# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_231031_RAL_LLR_NO_Br_100K
_database_code_depnum_ccdc_archive 'CCDC 2296335'
loop_
_audit_author_name
_audit_author_address
'Roger A. Lalancette'
;Rutgers University, Newark
United States of America
;
_audit_update_record             
;
2023-11-16 deposited with the CCDC.	2023-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H66 Ni P2'
_chemical_formula_sum            'C42 H66 Ni P2'
_chemical_formula_weight         691.59

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'
P P 0.2955 0.4335 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   18.8020(2)
_cell_length_b                   17.9299(2)
_cell_length_c                   22.3674(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7540.45(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    21337
_cell_measurement_theta_min      3.922
_cell_measurement_theta_max      75.980

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_F_000             3008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.079
_exptl_absorpt_coefficient_mu    1.733
_shelx_estimated_absorpt_T_min   0.819
_shelx_estimated_absorpt_T_max   0.874
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.789
_oxdiff_exptl_absorpt_empirical_full_max 1.312
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100(2)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            81981
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_av_R_equivalents  0.1055
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.939
_diffrn_reflns_theta_max         76.471
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7670
_reflns_number_gt                6341
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0411P)²+4.1527P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7670
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.0997
_refine_ls_wR_factor_gt          0.0922
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.41236(2) 0.53430(2) 0.34311(2) 0.01424(9) Uani 1 1 d . . . . .
P1 P 0.39530(2) 0.64813(3) 0.37120(2) 0.01547(11) Uani 1 1 d . . . . .
P2 P 0.44899(2) 0.43371(3) 0.30050(2) 0.01589(11) Uani 1 1 d . . . . .
C41 C 0.25329(9) 0.52871(10) 0.31891(8) 0.0175(4) Uani 1 1 d . . . . .
H41 H 0.261645 0.554021 0.282261 0.021 Uiso 1 1 calc R U . . .
C33 C 0.51573(9) 0.56340(10) 0.33872(8) 0.0159(3) Uani 1 1 d . . . . .
H33 H 0.523750 0.580923 0.296813 0.019 Uiso 1 1 calc R U . . .
C26 C 0.56813(9) 0.49797(10) 0.34833(8) 0.0171(4) Uani 1 1 d . . . . .
C36 C 0.31211(9) 0.50721(10) 0.35371(8) 0.0162(3) Uani 1 1 d . . . . .
C19 C 0.43455(10) 0.43047(10) 0.21834(8) 0.0188(4) Uani 1 1 d . . . . .
H19 H 0.460669 0.386040 0.202590 0.023 Uiso 1 1 calc R U . . .
C32 C 0.53720(9) 0.62930(10) 0.37940(7) 0.0168(3) Uani 1 1 d . . . . .
C30 C 0.66543(10) 0.58862(11) 0.37588(8) 0.0218(4) Uani 1 1 d . . . . .
H30 H 0.714985 0.604952 0.366282 0.026 Uiso 1 1 calc R U . . .
C37 C 0.29437(10) 0.46754(11) 0.40620(8) 0.0202(4) Uani 1 1 d . . . . .
H37 H 0.331953 0.450224 0.430966 0.024 Uiso 1 1 calc R U . . .
C28 C 0.58558(9) 0.53866(10) 0.45550(8) 0.0178(4) Uani 1 1 d . . . . .
H28 H 0.582641 0.522087 0.498118 0.021 Uiso 1 1 calc R U . . .
C13 C 0.41809(10) 0.34139(10) 0.32718(8) 0.0193(4) Uani 1 1 d . . . . .
H13 H 0.364924 0.342624 0.326530 0.023 Uiso 1 1 calc R U . . .
C7 C 0.34024(9) 0.69908(10) 0.31666(8) 0.0173(4) Uani 1 1 d . . . . .
H7 H 0.289873 0.683900 0.324316 0.021 Uiso 1 1 calc R U . . .
C11 C 0.30598(10) 0.70477(11) 0.20781(8) 0.0207(4) Uani 1 1 d . . . . .
H11A H 0.319559 0.688582 0.167060 0.025 Uiso 1 1 calc R U . . .
H11B H 0.257647 0.685545 0.216226 0.025 Uiso 1 1 calc R U . . .
C25 C 0.54677(9) 0.43301(11) 0.30746(8) 0.0200(4) Uani 1 1 d . . . . .
H25A H 0.562903 0.385128 0.324829 0.024 Uiso 1 1 calc R U . . .
H25B H 0.569018 0.438927 0.267627 0.024 Uiso 1 1 calc R U . . .
C12 C 0.35843(9) 0.67234(10) 0.25319(8) 0.0188(4) Uani 1 1 d . . . . .
H12A H 0.407349 0.688119 0.242797 0.023 Uiso 1 1 calc R U . . .
H12B H 0.356557 0.617191 0.251708 0.023 Uiso 1 1 calc R U . . .
C27 C 0.56435(9) 0.47418(10) 0.41439(8) 0.0178(4) Uani 1 1 d . . . . .
H27A H 0.515345 0.457981 0.424039 0.021 Uiso 1 1 calc R U . . .
H27B H 0.596643 0.431395 0.421172 0.021 Uiso 1 1 calc R U . . .
C1 C 0.35561(10) 0.66619(11) 0.44630(8) 0.0197(4) Uani 1 1 d . . . . .
H1 H 0.368796 0.622374 0.471641 0.024 Uiso 1 1 calc R U . . .
C35 C 0.48386(9) 0.69220(10) 0.36841(8) 0.0186(4) Uani 1 1 d . . . . .
H35A H 0.492089 0.715457 0.328865 0.022 Uiso 1 1 calc R U . . .
H35B H 0.488180 0.731063 0.399641 0.022 Uiso 1 1 calc R U . . .
C31 C 0.61414(10) 0.65400(11) 0.36588(8) 0.0201(4) Uani 1 1 d . . . . .
H31A H 0.617564 0.671299 0.323942 0.024 Uiso 1 1 calc R U . . .
H31B H 0.627360 0.696032 0.392346 0.024 Uiso 1 1 calc R U . . .
C14 C 0.44037(10) 0.32819(10) 0.39260(8) 0.0209(4) Uani 1 1 d . . . . .
H14A H 0.492921 0.327040 0.395244 0.025 Uiso 1 1 calc R U . . .
H14B H 0.423134 0.370009 0.417608 0.025 Uiso 1 1 calc R U . . .
C29 C 0.66189(10) 0.56373(11) 0.44144(8) 0.0211(4) Uani 1 1 d . . . . .
H29A H 0.675536 0.605560 0.467960 0.025 Uiso 1 1 calc R U . . .
H29B H 0.695379 0.521999 0.448329 0.025 Uiso 1 1 calc R U . . .
C24 C 0.35546(10) 0.42008(12) 0.20329(8) 0.0231(4) Uani 1 1 d . . . . .
H24A H 0.337995 0.373497 0.221966 0.028 Uiso 1 1 calc R U . . .
H24B H 0.327892 0.462161 0.220149 0.028 Uiso 1 1 calc R U . . .
C20 C 0.46408(10) 0.49952(11) 0.18644(8) 0.0228(4) Uani 1 1 d . . . . .
H20A H 0.440597 0.544735 0.202425 0.027 Uiso 1 1 calc R U . . .
H20B H 0.515694 0.503723 0.194500 0.027 Uiso 1 1 calc R U . . .
C34 C 0.53447(10) 0.60411(10) 0.44536(7) 0.0183(4) Uani 1 1 d . . . . .
H34A H 0.547899 0.646233 0.471646 0.022 Uiso 1 1 calc R U . . .
H34B H 0.485418 0.588718 0.455700 0.022 Uiso 1 1 calc R U . . .
C40 C 0.18312(10) 0.51443(11) 0.33591(8) 0.0206(4) Uani 1 1 d . . . . .
H40 H 0.145136 0.530741 0.311144 0.025 Uiso 1 1 calc R U . . .
C39 C 0.16834(10) 0.47668(11) 0.38858(9) 0.0228(4) Uani 1 1 d . . . . .
H39 H 0.120634 0.467547 0.400494 0.027 Uiso 1 1 calc R U . . .
C42 C 0.64493(9) 0.52360(11) 0.33523(8) 0.0208(4) Uani 1 1 d . . . . .
H42A H 0.678118 0.481515 0.341770 0.025 Uiso 1 1 calc R U . . .
H42B H 0.648804 0.539221 0.292899 0.025 Uiso 1 1 calc R U . . .
C8 C 0.34197(11) 0.78471(10) 0.31982(9) 0.0224(4) Uani 1 1 d . . . . .
H8A H 0.328433 0.801281 0.360480 0.027 Uiso 1 1 calc R U . . .
H8B H 0.390767 0.802702 0.311563 0.027 Uiso 1 1 calc R U . . .
C10 C 0.30537(11) 0.78985(11) 0.21064(9) 0.0251(4) Uani 1 1 d . . . . .
H10A H 0.268503 0.809264 0.183139 0.030 Uiso 1 1 calc R U . . .
H10B H 0.352022 0.809193 0.197203 0.030 Uiso 1 1 calc R U . . .
C6 C 0.27366(10) 0.66655(11) 0.44342(8) 0.0223(4) Uani 1 1 d . . . . .
H6A H 0.257371 0.709832 0.419586 0.027 Uiso 1 1 calc R U . . .
H6B H 0.256822 0.620562 0.423433 0.027 Uiso 1 1 calc R U . . .
