) 0.86516(4) 0.03131(17) Uani 1 1 d . . . . .
O1 O 0.4420(2) -0.03657(17) 0.76751(16) 0.0758(8) Uani 1 1 d . . . . .
N1 N 0.24567(15) 0.09577(13) 0.60879(11) 0.0306(5) Uani 1 1 d . . . . .
N2 N 0.13772(15) 0.02348(13) 0.66637(11) 0.0314(5) Uani 1 1 d . . . . .
C1 C 0.21740(18) 0.06592(15) 0.66908(14) 0.0298(6) Uani 1 1 d . . . . .
C2 C 0.1932(2) 0.08694(19) 0.53812(14) 0.0390(7) Uani 1 1 d . . . . .
H2A H 0.2157 0.0386 0.5135 0.047 Uiso 1 1 calc R . . . .
H2B H 0.2031 0.1353 0.5085 0.047 Uiso 1 1 calc R . . . .
C3 C 0.0895(2) 0.07783(18) 0.54835(16) 0.0398(7) Uani 1 1 d . . . . .
H3A H 0.0651 0.1295 0.5661 0.048 Uiso 1 1 calc R . . . .
H3B H 0.0542 0.0652 0.5021 0.048 Uiso 1 1 calc R . . . .
C4 C 0.07507(19) 0.01071(17) 0.60098(14) 0.0360(6) Uani 1 1 d . . . . .
H4A H 0.0089 0.0104 0.6126 0.043 Uiso 1 1 calc R . . . .
H4B H 0.0888 -0.0424 0.5797 0.043 Uiso 1 1 calc R . . . .
C5 C 0.32979(18) 0.14457(16) 0.61474(13) 0.0300(6) Uani 1 1 d . . . . .
C6 C 0.41545(19) 0.10855(17) 0.60289(14) 0.0340(6) Uani 1 1 d . . . . .
C7 C 0.49531(19) 0.15681(18) 0.61009(14) 0.0380(6) Uani 1 1 d . . . . .
H7 H 0.5543 0.1333 0.6030 0.046 Uiso 1 1 calc R . . . .
C8 C 0.4913(2) 0.23834(19) 0.62735(15) 0.0404(7) Uani 1 1 d . . . . .
C9 C 0.4053(2) 0.27216(18) 0.63835(15) 0.0406(7) Uani 1 1 d . . . . .
H9 H 0.4022 0.3279 0.6508 0.049 Uiso 1 1 calc R . . . .
C10 C 0.32281(18) 0.22649(17) 0.63165(14) 0.0339(6) Uani 1 1 d . . . . .
C11 C 0.4214(2) 0.02045(19) 0.58205(17) 0.0442(7) Uani 1 1 d . . . . .
H11A H 0.3957 0.0137 0.5324 0.066 Uiso 1 1 calc GR . . . .
H11B H 0.3852 -0.0125 0.6131 0.066 Uiso 1 1 calc GR . . . .
H11C H 0.4871 0.0030 0.5871 0.066 Uiso 1 1 calc GR . . . .
C12 C 0.5793(2) 0.2902(2) 0.6315(2) 0.0601(9) Uani 1 1 d . . . . .
H12A H 0.6342 0.2563 0.6451 0.090 Uiso 1 1 calc GR . . . .
H12B H 0.5746 0.3329 0.6673 0.090 Uiso 1 1 calc GR . . . .
H12C H 0.5858 0.3150 0.5850 0.090 Uiso 1 1 calc GR . . . .
C13 C 0.2290(2) 0.26573(19) 0.63998(18) 0.0457(7) Uani 1 1 d . . . . .
H13A H 0.1888 0.2607 0.5953 0.069 Uiso 1 1 calc GR . . . .
H13B H 0.2384 0.3232 0.6517 0.069 Uiso 1 1 calc GR . . . .
H13C H 0.1991 0.2387 0.6783 0.069 Uiso 1 1 calc GR . . . .
C14 C 0.10793(18) -0.00697(16) 0.73292(14) 0.0335(6) Uani 1 1 d . . . . .
C15 C 0.05517(19) 0.04394(18) 0.77294(16) 0.0391(7) Uani 1 1 d . . . . .
C16 C 0.0265(2) 0.0129(2) 0.83632(17) 0.0485(8) Uani 1 1 d . . . . .
H16 H -0.0078 0.0469 0.8653 0.058 Uiso 1 1 calc R . . . .
C17 C 0.0465(2) -0.0656(2) 0.85832(18) 0.0516(8) Uani 1 1 d . . . . .
C18 C 0.0985(2) -0.1143(2) 0.81707(17) 0.0464(7) Uani 1 1 d . . . . .
H18 H 0.1126 -0.1682 0.8322 0.056 Uiso 1 1 calc R . . . .
C19 C 0.13086(19) -0.08642(17) 0.75379(16) 0.0385(6) Uani 1 1 d . . . . .
C20 C 0.0287(2) 0.12890(19) 0.74880(18) 0.0471(7) Uani 1 1 d . . . . .
H20A H 0.0858 0.1606 0.7441 0.071 Uiso 1 1 calc GR . . . .
H20B H -0.0081 0.1547 0.7840 0.071 Uiso 1 1 calc GR . . . .
H20C H -0.0087 0.1266 0.7027 0.071 Uiso 1 1 calc GR . . . .
C21 C 0.0128(3) -0.0978(3) 0.9271(2) 0.0757(12) Uani 1 1 d . . . . .
H21A H 0.0063 -0.1569 0.9240 0.114 Uiso 1 1 calc GR . . . .
H21B H -0.0481 -0.0736 0.9345 0.114 Uiso 1 1 calc GR . . . .
H21C H 0.0584 -0.0838 0.9671 0.114 Uiso 1 1 calc GR . . . .
C22 C 0.1891(2) -0.14072(18) 0.71116(18) 0.0465(7) Uani 1 1 d . . . . .
H22A H 0.1567 -0.1492 0.6637 0.070 Uiso 1 1 calc GR . . . .
H22B H 0.1984 -0.1931 0.7354 0.070 Uiso 1 1 calc GR . . . .
H22C H 0.2502 -0.1153 0.7066 0.070 Uiso 1 1 calc GR . . . .
C23 C 0.3822(2) 0.00865(19) 0.76424(15) 0.0419(7) Uani 1 1 d . . . . .
C24 C 0.42205(19) 0.20769(16) 0.87263(14) 0.0338(6) Uani 1 1 d . . . . .
C25 C 0.4422(2) 0.26249(18) 0.92844(15) 0.0435(7) Uani 1 1 d . . . . .
H25 H 0.3984 0.2709 0.9627 0.052 Uiso 1 1 calc R . . . .
C26 C 0.5265(3) 0.3045(2) 0.93347(17) 0.0522(8) Uani 1 1 d . . . . .
H26 H 0.5405 0.3413 0.9718 0.063 Uiso 1 1 calc R . . . .
C27 C 0.5898(2) 0.2937(2) 0.88391(17) 0.0509(8) Uani 1 1 d . . . . .
H27 H 0.6476 0.3224 0.8884 0.061 Uiso 1 1 calc R . . . .
C28 C 0.5698(2) 0.2413(2) 0.82759(18) 0.0504(8) Uani 1 1 d . . . . .
H28 H 0.6133 0.2344 0.7928 0.060 Uiso 1 1 calc R . . . .
C29 C 0.4856(2) 0.19869(18) 0.82200(16) 0.0417(7) Uani 1 1 d . . . . .
H29 H 0.4716 0.1630 0.7830 0.050 Uiso 1 1 calc R . . . .
C30 C 0.22068(19) 0.21013(17) 0.88430(14) 0.0353(6) Uani 1 1 d . . . . .
C31 C 0.2068(2) 0.28182(19) 0.84527(17) 0.0467(7) Uani 1 1 d . . . . .
H31 H 0.2527 0.2992 0.8152 0.056 Uiso 1 1 calc R . . . .
C32 C 0.1270(3) 0.3275(2) 0.85019(19) 0.0556(9) Uani 1 1 d . . . . .
H32 H 0.1179 0.3759 0.8231 0.067 Uiso 1 1 calc R . . . .
C33 C 0.0601(2) 0.3032(2) 0.89414(18) 0.0525(8) Uani 1 1 d . . . . .
H33 H 0.0048 0.3345 0.8969 0.063 Uiso 1 1 calc R . . . .
C34 C 0.0738(2) 0.2339(2) 0.93395(18) 0.0512(8) Uani 1 1 d . . . . .
H34 H 0.0284 0.2179 0.9650 0.061 Uiso 1 1 calc R . . . .
C35 C 0.1539(2) 0.18661(19) 0.92908(16) 0.0430(7) Uani 1 1 d . . . . .
H35 H 0.1626 0.1384 0.9564 0.052 Uiso 1 1 calc R . . . .
C36 C 0.3307(2) 0.06990(16) 0.93615(15) 0.0348(6) Uani 1 1 d . . . . .
C37 C 0.2803(2) -0.00185(18) 0.92567(16) 0.0442(7) Uani 1 1 d . . . . .
H37 H 0.2397 -0.0086 0.8834 0.053 Uiso 1 1 calc R . . . .
C38 C 0.2882(3) -0.0636(2) 0.97561(19) 0.0538(8) Uani 1 1 d . . . . .
H38 H 0.2528 -0.1121 0.9681 0.065 Uiso 1 1 calc R . . . .
C39 C 0.3484(3) -0.0535(2) 1.0367(2) 0.0620(10) Uani 1 1 d . . . . .
H39 H 0.3550 -0.0957 1.0711 0.074 Uiso 1 1 calc R . . . .
C40 C 0.3985(3) 0.0168(2) 1.0480(2) 0.0729(12) Uani 1 1 d . . . . .
H40 H 0.4392 0.0231 1.0902 0.088 Uiso 1 1 calc R . . . .
C41 C 0.3902(3) 0.0791(2) 0.99784(17) 0.0527(8) Uani 1 1 d . . . . .
H41 H 0.4251 0.1278 1.0059 0.063 Uiso 1 1 calc R . . . .
P2 P 0.19019(6) -0.15921(5) 0.45183(5) 0.0511(2) Uani 1 1 d D . . . .
F3 F 0.24177(19) -0.24097(14) 0.47539(15) 0.0879(8) Uani 1 1 d . . . . .
F4 F 0.13835(14) -0.07647(12) 0.43011(13) 0.0691(6) Uani 1 1 d . . . . .
F1 F 0.2871(3) -0.1165(5) 0.4575(3) 0.0818(18) Uani 0.6 1 d D U P A 1
F2 F 0.2028(4) -0.1809(5) 0.3717(2) 0.0888(17) Uani 0.6 1 d D U P A 1
F5 F 0.1760(6) -0.1392(7) 0.5301(3) 0.159(3) Uani 0.6 1 d D U P A 1
F6 F 0.0956(3) -0.2089(4) 0.4444(4) 0.140(3) Uani 0.6 1 d D U P A 1
F1A F 0.2810(5) -0.1230(8) 0.4235(4) 0.091(3) Uani 0.4 1 d D U P A 2
F2A F 0.1590(7) -0.1937(8) 0.3774(3) 0.121(4) Uani 0.4 1 d D U P A 2
F5A F 0.2222(7) -0.1221(8) 0.5272(3) 0.132(4) Uani 0.4 1 d D U P A 2
F6A F 0.0954(4) -0.1849(6) 0.4800(5) 0.150(4) Uani 0.4 1 d D U P A 2
O2 O 0.2780(2) 0.06969(18) 0.24420(19) 0.0930(10) Uani 1 1 d . . . . .
C42 C 0.2170(4) 0.0205(3) 0.2015(4) 0.117(2) Uani 1 1 d . . . . .
H42A H 0.2259 0.0300 0.1507 0.140 Uiso 1 1 calc R . . . .
H42B H 0.1512 0.0340 0.2092 0.140 Uiso 1 1 calc R . . . .
C43 C 0.2359(4) -0.0653(3) 0.2196(3) 0.0955(15) Uani 1 1 d . . . . .
H43A H 0.1902 -0.0868 0.2512 0.115 Uiso 1 1 calc R . . . .
H43B H 0.2346 -0.0994 0.1763 0.115 Uiso 1 1 calc R . . . .
C44 C 0.3310(4) -0.0610(3) 0.2564(3) 0.1053(18) Uani 1 1 d . . . . .
H44A H 0.3793 -0.0641 0.2221 0.126 Uiso 1 1 calc R . . . .
H44B H 0.3415 -0.1054 0.2916 0.126 Uiso 1 1 calc R . . . .
C45 C 0.3329(4) 0.0217(3) 0.2935(3) 0.0959(16) Uani 1 1 d . . . . .
H45A H 0.3051 0.0187 0.3396 0.115 Uiso 1 1 calc R . . . .
H45B H 0.3978 0.0430 0.3015 0.115 Uiso 1 1 calc R . . . .


_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 P1 2.2374(7) . ?
Ni1 C1 1.944(3) . ?
Ni1 C23 1.786(3) . ?
P1 C24 1.813(3) . ?
P1 C30 1.819(3) . ?
P1 C36 1.818(3) . ?
O1 C23 1.133(4) . ?
N1 C1 1.334(3) . ?
N1 C2 1.477(3) . ?
N1 C5 1.444(3) . ?
N2 C1 1.335(3) . ?
N2 C4 1.473(3) . ?
N2 C14 1.450(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.520(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.513(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.398(4) . ?
C5 C10 1.394(4) . ?
C6 C7 1.389(4) . ?
C6 C11 1.509(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(4) . ?
C8 C9 1.384(4) . ?
C8 C12 1.518(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.396(4) . ?
C10 C13 1.510(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.395(4) . ?
C14 C19 1.399(4) . ?
C15 C16 1.394(4) . ?
C15 C20 1.511(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(5) . ?
C17 C18 1.381(5) . ?
C17 C21 1.519(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.396(4) . ?
C19 C22 1.504(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 C25 1.397(4) . ?
C24 C29 1.384(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.370(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.397(4) . ?
C30 C35 1.386(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.378(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.379(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.372(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.396(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.390(4) . ?
C36 C41 1.387(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.385(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.385(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.369(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.394(5) . ?
C41 H41 0.9500 . ?
P2 F3 1.582(2) . ?
P2 F4 1.589(2) . ?
P2 F1 1.550(3) . ?
P2 F2 1.578(3) . ?
P2 F5 1.544(3) . ?
P2 F6 1.577(3) . ?
P2 F1A 1.567(4) . ?
P2 F2A 1.542(3) . ?
P2 F5A 1.577(4) . ?
P2 F6A 1.559(3) . ?
O2 C42 1.394(6) . ?
O2 C45 1.406(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.475(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.472(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.532(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?

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
C1 Ni1 P1 151.93(8) . . ?
C23 Ni1 P1 101.77(10) . . ?
C23 Ni1 C1 106.24(12) . . ?
C24 P1 Ni1 113.98(9) . . ?
C24 P1 C30 106.47(13) . . ?
C24 P1 C36 107.60(13) . . ?
C30 P1 Ni1 111.93(9) . . ?
C36 P1 Ni1 109.89(9) . . ?
C36 P1 C30 106.61(13) . . ?
C1 N1 C2 124.3(2) . . ?
C1 N1 C5 117.0(2) . . ?
C5 N1 C2 118.6(2) . . ?
C1 N2 C4 124.1(2) . . ?
C1 N2 C14 117.7(2) . . ?
C14 N2 C4 118.1(2) . . ?
N1 C1 Ni1 121.08(18) . . ?
N1 C1 N2 118.9(2) . . ?
N2 C1 Ni1 119.97(19) . . ?
