# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_stejo25_0m_a_sq
_audit_block_doi                 10.5517/ccdc.csd.cc2mk8r7
_database_code_depnum_ccdc_archive 'CCDC 2429679'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/acs.inorgchem.5c02296 2025
loop_
_audit_author_name
_audit_author_address
'Johannes Stephan'
;Technical University of Munich
Germany
;
_audit_update_record             
;
2025-05-20 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V149 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;

loop_
_publ_author_phone
''
''
''
''
'+49 (0)89 289 13081'
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C124 H109 B2 F50 Ga5 N2 Ni'
_chemical_formula_moiety         ?
_chemical_formula_weight         3006.06
_chemical_melting_point          ?
_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                   14.954(4)
_cell_length_b                   15.115(4)
_cell_length_c                   31.972(8)
_cell_angle_alpha                86.988(9)
_cell_angle_beta                 77.697(8)
_cell_angle_gamma                86.723(8)
_cell_volume                     7043(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9976
_cell_measurement_theta_min      2.424
_cell_measurement_theta_max      23.2755
_exptl_crystal_description       fragment
_exptl_crystal_colour            orange
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_F_000             3020
_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.098
_exptl_absorpt_coefficient_mu    1.184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6711
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS 2016/2 (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           
;Diffractometer operator            Johannes Stephan
scanspeed                           1-10 s per frame
dx                                  67 mm
5776 frames measured in 18 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'TXS rotating anode'
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_source_current           50.0
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 16
_diffrn_measurement_device       'three-angle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            405245
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_av_R_equivalents  0.1102
_diffrn_reflns_theta_min         1.987
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             24832
_reflns_number_gt                19184
_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       
'Bruker BIS V6.2.16/2021-10-23 and APEX4 2021.10-0'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL (Sheldrick, 2015), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'Mercury (Macrae, 2008), PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0603P)²+6.3568P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         24832
_refine_ls_number_parameters     2461
_refine_ls_number_restraints     4728
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1241
_refine_ls_wR_factor_gt          0.1143
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
Ga Ga 0.2307 1.6083 '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'

_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_
_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
Ga1 Ga 0.77728(2) 0.74269(2) 0.75502(2) 0.03397(9) Uani 1 1 d . . . . .
Ga2 Ga 0.96060(3) 0.75614(3) 0.76646(2) 0.04377(10) Uani 1 1 d . . . . .
Ga3 Ga 1.04375(3) 0.76730(3) 0.66423(2) 0.04842(11) Uani 1 1 d . . . . .
Ga4 Ga 0.82649(3) 0.79383(3) 0.66340(2) 0.04824(11) Uani 1 1 d . . . . .
Ga5 Ga 0.92146(3) 0.57536(3) 0.70012(2) 0.04616(11) Uani 1 1 d . . . . .
Ni1 Ni 0.91087(2) 0.72597(3) 0.70735(2) 0.03154(10) Uani 1 1 d . . . . .