C38 C 0.22494(11) 0.45252(11) 0.42350(9) 0.0248(4) Uani 1 1 d . . . . .
H6 H 0.216087 0.425631 0.459336 0.030 Uiso 1 1 calc R U . . .
C18 C 0.44098(11) 0.27468(11) 0.28856(9) 0.0260(4) Uani 1 1 d . . . . .
H18A H 0.423132 0.281768 0.247309 0.031 Uiso 1 1 calc R U . . .
H18B H 0.493561 0.272703 0.286868 0.031 Uiso 1 1 calc R U . . .
C23 C 0.34327(11) 0.41640(12) 0.13554(8) 0.0271(4) Uani 1 1 d . . . . .
H23A H 0.366423 0.371102 0.119356 0.033 Uiso 1 1 calc R U . . .
H23B H 0.291638 0.412668 0.127409 0.033 Uiso 1 1 calc R U . . .
C2 C 0.38317(11) 0.73517(12) 0.47959(9) 0.0253(4) Uani 1 1 d . . . . .
H2A H 0.435468 0.731665 0.483886 0.030 Uiso 1 1 calc R U . . .
H2B H 0.372312 0.780417 0.455916 0.030 Uiso 1 1 calc R U . . .
C3 C 0.34920(12) 0.74213(13) 0.54158(9) 0.0300(5) Uani 1 1 d . . . . .
H3A H 0.365916 0.700574 0.567112 0.036 Uiso 1 1 calc R U . . .
H3B H 0.364783 0.789434 0.560268 0.036 Uiso 1 1 calc R U . . .
C5 C 0.24208(11) 0.67099(12) 0.50638(8) 0.0273(4) Uani 1 1 d . . . . .
H5A H 0.189523 0.671965 0.503761 0.033 Uiso 1 1 calc R U . . .
H5B H 0.256055 0.626177 0.529414 0.033 Uiso 1 1 calc R U . . .
C9 C 0.29031(11) 0.81774(11) 0.27393(9) 0.0249(4) Uani 1 1 d . . . . .
H9A H 0.241034 0.804242 0.285161 0.030 Uiso 1 1 calc R U . . .
H9B H 0.294109 0.872808 0.274663 0.030 Uiso 1 1 calc R U . . .
C15 C 0.41031(11) 0.25514(11) 0.41650(9) 0.0266(4) Uani 1 1 d . . . . .
H15A H 0.357719 0.257848 0.416856 0.032 Uiso 1 1 calc R U . . .
H15B H 0.426623 0.247701 0.458163 0.032 Uiso 1 1 calc R U . . .
C4 C 0.26805(12) 0.74064(13) 0.53867(9) 0.0302(5) Uani 1 1 d . . . . .
H4A H 0.248369 0.741567 0.579711 0.036 Uiso 1 1 calc R U . . .
H4B H 0.250801 0.785538 0.517371 0.036 Uiso 1 1 calc R U . . .
C22 C 0.37312(12) 0.48493(13) 0.10410(9) 0.0308(5) Uani 1 1 d . . . . .
H22A H 0.346338 0.529721 0.116866 0.037 Uiso 1 1 calc R U . . .
H22B H 0.367227 0.479355 0.060342 0.037 Uiso 1 1 calc R U . . .
C17 C 0.41275(12) 0.20076(11) 0.31319(10) 0.0299(5) Uani 1 1 d . . . . .
H17A H 0.360250 0.200086 0.309821 0.036 Uiso 1 1 calc R U . . .
H17B H 0.431687 0.159185 0.288805 0.036 Uiso 1 1 calc R U . . .
C21 C 0.45178(11) 0.49510(13) 0.11881(9) 0.0283(4) Uani 1 1 d . . . . .
H21A H 0.469380 0.541400 0.099763 0.034 Uiso 1 1 calc R U . . .
H21B H 0.479155 0.452715 0.102228 0.034 Uiso 1 1 calc R U . . .
C16 C 0.43375(13) 0.18893(12) 0.37843(10) 0.0323(5) Uani 1 1 d . . . . .
H16A H 0.411226 0.142783 0.393659 0.039 Uiso 1 1 calc R U . . .
H16B H 0.485974 0.182919 0.381333 0.039 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 C36 1.9609(18) . ?
Ni1 C33 2.0148(17) . ?
Ni1 P2 2.1530(5) . ?
Ni1 P1 2.1595(5) . ?
P1 C7 1.8424(18) . ?
P1 C35 1.8441(18) . ?
P1 C1 1.8665(18) . ?
P2 C25 1.8450(18) . ?
P2 C13 1.8531(19) . ?
P2 C19 1.8585(18) . ?
C41 C40 1.397(3) . ?
C41 C36 1.406(2) . ?
C33 C32 1.545(2) . ?
C33 C26 1.547(2) . ?
C26 C25 1.534(3) . ?
C26 C27 1.540(2) . ?
C26 C42 1.543(2) . ?
C36 C37 1.413(3) . ?
C19 C20 1.533(3) . ?
C19 C24 1.536(3) . ?
C32 C35 1.529(3) . ?
C32 C31 1.543(2) . ?
C32 C34 1.544(2) . ?
C30 C42 1.528(3) . ?
C30 C31 1.534(3) . ?
C30 C29 1.534(2) . ?
C37 C38 1.388(3) . ?
C28 C27 1.530(3) . ?
C28 C34 1.534(3) . ?
C28 C29 1.536(2) . ?
C13 C18 1.537(3) . ?
C13 C14 1.540(3) . ?
C7 C12 1.537(2) . ?
C7 C8 1.537(3) . ?
C11 C10 1.527(3) . ?
C11 C12 1.530(2) . ?
C1 C2 1.534(3) . ?
C1 C6 1.542(3) . ?
C14 C15 1.524(3) . ?
C24 C23 1.534(3) . ?
C20 C21 1.532(3) . ?
C40 C39 1.387(3) . ?
C39 C38 1.389(3) . ?
C8 C9 1.532(3) . ?
C10 C9 1.528(3) . ?
C6 C5 1.530(3) . ?
C18 C17 1.530(3) . ?
C23 C22 1.523(3) . ?
C2 C3 1.532(3) . ?
C3 C4 1.527(3) . ?
C5 C4 1.523(3) . ?
C15 C16 1.526(3) . ?
C22 C21 1.526(3) . ?
C17 C16 1.526(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
C36 Ni1 C33 175.81(7) . . ?
C36 Ni1 P2 98.83(5) . . ?
C33 Ni1 P2 83.50(5) . . ?
C36 Ni1 P1 93.22(5) . . ?
C33 Ni1 P1 84.99(5) . . ?
P2 Ni1 P1 165.47(2) . . ?
C7 P1 C35 105.82(8) . . ?
C7 P1 C1 106.57(8) . . ?
C35 P1 C1 108.49(8) . . ?
C7 P1 Ni1 111.07(6) . . ?
C35 P1 Ni1 105.13(6) . . ?
C1 P1 Ni1 119.03(6) . . ?
C25 P2 C13 106.21(9) . . ?
C25 P2 C19 103.23(8) . . ?
C13 P2 C19 104.16(8) . . ?
C25 P2 Ni1 106.68(6) . . ?
C13 P2 Ni1 120.36(6) . . ?
C19 P2 Ni1 114.66(6) . . ?
C40 C41 C36 122.81(17) . . ?
C32 C33 C26 109.37(14) . . ?
C32 C33 Ni1 114.92(11) . . ?
C26 C33 Ni1 114.28(12) . . ?
C25 C26 C27 110.46(15) . . ?
C25 C26 C42 110.96(15) . . ?
C27 C26 C42 107.94(14) . . ?
C25 C26 C33 109.03(14) . . ?
C27 C26 C33 108.31(14) . . ?
C42 C26 C33 110.10(15) . . ?
C41 C36 C37 114.36(16) . . ?
C41 C36 Ni1 128.40(13) . . ?
C37 C36 Ni1 116.88(13) . . ?
C20 C19 C24 110.27(15) . . ?
C20 C19 P2 112.47(12) . . ?
C24 C19 P2 111.22(12) . . ?
C35 C32 C31 111.82(15) . . ?
C35 C32 C34 110.34(14) . . ?
C31 C32 C34 107.62(14) . . ?
C35 C32 C33 107.34(14) . . ?
C31 C32 C33 110.43(14) . . ?
C34 C32 C33 109.30(14) . . ?
C42 C30 C31 109.74(15) . . ?
C42 C30 C29 109.63(15) . . ?
C31 C30 C29 109.53(15) . . ?
C38 C37 C36 123.47(17) . . ?
C27 C28 C34 109.01(14) . . ?
C27 C28 C29 109.98(15) . . ?
C34 C28 C29 109.34(15) . . ?
C18 C13 C14 109.77(16) . . ?
C18 C13 P2 115.24(13) . . ?
C14 C13 P2 110.97(12) . . ?
C12 C7 C8 110.44(15) . . ?
C12 C7 P1 109.38(12) . . ?
C8 C7 P1 116.93(12) . . ?
C10 C11 C12 110.92(15) . . ?
C26 C25 P2 107.82(12) . . ?
C11 C12 C7 110.54(15) . . ?
C28 C27 C26 110.82(15) . . ?
C2 C1 C6 110.76(15) . . ?
C2 C1 P1 116.21(13) . . ?
C6 C1 P1 111.26(12) . . ?
C32 C35 P1 105.70(12) . . ?
C30 C31 C32 109.96(15) . . ?