N1 C2 H2A 110.0 . . ?
N1 C2 H2B 110.0 . . ?
N1 C2 C3 108.6(2) . . ?
H2A C2 H2B 108.4 . . ?
C3 C2 H2A 110.0 . . ?
C3 C2 H2B 110.0 . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 C2 110.3(2) . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
N2 C4 C3 109.6(2) . . ?
N2 C4 H4A 109.7 . . ?
N2 C4 H4B 109.8 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C6 C5 N1 119.2(2) . . ?
C10 C5 N1 118.8(2) . . ?
C10 C5 C6 122.0(2) . . ?
C5 C6 C11 121.4(2) . . ?
C7 C6 C5 117.8(3) . . ?
C7 C6 C11 120.8(3) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 C6 121.9(3) . . ?
C8 C7 H7 119.1 . . ?
C7 C8 C12 120.5(3) . . ?
C9 C8 C7 118.8(3) . . ?
C9 C8 C12 120.6(3) . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.7(3) . . ?
C10 C9 H9 119.2 . . ?
C5 C10 C9 117.8(3) . . ?
C5 C10 C13 121.4(2) . . ?
C9 C10 C13 120.7(3) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 N2 118.3(2) . . ?
C15 C14 C19 122.4(3) . . ?
C19 C14 N2 119.2(3) . . ?
C14 C15 C20 121.9(3) . . ?
C16 C15 C14 117.2(3) . . ?
C16 C15 C20 120.9(3) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 C15 122.1(3) . . ?
C17 C16 H16 118.9 . . ?
C16 C17 C21 120.8(3) . . ?
C18 C17 C16 118.9(3) . . ?
C18 C17 C21 120.3(3) . . ?
C17 C18 H18 119.1 . . ?
C17 C18 C19 121.8(3) . . ?
C19 C18 H18 119.1 . . ?
C14 C19 C22 122.3(3) . . ?
C18 C19 C14 117.5(3) . . ?
C18 C19 C22 120.2(3) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C23 Ni1 178.0(3) . . ?
C25 C24 P1 122.8(2) . . ?
C29 C24 P1 118.2(2) . . ?
C29 C24 C25 119.0(3) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.6(3) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.8(3) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.1(3) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.6(3) . . ?
C29 C28 H28 120.2 . . ?
C24 C29 C28 120.8(3) . . ?
C24 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C31 C30 P1 118.1(2) . . ?
C35 C30 P1 122.4(2) . . ?
C35 C30 C31 119.0(3) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.4(3) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(3) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.8(3) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.5(3) . . ?
C35 C34 H34 119.8 . . ?
C30 C35 C34 119.9(3) . . ?
C30 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C37 C36 P1 117.1(2) . . ?
C41 C36 P1 123.9(2) . . ?
C41 C36 C37 119.0(3) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 C36 121.3(3) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 H38 120.6 . . ?
C37 C38 C39 118.9(3) . . ?
C39 C38 H38 120.6 . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.6(3) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C41 120.5(3) . . ?
C41 C40 H40 119.7 . . ?
C36 C41 C40 119.7(3) . . ?
C36 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
F3 P2 F4 178.62(15) . . ?
F1 P2 F3 88.6(3) . . ?
F1 P2 F4 91.2(3) . . ?
F1 P2 F2 89.48(17) . . ?
F1 P2 F6 175.5(4) . . ?
F2 P2 F3 89.2(4) . . ?
F2 P2 F4 92.2(4) . . ?
F5 P2 F3 90.7(5) . . ?
F5 P2 F4 88.0(5) . . ?
F5 P2 F1 91.74(19) . . ?
F5 P2 F2 178.8(3) . . ?
F5 P2 F6 90.62(19) . . ?
F6 P2 F3 87.6(3) . . ?
F6 P2 F4 92.6(3) . . ?
F6 P2 F2 88.16(18) . . ?
F1A P2 F3 92.3(5) . . ?
F1A P2 F4 88.1(5) . . ?
F1A P2 F5A 88.6(2) . . ?
F2A P2 F3 91.8(6) . . ?
F2A P2 F4 89.6(6) . . ?
F2A P2 F1A 90.7(2) . . ?
F2A P2 F5A 178.8(7) . . ?
F2A P2 F6A 91.1(2) . . ?
F5A P2 F3 89.3(5) . . ?
F5A P2 F4 89.4(5) . . ?
F6A P2 F3 94.1(4) . . ?
F6A P2 F4 85.4(4) . . ?
F6A P2 F1A 173.3(6) . . ?
F6A P2 F5A 89.4(2) . . ?
C42 O2 C45 109.8(4) . . ?
O2 C42 H42A 109.8 . . ?
O2 C42 H42B 109.8 . . ?
O2 C42 C43 109.4(4) . . ?
H42A C42 H42B 108.2 . . ?
C43 C42 H42A 109.8 . . ?
C43 C42 H42B 109.8 . . ?
C42 C43 H43A 111.4 . . ?
C42 C43 H43B 111.4 . . ?
H43A C43 H43B 109.3 . . ?
C44 C43 C42 101.9(4) . . ?
C44 C43 H43A 111.4 . . ?
C44 C43 H43B 111.4 . . ?
C43 C44 H44A 111.0 . . ?
C43 C44 H44B 111.0 . . ?
C43 C44 C45 103.7(4) . . ?
H44A C44 H44B 109.0 . . ?
C45 C44 H44A 111.0 . . ?
C45 C44 H44B 111.0 . . ?
O2 C45 C44 102.3(4) . . ?
O2 C45 H45A 111.3 . . ?
O2 C45 H45B 111.3 . . ?
C44 C45 H45A 111.3 . . ?
C44 C45 H45B 111.3 . . ?
H45A C45 H45B 109.2 . . ?

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
Ni1 P1 C24 C25 168.3(2) . . . . ?
Ni1 P1 C24 C29 -14.0(3) . . . . ?
Ni1 P1 C30 C31 -71.4(2) . . . . ?
Ni1 P1 C30 C35 100.2(2) . . . . ?
Ni1 P1 C36 C37 -31.0(2) . . . . ?
Ni1 P1 C36 C41 146.3(3) . . . . ?
P1 C24 C25 C26 175.5(2) . . . . ?
P1 C24 C29 C28 -175.7(2) . . . . ?
P1 C30 C31 C32 170.6(3) . . . . ?
P1 C30 C35 C34 -170.8(2) . . . . ?
P1 C36 C37 C38 177.7(3) . . . . ?
P1 C36 C41 C40 -177.2(3) . . . . ?
N1 C2 C3 C4 -52.4(3) . . . . ?
N1 C5 C6 C7 -179.0(2) . . . . ?
N1 C5 C6 C11 1.7(4) . . . . ?
N1 C5 C10 C9 178.9(2) . . . . ?
N1 C5 C10 C13 -3.2(4) . . . . ?
N2 C14 C15 C16 179.3(2) . . . . ?
N2 C14 C15 C20 0.0(4) . . . . ?
N2 C14 C19 C18 -178.1(2) . . . . ?
N2 C14 C19 C22 2.7(4) . . . . ?
C1 N1 C2 C3 27.0(4) . . . . ?
C1 N1 C5 C6 97.0(3) . . . . ?
C1 N1 C5 C10 -83.4(3) . . . . ?
C1 N2 C4 C3 -23.9(4) . . . . ?
C1 N2 C14 C15 86.0(3) . . . . ?
C1 N2 C14 C19 -95.6(3) . . . . ?
C2 N1 C1 Ni1 -178.9(2) . . . . ?
C2 N1 C1 N2 1.6(4) . . . . ?
C2 N1 C5 C6 -87.2(3) . . . . ?
C2 N1 C5 C10 92.3(3) . . . . ?
C2 C3 C4 N2 51.3(3) . . . . ?
C4 N2 C1 Ni1 177.0(2) . . . . ?
C4 N2 C1 N1 -3.5(4) . . . . ?
C4 N2 C14 C15 -89.8(3) . . . . ?
C4 N2 C14 C19 88.6(3) . . . . ?
C5 N1 C1 Ni1 -3.4(3) . . . . ?
C5 N1 C1 N2 177.1(2) . . . . ?
C5 N1 C2 C3 -148.4(2) . . . . ?
C5 C6 C7 C8 -1.0(4) . . . . ?
C6 C5 C10 C9 -1.6(4) . . . . ?
C6 C5 C10 C13 176.3(3) . . . . ?
C6 C7 C8 C9 0.6(4) . . . . ?
C6 C7 C8 C12 -177.2(3) . . . . ?
C7 C8 C9 C10 -0.8(4) . . . . ?
C8 C9 C10 C5 1.2(4) . . . . ?
C8 C9 C10 C13 -176.7(3) . . . . ?
C10 C5 C6 C7 1.5(4) . . . . ?
C10 C5 C6 C11 -177.8(3) . . . . ?
C11 C6 C7 C8 178.3(3) . . . . ?
C12 C8 C9 C10 177.1(3) . . . . ?
C14 N2 C1 Ni1 1.5(3) . . . . ?
C14 N2 C1 N1 -178.9(2) . . . . ?
C14 N2 C4 C3 151.5(2) . . . . ?
C14 C15 C16 C17 -1.9(4) . . . . ?
C15 C14 C19 C18 0.3(4) . . . . ?
C15 C14 C19 C22 -179.0(3) . . . . ?
C15 C16 C17 C18 1.6(5) . . . . ?
C15 C16 C17 C21 -178.9(3) . . . . ?
C16 C17 C18 C19 -0.3(5) . . . . ?
C17 C18 C19 C14 -0.6(4) . . . . ?
C17 C18 C19 C22 178.6(3) . . . . ?
C19 C14 C15 C16 1.0(4) . . . . ?
C19 C14 C15 C20 -178.4(3) . . . . ?
C20 C15 C16 C17 177.4(3) . . . . ?
C21 C17 C18 C19 -179.8(3) . . . . ?
C24 P1 C30 C31 53.8(3) . . . . ?
C24 P1 C30 C35 -134.6(2) . . . . ?
C24 P1 C36 C37 -155.6(2) . . . . ?
C24 P1 C36 C41 21.6(3) . . . . ?
C24 C25 C26 C27 0.8(5) . . . . ?
C25 C24 C29 C28 2.1(4) . . . . ?
C25 C26 C27 C28 0.8(5) . . . . ?
C26 C27 C28 C29 -0.9(5) . . . . ?
C27 C28 C29 C24 -0.6(5) . . . . ?
C29 C24 C25 C26 -2.2(4) . . . . ?
C30 P1 C24 C25 44.4(3) . . . . ?
C30 P1 C24 C29 -137.9(2) . . . . ?
C30 P1 C36 C37 90.5(2) . . . . ?
C30 P1 C36 C41 -92.3(3) . . . . ?
C30 C31 C32 C33 0.5(5) . . . . ?
C31 C30 C35 C34 0.8(4) . . . . ?
C31 C32 C33 C34 0.9(5) . . . . ?
C32 C33 C34 C35 -1.4(5) . . . . ?
C33 C34 C35 C30 0.6(5) . . . . ?
C35 C30 C31 C32 -1.3(5) . . . . ?
C36 P1 C24 C25 -69.6(3) . . . . ?
C36 P1 C24 C29 108.1(2) . . . . ?
C36 P1 C30 C31 168.4(2) . . . . ?
C36 P1 C30 C35 -20.0(3) . . . . ?
C36 C37 C38 C39 -0.7(5) . . . . ?
C37 C36 C41 C40 0.0(5) . . . . ?
C37 C38 C39 C40 0.8(6) . . . . ?
C38 C39 C40 C41 -0.5(7) . . . . ?
C39 C40 C41 C36 0.0(6) . . . . ?
C41 C36 C37 C38 0.3(5) . . . . ?
O2 C42 C43 C44 -18.9(7) . . . . ?
C42 O2 C45 C44 24.1(6) . . . . ?
C42 C43 C44 C45 32.5(6) . . . . ?
C43 C44 C45 O2 -35.4(6) . . . . ?
C45 O2 C42 C43 -3.9(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_k13mkw37
_database_code_depnum_ccdc_archive 'CCDC 1578638'
_audit_update_record             
;
2017-10-07 deposited with the CCDC.
2017-12-04 downloaded from the CCDC.
;
_audit_creation_date             2017-10-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C29 H36.5 N2 Ni0.5, B C24 F20'
_chemical_formula_sum            'C53 H36.50 B F20 N2 Ni0.50'
_chemical_formula_weight         1121.50
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.5490(3)
_cell_length_b                   10.3280(1)
_cell_length_c                   28.8100(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.9770(10)
_cell_angle_gamma                90
_cell_volume                     9374.73(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    88141
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.935
_exptl_absorpt_coefficient_mu    0.341
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4540
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            75915
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.436
_diffrn_reflns_theta_min         3.539
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7438
_reflns_number_total             10665
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         10665
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0503
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0353P)²+13.8448P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1192
_refine_special_details          
;
The cation in the asymmetric unit is of k13mkw37 is disordered. 
In particular, there is a 50:50 ratio of the tolyl-Ni-carbene 
moiety present versus the tolyl-imidazolium pair which is stabilised by a C-H...pi 
interaction. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Ni1(0.5) H1(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C7(H7), C9(H9), C16(H16), C18(H18), C24(H24), C25(H25), C26(H26),
 C27(H27), C28(H28)
3.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.15475(2) 0.05976(6) -0.12546(2) 0.02957(15) Uani 0.5 1 d . . P A 1
F1 F 0.20330(4) 0.13742(14) 0.19843(4) 0.0353(3) Uani 1 1 d . . . . .
F2 F 0.27851(4) 0.02846(14) 0.19230(5) 0.0404(4) Uani 1 1 d . . . . .
F3 F 0.30854(4) -0.03294(13) 0.10798(5) 0.0405(4) Uani 1 1 d . . . . .
F4 F 0.25779(4) 0.00657(15) 0.02941(5) 0.0438(4) Uani 1 1 d . . . . .
F5 F 0.18020(4) 0.10116(14) 0.03480(5) 0.0358(3) Uani 1 1 d . . . . .
F6 F 0.13288(4) -0.01651(14) 0.19330(5) 0.0364(3) Uani 1 1 d . . . . .
F7 F 0.10568(5) -0.25974(14) 0.18821(6) 0.0480(4) Uani 1 1 d . . . . .
F8 F 0.07641(5) -0.36164(14) 0.10549(6) 0.0522(4) Uani 1 1 d . . . . .
F9 F 0.06852(5) -0.20536(16) 0.02909(6) 0.0525(4) Uani 1 1 d . . . . .
F10 F 0.09273(5) 0.03935(15) 0.03354(5) 0.0417(4) Uani 1 1 d . . . . .
F11 F 0.06240(4) 0.14404(14) 0.18252(5) 0.0367(3) Uani 1 1 d . . . . .
F12 F 0.04568(5) 0.30398(16) 0.25091(5) 0.0505(4) Uani 1 1 d . . . . .
F13 F 0.09680(5) 0.51011(16) 0.27216(6) 0.0544(4) Uani 1 1 d . . . . .
F14 F 0.16714(5) 0.55081(14) 0.22243(5) 0.0437(4) Uani 1 1 d . . . . .
F15 F 0.18512(4) 0.39138(13) 0.15387(5) 0.0362(3) Uani 1 1 d . . . . .
F16 F 0.04954(4) 0.22199(15) 0.08902(5) 0.0443(4) Uani 1 1 d . . . . .
F17 F 0.01866(4) 0.38685(17) 0.02546(6) 0.0552(5) Uani 1 1 d . . . . .
F18 F 0.07204(5) 0.53736(15) -0.02327(5) 0.0501(4) Uani 1 1 d . . . . .