F1 F 1.0170(3) 0.8502(4) 0.40672(16) 0.1006(19) Uani 0.735(6) 1 d D U P A 1
F2 F 1.0745(3) 0.7588(3) 0.4482(2) 0.1020(19) Uani 0.735(6) 1 d D U P A 1
F3 F 0.9868(3) 0.8662(3) 0.47164(17) 0.0945(16) Uani 0.735(6) 1 d D U P A 1
F1A F 1.0386(10) 0.7969(11) 0.4750(4) 0.092(4) Uani 0.265(6) 1 d D U P A 2
F2A F 0.9898(8) 0.8769(7) 0.4320(6) 0.086(3) Uani 0.265(6) 1 d D U P A 2
F3A F 1.0674(8) 0.7683(9) 0.4104(4) 0.093(4) Uani 0.265(6) 1 d D U P A 2
F4 F 0.7800(6) 0.4757(7) 0.4883(3) 0.083(2) Uani 0.676(7) 1 d D U P A 1
F5 F 0.8594(5) 0.5222(3) 0.52966(13) 0.093(2) Uani 0.676(7) 1 d D U P A 1
F6 F 0.9250(3) 0.4738(2) 0.46980(18) 0.0744(14) Uani 0.676(7) 1 d D U P A 1
F4A F 0.9047(7) 0.4861(7) 0.5027(5) 0.090(3) Uani 0.324(7) 1 d D U P A 2
F5A F 0.7912(14) 0.4656(15) 0.4761(6) 0.063(3) Uani 0.324(7) 1 d D U P A 2
F6A F 0.7710(8) 0.5244(5) 0.5345(3) 0.082(3) Uani 0.324(7) 1 d D U P A 2
F7 F 0.6526(11) 0.4980(6) 0.3413(4) 0.065(3) Uani 0.44(3) 1 d D U P B 1
F8 F 0.7426(11) 0.5088(8) 0.2797(6) 0.083(4) Uani 0.44(3) 1 d D U P B 1
F9 F 0.6005(10) 0.5549(6) 0.2900(7) 0.085(3) Uani 0.44(3) 1 d D U P B 1
F7A F 0.6355(10) 0.5605(6) 0.2709(4) 0.086(3) Uani 0.56(3) 1 d D U P B 2
F8A F 0.6292(10) 0.5048(6) 0.3349(4) 0.090(3) Uani 0.56(3) 1 d D U P B 2
F9A F 0.7555(7) 0.5034(6) 0.2880(5) 0.070(2) Uani 0.56(3) 1 d D U P B 2
F10 F 0.7926(8) 0.9275(4) 0.2696(3) 0.081(2) Uani 0.75(2) 1 d D U P C 1
F11 F 0.7867(7) 0.8348(5) 0.22331(14) 0.0751(17) Uani 0.75(2) 1 d D U P C 1
F12 F 0.9011(3) 0.8304(7) 0.2529(3) 0.091(2) Uani 0.75(2) 1 d D U P C 1
F10A F 0.829(2) 0.8147(14) 0.2229(4) 0.082(5) Uani 0.25(2) 1 d D U P C 2
F11A F 0.8957(11) 0.8588(16) 0.2692(8) 0.081(4) Uani 0.25(2) 1 d D U P C 2
F12A F 0.7752(17) 0.9247(10) 0.2619(10) 0.062(4) Uani 0.25(2) 1 d D U P C 2
F13 F 0.5418(4) 0.5857(6) 0.5623(2) 0.1072(19) Uani 0.559(6) 1 d D U P A 1
F14 F 0.4077(9) 0.5536(8) 0.5576(5) 0.093(3) Uani 0.559(6) 1 d D U P A 1
F15 F 0.4325(8) 0.6776(7) 0.5811(3) 0.127(3) Uani 0.559(6) 1 d D U P A 1
F13A F 0.4235(14) 0.5639(12) 0.5637(8) 0.118(4) Uani 0.441(6) 1 d D U P A 2
F14A F 0.3825(6) 0.6950(8) 0.5762(3) 0.111(3) Uani 0.441(6) 1 d D U P A 2
F15A F 0.5187(6) 0.6538(8) 0.5733(3) 0.1072(19) Uani 0.441(6) 1 d D U P A 2
F16 F 0.2685(7) 0.6629(8) 0.4379(4) 0.119(3) Uani 0.542(11) 1 d D U P A 1
F17 F 0.3705(6) 0.6499(9) 0.3831(4) 0.129(3) Uani 0.542(11) 1 d D U P A 1
F18 F 0.3260(6) 0.7768(6) 0.4039(3) 0.105(3) Uani 0.542(11) 1 d D U P A 1