C15 C14 C13 111.38(15) . . ?
C30 C29 C28 108.74(14) . . ?
C23 C24 C19 111.49(15) . . ?
C21 C20 C19 111.30(16) . . ?
C28 C34 C32 110.15(14) . . ?
C39 C40 C41 120.67(17) . . ?
C40 C39 C38 118.45(17) . . ?
C30 C42 C26 110.49(15) . . ?
C9 C8 C7 109.99(15) . . ?
C11 C10 C9 111.53(15) . . ?
C5 C6 C1 110.45(15) . . ?
C37 C38 C39 120.21(17) . . ?
C17 C18 C13 112.00(16) . . ?
C22 C23 C24 111.49(17) . . ?
C3 C2 C1 111.36(17) . . ?
C4 C3 C2 112.12(16) . . ?
C4 C5 C6 110.76(17) . . ?
C10 C9 C8 112.13(16) . . ?
C14 C15 C16 111.45(17) . . ?
C5 C4 C3 110.78(17) . . ?
C23 C22 C21 110.73(17) . . ?
C16 C17 C18 112.01(17) . . ?
C22 C21 C20 111.43(16) . . ?
C15 C16 C17 110.53(17) . . ?

_refine_diff_density_max         0.386
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.063



####################################################################### 
# 
# 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_221028RAL_LLR_291-d
_database_code_depnum_ccdc_archive 'CCDC 2296337'
loop_
_audit_author_name
_audit_author_address
'Denis Spasyuk'
;Canadian Light Source
Canada
;
_audit_update_record             
;
2023-11-16 deposited with the CCDC.	2023-11-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT084_221028RAL_LLR_291-d 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.37 Report
RESPONSE: The complex polycrystalline composition of this material, along with
a substantial presence of disordere fragments in the molecule,
have made it challenging to acquire high-quality data for analysis and 
subsequently refine the structure effectively to achieve satisfactory
refinment parameters. 
;

# end Validation Reply Form 

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C90 H66 B2 F40 Ni P2 [+ Et2O]'
_chemical_formula_sum            'C90 H66 B2 F40 Ni P2'
_chemical_formula_weight         2049.69

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'
F F 0.0727 0.0534 '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'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.8180(3)
_cell_length_b                   16.7110(3)
_cell_length_c                   19.1240(5)
_cell_angle_alpha                94.760(2)
_cell_angle_beta                 90.210(2)
_cell_angle_gamma                90.440(2)
_cell_volume                     4719.04(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    110
_cell_measurement_reflns_used    23311
_cell_measurement_theta_min      2.658
_cell_measurement_theta_max      70.400
_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_F_000             2068
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.723
_shelx_estimated_absorpt_T_min   0.445
_shelx_estimated_absorpt_T_max   0.794
_exptl_absorpt_correction_T_min  0.71765
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.382
_oxdiff_exptl_absorpt_empirical_full_max 2.857
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      110
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71305
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_theta_min         2.662
_diffrn_reflns_theta_max         71.500
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.680
_diffrn_measured_fraction_theta_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.680
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.680
_diffrn_reflns_point_group_measured_fraction_full 0.964
_reflns_number_total             16177
_reflns_number_gt                13103
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL2018 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXle (HÃ1/4bschle, 2011)'
_computing_publication_material  'Linxtl  6.0.1'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1759P)²+78.9947P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16177
_refine_ls_number_parameters     1412
_refine_ls_number_restraints     2457
_refine_ls_R_factor_all          0.1752
_refine_ls_R_factor_gt           0.1558
_refine_ls_wR_factor_ref         0.4047
_refine_ls_wR_factor_gt          0.3887
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      0.969
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.82685(9) 0.36269(8) 0.24178(9) 0.0355(4) Uani 1 1 d . . . . .
P1 P 0.85849(15) 0.15317(13) 0.26269(14) 0.0378(6) Uani 1 1 d . . . . .
F1 F 0.4920(3) 0.4653(3) 0.2739(3) 0.0444(13) Uani 1 1 d . . . . .
C1 C 0.7977(6) 0.2781(5) 0.3366(5) 0.0390(19) Uani 1 1 d D . . . .
H1 H 0.845586 0.263923 0.370283 0.047 Uiso 1 1 calc R U . . .
B1 B 0.3208(7) 0.3972(6) 0.3296(6) 0.038(2) Uani 1 1 d . . . . .
P2 P 0.85423(15) 0.48955(13) 0.21646(13) 0.0357(5) Uani 1 1 d . . . . .
F2 F 0.5880(3) 0.5704(4) 0.3243(4) 0.0618(18) Uani 1 1 d . . . . .
C2 C 0.7474(6) 0.3467(5) 0.3465(5) 0.043(2) Uani 1 1 d D . . . .
H2 H 0.767177 0.384069 0.387311 0.052 Uiso 1 1 calc R U . . .
F3 F 0.5341(4) 0.6247(4) 0.4467(4) 0.070(2) Uani 1 1 d . . . . .
C3 C 0.6904(6) 0.3811(6) 0.2995(5) 0.046(2) Uani 1 1 d D . . . .
H3 H 0.665338 0.436027 0.310507 0.055 Uiso 1 1 calc R U . . .
F4 F 0.3766(4) 0.5689(4) 0.5169(3) 0.0558(15) Uani 1 1 d . . . . .
C4 C 0.6777(6) 0.3425(6) 0.2385(6) 0.048(2) Uani 1 1 d D . . . .
H4 H 0.637792 0.362623 0.201614 0.057 Uiso 1 1 calc R U . . .
F5 F 0.2790(3) 0.4654(3) 0.4667(3) 0.0462(13) Uani 1 1 d . . . . .
C5 C 0.7264(6) 0.2720(5) 0.2284(5) 0.041(2) Uani 1 1 d D . . . .
H5 H 0.722095 0.243426 0.180465 0.050 Uiso 1 1 calc R U . . .
F6 F 0.1235(3) 0.3749(3) 0.3050(3) 0.0443(13) Uani 1 1 d . . . . .
C6 C 0.7875(5) 0.2400(5) 0.2742(4) 0.0337(17) Uani 1 1 d D . . . .
F7 F 0.0068(3) 0.2835(3) 0.3855(3) 0.0501(15) Uani 1 1 d . . . . .
C7 C 0.9546(5) 0.3463(5) 0.1982(5) 0.0346(17) Uani 1 1 d . . . . .
H7 H 0.996052 0.362149 0.238367 0.042 Uiso 1 1 calc R U . . .
F8 F 0.0536(4) 0.2036(3) 0.5061(4) 0.0537(15) Uani 1 1 d . . . . .
C8 C 0.9824(6) 0.2614(6) 0.1758(5) 0.0382(18) Uani 1 1 d . . . . .
F9 F 0.2240(4) 0.2169(3) 0.5431(3) 0.0457(13) Uani 1 1 d . . . . .
C9 C 1.0855(6) 0.2625(6) 0.1569(5) 0.0413(19) Uani 1 1 d . . . . .
H9A H 1.103473 0.207756 0.138717 0.050 Uiso 1 1 calc R U . . .
H9B H 1.120713 0.276999 0.200261 0.050 Uiso 1 1 calc R U . . .
F10 F 0.3443(3) 0.3071(3) 0.4622(3) 0.0433(13) Uani 1 1 d . . . . .
C10 C 1.1114(7) 0.3266(6) 0.0975(6) 0.046(2) Uani 1 1 d . . . . .
H10 H 1.177930 0.324915 0.088827 0.055 Uiso 1 1 calc R U . . .
F11 F 0.2622(4) 0.2959(4) 0.2350(3) 0.0543(15) Uani 1 1 d . . . . .
C11 C 1.0856(6) 0.4098(6) 0.1209(5) 0.040(2) Uani 1 1 d . . . . .
H11A H 1.099410 0.445595 0.083489 0.048 Uiso 1 1 calc R U . . .
H11B H 1.120816 0.428780 0.163188 0.048 Uiso 1 1 calc R U . . .
F12 F 0.3396(4) 0.1609(4) 0.1963(4) 0.069(2) Uani 1 1 d . . . . .
C12 C 0.9813(6) 0.4132(6) 0.1380(5) 0.0401(19) Uani 1 1 d . . . . .
F13 F 0.4975(4) 0.1041(4) 0.2465(4) 0.069(2) Uani 1 1 d . . . . .
C13 C 0.9363(6) 0.2499(6) 0.1110(5) 0.0422(19) Uani 1 1 d . . . . .
H13A H 0.870693 0.253277 0.120081 0.051 Uiso 1 1 calc R U . . .
H13B H 0.948794 0.194934 0.090024 0.051 Uiso 1 1 calc R U . . .
F14 F 0.5762(4) 0.1886(3) 0.3335(4) 0.0552(16) Uani 1 1 d . . . . .
C14 C 0.9633(7) 0.3156(6) 0.0521(6) 0.048(2) Uani 1 1 d . . . . .
H14 H 0.929565 0.298965 0.007795 0.058 Uiso 1 1 calc R U . . .
F15 F 0.5049(3) 0.3254(3) 0.3698(3) 0.0476(15) Uani 1 1 d . . . . .
C15 C 1.0665(7) 0.3125(6) 0.0346(6) 0.048(2) Uani 1 1 d . . . . .
H15A H 1.082535 0.259162 0.011764 0.058 Uiso 1 1 calc R U . . .
H15B H 1.082417 0.353969 0.002589 0.058 Uiso 1 1 calc R U . . .