F19 F 0.15698(5) 0.51986(14) -0.00478(5) 0.0444(4) Uani 1 1 d . . . . .
F20 F 0.18919(4) 0.35530(13) 0.05818(5) 0.0345(3) Uani 1 1 d . . . . .
N1 N 0.12462(6) -0.17254(19) -0.11824(7) 0.0289(4) Uani 1 1 d . . . . .
N2 N 0.06593(6) -0.04203(19) -0.13248(7) 0.0289(4) Uani 1 1 d . . . . .
C1 C 0.10749(7) -0.0566(2) -0.12634(8) 0.0258(5) Uani 1 1 d . . . . .
H1 H 0.1254 0.0170 -0.1277 0.031 Uiso 0.5 1 calc R . P A 2
C2 C 0.09947(8) -0.2912(2) -0.11290(9) 0.0361(6) Uani 1 1 d . . . . .
H2A H 0.1137 -0.3484 -0.0893 0.043 Uiso 1 1 calc R . . . .
H2B H 0.0970 -0.3387 -0.1428 0.043 Uiso 1 1 calc R . . . .
C3 C 0.05574(8) -0.2540(3) -0.09786(9) 0.0379(6) Uani 1 1 d . . . . .
H3A H 0.0373 -0.3315 -0.0983 0.046 Uiso 1 1 calc R . . . .
H3B H 0.0580 -0.2202 -0.0657 0.046 Uiso 1 1 calc R . . . .
C4 C 0.03621(8) -0.1519(2) -0.13000(10) 0.0377(6) Uani 1 1 d . . . . .
H4A H 0.0304 -0.1889 -0.1614 0.045 Uiso 1 1 calc R . . . .
H4B H 0.0090 -0.1219 -0.1181 0.045 Uiso 1 1 calc R . . . .
C5 C 0.17046(7) -0.1783(2) -0.11429(8) 0.0259(5) Uani 1 1 d . . . . .
C6 C 0.19108(7) -0.1714(2) -0.07004(8) 0.0270(5) Uani 1 1 d . . . . .
C7 C 0.23509(7) -0.1769(2) -0.06720(8) 0.0303(5) Uani 1 1 d . . . . .
H7 H 0.2497 -0.1712 -0.0376 0.036 Uiso 1 1 calc R . . . .
C8 C 0.25853(7) -0.1906(2) -0.10681(9) 0.0315(5) Uani 1 1 d . . . . .
C9 C 0.23680(7) -0.1984(2) -0.14974(9) 0.0321(5) Uani 1 1 d . . . . .
H9 H 0.2525 -0.2080 -0.1768 0.038 Uiso 1 1 calc R . . . .
C10 C 0.19274(7) -0.1926(2) -0.15467(8) 0.0298(5) Uani 1 1 d . . . . .
C11 C 0.16624(8) -0.1571(3) -0.02717(8) 0.0363(6) Uani 1 1 d . . . . .
H11A H 0.1859 -0.1499 0.0002 0.055 Uiso 1 1 calc GR . . . .
H11B H 0.1480 -0.2331 -0.0239 0.055 Uiso 1 1 calc GR . . . .
H11C H 0.1486 -0.0791 -0.0299 0.055 Uiso 1 1 calc GR . . . .
C12 C 0.30629(8) -0.1993(3) -0.10274(11) 0.0452(7) Uani 1 1 d . . . . .
H12A H 0.3169 -0.1532 -0.0748 0.068 Uiso 1 1 calc GR . . . .
H12B H 0.3181 -0.1601 -0.1302 0.068 Uiso 1 1 calc GR . . . .
H12C H 0.3149 -0.2904 -0.1006 0.068 Uiso 1 1 calc GR . . . .
C13 C 0.17009(9) -0.2048(3) -0.20151(9) 0.0475(7) Uani 1 1 d . . . . .
H13A H 0.1590 -0.1200 -0.2114 0.071 Uiso 1 1 calc GR . . . .
H13B H 0.1465 -0.2661 -0.1997 0.071 Uiso 1 1 calc GR . . . .
H13C H 0.1899 -0.2363 -0.2240 0.071 Uiso 1 1 calc GR . . . .
C14 C 0.04863(7) 0.0862(2) -0.14148(8) 0.0294(5) Uani 1 1 d . . . . .
C15 C 0.03457(7) 0.1589(3) -0.10473(8) 0.0343(6) Uani 1 1 d . . . . .
C16 C 0.01884(8) 0.2824(3) -0.11419(9) 0.0376(6) Uani 1 1 d . . . . .
H16 H 0.0090 0.3332 -0.0894 0.045 Uiso 1 1 calc R . . . .
C17 C 0.01712(7) 0.3332(2) -0.15869(10) 0.0372(6) Uani 1 1 d . . . . .
C18 C 0.03171(8) 0.2578(3) -0.19447(9) 0.0375(6) Uani 1 1 d . . . . .
H18 H 0.0311 0.2926 -0.2250 0.045 Uiso 1 1 calc R . . . .
C19 C 0.04713(7) 0.1328(2) -0.18705(8) 0.0321(5) Uani 1 1 d . . . . .
C20 C 0.03687(11) 0.1061(3) -0.05583(9) 0.0571(8) Uani 1 1 d . . . . .
H20A H 0.0205 0.0256 -0.0549 0.086 Uiso 1 1 calc GR . . . .
H20B H 0.0251 0.1697 -0.0348 0.086 Uiso 1 1 calc GR . . . .
H20C H 0.0665 0.0885 -0.0461 0.086 Uiso 1 1 calc GR . . . .
C21 C -0.00083(9) 0.4668(3) -0.16908(12) 0.0516(8) Uani 1 1 d . . . . .
H21A H -0.0081 0.5085 -0.1400 0.077 Uiso 1 1 calc GR . . . .
H21B H -0.0264 0.4591 -0.1898 0.077 Uiso 1 1 calc GR . . . .
H21C H 0.0204 0.5192 -0.1842 0.077 Uiso 1 1 calc GR . . . .
C22 C 0.06208(10) 0.0529(3) -0.22668(9) 0.0486(7) Uani 1 1 d . . . . .
H22A H 0.0554 0.0979 -0.2561 0.073 Uiso 1 1 calc GR . . . .
H22B H 0.0478 -0.0314 -0.2270 0.073 Uiso 1 1 calc GR . . . .
H22C H 0.0928 0.0400 -0.2227 0.073 Uiso 1 1 calc GR . . . .
C23 C 0.19364(9) 0.1745(3) -0.16883(10) 0.0435(7) Uani 1 1 d . . . . .
C24 C 0.21419(9) 0.1404(2) -0.12658(10) 0.0424(7) Uani 1 1 d . . . . .
H24 H 0.2403 0.0944 -0.1266 0.051 Uiso 1 1 calc R . . A .
C25 C 0.19751(10) 0.1721(3) -0.08479(11) 0.0488(7) Uani 1 1 d . . . . .
H25 H 0.2121 0.1479 -0.0564 0.059 Uiso 1 1 calc R . . A .
C26 C 0.15950(11) 0.2392(3) -0.08419(13) 0.0606(9) Uani 1 1 d . . . . .
H26 H 0.1479 0.2610 -0.0555 0.073 Uiso 1 1 calc R . . A .
C27 C 0.13862(10) 0.2741(3) -0.12569(16) 0.0646(10) Uani 1 1 d . . . . .
H27 H 0.1126 0.3204 -0.1255 0.077 Uiso 1 1 calc R . . A .
C28 C 0.15555(10) 0.2417(3) -0.16783(13) 0.0578(9) Uani 1 1 d . . . . .
H28 H 0.1409 0.2657 -0.1962 0.069 Uiso 1 1 calc R . . A .
C29 C 0.21249(12) 0.1419(4) -0.21442(12) 0.0700(10) Uani 1 1 d . . . . .
H29A H 0.1896 0.1257 -0.2380 0.105 Uiso 1 1 calc GR . . . .
H29B H 0.2302 0.0643 -0.2106 0.105 Uiso 1 1 calc GR . . . .
H29C H 0.2299 0.2145 -0.2243 0.105 Uiso 1 1 calc GR . . . .
C30 C 0.18716(7) 0.1276(2) 0.11672(8) 0.0257(5) Uani 1 1 d . . . . .
C31 C 0.21469(7) 0.1050(2) 0.15520(8) 0.0278(5) Uani 1 1 d . . . . .
C32 C 0.25439(7) 0.0496(2) 0.15305(8) 0.0294(5) Uani 1 1 d . . . . .
C33 C 0.26951(7) 0.0170(2) 0.11094(9) 0.0302(5) Uani 1 1 d . . . . .
C34 C 0.24392(7) 0.0377(2) 0.07150(9) 0.0307(5) Uani 1 1 d . . . . .
C35 C 0.20414(7) 0.0893(2) 0.07540(8) 0.0281(5) Uani 1 1 d . . . . .
C36 C 0.11360(7) 0.0280(2) 0.11425(8) 0.0260(5) Uani 1 1 d . . . . .
C37 C 0.11552(7) -0.0571(2) 0.15172(8) 0.0293(5) Uani 1 1 d . . . . .
C38 C 0.10235(7) -0.1845(2) 0.15006(9) 0.0338(6) Uani 1 1 d . . . . .
C39 C 0.08688(8) -0.2355(2) 0.10868(10) 0.0371(6) Uani 1 1 d . . . . .
C40 C 0.08375(8) -0.1567(3) 0.07005(9) 0.0367(6) Uani 1 1 d . . . . .
C41 C 0.09685(7) -0.0292(2) 0.07389(8) 0.0311(5) Uani 1 1 d . . . . .
C42 C 0.12588(7) 0.2567(2) 0.16473(8) 0.0266(5) Uani 1 1 d . . . . .
C43 C 0.09019(7) 0.2422(2) 0.19083(8) 0.0307(5) Uani 1 1 d . . . . .
C44 C 0.08042(8) 0.3254(3) 0.22645(9) 0.0360(6) Uani 1 1 d . . . . .
C45 C 0.10592(8) 0.4299(3) 0.23705(9) 0.0364(6) Uani 1 1 d . . . . .
C46 C 0.14110(8) 0.4498(2) 0.21241(8) 0.0334(6) Uani 1 1 d . . . . .
C47 C 0.14999(7) 0.3640(2) 0.17740(8) 0.0298(5) Uani 1 1 d . . . . .
C48 C 0.12115(7) 0.2740(2) 0.07631(8) 0.0263(5) Uani 1 1 d . . . . .
C49 C 0.07804(7) 0.2927(2) 0.06615(8) 0.0316(5) Uani 1 1 d . . . . .
C50 C 0.06084(7) 0.3776(3) 0.03351(9) 0.0359(6) Uani 1 1 d . . . . .
C51 C 0.08770(8) 0.4542(2) 0.00917(9) 0.0344(6) Uani 1 1 d . . . . .
C52 C 0.13044(7) 0.4440(2) 0.01863(8) 0.0307(5) Uani 1 1 d . . . . .
C53 C 0.14649(7) 0.3564(2) 0.05153(8) 0.0278(5) Uani 1 1 d . . . . .
B1 B 0.13700(8) 0.1725(3) 0.11817(9) 0.0264(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 C1 1.914(2) . ?
Ni1 C23 2.152(3) . ?
Ni1 C24 2.054(3) . ?
Ni1 C25 2.092(3) . ?
Ni1 C26 2.202(3) . ?
Ni1 C27 2.271(3) . ?
Ni1 C28 2.241(3) . ?
F1 C31 1.356(3) . ?
F2 C32 1.348(3) . ?
F3 C33 1.342(3) . ?
F4 C34 1.349(3) . ?
F5 C35 1.364(3) . ?
F6 C37 1.357(3) . ?
F7 C38 1.346(3) . ?
F8 C39 1.346(3) . ?
F9 C40 1.348(3) . ?
F10 C41 1.361(3) . ?
F11 C43 1.354(3) . ?
F12 C44 1.352(3) . ?
F13 C45 1.350(3) . ?
F14 C46 1.349(3) . ?
F15 C47 1.359(3) . ?
F16 C49 1.356(3) . ?
F17 C50 1.342(3) . ?
F18 C51 1.344(3) . ?
F19 C52 1.352(3) . ?
F20 C53 1.351(3) . ?
N1 C1 1.329(3) . ?
N1 C2 1.472(3) . ?
N1 C5 1.446(3) . ?
N2 C1 1.323(3) . ?
N2 C4 1.476(3) . ?
N2 C14 1.451(3) . ?
C1 H1 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.517(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.513(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.403(3) . ?
C5 C10 1.398(3) . ?
C6 C7 1.388(3) . ?
C6 C11 1.504(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.399(3) . ?
C8 C9 1.385(3) . ?
C8 C12 1.508(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(3) . ?
C10 C13 1.499(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.389(3) . ?
C14 C19 1.397(3) . ?
C15 C16 1.390(4) . ?
C15 C20 1.509(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(4) . ?
C17 C18 1.390(4) . ?
C17 C21 1.515(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(3) . ?
C19 C22 1.505(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.394(4) . ?
C23 C28 1.389(4) . ?
C23 C29 1.508(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.378(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.392(5) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.392(3) . ?
C30 C35 1.388(3) . ?
C30 B1 1.651(3) . ?
C31 C32 1.382(3) . ?
C32 C33 1.368(3) . ?
C33 C34 1.376(3) . ?
C34 C35 1.374(3) . ?
C36 C37 1.391(3) . ?
C36 C41 1.384(3) . ?
C36 B1 1.666(4) . ?
C37 C38 1.379(3) . ?
C38 C39 1.370(4) . ?
C39 C40 1.378(4) . ?
C40 C41 1.383(4) . ?
C42 C43 1.394(3) . ?
C42 C47 1.382(3) . ?
C42 B1 1.652(3) . ?
C43 C44 1.385(3) . ?
C44 C45 1.371(4) . ?
C45 C46 1.364(4) . ?
C46 C47 1.383(3) . ?
C48 C49 1.389(3) . ?
C48 C53 1.389(3) . ?
C48 B1 1.656(3) . ?
C49 C50 1.376(3) . ?
C50 C51 1.378(3) . ?
C51 C52 1.366(3) . ?
C52 C53 1.387(3) . ?

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
C1 Ni1 C23 143.63(10) . . ?
C1 Ni1 C24 164.94(11) . . ?
C1 Ni1 C25 146.62(11) . . ?
C1 Ni1 C26 124.51(11) . . ?
C1 Ni1 C27 115.96(10) . . ?
C1 Ni1 C28 123.36(10) . . ?
C23 Ni1 C26 79.95(12) . . ?
C23 Ni1 C27 66.18(12) . . ?
C23 Ni1 C28 36.80(12) . . ?
C24 Ni1 C23 38.64(11) . . ?
C24 Ni1 C25 38.81(11) . . ?
C24 Ni1 C26 68.32(12) . . ?
C24 Ni1 C27 79.00(11) . . ?
C24 Ni1 C28 67.38(11) . . ?
C25 Ni1 C23 69.47(11) . . ?
C25 Ni1 C26 37.55(12) . . ?
C25 Ni1 C27 66.36(13) . . ?
C25 Ni1 C28 79.34(12) . . ?
C26 Ni1 C27 35.97(13) . . ?
C26 Ni1 C28 65.57(14) . . ?
C28 Ni1 C27 35.93(13) . . ?
C1 N1 C2 123.50(19) . . ?
C1 N1 C5 116.52(18) . . ?
C5 N1 C2 119.98(18) . . ?
C1 N2 C4 122.3(2) . . ?
C1 N2 C14 119.27(18) . . ?