F16A F 0.3542(8) 0.7325(11) 0.3854(4) 0.125(4) Uani 0.458(11) 1 d D U P A 2
F17A F 0.2649(7) 0.7011(9) 0.4459(5) 0.107(3) Uani 0.458(11) 1 d D U P A 2
F18A F 0.3413(7) 0.6008(7) 0.4085(4) 0.120(3) Uani 0.458(11) 1 d D U P A 2
F19 F 0.4925(8) 1.0329(7) 0.3594(3) 0.093(3) Uani 0.533(8) 1 d D U P A 1
F20 F 0.5743(5) 1.1400(6) 0.3643(3) 0.103(2) Uani 0.533(8) 1 d D U P A 1
F21 F 0.4532(6) 1.1198(7) 0.4114(3) 0.096(3) Uani 0.533(8) 1 d D U P A 1
F19A F 0.4865(9) 1.1483(6) 0.3990(4) 0.096(3) Uani 0.467(8) 1 d D U P A 2
F20A F 0.4589(7) 1.0267(9) 0.3765(4) 0.097(3) Uani 0.467(8) 1 d D U P A 2
F21A F 0.5743(6) 1.0915(8) 0.3447(3) 0.105(3) Uani 0.467(8) 1 d D U P A 2
F22 F 0.6110(7) 1.1036(7) 0.5307(3) 0.106(4) Uani 0.533(8) 1 d D . P A 1
F23 F 0.7484(7) 1.0848(9) 0.5020(3) 0.131(4) Uani 0.533(8) 1 d D . P A 1
F24 F 0.6825(7) 0.9859(5) 0.5421(2) 0.105(3) Uani 0.533(8) 1 d D . P A 1
F22A F 0.7569(8) 1.0172(6) 0.5162(4) 0.112(4) Uani 0.467(8) 1 d D . P A 2
F23A F 0.6210(8) 1.0663(9) 0.5388(4) 0.113(4) Uani 0.467(8) 1 d D . P A 2
F24A F 0.7156(7) 1.1383(5) 0.4938(3) 0.092(3) Uani 0.467(8) 1 d D . P A 2
F25 F 0.56797(18) 1.15418(16) 0.22984(12) 0.0958(10) Uani 1 1 d . . . . .
F26 F 0.6957(2) 1.13731(17) 0.18864(9) 0.0862(8) Uani 1 1 d . . . . .
F27 F 0.6811(2) 1.10341(16) 0.25447(9) 0.0812(8) Uani 1 1 d . . . . .
F28 F 0.5211(2) 0.73307(16) 0.27577(8) 0.0857(9) Uani 1 1 d . . . . .
F29 F 0.40759(18) 0.8213(2) 0.27938(10) 0.1039(11) Uani 1 1 d . . . . .
F30 F 0.5055(2) 0.8413(2) 0.31567(8) 0.1007(11) Uani 1 1 d . . . . .
F31 F 0.3031(6) 0.7856(5) 0.0865(4) 0.082(3) Uani 0.366(7) 1 d D U P D 1
F32 F 0.2280(7) 0.9050(8) 0.0978(5) 0.105(4) Uani 0.366(7) 1 d D U P D 1
F33 F 0.2772(9) 0.8310(10) 0.1477(3) 0.106(3) Uani 0.366(7) 1 d D U P D 1
F31A F 0.2273(4) 0.9155(4) 0.1219(2) 0.0810(18) Uani 0.634(7) 1 d D U P D 2
F32A F 0.2944(4) 0.7924(4) 0.1289(3) 0.099(2) Uani 0.634(7) 1 d D U P D 2
F33A F 0.2717(4) 0.8385(6) 0.0681(2) 0.119(2) Uani 0.634(7) 1 d D U P D 2
F34 F 0.5212(7) 1.1749(8) 0.0632(4) 0.071(3) Uani 0.366(7) 1 d D U P D 1
F35 F 0.3972(6) 1.1624(6) 0.0454(5) 0.105(3) Uani 0.366(7) 1 d D U P D 1
F36 F 0.5222(11) 1.1243(9) 0.0057(3) 0.095(3) Uani 0.366(7) 1 d D U P D 1
F34A F 0.4223(4) 1.1357(4) 0.0170(2) 0.0850(18) Uani 0.634(7) 1 d D U P D 2
F35A F 0.5618(4) 1.1293(5) 0.0132(2) 0.088(2) Uani 0.634(7) 1 d D U P D 2
F36A F 0.4740(7) 1.1821(5) 0.0679(2) 0.104(3) Uani 0.634(7) 1 d D U P D 2