F16 F 0.1883(4) 0.5211(3) 0.3490(3) 0.0469(13) Uani 1 1 d . . . . .
C16 C 0.9361(7) 0.3974(6) 0.0751(5) 0.042(2) Uani 1 1 d . . . . .
H16A H 0.954606 0.435531 0.040704 0.051 Uiso 1 1 calc R U . . .
H16B H 0.869928 0.400663 0.081687 0.051 Uiso 1 1 calc R U . . .
F17 F 0.1229(4) 0.6319(4) 0.2553(4) 0.0669(18) Uani 1 1 d . . . . .
C17 C 0.8674(8) 0.0991(7) 0.3479(6) 0.053(2) Uani 1 1 d . . . . .
H17 H 0.903000 0.138510 0.379432 0.064 Uiso 1 1 calc R U . . .
F18 F 0.1788(6) 0.6321(6) 0.1202(5) 0.088(2) Uani 1 1 d . . . . .
C18 C 0.7825(8) 0.0833(7) 0.3939(6) 0.056(3) Uani 1 1 d . . . . .
H18A H 0.741939 0.045025 0.366441 0.067 Uiso 1 1 calc R U . . .
H18B H 0.749446 0.134321 0.402884 0.067 Uiso 1 1 calc R U . . .
F19 F 0.3078(6) 0.5235(6) 0.0826(4) 0.088(2) Uani 1 1 d . . . . .
C19 C 0.8033(8) 0.0487(8) 0.4667(7) 0.063(3) Uani 1 1 d . . . . .
H19A H 0.833492 0.091602 0.497309 0.075 Uiso 1 1 calc R U . . .
H19B H 0.744910 0.036926 0.488894 0.075 Uiso 1 1 calc R U . . .
F20 F 0.3759(4) 0.4173(4) 0.1743(4) 0.0601(16) Uani 1 1 d . . . . .
C20 C 0.8604(9) -0.0255(9) 0.4662(7) 0.068(3) Uani 1 1 d . . . . .
H20A H 0.826149 -0.073162 0.446182 0.081 Uiso 1 1 calc R U . . .
H20B H 0.879726 -0.034899 0.514429 0.081 Uiso 1 1 calc R U . . .
F21 F 0.1292(4) 1.0500(3) 0.2347(3) 0.0507(15) Uani 1 1 d . . . . .
C21 C 0.9450(8) -0.0093(8) 0.4191(7) 0.063(3) Uani 1 1 d . . . . .
H21A H 0.984951 0.029825 0.446104 0.075 Uiso 1 1 calc R U . . .
H21B H 0.978878 -0.060091 0.411298 0.075 Uiso 1 1 calc R U . . .
F22 F 0.1458(4) 1.1423(3) 0.3326(3) 0.0567(16) Uani 1 1 d . . . . .
C22 C 0.9268(8) 0.0227(7) 0.3461(7) 0.057(3) Uani 1 1 d . . . . .
H22A H 0.985506 0.034738 0.324569 0.068 Uiso 1 1 calc R U . . .
H22B H 0.897011 -0.020362 0.315520 0.068 Uiso 1 1 calc R U . . .
F23 F 0.2851(4) 1.1203(4) 0.4141(3) 0.0605(17) Uani 1 1 d . . . . .
F24 F 0.4053(4) 0.9971(4) 0.3957(4) 0.0630(18) Uani 1 1 d . . . . .
F25 F 0.3913(4) 0.9030(3) 0.2996(3) 0.0535(16) Uani 1 1 d . . . . .
C23A C 0.8143(16) 0.1050(14) 0.1932(14) 0.043(2) Uani 0.415(19) 1 d D U P A 1
H23A H 0.800903 0.144728 0.158282 0.052 Uiso 0.415(19) 1 calc R U P A 1
C24A C 0.7206(15) 0.0671(16) 0.2166(13) 0.045(2) Uani 0.415(19) 1 d D U P A 1
H24A H 0.731491 0.023161 0.247193 0.054 Uiso 0.415(19) 1 calc R U P A 1
H24B H 0.683377 0.108547 0.242440 0.054 Uiso 0.415(19) 1 calc R U P A 1
C25A C 0.6786(14) 0.0385(17) 0.1562(15) 0.049(2) Uani 0.415(19) 1 d D U P A 1
H25A H 0.668250 0.082335 0.125473 0.058 Uiso 0.415(19) 1 calc R U P A 1
H25B H 0.619671 0.013857 0.166625 0.058 Uiso 0.415(19) 1 calc R U P A 1
C26A C 0.7407(15) -0.0235(16) 0.1213(16) 0.049(2) Uani 0.415(19) 1 d D U P A 1
H26A H 0.710341 -0.049536 0.079047 0.059 Uiso 0.415(19) 1 calc R U P A 1
H26B H 0.752006 -0.065478 0.153854 0.059 Uiso 0.415(19) 1 calc R U P A 1
C27A C 0.8354(15) 0.0133(17) 0.0989(14) 0.048(3) Uani 0.415(19) 1 d D U P A 1
H27A H 0.872348 -0.028612 0.073326 0.057 Uiso 0.415(19) 1 calc R U P A 1
H27B H 0.825720 0.057311 0.068126 0.057 Uiso 0.415(19) 1 calc R U P A 1
C28A C 0.8768(15) 0.0412(16) 0.1586(13) 0.045(2) Uani 0.415(19) 1 d D U P A 1
H28A H 0.936206 0.065052 0.148568 0.054 Uiso 0.415(19) 1 calc R U P A 1
H28B H 0.885917 -0.002589 0.189661 0.054 Uiso 0.415(19) 1 calc R U P A 1
C23B C 0.8102(12) 0.0938(10) 0.2082(10) 0.042(2) Uani 0.585(19) 1 d D U P A 2
H23B H 0.789720 0.124592 0.168462 0.051 Uiso 0.585(19) 1 calc R U P A 2
C24B C 0.7232(12) 0.0512(11) 0.2392(10) 0.044(2) Uani 0.585(19) 1 d D U P A 2
H24C H 0.741931 0.012372 0.272771 0.053 Uiso 0.585(19) 1 calc R U P A 2
H24D H 0.683696 0.091706 0.263875 0.053 Uiso 0.585(19) 1 calc R U P A 2
C25B C 0.6789(11) 0.0126(12) 0.1836(11) 0.047(2) Uani 0.585(19) 1 d D U P A 2
H25C H 0.661394 0.050847 0.149146 0.056 Uiso 0.585(19) 1 calc R U P A 2
H25D H 0.623863 -0.014690 0.199202 0.056 Uiso 0.585(19) 1 calc R U P A 2
C26B C 0.7454(11) -0.0477(11) 0.1519(12) 0.049(3) Uani 0.585(19) 1 d D U P A 2
H26C H 0.715913 -0.079662 0.112215 0.059 Uiso 0.585(19) 1 calc R U P A 2
H26D H 0.761425 -0.084921 0.187575 0.059 Uiso 0.585(19) 1 calc R U P A 2
C27B C 0.8360(11) -0.0085(12) 0.1245(11) 0.048(2) Uani 0.585(19) 1 d D U P A 2
H27C H 0.875527 -0.050861 0.102564 0.057 Uiso 0.585(19) 1 calc R U P A 2
H27D H 0.821348 0.029239 0.088840 0.057 Uiso 0.585(19) 1 calc R U P A 2
C28B C 0.8782(11) 0.0308(11) 0.1794(10) 0.044(2) Uani 0.585(19) 1 d D U P A 2
H28C H 0.934260 0.056839 0.164326 0.053 Uiso 0.585(19) 1 calc R U P A 2
H28D H 0.893475 -0.006321 0.215286 0.053 Uiso 0.585(19) 1 calc R U P A 2
C29 C 0.9700(6) 0.1918(6) 0.2338(5) 0.042(2) Uani 1 1 d . . . . .
H29A H 1.002017 0.213048 0.277013 0.050 Uiso 1 1 calc R U . . .
H29B H 1.004152 0.144215 0.214794 0.050 Uiso 1 1 calc R U . . .
C30 C 0.9580(6) 0.4972(6) 0.1583(6) 0.043(2) Uani 1 1 d . . . . .
H30A H 0.943821 0.526116 0.116573 0.051 Uiso 1 1 calc R U . . .
H30B H 1.008185 0.525452 0.184638 0.051 Uiso 1 1 calc R U . . .
C31 C 0.8808(6) 0.5427(6) 0.2886(5) 0.041(2) Uani 1 1 d . . . . .
H31 H 0.912004 0.592801 0.276205 0.049 Uiso 1 1 calc R U . . .
C32 C 0.7972(6) 0.5669(6) 0.3346(6) 0.042(2) Uani 1 1 d . . . . .
H32A H 0.753610 0.596540 0.307315 0.051 Uiso 1 1 calc R U . . .
H32B H 0.766708 0.518330 0.349617 0.051 Uiso 1 1 calc R U . . .
C33 C 0.8256(7) 0.6135(6) 0.3908(6) 0.046(2) Uani 1 1 d . . . . .
H33A H 0.773607 0.629971 0.420826 0.055 Uiso 1 1 calc R U . . .
H33B H 0.855181 0.662480 0.375726 0.055 Uiso 1 1 calc R U . . .
C34 C 0.8950(7) 0.5647(7) 0.4337(6) 0.053(3) Uani 1 1 d . . . . .