C14 N2 C4 118.46(18) . . ?
N1 C1 Ni1 104.72(15) . . ?
N1 C1 H1 119.4 . . ?
N2 C1 Ni1 134.13(17) . . ?
N2 C1 N1 121.1(2) . . ?
N2 C1 H1 119.4 . . ?
N1 C2 H2A 109.9 . . ?
N1 C2 H2B 109.9 . . ?
N1 C2 C3 108.8(2) . . ?
H2A C2 H2B 108.3 . . ?
C3 C2 H2A 109.9 . . ?
C3 C2 H2B 109.9 . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 C2 110.4(2) . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
N2 C4 C3 109.02(19) . . ?
N2 C4 H4A 109.9 . . ?
N2 C4 H4B 109.9 . . ?
C3 C4 H4A 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
C6 C5 N1 119.0(2) . . ?
C10 C5 N1 118.9(2) . . ?
C10 C5 C6 122.2(2) . . ?
C5 C6 C11 121.0(2) . . ?
C7 C6 C5 117.8(2) . . ?
C7 C6 C11 121.2(2) . . ?
C6 C7 H7 119.1 . . ?
C6 C7 C8 121.7(2) . . ?
C8 C7 H7 119.1 . . ?
C7 C8 C12 120.7(2) . . ?
C9 C8 C7 118.4(2) . . ?
C9 C8 C12 120.8(2) . . ?
C8 C9 H9 118.8 . . ?
C8 C9 C10 122.3(2) . . ?
C10 C9 H9 118.8 . . ?
C5 C10 C13 121.4(2) . . ?
C9 C10 C5 117.5(2) . . ?
C9 C10 C13 121.0(2) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 N2 119.3(2) . . ?
C15 C14 C19 122.2(2) . . ?
C19 C14 N2 118.5(2) . . ?
C14 C15 C16 118.1(2) . . ?
C14 C15 C20 121.0(2) . . ?
C16 C15 C20 120.9(2) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 C15 121.7(2) . . ?
C17 C16 H16 119.1 . . ?
C16 C17 C18 118.4(2) . . ?
C16 C17 C21 121.7(3) . . ?
C18 C17 C21 119.9(2) . . ?
C17 C18 H18 118.9 . . ?
C17 C18 C19 122.2(2) . . ?
C19 C18 H18 118.9 . . ?
C14 C19 C22 121.8(2) . . ?
C18 C19 C14 117.3(2) . . ?
C18 C19 C22 120.9(2) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 Ni1 66.88(15) . . ?
C24 C23 C29 121.2(3) . . ?
C28 C23 Ni1 75.11(17) . . ?
C28 C23 C24 118.1(3) . . ?
C28 C23 C29 120.7(3) . . ?
C29 C23 Ni1 130.2(2) . . ?
Ni1 C24 H24 126.0 . . ?
C23 C24 Ni1 74.48(16) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 Ni1 72.08(17) . . ?
C25 C24 C23 121.5(3) . . ?
C25 C24 H24 119.3 . . ?
Ni1 C25 H25 127.3 . . ?
C24 C25 Ni1 69.11(16) . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0(3) . . ?
C26 C25 Ni1 75.57(18) . . ?
C26 C25 H25 120.0 . . ?
Ni1 C26 H26 130.7 . . ?
C25 C26 Ni1 66.88(17) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 Ni1 74.73(19) . . ?
C27 C26 C25 119.6(3) . . ?
C27 C26 H26 120.2 . . ?
Ni1 C27 H27 133.2 . . ?
C26 C27 Ni1 69.30(18) . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.3(3) . . ?
C28 C27 Ni1 70.87(18) . . ?
C28 C27 H27 119.9 . . ?
Ni1 C28 H28 132.0 . . ?
C23 C28 Ni1 68.09(16) . . ?
C23 C28 C27 120.6(3) . . ?
C23 C28 H28 119.7 . . ?
C27 C28 Ni1 73.20(18) . . ?
C27 C28 H28 119.7 . . ?
C23 C29 H29A 109.5 . . ?
C23 C29 H29B 109.5 . . ?
C23 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 B1 125.9(2) . . ?
C35 C30 C31 112.5(2) . . ?
C35 C30 B1 121.0(2) . . ?
F1 C31 C30 120.39(19) . . ?
F1 C31 C32 115.3(2) . . ?
C32 C31 C30 124.3(2) . . ?
F2 C32 C31 120.2(2) . . ?
F2 C32 C33 119.8(2) . . ?
C33 C32 C31 120.0(2) . . ?
F3 C33 C32 120.9(2) . . ?
F3 C33 C34 120.5(2) . . ?
C32 C33 C34 118.5(2) . . ?
F4 C34 C33 120.1(2) . . ?
F4 C34 C35 120.4(2) . . ?
C35 C34 C33 119.5(2) . . ?
F5 C35 C30 119.3(2) . . ?
F5 C35 C34 115.6(2) . . ?
C34 C35 C30 125.2(2) . . ?
C37 C36 B1 120.8(2) . . ?
C41 C36 C37 112.4(2) . . ?
C41 C36 B1 126.0(2) . . ?
F6 C37 C36 119.3(2) . . ?
F6 C37 C38 115.6(2) . . ?
C38 C37 C36 125.1(2) . . ?
F7 C38 C37 120.8(2) . . ?
F7 C38 C39 119.8(2) . . ?
C39 C38 C37 119.4(2) . . ?
F8 C39 C38 120.5(2) . . ?
F8 C39 C40 120.6(2) . . ?
C38 C39 C40 118.9(2) . . ?
F9 C40 C39 119.6(2) . . ?
F9 C40 C41 121.1(2) . . ?
C39 C40 C41 119.3(2) . . ?
F10 C41 C36 120.7(2) . . ?
F10 C41 C40 114.3(2) . . ?
C40 C41 C36 125.0(2) . . ?
C43 C42 B1 126.4(2) . . ?
C47 C42 C43 113.1(2) . . ?
C47 C42 B1 120.0(2) . . ?
F11 C43 C42 121.2(2) . . ?
F11 C43 C44 115.4(2) . . ?
C44 C43 C42 123.4(2) . . ?
F12 C44 C43 120.1(2) . . ?
F12 C44 C45 119.7(2) . . ?
C45 C44 C43 120.2(2) . . ?
F13 C45 C44 120.3(2) . . ?
F13 C45 C46 120.5(2) . . ?
C46 C45 C44 119.1(2) . . ?
F14 C46 C45 120.6(2) . . ?
F14 C46 C47 120.5(2) . . ?
C45 C46 C47 118.9(2) . . ?
F15 C47 C42 119.2(2) . . ?
F15 C47 C46 115.6(2) . . ?
C42 C47 C46 125.2(2) . . ?
C49 C48 B1 119.78(19) . . ?
C53 C48 C49 112.9(2) . . ?
C53 C48 B1 127.0(2) . . ?
F16 C49 C48 119.3(2) . . ?
F16 C49 C50 115.3(2) . . ?
C50 C49 C48 125.4(2) . . ?
F17 C50 C49 121.0(2) . . ?
F17 C50 C51 120.1(2) . . ?
C49 C50 C51 118.9(2) . . ?
F18 C51 C50 120.5(2) . . ?
F18 C51 C52 120.8(2) . . ?
C52 C51 C50 118.7(2) . . ?
F19 C52 C51 119.1(2) . . ?
F19 C52 C53 120.4(2) . . ?
C51 C52 C53 120.5(2) . . ?
F20 C53 C48 121.2(2) . . ?
F20 C53 C52 115.33(19) . . ?
C52 C53 C48 123.4(2) . . ?
C30 B1 C36 99.73(18) . . ?
C30 B1 C42 114.37(18) . . ?
C30 B1 C48 114.38(18) . . ?
C42 B1 C36 114.50(18) . . ?
C42 B1 C48 100.90(18) . . ?
C48 B1 C36 113.69(18) . . ?

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
Ni1 C23 C24 C25 -57.0(2) . . . . ?
Ni1 C23 C28 C27 53.1(3) . . . . ?
Ni1 C24 C25 C26 -58.1(2) . . . . ?
Ni1 C25 C26 C27 -55.2(3) . . . . ?
Ni1 C26 C27 C28 -51.2(3) . . . . ?
Ni1 C27 C28 C23 -50.8(2) . . . . ?
F1 C31 C32 F2 1.4(3) . . . . ?
F1 C31 C32 C33 -177.9(2) . . . . ?
F2 C32 C33 F3 -1.6(3) . . . . ?
F2 C32 C33 C34 179.0(2) . . . . ?
F3 C33 C34 F4 0.6(3) . . . . ?
F3 C33 C34 C35 -179.8(2) . . . . ?
F4 C34 C35 F5 2.4(3) . . . . ?
F4 C34 C35 C30 -178.3(2) . . . . ?
F6 C37 C38 F7 2.1(3) . . . . ?
F6 C37 C38 C39 -176.0(2) . . . . ?
F7 C38 C39 F8 -2.4(3) . . . . ?
F7 C38 C39 C40 -180.0(2) . . . . ?
F8 C39 C40 F9 2.6(4) . . . . ?
F8 C39 C40 C41 -176.6(2) . . . . ?
F9 C40 C41 F10 0.2(3) . . . . ?
F9 C40 C41 C36 -178.7(2) . . . . ?
F11 C43 C44 F12 1.5(3) . . . . ?
F11 C43 C44 C45 -178.5(2) . . . . ?
F12 C44 C45 F13 0.9(4) . . . . ?
F12 C44 C45 C46 179.4(2) . . . . ?
F13 C45 C46 F14 -0.6(4) . . . . ?
F13 C45 C46 C47 178.5(2) . . . . ?
F14 C46 C47 F15 -2.0(3) . . . . ?
F14 C46 C47 C42 179.1(2) . . . . ?
F16 C49 C50 F17 -0.5(4) . . . . ?
F16 C49 C50 C51 179.2(2) . . . . ?
F17 C50 C51 F18 -1.0(4) . . . . ?
F17 C50 C51 C52 179.0(2) . . . . ?
F18 C51 C52 F19 0.7(4) . . . . ?
F18 C51 C52 C53 -178.8(2) . . . . ?
F19 C52 C53 F20 0.9(3) . . . . ?
F19 C52 C53 C48 -178.9(2) . . . . ?
N1 C2 C3 C4 51.5(3) . . . . ?
N1 C5 C6 C7 -179.9(2) . . . . ?
N1 C5 C6 C11 -0.5(3) . . . . ?
N1 C5 C10 C9 -179.7(2) . . . . ?
N1 C5 C10 C13 -1.3(3) . . . . ?
N2 C14 C15 C16 178.9(2) . . . . ?
N2 C14 C15 C20 -0.3(4) . . . . ?
N2 C14 C19 C18 -177.9(2) . . . . ?
N2 C14 C19 C22 1.2(3) . . . . ?
C1 N1 C2 C3 -23.7(3) . . . . ?
C1 N1 C5 C6 94.6(3) . . . . ?
C1 N1 C5 C10 -86.4(3) . . . . ?
C1 N2 C4 C3 28.2(3) . . . . ?
C1 N2 C14 C15 -95.6(3) . . . . ?
C1 N2 C14 C19 83.8(3) . . . . ?
C2 N1 C1 Ni1 175.99(18) . . . . ?
C2 N1 C1 N2 -3.4(3) . . . . ?
C2 N1 C5 C6 -84.9(3) . . . . ?
C2 N1 C5 C10 94.1(3) . . . . ?
C2 C3 C4 N2 -53.9(3) . . . . ?
C4 N2 C1 Ni1 -178.23(19) . . . . ?
C4 N2 C1 N1 1.0(3) . . . . ?
C4 N2 C14 C15 83.8(3) . . . . ?
C4 N2 C14 C19 -96.9(3) . . . . ?
C5 N1 C1 Ni1 -3.5(2) . . . . ?
C5 N1 C1 N2 177.1(2) . . . . ?
C5 N1 C2 C3 155.8(2) . . . . ?
C5 C6 C7 C8 -0.9(3) . . . . ?
C6 C5 C10 C9 -0.8(3) . . . . ?
C6 C5 C10 C13 177.7(2) . . . . ?
C6 C7 C8 C9 0.2(3) . . . . ?
C6 C7 C8 C12 -178.6(2) . . . . ?
C7 C8 C9 C10 0.2(4) . . . . ?
C8 C9 C10 C5 0.1(3) . . . . ?
C8 C9 C10 C13 -178.4(2) . . . . ?
C10 C5 C6 C7 1.2(3) . . . . ?
C10 C5 C6 C11 -179.5(2) . . . . ?
C11 C6 C7 C8 179.8(2) . . . . ?
C12 C8 C9 C10 179.0(2) . . . . ?
C14 N2 C1 Ni1 1.1(3) . . . . ?
C14 N2 C1 N1 -179.7(2) . . . . ?
C14 N2 C4 C3 -151.1(2) . . . . ?
C14 C15 C16 C17 -0.2(4) . . . . ?
C15 C14 C19 C18 1.4(3) . . . . ?
C15 C14 C19 C22 -179.4(2) . . . . ?
C15 C16 C17 C18 -0.1(4) . . . . ?
C15 C16 C17 C21 178.8(2) . . . . ?
C16 C17 C18 C19 1.2(4) . . . . ?
C17 C18 C19 C14 -1.8(4) . . . . ?
C17 C18 C19 C22 179.1(2) . . . . ?
C19 C14 C15 C16 -0.5(4) . . . . ?
C19 C14 C15 C20 -179.6(2) . . . . ?
C20 C15 C16 C17 179.0(3) . . . . ?
C21 C17 C18 C19 -177.8(2) . . . . ?
C23 C24 C25 Ni1 58.2(2) . . . . ?
C23 C24 C25 C26 0.0(4) . . . . ?
C24 C23 C28 Ni1 -52.9(2) . . . . ?
C24 C23 C28 C27 0.2(4) . . . . ?
C24 C25 C26 Ni1 55.0(2) . . . . ?
C24 C25 C26 C27 -0.2(4) . . . . ?
C25 C26 C27 Ni1 51.5(2) . . . . ?
C25 C26 C27 C28 0.3(4) . . . . ?
C26 C27 C28 Ni1 50.5(3) . . . . ?
C26 C27 C28 C23 -0.3(4) . . . . ?
C28 C23 C24 Ni1 57.0(2) . . . . ?
C28 C23 C24 C25 0.0(4) . . . . ?
C29 C23 C24 Ni1 -124.2(3) . . . . ?
C29 C23 C24 C25 178.8(3) . . . . ?
C29 C23 C28 Ni1 128.3(3) . . . . ?
C29 C23 C28 C27 -178.6(3) . . . . ?
C30 C31 C32 F2 -178.4(2) . . . . ?
C30 C31 C32 C33 2.3(4) . . . . ?
C31 C30 C35 F5 177.7(2) . . . . ?
C31 C30 C35 C34 -1.6(3) . . . . ?
C31 C30 B1 C36 -94.4(3) . . . . ?
C31 C30 B1 C42 28.3(3) . . . . ?
C31 C30 B1 C48 143.9(2) . . . . ?
C31 C32 C33 F3 177.7(2) . . . . ?
C31 C32 C33 C34 -1.7(3) . . . . ?
C32 C33 C34 F4 -179.9(2) . . . . ?
C32 C33 C34 C35 -0.3(3) . . . . ?
C33 C34 C35 F5 -177.2(2) . . . . ?
C33 C34 C35 C30 2.1(4) . . . . ?
C35 C30 C31 F1 179.6(2) . . . . ?
C35 C30 C31 C32 -0.6(3) . . . . ?
C35 C30 B1 C36 75.5(2) . . . . ?