F37 F 0.7945(4) 0.5947(3) 0.18216(17) 0.0851(16) Uani 0.676(6) 1 d D U P E 1
F38 F 0.8275(3) 0.5070(4) 0.13386(14) 0.0999(19) Uani 0.676(6) 1 d D U P E 1
F39 F 0.7066(4) 0.4899(4) 0.1803(2) 0.111(2) Uani 0.676(6) 1 d D U P E 1
F37A F 0.7538(10) 0.4666(4) 0.1509(4) 0.099(3) Uani 0.324(6) 1 d D U P E 2
F38A F 0.7080(7) 0.5577(7) 0.19883(17) 0.088(3) Uani 0.324(6) 1 d D U P E 2
F39A F 0.8338(5) 0.5772(8) 0.1578(4) 0.109(4) Uani 0.324(6) 1 d D U P E 2
F40 F 0.5373(4) 0.6285(4) 0.01973(19) 0.104(2) Uani 0.729(7) 1 d D U P F 1
F41 F 0.5740(5) 0.5023(3) 0.04178(16) 0.1044(19) Uani 0.729(7) 1 d D U P F 1
F42 F 0.6732(3) 0.5760(6) 0.00047(14) 0.120(2) Uani 0.729(7) 1 d D U P F 1
F40A F 0.6407(12) 0.5073(7) 0.0219(5) 0.105(4) Uani 0.271(7) 1 d D U P F 2
F41A F 0.6290(12) 0.6365(8) -0.0024(2) 0.095(4) Uani 0.271(7) 1 d D U P F 2
F42A F 0.5155(5) 0.5807(12) 0.0366(4) 0.105(4) Uani 0.271(7) 1 d D U P F 2
F43 F 0.9456(6) 0.9129(11) -0.0452(4) 0.110(3) Uani 0.522(16) 1 d D U P D 1
F44 F 0.8180(6) 0.9710(8) -0.0423(3) 0.096(3) Uani 0.522(16) 1 d D U P D 1
F45 F 0.8229(10) 0.8318(9) -0.0416(3) 0.120(3) Uani 0.522(16) 1 d D U P D 1
F43A F 0.7961(6) 0.8754(11) -0.0435(3) 0.100(3) Uani 0.478(16) 1 d D U P D 2
F44A F 0.9375(8) 0.8658(11) -0.0465(5) 0.112(4) Uani 0.478(16) 1 d D U P D 2
F45A F 0.8551(12) 0.9924(8) -0.0375(4) 0.131(4) Uani 0.478(16) 1 d D U P D 2
F46 F 0.9598(8) 0.8588(11) 0.1464(4) 0.101(4) Uani 0.522(16) 1 d D U P D 1
F47 F 0.9820(8) 0.9843(8) 0.1165(4) 0.088(3) Uani 0.522(16) 1 d D U P D 1
F48 F 1.0565(13) 0.8785(16) 0.0870(7) 0.099(4) Uani 0.522(16) 1 d D U P D 1
F46A F 1.0528(13) 0.8579(16) 0.0824(7) 0.087(4) Uani 0.478(16) 1 d D U P D 2
F47A F 0.9651(9) 0.8130(9) 0.1384(4) 0.086(3) Uani 0.478(16) 1 d D U P D 2
F48A F 0.9817(11) 0.9511(10) 0.1295(5) 0.112(4) Uani 0.478(16) 1 d D U P D 2
N1 N 0.72175(17) 0.85074(18) 0.77783(8) 0.0375(6) Uani 1 1 d . . . . .
H1 H 0.752351 0.898714 0.769203 0.045 Uiso 1 1 calc R U . . .
N2 N 0.68130(17) 0.67423(18) 0.78632(8) 0.0379(6) Uani 1 1 d . . . . .
H2 H 0.686924 0.616747 0.782597 0.045 Uiso 1 1 calc R U . . .
C1 C 0.6105(2) 0.9546(2) 0.81763(12) 0.0475(9) Uani 1 1 d . . . . .
H1A H 0.559482 0.952643 0.842609 0.071 Uiso 1 1 calc R U . . .
H1B H 0.590028 0.986737 0.793659 0.071 Uiso 1 1 calc R U . . .
H1C H 0.661108 0.985014 0.824726 0.071 Uiso 1 1 calc R U . . .
C2 C 0.6420(2) 0.8626(2) 0.80533(10) 0.0379(7) Uani 1 1 d . . . . .