H34A H 0.914981 0.598326 0.476095 0.063 Uiso 1 1 calc R U . . .
H34B H 0.864733 0.516229 0.449205 0.063 Uiso 1 1 calc R U . . .
C35 C 0.9770(7) 0.5396(7) 0.3896(6) 0.057(3) Uani 1 1 d . . . . .
H35A H 1.009461 0.587764 0.375660 0.068 Uiso 1 1 calc R U . . .
H35B H 1.018897 0.508510 0.417120 0.068 Uiso 1 1 calc R U . . .
F36 F 0.2446(4) 0.7943(3) 0.3073(3) 0.0526(14) Uani 1 1 d . . . . .
C36 C 0.9480(6) 0.4939(6) 0.3316(6) 0.046(2) Uani 1 1 d . . . . .
H36A H 0.917612 0.444886 0.345903 0.055 Uiso 1 1 calc R U . . .
H36B H 1.000338 0.477199 0.302026 0.055 Uiso 1 1 calc R U . . .
F37 F 0.3367(4) 0.6560(3) 0.3170(3) 0.0567(15) Uani 1 1 d . . . . .
C37 C 0.7628(6) 0.5496(5) 0.1755(6) 0.042(2) Uani 1 1 d . . . . .
H37 H 0.708627 0.550250 0.206575 0.050 Uiso 1 1 calc R U . . .
F38 F 0.4511(4) 0.6174(4) 0.2082(4) 0.0631(18) Uani 1 1 d . . . . .
C38 C 0.7377(7) 0.5160(6) 0.1099(6) 0.047(2) Uani 1 1 d . . . . .
H38A H 0.719205 0.459354 0.113153 0.056 Uiso 1 1 calc R U . . .
H38B H 0.789830 0.516683 0.077783 0.056 Uiso 1 1 calc R U . . .
F39 F 0.4668(4) 0.7206(4) 0.0914(4) 0.0620(17) Uani 1 1 d . . . . .
C39 C 0.6595(7) 0.5623(7) 0.0804(6) 0.056(3) Uani 1 1 d . . . . .
H39A H 0.609713 0.564098 0.114920 0.067 Uiso 1 1 calc R U . . .
H39B H 0.637257 0.531455 0.037263 0.067 Uiso 1 1 calc R U . . .
F40 F 0.3753(4) 0.8590(4) 0.0808(3) 0.0571(15) Uani 1 1 d . . . . .
C40 C 0.6806(8) 0.6521(7) 0.0620(6) 0.058(3) Uani 1 1 d D . . . .
H40A H 0.729349 0.654157 0.026934 0.069 Uiso 1 1 calc R U . . .
H40B H 0.626156 0.678774 0.045109 0.069 Uiso 1 1 calc R U . . .
C41 C 0.7082(8) 0.6855(6) 0.1289(6) 0.056(3) Uani 1 1 d D . . . .
H41A H 0.656147 0.685885 0.161197 0.067 Uiso 1 1 calc R U . . .
H41B H 0.727508 0.741883 0.125389 0.067 Uiso 1 1 calc R U . . .
C42 C 0.7850(7) 0.6398(6) 0.1593(6) 0.049(2) Uani 1 1 d . . . . .
H42A H 0.805178 0.669856 0.203515 0.058 Uiso 1 1 calc R U . . .
H42B H 0.836232 0.638963 0.126199 0.058 Uiso 1 1 calc R U . . .
C43 C 0.3823(3) 0.4541(3) 0.3613(3) 0.0423(19) Uani 1 1 d G . . . .
C44 C 0.3568(3) 0.4877(4) 0.4272(3) 0.0401(19) Uani 1 1 d G . . . .
C45 C 0.4081(4) 0.5493(4) 0.4610(3) 0.051(2) Uani 1 1 d G . . . .
C46 C 0.4849(4) 0.5774(3) 0.4290(4) 0.058(2) Uani 1 1 d G . . . .
C47 C 0.5103(3) 0.5438(4) 0.3632(4) 0.048(2) Uani 1 1 d G . . . .
C48 C 0.4590(4) 0.4821(4) 0.3293(3) 0.046(2) Uani 1 1 d G . . . .
C49 C 0.2401(6) 0.3488(5) 0.3806(5) 0.0352(17) Uani 1 1 d . . . . .
C50 C 0.1516(6) 0.3389(5) 0.3641(5) 0.0369(17) Uani 1 1 d . . . . .
C51 C 0.0905(6) 0.2922(5) 0.4061(6) 0.0407(18) Uani 1 1 d . . . . .
C52 C 0.1131(6) 0.2510(6) 0.4661(6) 0.0428(19) Uani 1 1 d . . . . .
C53 C 0.2005(6) 0.2564(5) 0.4850(5) 0.0414(18) Uani 1 1 d . . . . .
C54 C 0.2591(6) 0.3059(5) 0.4410(5) 0.0369(17) Uani 1 1 d . . . . .
C55 C 0.3839(4) 0.3195(3) 0.3076(4) 0.043(2) Uani 1 1 d G . . . .
C56 C 0.3389(3) 0.2710(4) 0.2560(4) 0.047(2) Uani 1 1 d G . . . .
C57 C 0.3744(4) 0.1970(4) 0.2323(4) 0.060(3) Uani 1 1 d G . . . .
C58 C 0.4549(4) 0.1714(3) 0.2602(4) 0.055(3) Uani 1 1 d G . . . .
C59 C 0.5000(3) 0.2200(3) 0.3118(4) 0.048(2) Uani 1 1 d G . . . .
C60 C 0.4645(4) 0.2940(3) 0.3355(4) 0.051(2) Uani 1 1 d G . . . .
C61 C 0.2832(6) 0.4612(5) 0.2669(5) 0.0399(18) Uani 1 1 d . . . . .
C62 C 0.2183(6) 0.5202(6) 0.2836(6) 0.0413(18) Uani 1 1 d . . . . .
C63 C 0.1839(6) 0.5771(6) 0.2339(7) 0.050(2) Uani 1 1 d . . . . .
C64 C 0.2109(8) 0.5791(7) 0.1681(7) 0.061(2) Uani 1 1 d . . . . .
C65 C 0.2789(9) 0.5232(8) 0.1489(6) 0.061(3) Uani 1 1 d . . . . .
C66 C 0.3096(7) 0.4685(7) 0.1986(6) 0.050(2) Uani 1 1 d . . . . .
B2 B 0.2463(8) 0.9211(7) 0.1958(7) 0.048(2) Uani 1 1 d . . . . .
C71 C 0.2557(4) 0.9671(3) 0.2559(3) 0.0404(18) Uani 1 1 d G . . . .
C72 C 0.3271(4) 0.9581(3) 0.3018(3) 0.044(2) Uani 1 1 d G . . . .
C73 C 0.3388(4) 1.0124(4) 0.3603(3) 0.050(2) Uani 1 1 d G . . . .
C74 C 0.2791(5) 1.0756(4) 0.3729(3) 0.052(2) Uani 1 1 d G . . . .
C75 C 0.2077(4) 1.0846(3) 0.3270(3) 0.045(2) Uani 1 1 d G . . . .
C76 C 0.1959(4) 1.0304(4) 0.2685(3) 0.043(2) Uani 1 1 d G . . . .