C35 C30 B1 C42 -161.8(2) . . . . ?
C35 C30 B1 C48 -46.1(3) . . . . ?
C36 C37 C38 F7 179.7(2) . . . . ?
C36 C37 C38 C39 1.6(4) . . . . ?
C37 C36 C41 F10 -179.67(19) . . . . ?
C37 C36 C41 C40 -0.8(3) . . . . ?
C37 C36 B1 C30 73.0(2) . . . . ?
C37 C36 B1 C42 -49.5(3) . . . . ?
C37 C36 B1 C48 -164.8(2) . . . . ?
C37 C38 C39 F8 175.7(2) . . . . ?
C37 C38 C39 C40 -1.9(4) . . . . ?
C38 C39 C40 F9 -179.9(2) . . . . ?
C38 C39 C40 C41 0.9(4) . . . . ?
C39 C40 C41 F10 179.4(2) . . . . ?
C39 C40 C41 C36 0.5(4) . . . . ?
C41 C36 C37 F6 177.30(19) . . . . ?
C41 C36 C37 C38 -0.2(3) . . . . ?
C41 C36 B1 C30 -96.1(2) . . . . ?
C41 C36 B1 C42 141.4(2) . . . . ?
C41 C36 B1 C48 26.1(3) . . . . ?
C42 C43 C44 F12 -178.7(2) . . . . ?
C42 C43 C44 C45 1.3(4) . . . . ?
C43 C42 C47 F15 -178.26(19) . . . . ?
C43 C42 C47 C46 0.7(3) . . . . ?
C43 C42 B1 C30 -137.5(2) . . . . ?
C43 C42 B1 C36 -23.3(3) . . . . ?
C43 C42 B1 C48 99.2(2) . . . . ?
C43 C44 C45 F13 -179.1(2) . . . . ?
C43 C44 C45 C46 -0.6(4) . . . . ?
C44 C45 C46 F14 -179.1(2) . . . . ?
C44 C45 C46 C47 0.0(4) . . . . ?
C45 C46 C47 F15 178.9(2) . . . . ?
C45 C46 C47 C42 -0.1(4) . . . . ?
C47 C42 C43 F11 178.51(19) . . . . ?
C47 C42 C43 C44 -1.3(3) . . . . ?
C47 C42 B1 C30 51.7(3) . . . . ?
C47 C42 B1 C36 165.90(19) . . . . ?
C47 C42 B1 C48 -71.6(2) . . . . ?
C48 C49 C50 F17 178.6(2) . . . . ?
C48 C49 C50 C51 -1.8(4) . . . . ?
C49 C48 C53 F20 177.6(2) . . . . ?
C49 C48 C53 C52 -2.6(3) . . . . ?
C49 C48 B1 C30 163.3(2) . . . . ?
C49 C48 B1 C36 49.6(3) . . . . ?
C49 C48 B1 C42 -73.5(3) . . . . ?
C49 C50 C51 F18 179.4(2) . . . . ?
C49 C50 C51 C52 -0.6(4) . . . . ?
C50 C51 C52 F19 -179.3(2) . . . . ?
C50 C51 C52 C53 1.2(4) . . . . ?
C51 C52 C53 F20 -179.6(2) . . . . ?
C51 C52 C53 C48 0.6(4) . . . . ?
C53 C48 C49 F16 -177.7(2) . . . . ?
C53 C48 C49 C50 3.3(4) . . . . ?
C53 C48 B1 C30 -23.5(3) . . . . ?
C53 C48 B1 C36 -137.1(2) . . . . ?
C53 C48 B1 C42 99.8(3) . . . . ?
B1 C30 C31 F1 -9.7(3) . . . . ?
B1 C30 C31 C32 170.0(2) . . . . ?
B1 C30 C35 F5 6.5(3) . . . . ?
B1 C30 C35 C34 -172.7(2) . . . . ?
B1 C36 C37 F6 6.8(3) . . . . ?
B1 C36 C37 C38 -170.7(2) . . . . ?
B1 C36 C41 F10 -9.8(3) . . . . ?
B1 C36 C41 C40 169.1(2) . . . . ?
B1 C42 C43 F11 7.2(3) . . . . ?
B1 C42 C43 C44 -172.6(2) . . . . ?
B1 C42 C47 F15 -6.3(3) . . . . ?
B1 C42 C47 C46 172.6(2) . . . . ?
B1 C48 C49 F16 -3.6(3) . . . . ?
B1 C48 C49 C50 177.4(2) . . . . ?
B1 C48 C53 F20 3.9(4) . . . . ?
B1 C48 C53 C52 -176.3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_e17mkw42
_database_code_depnum_ccdc_archive 'CCDC 1578637'
_audit_update_record             
;
2017-10-07 deposited with the CCDC.
2017-12-04 downloaded from the CCDC.
;
_audit_creation_date             2017-09-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C80 H86 Br N4 Ni2 P2, C32 H12 B F24, C4 H10 O'
_chemical_formula_sum            'C116 H108 B Br F24 N4 Ni2 O P2'
_chemical_formula_weight         2300.14
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'orange block'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9050(4)
_cell_length_b                   17.3278(5)
_cell_length_c                   25.2732(6)
_cell_angle_alpha                75.082(2)
_cell_angle_beta                 84.432(2)
_cell_angle_gamma                87.444(2)
_cell_volume                     5434.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      27.9860
_cell_measurement_theta_min      3.5260
_shelx_estimated_absorpt_T_max   0.650
_shelx_estimated_absorpt_T_min   0.475
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2364
_exptl_crystal_size_max          0.845
_exptl_crystal_size_mid          0.77
_exptl_crystal_size_min          0.563
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0887
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            46948
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.454
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1468
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13860
_reflns_number_total             24033
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.192
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1365
_refine_ls_number_reflns         24033
_refine_ls_number_restraints     121
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0635
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0628P)²+8.5480P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1745
_refine_special_details          
;
In this structure, the asymmetric was seen to contain one anion, one cation and one 
molecule of diethyl ether. While the cationand solvent were both ordered, 
disorder prevailed for 4 of the BArF CF3 substituents. In particular, the 
fluorine atoms attached to C88, C111 and C103 were modelled over 2 sites 
in 65:35, 55:45 and 65:35 ratios, respectively, while the entire CF3 group 
containing C87 exhibited 65:35 disorder. C-F and F...F distances within each 
disordered region were restrained to being similar in the final least 
squares. In addition, the ADPs for fractional occupancy atoms were also 
restrained, to assist convergence.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F15-F14 \\sim F15-F13 \\sim F14-F13 \\sim F13A-F14A \\sim F13A-F15A \\sim
F14A-F15A
 with sigma of 0.02
 C103-F15 \\sim C103-F14 \\sim C103-F13 \\sim C103-F13A \\sim C103-F14A \\sim
C103-F15A
 with sigma of 0.01
 F6A-F5A \\sim F6-F5 \\sim F4-F5 \\sim F5A-F4A \\sim F6A-F4A \\sim F6-F4
 with sigma of 0.02
 C88-F6A \\sim C88-F6 \\sim C88-F4 \\sim C88-F5A \\sim C88-F5 \\sim C88-F4A
 with sigma of 0.01
 F19-F21 \\sim F19-F20 \\sim F21-F20 \\sim F21A-F20A \\sim F21A-F19A \\sim
F20A-F19A
 with sigma of 0.02
 C111-F19 \\sim C111-F21 \\sim C111-F20 \\sim C111-F21A \\sim C111-F20A \\sim
C111-F19A
 with sigma of 0.01
 F2A-F1A \\sim F2A-F3A \\sim F1A-F3A \\sim F2-F3 \\sim F2-F1 \\sim F3-F1
 with sigma of 0.02
 C87A-F2A \\sim C87A-F1A \\sim C87A-F3A \\sim C87-F2 \\sim C87-F3 \\sim C87-F1
 with sigma of 0.01
 C87-C83 \\sim C87A-C83
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(F21A) = Uanis(F21) = Uanis(F20A) = Uanis(F20) = Uanis(F19A) = Uanis(F19)
Uanis(F13) = Uanis(F13A) = Uanis(F15) = Uanis(F15A) = Uanis(F14) = Uanis(F14A)
Uanis(F2) = Uanis(F2A) = Uanis(F1) = Uanis(F1A) = Uanis(F3) = Uanis(F3A)
Uanis(F4) = Uanis(F6A) = Uanis(F6) = Uanis(F5A) = Uanis(F5) = Uanis(F4A)
Uanis(C87) = Uanis(C87A)
4. Others
 Fixed Sof: F1(0.65) F2(0.65) F3(0.65) F4(0.65) F5(0.65) F6(0.65) F13(0.55)
 F14(0.55) F15(0.55) F19(0.65) F20(0.65) F21(0.65) F1A(0.35) F2A(0.35)
 F3A(0.35) F4A(0.35) F5A(0.35) F6A(0.35) F13A(0.45) F14A(0.45) F15A(0.45)
 F19A(0.35) F20A(0.35) F21A(0.35) C87(0.65) C87A(0.35)
5.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C42(H42A,H42B), C43(H43A,H43B),
 C44(H44A,H44B), C113(H11D,H11E), C115(H11I,H11J)
5.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C16(H16), C18(H18), C24(H24), C25(H25), C26(H26), C27(H27),
 C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36), C37(H37),
  C38(H38), C39(H39), C40(H40), C47(H47), C49(H49), C56(H56), C58(H58),
 C64(H64), C65(H65), C66(H66), C67(H67), C68(H68), C70(H70), C71(H71), C72(H72),
  C73(H73), C74(H74), C76(H76), C77(H77), C78(H78), C79(H79), C80(H80),
 C82(H82), C84(H84), C86(H86), C90(H90), C92(H92), C94(H94), C98(H98),
 C100(H100), C102(H102), C106(H106), C108(H108), C110(H110)
5.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C51(H51A,H51B,H51C), C52(H52A,
 H52B,H52C), C53(H53A,H53B,H53C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C),
 C62(H62A,H62B,H62C), C114(H11F,H11G,H11H), C116(H11K,H11L,H11M)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Br1 Br 0.73604(4) 0.11640(3) 0.70788(2) 0.05077(16) Uani 1 1 d . . . . .
Ni1 Ni 0.70752(4) 0.07337(3) 0.80538(2) 0.02633(13) Uani 1 1 d . . . . .
Ni2 Ni 0.78059(4) 0.18333(3) 0.61471(2) 0.02427(13) Uani 1 1 d . . . . .
P1 P 0.83919(8) 0.09731(6) 0.84870(4) 0.0259(2) Uani 1 1 d . . . . .
P2 P 0.64717(8) 0.25533(6) 0.57753(4) 0.0243(2) Uani 1 1 d . . . . .
N1 N 0.5631(3) -0.0541(2) 0.84689(13) 0.0298(8) Uani 1 1 d . . . . .
N2 N 0.4968(2) 0.0671(2) 0.85583(14) 0.0300(8) Uani 1 1 d . . . . .
N3 N 0.9930(2) 0.2180(2) 0.57354(13) 0.0272(8) Uani 1 1 d . . . . .
N4 N 0.9365(2) 0.10541(19) 0.55562(13) 0.0254(7) Uani 1 1 d . . . . .
C1 C 0.5793(3) 0.0239(2) 0.84212(15) 0.0258(9) Uani 1 1 d . . . . .
C2 C 0.4621(3) -0.0936(3) 0.86294(19) 0.0400(11) Uani 1 1 d . . . . .
H2A H 0.4552 -0.1185 0.9030 0.048 Uiso 1 1 calc R . . . .
H2B H 0.4574 -0.1360 0.8435 0.048 Uiso 1 1 calc R . . . .
C3 C 0.3761(3) -0.0322(3) 0.8482(2) 0.0430(12) Uani 1 1 d . . . . .
H3A H 0.3771 -0.0128 0.8078 0.052 Uiso 1 1 calc R . . . .
H3B H 0.3078 -0.0567 0.8625 0.052 Uiso 1 1 calc R . . . .
C4 C 0.3908(3) 0.0365(3) 0.8727(2) 0.0436(12) Uani 1 1 d . . . . .
H4A H 0.3390 0.0794 0.8599 0.052 Uiso 1 1 calc R . . . .
H4B H 0.3803 0.0185 0.9133 0.052 Uiso 1 1 calc R . . . .
C5 C 0.6524(3) -0.1037(2) 0.83704(16) 0.0275(9) Uani 1 1 d . . . . .
C6 C 0.7110(3) -0.1384(2) 0.88105(16) 0.0305(10) Uani 1 1 d . . . . .
C7 C 0.7976(3) -0.1847(3) 0.87067(18) 0.0354(10) Uani 1 1 d . . . . .
H7 H 0.8400 -0.2073 0.8997 0.042 Uiso 1 1 calc R . . . .
C8 C 0.8246(3) -0.1991(3) 0.81974(18) 0.0353(10) Uani 1 1 d . . . . .
C9 C 0.7607(4) -0.1660(3) 0.77781(17) 0.0363(11) Uani 1 1 d . . . . .
H9 H 0.7770 -0.1766 0.7428 0.044 Uiso 1 1 calc R . . . .
C10 C 0.6740(3) -0.1180(2) 0.78531(16) 0.0309(10) Uani 1 1 d . . . . .
C11 C 0.6810(4) -0.1270(3) 0.93755(17) 0.0386(11) Uani 1 1 d . . . . .
H11A H 0.7325 -0.1542 0.9625 0.058 Uiso 1 1 calc GR . . . .
H11B H 0.6122 -0.1495 0.9511 0.058 Uiso 1 1 calc GR . . . .
H11C H 0.6788 -0.0698 0.9359 0.058 Uiso 1 1 calc GR . . . .
C12 C 0.9189(4) -0.2490(3) 0.8094(2) 0.0533(14) Uani 1 1 d . . . . .
H12A H 0.9005 -0.3055 0.8198 0.080 Uiso 1 1 calc GR . . . .
H12B H 0.9739 -0.2408 0.8315 0.080 Uiso 1 1 calc GR . . . .
H12C H 0.9438 -0.2332 0.7703 0.080 Uiso 1 1 calc GR . . . .
C13 C 0.6066(4) -0.0839(3) 0.73899(18) 0.0442(12) Uani 1 1 d . . . . .
H13A H 0.5446 -0.0579 0.7529 0.066 Uiso 1 1 calc GR . . . .
H13B H 0.5853 -0.1270 0.7240 0.066 Uiso 1 1 calc GR . . . .
H13C H 0.6459 -0.0446 0.7100 0.066 Uiso 1 1 calc GR . . . .
C14 C 0.5120(3) 0.1491(3) 0.85583(17) 0.0303(10) Uani 1 1 d . . . . .
C15 C 0.4980(3) 0.2100(3) 0.80878(18) 0.0381(11) Uani 1 1 d . . . . .
C16 C 0.5112(4) 0.2882(3) 0.8113(2) 0.0479(13) Uani 1 1 d . . . . .
H16 H 0.5017 0.3302 0.7794 0.057 Uiso 1 1 calc R . . . .
C17 C 0.5373(4) 0.3074(3) 0.8579(2) 0.0467(13) Uani 1 1 d . . . . .
C18 C 0.5493(4) 0.2452(3) 0.9043(2) 0.0444(12) Uani 1 1 d . . . . .
H18 H 0.5675 0.2570 0.9369 0.053 Uiso 1 1 calc R . . . .
C19 C 0.5352(3) 0.1661(3) 0.90426(17) 0.0347(10) Uani 1 1 d . . . . .
C20 C 0.4673(4) 0.1920(3) 0.75704(19) 0.0547(15) Uani 1 1 d . . . . .