C77A C 0.2865(5) 0.9994(5) 0.1253(5) 0.0531(18) Uani 0.865(8) 1 d DG U P B 1
C78A C 0.2259(4) 1.0409(6) 0.0864(5) 0.0545(18) Uani 0.865(8) 1 d DG U P B 1
C79A C 0.2576(6) 1.0934(5) 0.0392(5) 0.0580(19) Uani 0.865(8) 1 d DG U P B 1
C80A C 0.3499(6) 1.1043(5) 0.0309(4) 0.060(2) Uani 0.865(8) 1 d DG U P B 1
C81A C 0.4105(4) 1.0627(6) 0.0697(5) 0.057(2) Uani 0.865(8) 1 d DG U P B 1
C82A C 0.3788(5) 1.0103(6) 0.1169(5) 0.0526(19) Uani 0.865(8) 1 d DG U P B 1
F26A F 0.1369(5) 1.0324(5) 0.0932(4) 0.058(2) Uani 0.865(8) 1 d D U P B 1
F27A F 0.2056(7) 1.1423(5) -0.0038(4) 0.075(2) Uani 0.865(8) 1 d D U P B 1
F28A F 0.3850(7) 1.1610(5) -0.0265(5) 0.079(2) Uani 0.865(8) 1 d D U P B 1
F29A F 0.4979(6) 1.0760(6) 0.0568(5) 0.075(2) Uani 0.865(8) 1 d D U P B 1
F30A F 0.4325(6) 0.9687(6) 0.1597(5) 0.055(2) Uani 0.865(8) 1 d D U P B 1
C77B C 0.261(3) 0.985(4) 0.134(4) 0.053(2) Uani 0.135(8) 1 d D U P B 2
C78B C 0.189(2) 1.018(4) 0.099(4) 0.055(2) Uani 0.135(8) 1 d D U P B 2
C79B C 0.203(2) 1.072(4) 0.047(3) 0.057(3) Uani 0.135(8) 1 d D U P B 2
C80B C 0.288(2) 1.107(4) 0.040(4) 0.057(2) Uani 0.135(8) 1 d D U P B 2
C81B C 0.360(2) 1.072(4) 0.074(3) 0.056(2) Uani 0.135(8) 1 d D U P B 2
C82B C 0.348(3) 1.013(4) 0.121(4) 0.054(2) Uani 0.135(8) 1 d D U P B 2
F26B F 0.103(2) 0.999(3) 0.114(2) 0.055(6) Uani 0.135(8) 1 d D U P B 2
F27B F 0.136(3) 1.113(3) 0.010(3) 0.075(7) Uani 0.135(8) 1 d D U P B 2
F28B F 0.309(4) 1.166(3) -0.018(3) 0.078(5) Uani 0.135(8) 1 d D U P B 2
F29B F 0.440(3) 1.086(4) 0.044(3) 0.076(6) Uani 0.135(8) 1 d D U P B 2
F30B F 0.414(3) 0.987(4) 0.162(4) 0.055(7) Uani 0.135(8) 1 d D U P B 2
C83A C 0.1385(10) 0.8786(13) 0.2150(9) 0.047(2) Uani 0.360(9) 1 d DG U P B 1
C84A C 0.1074(11) 0.8451(13) 0.1504(8) 0.049(2) Uani 0.360(9) 1 d DG U P B 1
C85A C 0.0239(11) 0.8065(13) 0.1453(8) 0.052(2) Uani 0.360(9) 1 d DG U P B 1
C86A C -0.0285(9) 0.8015(12) 0.2049(10) 0.052(2) Uani 0.360(9) 1 d DG U P B 1
C87A C 0.0026(11) 0.8350(13) 0.2696(8) 0.048(2) Uani 0.360(9) 1 d DG U P B 1
C88A C 0.0861(11) 0.8736(14) 0.2747(8) 0.047(2) Uani 0.360(9) 1 d DG U P B 1
F31A F 0.0988(15) 0.8918(15) 0.3322(10) 0.051(4) Uani 0.360(9) 1 d D U P B 1
F32A F -0.0532(12) 0.8245(11) 0.3278(11) 0.056(4) Uani 0.360(9) 1 d D U P B 1
F33A F -0.1071(12) 0.7688(14) 0.2132(14) 0.079(4) Uani 0.360(9) 1 d D U P B 1
F34A F 0.0050(16) 0.7821(17) 0.0910(12) 0.086(5) Uani 0.360(9) 1 d D U P B 1
F35A F 0.1637(14) 0.8496(15) 0.0923(10) 0.060(4) Uani 0.360(9) 1 d D U P B 1
C83B C 0.1441(9) 0.8909(10) 0.1900(7) 0.044(2) Uani 0.640(9) 1 d D U P B 2
C84B C 0.1251(9) 0.8669(10) 0.1229(7) 0.049(2) Uani 0.640(9) 1 d D U P B 2
C85B C 0.0406(9) 0.8350(11) 0.1129(8) 0.054(2) Uani 0.640(9) 1 d D U P B 2
C86B C -0.0204(10) 0.8240(11) 0.1660(8) 0.055(2) Uani 0.640(9) 1 d D U P B 2
C87B C -0.0018(9) 0.8441(10) 0.2344(8) 0.050(2) Uani 0.640(9) 1 d D U P B 2
C88B C 0.0820(9) 0.8789(9) 0.2438(7) 0.045(2) Uani 0.640(9) 1 d D U P B 2
F31B F 0.0910(7) 0.8966(7) 0.3038(6) 0.042(2) Uani 0.640(9) 1 d D U P B 2
F32B F -0.0659(8) 0.8344(8) 0.2861(8) 0.071(3) Uani 0.640(9) 1 d D U P B 2
F33B F -0.1022(8) 0.7940(8) 0.1609(9) 0.083(4) Uani 0.640(9) 1 d D U P B 2
F34B F 0.0257(10) 0.8187(9) 0.0545(7) 0.086(4) Uani 0.640(9) 1 d D U P B 2
F35B F 0.1867(8) 0.8764(8) 0.0687(6) 0.059(3) Uani 0.640(9) 1 d D U P B 2
C89 C 0.3069(7) 0.8358(6) 0.1949(6) 0.0440(19) Uani 1 1 d . . . . .
C90 C 0.3008(6) 0.7808(6) 0.2516(6) 0.0438(19) Uani 1 1 d . . . . .
C91 C 0.3472(7) 0.7072(6) 0.2586(6) 0.047(2) Uani 1 1 d . . . . .
C92 C 0.4031(7) 0.6880(6) 0.2046(6) 0.047(2) Uani 1 1 d . . . . .
C93 C 0.4103(7) 0.7400(6) 0.1448(6) 0.048(2) Uani 1 1 d . . . . .
C94 C 0.3630(7) 0.8129(6) 0.1410(6) 0.0457(19) 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 C7 2.082(8) . ?
Ni1 C5 2.115(9) . ?
Ni1 C4 2.233(9) . ?
Ni1 P2 2.248(3) . ?
Ni1 C6 2.263(9) . ?
Ni1 C3 2.317(9) . ?
Ni1 C2 2.360(10) . ?
Ni1 C1 2.428(10) . ?
P1 C23B 1.547(17) . ?
P1 C23A 1.63(2) . ?
P1 C6 1.798(8) . ?
P1 C29 1.871(10) . ?
P1 C17 1.933(12) . ?
F1 C48 1.183(7) . ?
C1 C6 1.311(11) . ?
C1 C2 1.372(11) . ?
B1 C43 1.410(11) . ?
B1 C55 1.633(10) . ?
B1 C61 1.763(15) . ?
B1 C49 1.777(15) . ?
P2 C31 1.623(9) . ?
P2 C37 1.897(10) . ?
P2 C30 1.911(9) . ?
F2 C47 1.458(8) . ?
C2 C3 1.393(12) . ?
F3 C46 1.103(7) . ?
C3 C4 1.297(12) . ?
F4 C45 1.189(8) . ?
C4 C5 1.386(11) . ?
F5 C44 1.444(7) . ?
C5 C6 1.397(11) . ?
F6 C50 1.388(11) . ?
F7 C51 1.303(10) . ?
C7 C8 1.508(12) . ?
C7 C12 1.715(15) . ?
F8 C52 1.444(12) . ?
C8 C13 1.410(13) . ?
C8 C9 1.570(12) . ?
C8 C29 1.683(15) . ?
F9 C53 1.382(12) . ?
C9 C10 1.670(15) . ?
F10 C54 1.324(10) . ?
C10 C15 1.376(15) . ?
C10 C11 1.478(13) . ?
F11 C56 1.286(7) . ?
C11 C12 1.582(12) . ?
F12 C57 1.013(7) . ?
C12 C16 1.381(14) . ?
C12 C30 1.469(13) . ?
F13 C58 1.303(7) . ?
C13 C14 1.684(16) . ?
F14 C59 1.328(7) . ?
C14 C16 1.462(13) . ?
C14 C15 1.567(15) . ?
F15 C60 1.000(6) . ?
F16 C62 1.327(12) . ?
F17 C63 1.333(12) . ?
C17 C22 1.554(15) . ?
C17 C18 1.571(16) . ?
F18 C64 1.409(14) . ?
C18 C19 1.582(18) . ?
F19 C65 1.338(14) . ?
C19 C20 1.506(17) . ?
F20 C66 1.365(12) . ?
C20 C21 1.582(18) . ?
F21 C76 1.240(7) . ?
C21 C22 1.558(18) . ?
F22 C75 1.333(7) . ?
F23 C74 1.043(7) . ?
F24 C73 1.233(7) . ?
F25 C72 1.327(7) . ?
C23A C28A 1.527(19) . ?
C23A C24A 1.60(2) . ?
C24A C25A 1.36(2) . ?
C25A C26A 1.51(2) . ?
C26A C27A 1.60(2) . ?
C27A C28A 1.34(2) . ?
C23B C28B 1.534(17) . ?
C23B C24B 1.606(19) . ?
C24B C25B 1.362(19) . ?
C25B C26B 1.51(2) . ?
C26B C27B 1.60(2) . ?
C27B C28B 1.341(19) . ?
C31 C32 1.558(13) . ?
C31 C36 1.566(14) . ?
C32 C33 1.338(13) . ?
C33 C34 1.586(15) . ?
C34 C35 1.523(14) . ?
C35 C36 1.360(14) . ?
F36 C90 1.360(12) . ?
F37 C91 1.471(13) . ?
C37 C38 1.379(14) . ?
C37 C42 1.596(14) . ?
F38 C92 1.389(11) . ?
C38 C39 1.530(14) . ?
F39 C93 1.344(12) . ?
C39 C40 1.599(18) . ?
F40 C94 1.449(13) . ?
C40 C41 1.410(12) . ?
C41 C42 1.517(14) . ?
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C46 C47 1.3900 . ?
C47 C48 1.3900 . ?
C49 C50 1.353(12) . ?
C49 C54 1.437(14) . ?
C50 C51 1.475(14) . ?
C51 C52 1.425(15) . ?
C52 C53 1.345(14) . ?
C53 C54 1.503(14) . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C56 C57 1.3900 . ?
C57 C58 1.3900 . ?
C58 C59 1.3900 . ?
C59 C60 1.3900 . ?
C61 C66 1.380(15) . ?
C61 C62 1.402(13) . ?
C62 C63 1.492(15) . ?
C63 C64 1.324(17) . ?
C64 C65 1.410(18) . ?
C65 C66 1.446(17) . ?
B2 C71 1.335(13) . ?
B2 C83B 1.593(18) . ?
B2 C77B 1.67(4) . ?
B2 C89 1.690(14) . ?
B2 C83A 1.795(18) . ?
B2 C77A 2.042(15) . ?