H20A H 0.3966 0.1711 0.7636 0.082 Uiso 1 1 calc GR . . . .
H20B H 0.5160 0.1522 0.7467 0.082 Uiso 1 1 calc GR . . . .
H20C H 0.4694 0.2411 0.7272 0.082 Uiso 1 1 calc GR . . . .
C21 C 0.5500(5) 0.3926(3) 0.8597(3) 0.0759(19) Uani 1 1 d . . . . .
H21A H 0.4989 0.4056 0.8875 0.114 Uiso 1 1 calc GR . . . .
H21B H 0.5391 0.4284 0.8236 0.114 Uiso 1 1 calc GR . . . .
H21C H 0.6204 0.3993 0.8690 0.114 Uiso 1 1 calc GR . . . .
C22 C 0.5410(4) 0.1005(3) 0.95640(18) 0.0455(12) Uani 1 1 d . . . . .
H22A H 0.4717 0.0781 0.9687 0.068 Uiso 1 1 calc GR . . . .
H22B H 0.5656 0.1223 0.9850 0.068 Uiso 1 1 calc GR . . . .
H22C H 0.5895 0.0583 0.9494 0.068 Uiso 1 1 calc GR . . . .
C23 C 0.8552(3) 0.2032(2) 0.84329(17) 0.0298(9) Uani 1 1 d . . . . .
C24 C 0.7980(3) 0.2578(3) 0.80661(17) 0.0344(10) Uani 1 1 d . . . . .
H24 H 0.7518 0.2396 0.7856 0.041 Uiso 1 1 calc R . . . .
C25 C 0.8083(4) 0.3393(3) 0.8005(2) 0.0473(13) Uani 1 1 d . . . . .
H25 H 0.7688 0.3762 0.7751 0.057 Uiso 1 1 calc R . . . .
C26 C 0.8738(4) 0.3670(3) 0.8301(2) 0.0531(14) Uani 1 1 d . . . . .
H26 H 0.8799 0.4229 0.8256 0.064 Uiso 1 1 calc R . . . .
C27 C 0.9314(4) 0.3132(3) 0.8669(2) 0.0521(14) Uani 1 1 d . . . . .
H27 H 0.9773 0.3321 0.8877 0.063 Uiso 1 1 calc R . . . .
C28 C 0.9225(4) 0.2323(3) 0.87333(19) 0.0409(11) Uani 1 1 d . . . . .
H28 H 0.9626 0.1958 0.8986 0.049 Uiso 1 1 calc R . . . .
C29 C 0.8504(3) 0.0506(2) 0.92151(16) 0.0281(9) Uani 1 1 d . . . . .
C30 C 0.8027(3) 0.0867(3) 0.96104(17) 0.0377(11) Uani 1 1 d . . . . .
H30 H 0.7685 0.1372 0.9500 0.045 Uiso 1 1 calc R . . . .
C31 C 0.8047(4) 0.0493(3) 1.01653(18) 0.0443(12) Uani 1 1 d . . . . .
H31 H 0.7731 0.0748 1.0433 0.053 Uiso 1 1 calc R . . . .
C32 C 0.8523(4) -0.0244(3) 1.03295(19) 0.0455(13) Uani 1 1 d . . . . .
H32 H 0.8525 -0.0503 1.0710 0.055 Uiso 1 1 calc R . . . .
C33 C 0.8995(4) -0.0605(3) 0.99445(18) 0.0406(12) Uani 1 1 d . . . . .
H33 H 0.9327 -0.1113 1.0059 0.049 Uiso 1 1 calc R . . . .
C34 C 0.8990(3) -0.0232(3) 0.93861(17) 0.0344(10) Uani 1 1 d . . . . .
H34 H 0.9322 -0.0486 0.9122 0.041 Uiso 1 1 calc R . . . .
C35 C 0.9617(3) 0.0647(3) 0.81674(16) 0.0285(9) Uani 1 1 d . . . . .
C36 C 1.0558(3) 0.1011(3) 0.81417(18) 0.0395(11) Uani 1 1 d . . . . .
H36 H 1.0597 0.1450 0.8299 0.047 Uiso 1 1 calc R . . . .
C37 C 1.1446(4) 0.0736(4) 0.7886(2) 0.0563(16) Uani 1 1 d . . . . .
H37 H 1.2091 0.0992 0.7864 0.068 Uiso 1 1 calc R . . . .
C38 C 1.1396(5) 0.0091(4) 0.7665(2) 0.0671(18) Uani 1 1 d . . . . .
H38 H 1.2007 -0.0099 0.7494 0.081 Uiso 1 1 calc R . . . .
C39 C 1.0460(5) -0.0277(4) 0.7692(2) 0.0615(16) Uani 1 1 d . . . . .
H39 H 1.0427 -0.0726 0.7544 0.074 Uiso 1 1 calc R . . . .
C40 C 0.9570(4) 0.0006(3) 0.79356(19) 0.0437(12) Uani 1 1 d . . . . .
H40 H 0.8922 -0.0238 0.7944 0.052 Uiso 1 1 calc R . . . .
C41 C 0.9135(3) 0.1699(2) 0.57518(15) 0.0215(8) Uani 1 1 d . . . . .
C42 C 1.1024(3) 0.2035(3) 0.5557(2) 0.0418(12) Uani 1 1 d . . . . .
H42A H 1.1489 0.2236 0.5779 0.050 Uiso 1 1 calc R . . . .
H42B H 1.1180 0.2323 0.5166 0.050 Uiso 1 1 calc R . . . .
C43 C 1.1212(4) 0.1149(3) 0.5627(2) 0.0519(14) Uani 1 1 d . . . . .
H43A H 1.1162 0.0871 0.6024 0.062 Uiso 1 1 calc R . . . .
H43B H 1.1920 0.1050 0.5466 0.062 Uiso 1 1 calc R . . . .
C44 C 1.0409(3) 0.0830(3) 0.5345(2) 0.0402(11) Uani 1 1 d . . . . .
H44A H 1.0513 0.1058 0.4943 0.048 Uiso 1 1 calc R . . . .
H44B H 1.0481 0.0242 0.5420 0.048 Uiso 1 1 calc R . . . .
C45 C 0.9701(3) 0.2899(2) 0.59131(16) 0.0258(9) Uani 1 1 d . . . . .
C46 C 0.9724(3) 0.2881(3) 0.64667(17) 0.0328(10) Uani 1 1 d . . . . .
C47 C 0.9486(4) 0.3574(3) 0.66272(18) 0.0388(11) Uani 1 1 d . . . . .
H47 H 0.9489 0.3566 0.7004 0.047 Uiso 1 1 calc R . . . .
C48 C 0.9241(4) 0.4282(3) 0.6255(2) 0.0404(11) Uani 1 1 d . . . . .
C49 C 0.9256(3) 0.4290(3) 0.57060(19) 0.0374(11) Uani 1 1 d . . . . .
H49 H 0.9091 0.4774 0.5448 0.045 Uiso 1 1 calc R . . . .
C50 C 0.9501(3) 0.3615(2) 0.55226(17) 0.0299(10) Uani 1 1 d . . . . .
C51 C 1.0023(4) 0.2124(3) 0.68825(19) 0.0458(13) Uani 1 1 d . . . . .
H51A H 0.9995 0.2227 0.7247 0.069 Uiso 1 1 calc GR . . . .
H51B H 1.0732 0.1955 0.6778 0.069 Uiso 1 1 calc GR . . . .
H51C H 0.9537 0.1702 0.6891 0.069 Uiso 1 1 calc GR . . . .
C52 C 0.8977(5) 0.5029(3) 0.6446(2) 0.0662(17) Uani 1 1 d . . . . .
H52A H 0.8885 0.5480 0.6127 0.099 Uiso 1 1 calc GR . . . .
H52B H 0.9543 0.5140 0.6645 0.099 Uiso 1 1 calc GR . . . .
H52C H 0.8330 0.4952 0.6689 0.099 Uiso 1 1 calc GR . . . .
C53 C 0.9594(4) 0.3639(3) 0.49231(17) 0.0389(11) Uani 1 1 d . . . . .
H53A H 1.0329 0.3585 0.4796 0.058 Uiso 1 1 calc GR . . . .
H53B H 0.9310 0.4149 0.4716 0.058 Uiso 1 1 calc GR . . . .
H53C H 0.9205 0.3199 0.4866 0.058 Uiso 1 1 calc GR . . . .
C54 C 0.8522(3) 0.0552(2) 0.55291(16) 0.0242(8) Uani 1 1 d . . . . .
C55 C 0.7951(3) 0.0760(3) 0.50681(17) 0.0304(9) Uani 1 1 d . . . . .
C56 C 0.7147(3) 0.0276(3) 0.50418(19) 0.0375(11) Uani 1 1 d . . . . .
H56 H 0.6752 0.0415 0.4732 0.045 Uiso 1 1 calc R . . . .
C57 C 0.6898(3) -0.0407(3) 0.5454(2) 0.0411(11) Uani 1 1 d . . . . .
C58 C 0.7495(4) -0.0601(3) 0.5901(2) 0.0407(11) Uani 1 1 d . . . . .
H58 H 0.7342 -0.1073 0.6183 0.049 Uiso 1 1 calc R . . . .
C59 C 0.8305(3) -0.0133(2) 0.59523(17) 0.0324(10) Uani 1 1 d . . . . .
C60 C 0.8227(4) 0.1485(3) 0.46094(17) 0.0407(11) Uani 1 1 d . . . . .
H60A H 0.8230 0.1954 0.4758 0.061 Uiso 1 1 calc GR . . . .
H60B H 0.7712 0.1569 0.4338 0.061 Uiso 1 1 calc GR . . . .
H60C H 0.8919 0.1405 0.4432 0.061 Uiso 1 1 calc GR . . . .
C61 C 0.6007(4) -0.0922(3) 0.5416(3) 0.0651(16) Uani 1 1 d . . . . .
H61A H 0.5925 -0.1360 0.5750 0.098 Uiso 1 1 calc GR . . . .
H61B H 0.6154 -0.1140 0.5095 0.098 Uiso 1 1 calc GR . . . .
H61C H 0.5363 -0.0597 0.5379 0.098 Uiso 1 1 calc GR . . . .
C62 C 0.8941(4) -0.0361(3) 0.64395(18) 0.0446(12) Uani 1 1 d . . . . .
H62A H 0.8839 0.0043 0.6650 0.067 Uiso 1 1 calc GR . . . .
H62B H 0.9679 -0.0395 0.6312 0.067 Uiso 1 1 calc GR . . . .
H62C H 0.8719 -0.0881 0.6675 0.067 Uiso 1 1 calc GR . . . .
C63 C 0.5302(3) 0.1951(2) 0.60070(15) 0.0246(9) Uani 1 1 d . . . . .
C64 C 0.5404(3) 0.1134(2) 0.60562(18) 0.0348(10) Uani 1 1 d . . . . .
H64 H 0.6060 0.0911 0.5962 0.042 Uiso 1 1 calc R . . . .
C65 C 0.4559(4) 0.0643(3) 0.6241(2) 0.0459(12) Uani 1 1 d . . . . .
H65 H 0.4634 0.0087 0.6267 0.055 Uiso 1 1 calc R . . . .
C66 C 0.3612(4) 0.0956(3) 0.6389(2) 0.0445(12) Uani 1 1 d . . . . .
H66 H 0.3032 0.0618 0.6516 0.053 Uiso 1 1 calc R . . . .
C67 C 0.3504(3) 0.1766(3) 0.63502(19) 0.0407(11) Uani 1 1 d . . . . .
H67 H 0.2851 0.1983 0.6456 0.049 Uiso 1 1 calc R . . . .
C68 C 0.4343(3) 0.2263(3) 0.61580(17) 0.0340(10) Uani 1 1 d . . . . .
H68 H 0.4263 0.2819 0.6129 0.041 Uiso 1 1 calc R . . . .
C69 C 0.6410(3) 0.2899(2) 0.50303(15) 0.0258(9) Uani 1 1 d . . . . .
C70 C 0.7033(3) 0.3527(3) 0.47381(17) 0.0355(10) Uani 1 1 d . . . . .
H70 H 0.7436 0.3792 0.4930 0.043 Uiso 1 1 calc R . . . .
C71 C 0.7076(4) 0.3772(3) 0.41710(18) 0.0421(12) Uani 1 1 d . . . . .
H71 H 0.7503 0.4206 0.3977 0.051 Uiso 1 1 calc R . . . .
C72 C 0.6500(4) 0.3388(3) 0.38863(18) 0.0430(12) Uani 1 1 d . . . . .
H72 H 0.6543 0.3548 0.3496 0.052 Uiso 1 1 calc R . . . .
C73 C 0.5868(4) 0.2775(3) 0.41685(18) 0.0420(12) Uani 1 1 d . . . . .
H73 H 0.5458 0.2519 0.3974 0.050 Uiso 1 1 calc R . . . .
C74 C 0.5822(3) 0.2526(3) 0.47394(17) 0.0344(10) Uani 1 1 d . . . . .
H74 H 0.5386 0.2097 0.4932 0.041 Uiso 1 1 calc R . . . .
C75 C 0.6144(3) 0.3463(2) 0.59985(16) 0.0273(9) Uani 1 1 d . . . . .
C76 C 0.6522(3) 0.3544(3) 0.64784(18) 0.0361(11) Uani 1 1 d . . . . .
H76 H 0.6987 0.3151 0.6667 0.043 Uiso 1 1 calc R . . . .
C77 C 0.6221(4) 0.4199(3) 0.6682(2) 0.0453(12) Uani 1 1 d . . . . .
H77 H 0.6478 0.4249 0.7010 0.054 Uiso 1 1 calc R . . . .
C78 C 0.5557(4) 0.4773(3) 0.6413(2) 0.0432(12) Uani 1 1 d . . . . .
H78 H 0.5352 0.5219 0.6556 0.052 Uiso 1 1 calc R . . . .
C79 C 0.5186(4) 0.4703(3) 0.59339(19) 0.0393(11) Uani 1 1 d . . . . .
H79 H 0.4724 0.5099 0.5747 0.047 Uiso 1 1 calc R . . . .
C80 C 0.5488(3) 0.4056(2) 0.57259(17) 0.0305(10) Uani 1 1 d . . . . .
H80 H 0.5242 0.4017 0.5391 0.037 Uiso 1 1 calc R . . . .
F7 F 0.3373(2) 0.88646(16) 0.73385(12) 0.0500(7) Uani 1 1 d . . . . .
F8 F 0.2684(3) 0.91549(19) 0.65839(15) 0.1030(16) Uani 1 1 d . . . . .
F9 F 0.4080(3) 0.8434(2) 0.66847(16) 0.0980(14) Uani 1 1 d . . . . .
F10 F -0.0378(2) 0.76642(18) 0.66046(15) 0.0737(10) Uani 1 1 d . . . . .
F11 F -0.0506(2) 0.64426(17) 0.70495(11) 0.0484(7) Uani 1 1 d . . . . .
F12 F 0.0420(2) 0.6756(2) 0.62915(11) 0.0623(9) Uani 1 1 d . . . . .
F16 F -0.1584(3) 0.5376(2) 0.98369(14) 0.0785(10) Uani 1 1 d . . . . .
F17 F -0.1681(2) 0.5573(2) 0.89731(14) 0.0828(12) Uani 1 1 d . . . . .
F18 F -0.0900(2) 0.4543(2) 0.94179(14) 0.0682(9) Uani 1 1 d . . . . .
F22 F 0.2122(3) 0.3032(2) 0.71540(13) 0.0765(10) Uani 1 1 d . . . . .
F23 F 0.1791(3) 0.4260(2) 0.68190(13) 0.0771(11) Uani 1 1 d . . . . .
F24 F 0.3348(3) 0.3840(2) 0.68550(13) 0.0764(11) Uani 1 1 d . . . . .
F1 F 0.6219(5) 0.6171(5) 0.9677(3) 0.0974(12) Uani 0.65 1 d D . P A 1
F2 F 0.4688(6) 0.5842(4) 0.9983(3) 0.0974(12) Uani 0.65 1 d D . P A 1
F3 F 0.5014(6) 0.7067(4) 0.9575(2) 0.0974(12) Uani 0.65 1 d D . P A 1
F4 F 0.7367(4) 0.6211(4) 0.7797(3) 0.0948(12) Uani 0.65 1 d D . P B 1
F5 F 0.6313(4) 0.6852(4) 0.7278(2) 0.0948(12) Uani 0.65 1 d D . P B 1
F6 F 0.6417(5) 0.5578(4) 0.7401(3) 0.0948(12) Uani 0.65 1 d D . P B 1
F13 F 0.2072(5) 0.7752(4) 0.9545(3) 0.0820(10) Uani 0.55 1 d D . P C 1
F14 F 0.0702(5) 0.8251(4) 0.9174(3) 0.0820(10) Uani 0.55 1 d D . P C 1
F15 F 0.0590(5) 0.7545(4) 1.0010(2) 0.0820(10) Uani 0.55 1 d D . P C 1
F19 F 0.1444(4) 0.2697(3) 0.9412(2) 0.0674(9) Uani 0.65 1 d D . P D 1
F20 F 0.2981(4) 0.2959(3) 0.9560(2) 0.0674(9) Uani 0.65 1 d D . P D 1
F21 F 0.2816(4) 0.2116(3) 0.9112(2) 0.0674(9) Uani 0.65 1 d D . P D 1
F1A F 0.5958(11) 0.6861(7) 0.9504(4) 0.0974(12) Uani 0.35 1 d D . P E 2
F2A F 0.5949(9) 0.5634(7) 0.9830(5) 0.0974(12) Uani 0.35 1 d D . P E 2
F3A F 0.4537(9) 0.6260(8) 0.9928(5) 0.0974(12) Uani 0.35 1 d D . P E 2
F4A F 0.7104(8) 0.6727(6) 0.7527(5) 0.0948(12) Uani 0.35 1 d D . P B 2
F5A F 0.6121(8) 0.6117(8) 0.7171(3) 0.0948(12) Uani 0.35 1 d D . P B 2
F6A F 0.7079(7) 0.5499(5) 0.7773(4) 0.0948(12) Uani 0.35 1 d D . P B 2
F13A F 0.1882(6) 0.7491(5) 0.9818(3) 0.0820(10) Uani 0.45 1 d D . P C 2
F14A F 0.1271(7) 0.8248(4) 0.9100(3) 0.0820(10) Uani 0.45 1 d D . P C 2
F15A F 0.0248(6) 0.7778(5) 0.9819(3) 0.0820(10) Uani 0.45 1 d D . P C 2
F19A F 0.1631(6) 0.2898(6) 0.9546(4) 0.0674(9) Uani 0.35 1 d D . P D 2
F20A F 0.3281(6) 0.2791(6) 0.9426(4) 0.0674(9) Uani 0.35 1 d D . P D 2
F21A F 0.2337(7) 0.2104(4) 0.9070(4) 0.0674(9) Uani 0.35 1 d D . P D 2
C81 C 0.3753(3) 0.5926(2) 0.84350(16) 0.0291(9) Uani 1 1 d . . . . .
C82 C 0.4027(4) 0.6005(3) 0.89399(18) 0.0392(11) Uani 1 1 d . . . . .
H82 H 0.3503 0.5957 0.9237 0.047 Uiso 1 1 calc R . . . .
C83 C 0.5045(4) 0.6152(3) 0.9021(2) 0.0460(12) Uani 1 1 d D . . . .
C84 C 0.5835(4) 0.6208(3) 0.8604(2) 0.0494(13) Uani 1 1 d . . . . .
H84 H 0.6526 0.6321 0.8656 0.059 Uiso 1 1 calc R . . . .
C85 C 0.5593(4) 0.6094(3) 0.8111(2) 0.0403(11) Uani 1 1 d . . . . .
C86 C 0.4576(3) 0.5960(3) 0.80299(18) 0.0332(10) Uani 1 1 d . . . . .
H86 H 0.4434 0.5888 0.7684 0.040 Uiso 1 1 calc R . . . .
C88 C 0.6406(4) 0.6145(3) 0.7664(3) 0.0641(16) Uani 1 1 d D . . . .
C89 C 0.2294(3) 0.6496(2) 0.77346(15) 0.0268(9) Uani 1 1 d . . . . .
C90 C 0.2842(3) 0.7207(2) 0.75412(16) 0.0295(9) Uani 1 1 d . . . . .
H90 H 0.3456 0.7267 0.7705 0.035 Uiso 1 1 calc R . . . .
C91 C 0.2519(4) 0.7829(2) 0.71159(16) 0.0319(10) Uani 1 1 d . . . . .
C92 C 0.1637(4) 0.7763(2) 0.68679(16) 0.0329(10) Uani 1 1 d . . . . .
H92 H 0.1409 0.8191 0.6583 0.039 Uiso 1 1 calc R . . . .
C93 C 0.1088(3) 0.7063(2) 0.70409(15) 0.0286(9) Uani 1 1 d . . . . .
C94 C 0.1409(3) 0.6451(2) 0.74663(15) 0.0277(9) Uani 1 1 d . . . . .
H94 H 0.1010 0.5980 0.7582 0.033 Uiso 1 1 calc R . . . .
C95 C 0.3149(5) 0.8563(3) 0.6932(2) 0.0493(14) Uani 1 1 d . . . . .
C96 C 0.0159(4) 0.6974(3) 0.67566(18) 0.0371(11) Uani 1 1 d . . . . .
C97 C 0.1663(3) 0.5988(2) 0.87476(16) 0.0286(9) Uani 1 1 d . . . . .
C98 C 0.1713(3) 0.6658(3) 0.89517(17) 0.0342(10) Uani 1 1 d . . . . .
H98 H 0.2309 0.6983 0.8844 0.041 Uiso 1 1 calc R . . . .
C99 C 0.0926(4) 0.6870(3) 0.93058(18) 0.0401(11) Uani 1 1 d . . . . .
C100 C 0.0031(4) 0.6428(3) 0.94612(18) 0.0411(12) Uani 1 1 d . . . . .
H100 H -0.0505 0.6569 0.9706 0.049 Uiso 1 1 calc R . . . .
C101 C -0.0063(3) 0.5777(3) 0.92512(17) 0.0350(10) Uani 1 1 d . . . . .
C102 C 0.0742(3) 0.5558(3) 0.89048(16) 0.0306(10) Uani 1 1 d . . . . .
H102 H 0.0662 0.5102 0.8771 0.037 Uiso 1 1 calc R . . . .
C103 C 0.1068(4) 0.7578(4) 0.9506(2) 0.0611(15) Uani 1 1 d D . . . .
C104 C -0.1043(4) 0.5325(4) 0.9368(2) 0.0497(13) Uani 1 1 d . . . . .
C105 C 0.2499(3) 0.4906(2) 0.82234(16) 0.0282(9) Uani 1 1 d . . . . .
C106 C 0.2486(3) 0.4257(2) 0.86890(17) 0.0298(9) Uani 1 1 d . . . . .
H106 H 0.2508 0.4358 0.9040 0.036 Uiso 1 1 calc R . . . .
C107 C 0.2441(3) 0.3472(2) 0.86560(18) 0.0331(10) Uani 1 1 d . . . . .
C108 C 0.2411(3) 0.3297(2) 0.81538(18) 0.0333(10) Uani 1 1 d . . . . .
H108 H 0.2375 0.2760 0.8131 0.040 Uiso 1 1 calc R . . . .
C109 C 0.2434(3) 0.3922(3) 0.76855(17) 0.0312(10) Uani 1 1 d . . . . .
C110 C 0.2493(3) 0.4703(2) 0.77237(16) 0.0282(9) Uani 1 1 d . . . . .
H110 H 0.2530 0.5119 0.7394 0.034 Uiso 1 1 calc R . . . .
C111 C 0.2405(3) 0.2823(3) 0.91685(19) 0.0443(12) Uani 1 1 d D . . . .
C112 C 0.2434(4) 0.3763(3) 0.7136(2) 0.0409(11) Uani 1 1 d . . . . .
C87 C 0.5232(6) 0.6323(5) 0.9544(3) 0.083(2) Uani 0.65 1 d D . P A 1
C87A C 0.5346(10) 0.6236(7) 0.9550(4) 0.083(2) Uani 0.35 1 d D . P E 2
B1 B 0.2565(4) 0.5812(3) 0.82891(18) 0.0265(10) Uani 1 1 d . . . . .
O1 O 0.7591(2) 0.6479(2) 0.52602(14) 0.0485(9) Uani 1 1 d . . . . .
C113 C 0.7079(5) 0.6014(5) 0.5001(3) 0.087(2) Uani 1 1 d . . . . .
H11D H 0.6388 0.6262 0.4918 0.104 Uiso 1 1 calc R . . . .
H11E H 0.6963 0.5481 0.5258 0.104 Uiso 1 1 calc R . . . .
C114 C 0.7631(5) 0.5912(4) 0.4498(2) 0.0629(16) Uani 1 1 d . . . . .
H11F H 0.8309 0.5652 0.4577 0.094 Uiso 1 1 calc GR . . . .
H11G H 0.7735 0.6436 0.4237 0.094 Uiso 1 1 calc GR . . . .
H11H H 0.7224 0.5579 0.4338 0.094 Uiso 1 1 calc GR . . . .
C115 C 0.7047(5) 0.6674(4) 0.5720(3) 0.0739(19) Uani 1 1 d . . . . .
H11I H 0.6842 0.6175 0.5998 0.089 Uiso 1 1 calc R . . . .
H11J H 0.6404 0.6979 0.5607 0.089 Uiso 1 1 calc R . . . .
C116 C 0.7673(5) 0.7145(3) 0.5968(2) 0.0632(16) Uani 1 1 d . . . . .
H11K H 0.7797 0.7670 0.5712 0.095 Uiso 1 1 calc GR . . . .
H11L H 0.8342 0.6869 0.6046 0.095 Uiso 1 1 calc GR . . . .
H11M H 0.7302 0.7213 0.6310 0.095 Uiso 1 1 calc GR . . . .


_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
Br1 Ni1 2.3803(6) . ?
Br1 Ni2 2.3688(6) . ?
Ni1 P1 2.2172(12) . ?
Ni1 C1 1.937(4) . ?
Ni2 P2 2.2186(11) . ?
Ni2 C41 1.935(4) . ?
P1 C23 1.824(4) . ?
P1 C29 1.827(4) . ?
P1 C35 1.839(4) . ?
P2 C63 1.834(4) . ?
P2 C69 1.832(4) . ?
P2 C75 1.826(4) . ?
N1 C1 1.350(5) . ?
N1 C2 1.472(5) . ?
N1 C5 1.448(5) . ?
N2 C1 1.344(5) . ?
N2 C4 1.472(5) . ?
N2 C14 1.444(5) . ?
N3 C41 1.341(5) . ?
N3 C42 1.471(5) . ?
N3 C45 1.439(5) . ?
N4 C41 1.345(5) . ?
N4 C44 1.473(5) . ?
N4 C54 1.441(5) . ?
C2 C3 1.507(6) . ?
C3 C4 1.502(7) . ?
C5 C6 1.396(6) . ?
C5 C10 1.392(6) . ?
C6 C7 1.389(6) . ?
C6 C11 1.503(6) . ?
C7 C8 1.382(6) . ?
C8 C9 1.395(6) . ?
C8 C12 1.503(6) . ?
C9 C10 1.391(6) . ?
C10 C13 1.508(6) . ?
C14 C15 1.393(6) . ?
C14 C19 1.392(6) . ?
C15 C16 1.390(7) . ?
C15 C20 1.512(7) . ?
C16 C17 1.380(7) . ?
C17 C18 1.390(7) . ?
C17 C21 1.505(7) . ?
C18 C19 1.390(6) . ?
C19 C22 1.509(6) . ?
C23 C24 1.385(6) . ?
C23 C28 1.395(6) . ?
C24 C25 1.390(6) . ?
C25 C26 1.361(7) . ?
C26 C27 1.383(7) . ?
C27 C28 1.378(6) . ?
C29 C30 1.392(6) . ?
C29 C34 1.382(6) . ?
C30 C31 1.387(6) . ?
C31 C32 1.374(7) . ?
C32 C33 1.368(7) . ?
C33 C34 1.393(6) . ?
C35 C36 1.382(6) . ?
C35 C40 1.388(6) . ?
C36 C37 1.387(7) . ?
C37 C38 1.378(8) . ?
C38 C39 1.380(9) . ?
C39 C40 1.381(7) . ?
C42 C43 1.511(7) . ?
C43 C44 1.512(7) . ?
C45 C46 1.394(6) . ?
C45 C50 1.404(5) . ?
C46 C47 1.377(6) . ?
C46 C51 1.515(6) . ?
C47 C48 1.386(6) . ?
C48 C49 1.382(6) . ?
C48 C52 1.508(7) . ?
C49 C50 1.378(6) . ?
C50 C53 1.498(6) . ?
C54 C55 1.398(5) . ?
C54 C59 1.396(5) . ?
C55 C56 1.380(6) . ?
C55 C60 1.503(6) . ?
C56 C57 1.388(6) . ?
C57 C58 1.389(7) . ?
C57 C61 1.511(7) . ?
C58 C59 1.388(6) . ?
C59 C62 1.504(6) . ?
C63 C64 1.390(6) . ?
C63 C68 1.387(6) . ?
C64 C65 1.382(6) . ?
C65 C66 1.372(7) . ?
C66 C67 1.383(7) . ?
C67 C68 1.384(6) . ?
C69 C70 1.387(6) . ?
C69 C74 1.389(6) . ?
C70 C71 1.382(6) . ?
C71 C72 1.381(7) . ?
C72 C73 1.370(7) . ?
C73 C74 1.392(6) . ?
C75 C76 1.392(6) . ?
C75 C80 1.385(5) . ?
C76 C77 1.386(6) . ?
C77 C78 1.370(7) . ?
C78 C79 1.379(6) . ?
C79 C80 1.382(6) . ?
F7 C95 1.328(5) . ?
F8 C95 1.329(6) . ?
F9 C95 1.336(7) . ?
F10 C96 1.341(5) . ?
F11 C96 1.315(5) . ?
F12 C96 1.334(5) . ?
F16 C104 1.337(6) . ?
F17 C104 1.330(5) . ?
F18 C104 1.335(6) . ?
F22 C112 1.335(5) . ?
F23 C112 1.336(5) . ?
F24 C112 1.310(5) . ?
F1 C87 1.347(6) . ?
F2 C87 1.357(6) . ?
F3 C87 1.327(7) . ?
F4 C88 1.332(6) . ?
F5 C88 1.364(6) . ?
F6 C88 1.321(6) . ?
F13 C103 1.363(6) . ?
F14 C103 1.345(6) . ?
F15 C103 1.351(6) . ?
F19 C111 1.332(5) . ?
F20 C111 1.366(5) . ?
F21 C111 1.348(5) . ?
F1A C87A 1.343(7) . ?
F2A C87A 1.360(7) . ?
F3A C87A 1.351(7) . ?
F4A C88 1.337(7) . ?
F5A C88 1.348(7) . ?
F6A C88 1.374(7) . ?