C71 C72 1.3900 . ?
C71 C76 1.3900 . ?
C72 C73 1.3900 . ?
C73 C74 1.3900 . ?
C74 C75 1.3900 . ?
C75 C76 1.3900 . ?
C77A C78A 1.3900 . ?
C77A C82A 1.3900 . ?
C78A F26A 1.334(10) . ?
C78A C79A 1.3900 . ?
C79A C80A 1.3900 . ?
C79A F27A 1.433(9) . ?
C80A C81A 1.3900 . ?
C80A F28A 1.594(11) . ?
C81A F29A 1.339(11) . ?
C81A C82A 1.3900 . ?
C82A F30A 1.371(10) . ?
C77B C82B 1.395(18) . ?
C77B C78B 1.406(17) . ?
C78B F26B 1.35(2) . ?
C78B C79B 1.398(17) . ?
C79B C80B 1.396(18) . ?
C79B F27B 1.44(2) . ?
C80B C81B 1.400(17) . ?
C80B F28B 1.59(2) . ?
C81B F29B 1.34(2) . ?
C81B C82B 1.392(17) . ?
C82B F30B 1.363(19) . ?
C83A C84A 1.3900 . ?
C83A C88A 1.3900 . ?
C84A C85A 1.3900 . ?
C84A F35A 1.398(19) . ?
C85A F34A 1.118(17) . ?
C85A C86A 1.3900 . ?
C86A F33A 1.299(17) . ?
C86A C87A 1.3900 . ?
C87A C88A 1.3900 . ?
C87A F32A 1.410(18) . ?
C88A F31A 1.132(17) . ?
C83B C84B 1.340(14) . ?
C83B C88B 1.408(14) . ?
C84B C85B 1.363(14) . ?
C84B F35B 1.402(18) . ?
C85B F34B 1.147(17) . ?
C85B C86B 1.386(14) . ?
C86B F33B 1.308(16) . ?
C86B C87B 1.350(14) . ?
C87B C88B 1.372(14) . ?
C87B F32B 1.393(17) . ?
C88B F31B 1.169(15) . ?
C89 C94 1.358(15) . ?
C89 C90 1.481(16) . ?
C90 C91 1.430(14) . ?
C91 C92 1.346(15) . ?
C92 C93 1.496(17) . ?
C93 C94 1.417(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 Ni1 C5 121.2(3) . . ?
C7 Ni1 C4 151.1(3) . . ?
C5 Ni1 C4 37.1(3) . . ?
C7 Ni1 P2 81.4(3) . . ?
C5 Ni1 P2 140.7(3) . . ?
C4 Ni1 P2 108.0(3) . . ?
C7 Ni1 C6 104.3(3) . . ?
C5 Ni1 C6 37.0(3) . . ?
C4 Ni1 C6 67.7(3) . . ?
P2 Ni1 C6 174.1(2) . . ?
C7 Ni1 C3 175.2(4) . . ?
C5 Ni1 C3 60.8(3) . . ?
C4 Ni1 C3 33.1(3) . . ?
P2 Ni1 C3 99.5(3) . . ?
C6 Ni1 C3 74.7(3) . . ?
C7 Ni1 C2 140.9(4) . . ?
C5 Ni1 C2 67.8(4) . . ?
C4 Ni1 C2 60.1(4) . . ?
P2 Ni1 C2 116.5(2) . . ?
C6 Ni1 C2 58.1(3) . . ?
C3 Ni1 C2 34.6(3) . . ?
C7 Ni1 C1 113.2(3) . . ?
C5 Ni1 C1 60.8(3) . . ?
C4 Ni1 C1 75.6(4) . . ?
P2 Ni1 C1 144.1(2) . . ?
C6 Ni1 C1 32.2(3) . . ?
C3 Ni1 C1 63.4(3) . . ?
C2 Ni1 C1 33.3(3) . . ?
C23B P1 C6 106.2(8) . . ?
C23A P1 C6 101.9(10) . . ?
C23B P1 C29 114.9(7) . . ?
C23A P1 C29 105.5(9) . . ?
C6 P1 C29 105.3(4) . . ?
C23B P1 C17 106.3(9) . . ?
C23A P1 C17 118.8(11) . . ?
C6 P1 C17 111.5(5) . . ?
C29 P1 C17 112.6(5) . . ?
C6 C1 C2 113.8(9) . . ?
C6 C1 Ni1 67.0(6) . . ?
C2 C1 Ni1 70.6(6) . . ?
C43 B1 C55 103.4(7) . . ?
C43 B1 C61 94.1(7) . . ?
C55 B1 C61 121.5(8) . . ?
C43 B1 C49 120.9(8) . . ?
C55 B1 C49 98.2(7) . . ?
C61 B1 C49 119.3(7) . . ?
C31 P2 C37 104.4(5) . . ?
C31 P2 C30 104.3(5) . . ?
C37 P2 C30 105.9(5) . . ?
C31 P2 Ni1 108.5(4) . . ?
C37 P2 Ni1 120.3(3) . . ?
C30 P2 Ni1 112.1(3) . . ?
C1 C2 C3 129.0(9) . . ?
C1 C2 Ni1 76.1(6) . . ?
C3 C2 Ni1 71.0(6) . . ?
C4 C3 C2 117.6(9) . . ?
C4 C3 Ni1 69.9(5) . . ?
C2 C3 Ni1 74.4(5) . . ?
C3 C4 C5 113.9(9) . . ?
C3 C4 Ni1 77.0(6) . . ?
C5 C4 Ni1 66.9(5) . . ?
C4 C5 C6 128.3(9) . . ?
C4 C5 Ni1 76.1(5) . . ?
C6 C5 Ni1 77.3(5) . . ?
C1 C6 C5 117.3(8) . . ?
C1 C6 P1 111.9(6) . . ?
C5 C6 P1 130.8(7) . . ?
C1 C6 Ni1 80.8(6) . . ?
C5 C6 Ni1 65.7(5) . . ?
P1 C6 Ni1 123.9(4) . . ?
C8 C7 C12 113.3(7) . . ?
C8 C7 Ni1 117.4(6) . . ?
C12 C7 Ni1 113.9(5) . . ?
C13 C8 C7 99.8(8) . . ?
C13 C8 C9 105.6(8) . . ?
C7 C8 C9 108.1(7) . . ?
C13 C8 C29 118.5(8) . . ?
C7 C8 C29 117.9(8) . . ?
C9 C8 C29 106.1(7) . . ?
C8 C9 C10 113.5(8) . . ?
C15 C10 C11 103.0(9) . . ?
C15 C10 C9 114.4(9) . . ?
C11 C10 C9 112.0(8) . . ?
C10 C11 C12 109.9(8) . . ?
C16 C12 C30 102.9(9) . . ?
C16 C12 C11 106.7(8) . . ?
C30 C12 C11 108.0(8) . . ?
C16 C12 C7 112.8(8) . . ?
C30 C12 C7 115.5(8) . . ?
C11 C12 C7 110.4(7) . . ?
C8 C13 C14 115.2(8) . . ?
C16 C14 C15 110.8(9) . . ?
C16 C14 C13 112.2(8) . . ?
C15 C14 C13 111.1(8) . . ?
C10 C15 C14 106.4(9) . . ?
C12 C16 C14 103.4(9) . . ?
C22 C17 C18 107.2(9) . . ?
C22 C17 P1 117.5(8) . . ?
C18 C17 P1 121.9(8) . . ?
C17 C18 C19 115.3(10) . . ?
C20 C19 C18 117.7(10) . . ?
C19 C20 C21 106.0(11) . . ?
C22 C21 C20 117.4(10) . . ?
C17 C22 C21 114.9(10) . . ?
C28A C23A C24A 111.9(16) . . ?
C28A C23A P1 113.0(17) . . ?
C24A C23A P1 107.1(15) . . ?
C25A C24A C23A 105.8(18) . . ?
C24A C25A C26A 106.1(18) . . ?
C25A C26A C27A 113.1(18) . . ?
C28A C27A C26A 106.3(19) . . ?
C27A C28A C23A 105.8(17) . . ?
C28B C23B P1 108.8(13) . . ?
C28B C23B C24B 110.5(12) . . ?
P1 C23B C24B 113.3(12) . . ?
C25B C24B C23B 106.8(14) . . ?
C24B C25B C26B 104.8(14) . . ?
C25B C26B C27B 114.0(14) . . ?
C28B C27B C26B 108.4(15) . . ?
C27B C28B C23B 104.7(13) . . ?
C8 C29 P1 124.3(6) . . ?
C12 C30 P2 103.9(7) . . ?
C32 C31 C36 109.6(9) . . ?
C32 C31 P2 113.0(7) . . ?
C36 C31 P2 109.0(6) . . ?
C33 C32 C31 108.3(8) . . ?
C32 C33 C34 109.0(8) . . ?
C35 C34 C33 111.4(10) . . ?
C36 C35 C34 108.3(9) . . ?
C35 C36 C31 110.1(8) . . ?
C38 C37 C42 101.3(9) . . ?
C38 C37 P2 112.0(7) . . ?
C42 C37 P2 118.5(7) . . ?
C37 C38 C39 110.8(8) . . ?
C38 C39 C40 116.8(9) . . ?
C41 C40 C39 99.3(9) . . ?
C40 C41 C42 112.9(9) . . ?
C41 C42 C37 116.0(9) . . ?
C44 C43 C48 120.0 . . ?
C44 C43 B1 114.8(6) . . ?