F13A C103 1.355(6) . ?
F14A C103 1.352(6) . ?
F15A C103 1.346(6) . ?
F19A C111 1.339(6) . ?
F20A C111 1.351(6) . ?
F21A C111 1.339(6) . ?
C81 C82 1.398(6) . ?
C81 C86 1.394(6) . ?
C81 B1 1.643(6) . ?
C82 C83 1.394(6) . ?
C83 C84 1.380(7) . ?
C83 C87 1.471(8) . ?
C83 C87A 1.473(8) . ?
C84 C85 1.376(7) . ?
C85 C86 1.388(6) . ?
C85 C88 1.453(7) . ?
C89 C90 1.399(5) . ?
C89 C94 1.399(6) . ?
C89 B1 1.642(6) . ?
C90 C91 1.393(5) . ?
C91 C92 1.374(6) . ?
C91 C95 1.486(6) . ?
C92 C93 1.382(6) . ?
C93 C94 1.382(5) . ?
C93 C96 1.489(6) . ?
C97 C98 1.393(6) . ?
C97 C102 1.400(6) . ?
C97 B1 1.637(6) . ?
C98 C99 1.388(6) . ?
C99 C100 1.382(7) . ?
C99 C103 1.467(8) . ?
C100 C101 1.379(7) . ?
C101 C102 1.396(6) . ?
C101 C104 1.482(7) . ?
C105 C106 1.402(5) . ?
C105 C110 1.396(6) . ?
C105 B1 1.628(6) . ?
C106 C107 1.387(6) . ?
C107 C108 1.384(6) . ?
C107 C111 1.479(6) . ?
C108 C109 1.382(6) . ?
C109 C110 1.387(6) . ?
C109 C112 1.483(6) . ?
O1 C113 1.385(7) . ?
O1 C115 1.407(7) . ?
C113 C114 1.445(8) . ?
C115 C116 1.460(8) . ?

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
Ni2 Br1 Ni1 167.64(3) . . ?
P1 Ni1 Br1 113.68(4) . . ?
C1 Ni1 Br1 122.16(11) . . ?
C1 Ni1 P1 124.15(11) . . ?
P2 Ni2 Br1 111.39(4) . . ?
C41 Ni2 Br1 123.75(10) . . ?
C41 Ni2 P2 124.72(11) . . ?
C23 P1 Ni1 113.43(14) . . ?
C23 P1 C29 103.37(19) . . ?
C23 P1 C35 105.11(19) . . ?
C29 P1 Ni1 122.12(13) . . ?
C29 P1 C35 101.83(18) . . ?
C35 P1 Ni1 109.25(14) . . ?
C63 P2 Ni2 107.47(12) . . ?
C69 P2 Ni2 122.39(13) . . ?
C69 P2 C63 103.36(18) . . ?
C75 P2 Ni2 115.82(13) . . ?
C75 P2 C63 103.54(19) . . ?
C75 P2 C69 102.16(18) . . ?
C1 N1 C2 125.2(4) . . ?
C1 N1 C5 117.7(3) . . ?
C5 N1 C2 117.1(3) . . ?
C1 N2 C4 124.9(4) . . ?
C1 N2 C14 118.5(3) . . ?
C14 N2 C4 116.6(3) . . ?
C41 N3 C42 125.9(4) . . ?
C41 N3 C45 117.5(3) . . ?
C45 N3 C42 116.6(3) . . ?
C41 N4 C44 125.4(3) . . ?
C41 N4 C54 117.9(3) . . ?
C54 N4 C44 116.6(3) . . ?
N1 C1 Ni1 120.7(3) . . ?
N2 C1 Ni1 122.0(3) . . ?
N2 C1 N1 116.4(4) . . ?
N1 C2 C3 109.0(4) . . ?
C4 C3 C2 109.5(4) . . ?
N2 C4 C3 109.4(4) . . ?
C6 C5 N1 118.1(4) . . ?
C10 C5 N1 119.4(4) . . ?
C10 C5 C6 122.5(4) . . ?
C5 C6 C11 121.3(4) . . ?
C7 C6 C5 117.4(4) . . ?
C7 C6 C11 121.3(4) . . ?
C8 C7 C6 122.6(4) . . ?
C7 C8 C9 117.8(4) . . ?
C7 C8 C12 121.6(4) . . ?
C9 C8 C12 120.6(4) . . ?
C10 C9 C8 122.4(4) . . ?
C5 C10 C13 122.0(4) . . ?
C9 C10 C5 117.3(4) . . ?
C9 C10 C13 120.7(4) . . ?
C15 C14 N2 120.0(4) . . ?
C19 C14 N2 118.9(4) . . ?
C19 C14 C15 121.0(4) . . ?
C14 C15 C20 121.2(4) . . ?
C16 C15 C14 117.8(4) . . ?
C16 C15 C20 121.0(4) . . ?
C17 C16 C15 123.0(4) . . ?
C16 C17 C18 117.7(5) . . ?
C16 C17 C21 121.9(5) . . ?
C18 C17 C21 120.4(5) . . ?
C19 C18 C17 121.6(5) . . ?
C14 C19 C22 120.8(4) . . ?
C18 C19 C14 118.8(4) . . ?
C18 C19 C22 120.4(4) . . ?
C24 C23 P1 117.8(3) . . ?
C24 C23 C28 118.3(4) . . ?
C28 C23 P1 123.9(3) . . ?
C23 C24 C25 120.1(4) . . ?
C26 C25 C24 121.2(4) . . ?
C25 C26 C27 119.3(5) . . ?
C28 C27 C26 120.2(5) . . ?
C27 C28 C23 120.9(4) . . ?
C30 C29 P1 119.7(3) . . ?
C34 C29 P1 121.3(3) . . ?
C34 C29 C30 118.7(4) . . ?
C31 C30 C29 120.4(4) . . ?
C32 C31 C30 120.2(5) . . ?
C33 C32 C31 119.9(4) . . ?
C32 C33 C34 120.5(4) . . ?
C29 C34 C33 120.3(4) . . ?
C36 C35 P1 123.5(4) . . ?
C36 C35 C40 119.5(4) . . ?
C40 C35 P1 117.0(3) . . ?
C35 C36 C37 120.0(5) . . ?
C38 C37 C36 120.1(5) . . ?
C37 C38 C39 120.1(5) . . ?
C38 C39 C40 119.9(6) . . ?
C39 C40 C35 120.3(5) . . ?
N3 C41 Ni2 121.1(3) . . ?
N3 C41 N4 116.0(3) . . ?
N4 C41 Ni2 122.1(3) . . ?
N3 C42 C43 109.1(4) . . ?
C42 C43 C44 109.4(4) . . ?
N4 C44 C43 108.6(4) . . ?
C46 C45 N3 119.5(3) . . ?
C46 C45 C50 121.0(4) . . ?
C50 C45 N3 119.4(4) . . ?
C45 C46 C51 121.2(4) . . ?
C47 C46 C45 118.3(4) . . ?
C47 C46 C51 120.4(4) . . ?
C46 C47 C48 121.9(4) . . ?
C47 C48 C52 120.5(5) . . ?
C49 C48 C47 118.6(4) . . ?
C49 C48 C52 120.9(4) . . ?
C50 C49 C48 121.8(4) . . ?
C45 C50 C53 120.1(4) . . ?
C49 C50 C45 118.2(4) . . ?
C49 C50 C53 121.7(4) . . ?
C55 C54 N4 118.5(3) . . ?
C59 C54 N4 119.9(3) . . ?
C59 C54 C55 121.6(4) . . ?
C54 C55 C60 120.4(4) . . ?
C56 C55 C54 118.4(4) . . ?
C56 C55 C60 121.2(4) . . ?
C55 C56 C57 122.0(4) . . ?
C56 C57 C58 117.8(4) . . ?
C56 C57 C61 120.8(5) . . ?
C58 C57 C61 121.4(5) . . ?
C59 C58 C57 122.6(4) . . ?
C54 C59 C62 121.2(4) . . ?
C58 C59 C54 117.5(4) . . ?
C58 C59 C62 121.4(4) . . ?
C64 C63 P2 117.7(3) . . ?
C68 C63 P2 123.4(3) . . ?
C68 C63 C64 118.8(4) . . ?
C65 C64 C63 120.6(4) . . ?
C66 C65 C64 120.2(5) . . ?
C65 C66 C67 119.8(4) . . ?
C66 C67 C68 120.3(5) . . ?
C67 C68 C63 120.2(4) . . ?
C70 C69 P2 118.5(3) . . ?
C70 C69 C74 118.4(4) . . ?
C74 C69 P2 122.9(3) . . ?
C71 C70 C69 120.9(4) . . ?
C72 C71 C70 120.1(4) . . ?
C73 C72 C71 119.8(4) . . ?
C72 C73 C74 120.3(4) . . ?
C69 C74 C73 120.5(4) . . ?
C76 C75 P2 118.7(3) . . ?
C80 C75 P2 122.6(3) . . ?
C80 C75 C76 118.6(4) . . ?
C77 C76 C75 120.0(4) . . ?
C78 C77 C76 120.7(4) . . ?
C77 C78 C79 119.7(5) . . ?
C78 C79 C80 120.0(4) . . ?
C79 C80 C75 120.9(4) . . ?
C82 C81 B1 125.5(4) . . ?
C86 C81 C82 115.4(4) . . ?
C86 C81 B1 119.1(4) . . ?
C83 C82 C81 122.0(4) . . ?
C82 C83 C87 117.8(5) . . ?
C82 C83 C87A 122.6(7) . . ?
C84 C83 C82 120.9(5) . . ?
C84 C83 C87 121.0(5) . . ?
C84 C83 C87A 116.5(6) . . ?
C85 C84 C83 118.2(4) . . ?
C84 C85 C86 120.7(5) . . ?
C84 C85 C88 119.6(4) . . ?
C86 C85 C88 119.6(4) . . ?
C85 C86 C81 122.7(4) . . ?
F4 C88 F5 99.9(5) . . ?
F4 C88 C85 114.9(5) . . ?
F5 C88 C85 110.0(5) . . ?
F6 C88 F4 108.5(5) . . ?
F6 C88 F5 106.3(6) . . ?
F6 C88 C85 115.8(5) . . ?
F4A C88 F5A 102.3(7) . . ?
F4A C88 F6A 98.9(7) . . ?
F4A C88 C85 122.4(7) . . ?
F5A C88 F6A 100.9(7) . . ?
F5A C88 C85 117.8(6) . . ?
F6A C88 C85 111.1(6) . . ?
C90 C89 B1 122.7(4) . . ?
C94 C89 C90 115.3(3) . . ?
C94 C89 B1 121.5(3) . . ?
C91 C90 C89 122.2(4) . . ?
C90 C91 C95 118.9(4) . . ?
C92 C91 C90 120.6(4) . . ?
C92 C91 C95 120.5(4) . . ?
C91 C92 C93 118.8(4) . . ?
C92 C93 C94 120.2(4) . . ?
C92 C93 C96 119.0(4) . . ?
C94 C93 C96 120.8(4) . . ?
C93 C94 C89 122.9(4) . . ?
F7 C95 F8 105.5(4) . . ?
F7 C95 F9 103.9(4) . . ?
F7 C95 C91 113.9(4) . . ?
F8 C95 F9 107.1(4) . . ?
F8 C95 C91 113.2(4) . . ?
F9 C95 C91 112.6(4) . . ?
F10 C96 C93 112.1(4) . . ?
F11 C96 F10 106.7(4) . . ?
F11 C96 F12 105.9(4) . . ?
F11 C96 C93 114.4(3) . . ?
F12 C96 F10 105.0(4) . . ?
F12 C96 C93 112.1(4) . . ?
C98 C97 C102 115.4(4) . . ?
C98 C97 B1 120.4(4) . . ?
C102 C97 B1 123.6(4) . . ?
C99 C98 C97 122.6(4) . . ?
C98 C99 C103 118.2(4) . . ?
C100 C99 C98 120.8(5) . . ?
C100 C99 C103 121.1(4) . . ?
C101 C100 C99 118.3(4) . . ?
C100 C101 C102 120.5(4) . . ?
C100 C101 C104 120.3(4) . . ?
C102 C101 C104 119.1(5) . . ?
C101 C102 C97 122.3(4) . . ?
F13 C103 C99 115.7(5) . . ?
F14 C103 F13 103.5(6) . . ?
F14 C103 F15 105.6(5) . . ?
F14 C103 C99 112.5(5) . . ?
F15 C103 F13 104.1(6) . . ?
F15 C103 C99 114.3(5) . . ?
F13A C103 C99 112.4(6) . . ?
F14A C103 F13A 104.7(6) . . ?
F14A C103 C99 113.8(6) . . ?
F15A C103 F13A 105.1(6) . . ?
F15A C103 F14A 104.9(6) . . ?
F15A C103 C99 115.0(6) . . ?
F16 C104 C101 113.4(5) . . ?
F17 C104 F16 106.5(4) . . ?
F17 C104 F18 105.4(5) . . ?
F17 C104 C101 112.3(4) . . ?
F18 C104 F16 104.8(4) . . ?
F18 C104 C101 113.8(4) . . ?
C106 C105 B1 120.0(4) . . ?
C110 C105 C106 115.1(4) . . ?
C110 C105 B1 124.9(3) . . ?
C107 C106 C105 122.4(4) . . ?
C106 C107 C111 119.0(4) . . ?
C108 C107 C106 120.8(4) . . ?
C108 C107 C111 120.2(4) . . ?
C109 C108 C107 118.4(4) . . ?
C108 C109 C110 120.2(4) . . ?
C108 C109 C112 120.4(4) . . ?
C110 C109 C112 119.4(4) . . ?
C109 C110 C105 123.1(4) . . ?
F19 C111 F20 105.2(4) . . ?
F19 C111 F21 107.9(4) . . ?
F19 C111 C107 112.5(4) . . ?
F20 C111 C107 114.1(4) . . ?
F21 C111 F20 101.0(4) . . ?
F21 C111 C107 115.1(4) . . ?
F19A C111 F20A 104.6(6) . . ?
F19A C111 F21A 108.0(6) . . ?
F19A C111 C107 114.6(6) . . ?
F20A C111 C107 111.4(5) . . ?
F21A C111 F20A 105.9(6) . . ?
F21A C111 C107 111.8(6) . . ?
F22 C112 F23 105.0(4) . . ?
F22 C112 C109 113.7(4) . . ?
F23 C112 C109 112.2(4) . . ?
F24 C112 F22 105.9(4) . . ?
F24 C112 F23 105.6(4) . . ?
F24 C112 C109 113.6(4) . . ?
F1 C87 F2 101.8(6) . . ?
F1 C87 C83 113.7(6) . . ?
F2 C87 C83 112.7(6) . . ?
F3 C87 F1 105.8(6) . . ?
F3 C87 F2 106.2(6) . . ?
F3 C87 C83 115.4(6) . . ?
F1A C87A F2A 100.2(8) . . ?
F1A C87A F3A 109.0(9) . . ?
F1A C87A C83 113.8(9) . . ?
F2A C87A C83 115.9(9) . . ?
F3A C87A F2A 102.0(8) . . ?
F3A C87A C83 114.4(9) . . ?
C89 B1 C81 110.0(3) . . ?
C97 B1 C81 113.4(3) . . ?
C97 B1 C89 102.0(3) . . ?
C105 B1 C81 107.3(3) . . ?
C105 B1 C89 113.1(3) . . ?
C105 B1 C97 111.2(3) . . ?
C113 O1 C115 116.9(5) . . ?
O1 C113 C114 114.0(5) . . ?
O1 C115 C116 112.0(5) . . ?