C48 C43 B1 124.9(6) . . ?
C45 C44 C43 120.0 . . ?
C45 C44 F5 113.6(4) . . ?
C43 C44 F5 126.4(4) . . ?
F4 C45 C44 110.0(5) . . ?
F4 C45 C46 130.0(5) . . ?
C44 C45 C46 120.0 . . ?
F3 C46 C45 131.3(7) . . ?
F3 C46 C47 108.7(7) . . ?
C45 C46 C47 120.0 . . ?
C46 C47 C48 120.0 . . ?
C46 C47 F2 124.3(5) . . ?
C48 C47 F2 115.7(5) . . ?
F1 C48 C47 107.7(5) . . ?
F1 C48 C43 132.3(5) . . ?
C47 C48 C43 120.0 . . ?
C50 C49 C54 108.6(9) . . ?
C50 C49 B1 125.0(9) . . ?
C54 C49 B1 126.1(7) . . ?
C49 C50 F6 115.4(9) . . ?
C49 C50 C51 121.7(9) . . ?
F6 C50 C51 123.0(7) . . ?
F7 C51 C52 114.7(9) . . ?
F7 C51 C50 117.8(9) . . ?
C52 C51 C50 127.4(8) . . ?
C53 C52 C51 114.7(9) . . ?
C53 C52 F8 118.0(9) . . ?
C51 C52 F8 127.3(8) . . ?
C52 C53 F9 115.7(9) . . ?
C52 C53 C54 115.5(9) . . ?
F9 C53 C54 128.8(8) . . ?
F10 C54 C49 115.9(8) . . ?
F10 C54 C53 111.8(8) . . ?
C49 C54 C53 132.2(8) . . ?
C56 C55 C60 120.0 . . ?
C56 C55 B1 108.2(5) . . ?
C60 C55 B1 131.5(5) . . ?
F11 C56 C55 117.1(5) . . ?
F11 C56 C57 122.8(5) . . ?
C55 C56 C57 120.0 . . ?
F12 C57 C56 119.5(6) . . ?
F12 C57 C58 120.5(7) . . ?
C56 C57 C58 120.0 . . ?
F13 C58 C59 110.7(5) . . ?
F13 C58 C57 129.3(5) . . ?
C59 C58 C57 120.0 . . ?
F14 C59 C60 126.3(5) . . ?
F14 C59 C58 113.7(5) . . ?
C60 C59 C58 120.0 . . ?
F15 C60 C59 112.9(5) . . ?
F15 C60 C55 127.0(5) . . ?
C59 C60 C55 120.0 . . ?
C66 C61 C62 107.4(9) . . ?
C66 C61 B1 131.3(8) . . ?
C62 C61 B1 121.3(9) . . ?
F16 C62 C61 113.8(9) . . ?
F16 C62 C63 121.7(8) . . ?
C61 C62 C63 124.5(10) . . ?
C64 C63 F17 115.5(10) . . ?
C64 C63 C62 124.7(10) . . ?
F17 C63 C62 119.9(10) . . ?
C63 C64 F18 125.5(12) . . ?
C63 C64 C65 113.6(11) . . ?
F18 C64 C65 120.9(12) . . ?
F19 C65 C64 115.2(11) . . ?
F19 C65 C66 124.9(12) . . ?
C64 C65 C66 119.9(11) . . ?
F20 C66 C61 115.2(9) . . ?
F20 C66 C65 114.8(10) . . ?
C61 C66 C65 130.0(10) . . ?
C71 B2 C83B 107.9(10) . . ?
C71 B2 C77B 104(3) . . ?
C83B B2 C77B 107.0(17) . . ?
C71 B2 C89 112.4(9) . . ?
C83B B2 C89 104.3(9) . . ?
C77B B2 C89 121(3) . . ?
C71 B2 C83A 96.8(10) . . ?
C89 B2 C83A 97.6(11) . . ?
C71 B2 C77A 100.7(8) . . ?
C89 B2 C77A 115.0(8) . . ?
C83A B2 C77A 132.7(10) . . ?
B2 C71 C72 122.2(6) . . ?
B2 C71 C76 117.5(6) . . ?
C72 C71 C76 120.0 . . ?
F25 C72 C71 129.8(4) . . ?
F25 C72 C73 110.2(4) . . ?
C71 C72 C73 120.0 . . ?
F24 C73 C74 127.4(5) . . ?
F24 C73 C72 112.6(5) . . ?
C74 C73 C72 120.0 . . ?
F23 C74 C73 124.6(6) . . ?
F23 C74 C75 115.3(6) . . ?
C73 C74 C75 120.0 . . ?
F22 C75 C74 126.3(5) . . ?
F22 C75 C76 113.7(5) . . ?
C74 C75 C76 120.0 . . ?
F21 C76 C75 109.2(5) . . ?
F21 C76 C71 130.7(5) . . ?
C75 C76 C71 120.0 . . ?
C78A C77A C82A 120.0 . . ?
C78A C77A B2 122.8(5) . . ?
C82A C77A B2 117.2(5) . . ?
F26A C78A C77A 121.7(7) . . ?
F26A C78A C79A 118.3(7) . . ?
C77A C78A C79A 120.0 . . ?
C80A C79A C78A 120.0 . . ?
C80A C79A F27A 112.3(7) . . ?
C78A C79A F27A 127.7(7) . . ?
C79A C80A C81A 120.0 . . ?
C79A C80A F28A 119.3(7) . . ?
C81A C80A F28A 120.6(7) . . ?
F29A C81A C82A 124.5(7) . . ?
F29A C81A C80A 115.4(7) . . ?
C82A C81A C80A 120.0 . . ?
F30A C82A C81A 124.7(7) . . ?
F30A C82A C77A 115.2(7) . . ?
C81A C82A C77A 120.0 . . ?
C82B C77B C78B 117(2) . . ?
C82B C77B B2 120(2) . . ?
C78B C77B B2 123(2) . . ?
F26B C78B C79B 118(2) . . ?
F26B C78B C77B 120(2) . . ?
C79B C78B C77B 122(2) . . ?
C80B C79B C78B 120(2) . . ?
C80B C79B F27B 111(2) . . ?
C78B C79B F27B 127(3) . . ?
C79B C80B C81B 117(2) . . ?
C79B C80B F28B 123(3) . . ?
C81B C80B F28B 119(2) . . ?
F29B C81B C82B 123(3) . . ?
F29B C81B C80B 112(3) . . ?
C82B C81B C80B 122(2) . . ?
F30B C82B C81B 124(3) . . ?
F30B C82B C77B 115(2) . . ?
C81B C82B C77B 120(2) . . ?
C84A C83A C88A 120.0 . . ?
C84A C83A B2 104.0(9) . . ?
C88A C83A B2 136.0(9) . . ?
C83A C84A C85A 120.0 . . ?
C83A C84A F35A 117.9(12) . . ?
C85A C84A F35A 122.0(12) . . ?
F34A C85A C84A 114.5(17) . . ?
F34A C85A C86A 125.5(17) . . ?
C84A C85A C86A 120.0 . . ?
F33A C86A C85A 131.1(15) . . ?
F33A C86A C87A 108.9(15) . . ?
C85A C86A C87A 120.0 . . ?
C86A C87A C88A 120.0 . . ?
C86A C87A F32A 116.4(12) . . ?
C88A C87A F32A 123.6(12) . . ?
F31A C88A C87A 107.2(15) . . ?
F31A C88A C83A 132.6(15) . . ?
C87A C88A C83A 120.0 . . ?
C84B C83B C88B 121.1(12) . . ?
C84B C83B B2 109.1(11) . . ?
C88B C83B B2 129.3(11) . . ?
C83B C84B C85B 113.8(12) . . ?
C83B C84B F35B 122.1(12) . . ?
C85B C84B F35B 124.1(11) . . ?
F34B C85B C84B 111.5(14) . . ?
F34B C85B C86B 123.8(14) . . ?
C84B C85B C86B 124.7(12) . . ?
F33B C86B C87B 108.7(13) . . ?
F33B C86B C85B 128.5(13) . . ?
C87B C86B C85B 122.8(12) . . ?
C86B C87B C88B 112.0(11) . . ?
C86B C87B F32B 121.1(12) . . ?
C88B C87B F32B 126.7(12) . . ?
F31B C88B C87B 107.2(12) . . ?
F31B C88B C83B 127.4(12) . . ?
C87B C88B C83B 125.4(12) . . ?
C94 C89 C90 116.0(9) . . ?
C94 C89 B2 121.6(10) . . ?
C90 C89 B2 122.3(9) . . ?
F36 C90 C91 108.3(9) . . ?
F36 C90 C89 122.5(8) . . ?
C91 C90 C89 129.2(9) . . ?
C92 C91 C90 112.4(10) . . ?
C92 C91 F37 122.1(9) . . ?
C90 C91 F37 125.5(9) . . ?
C91 C92 F38 115.6(10) . . ?
C91 C92 C93 120.9(9) . . ?
F38 C92 C93 123.5(9) . . ?
F39 C93 C94 115.5(10) . . ?
F39 C93 C92 120.4(9) . . ?
C94 C93 C92 124.1(9) . . ?
C89 C94 C93 117.4(11) . . ?
C89 C94 F40 123.0(9) . . ?
C93 C94 F40 119.6(9) . . ?

_refine_diff_density_max         2.042
_refine_diff_density_min         -1.595
_refine_diff_density_rms         0.167