C3 C 0.5881(2) 0.7919(2) 0.82240(11) 0.0409(8) Uani 1 1 d . . . . .
H3 H 0.533140 0.806286 0.842403 0.049 Uiso 1 1 calc R U . . .
C4 C 0.6054(2) 0.7037(2) 0.81365(11) 0.0383(7) Uani 1 1 d . . . . .
C5 C 0.5383(2) 0.6335(2) 0.83524(11) 0.0443(8) Uani 1 1 d . . . . .
C6 C 0.5815(2) 0.5742(3) 0.86600(12) 0.0500(9) Uani 1 1 d . . . . .
C7 C 0.5853(3) 0.4906(3) 0.85401(14) 0.0595(11) Uani 1 1 d . . . . .
C8 C 0.5488(3) 0.4870(3) 0.81498(14) 0.0591(11) Uani 1 1 d . . . . .
C9 C 0.5231(3) 0.5683(3) 0.80305(13) 0.0545(10) Uani 1 1 d . . . . .
C10 C 0.4447(3) 0.6725(3) 0.85868(14) 0.0611(11) Uani 1 1 d . . . . .
H10A H 0.404504 0.624124 0.870299 0.092 Uiso 1 1 calc R U . . .
H10B H 0.416809 0.710025 0.838519 0.092 Uiso 1 1 calc R U . . .
H10C H 0.453229 0.708141 0.882149 0.092 Uiso 1 1 calc R U . . .
C11 C 0.6045(3) 0.6100(3) 0.90499(13) 0.0680(12) Uani 1 1 d . . . . .
H11A H 0.646793 0.567815 0.916196 0.102 Uiso 1 1 calc R U . . .
H11B H 0.548360 0.618807 0.926904 0.102 Uiso 1 1 calc R U . . .
H11C H 0.633572 0.666807 0.897407 0.102 Uiso 1 1 calc R U . . .
C12 C 0.6182(3) 0.4094(3) 0.87645(18) 0.0870(16) Uani 1 1 d . . . . .
H12A H 0.670057 0.380266 0.857180 0.130 Uiso 1 1 calc R U . . .
H12B H 0.568396 0.368406 0.884678 0.130 Uiso 1 1 calc R U . . .
H12C H 0.637722 0.426513 0.902158 0.130 Uiso 1 1 calc R U . . .
C13 C 0.5381(3) 0.4016(3) 0.79474(19) 0.0889(17) Uani 1 1 d . . . . .
H13A H 0.524323 0.414707 0.766378 0.133 Uiso 1 1 calc R U . . .
H13B H 0.487921 0.369563 0.812853 0.133 Uiso 1 1 calc R U . . .
H13C H 0.595159 0.364969 0.791825 0.133 Uiso 1 1 calc R U . . .
C14 C 0.4789(3) 0.5986(3) 0.76641(15) 0.0735(13) Uani 1 1 d . . . . .
H14A H 0.478907 0.548905 0.747933 0.110 Uiso 1 1 calc R U . . .
H14B H 0.513293 0.646683 0.749776 0.110 Uiso 1 1 calc R U . . .
H14C H 0.415656 0.620088 0.777611 0.110 Uiso 1 1 calc R U . . .
C15 C 0.9344(2) 0.8303(3) 0.82924(11) 0.0476(9) Uani 1 1 d . . . . .
C16 C 1.0283(2) 0.8284(3) 0.80797(11) 0.0483(9) Uani 1 1 d . . . . .
C17 C 1.0610(2) 0.7371(3) 0.80722(11) 0.0459(8) Uani 1 1 d . . . . .
C18 C 0.9866(3) 0.6849(3) 0.82736(12) 0.0500(9) Uani 1 1 d . . . . .
C19 C 0.9088(2) 0.7431(3) 0.84090(11) 0.0506(9) Uani 1 1 d . . . . .
C20 C 0.8756(3) 0.9114(3) 0.84106(14) 0.0650(12) Uani 1 1 d . . . . .
H20A H 0.882176 0.929578 0.869188 0.098 Uiso 1 1 calc R U . . .
H20B H 0.811464 0.899092 0.842204 0.098 Uiso 1 1 calc R U . . .
H20C H 0.894285 0.959233 0.819585 0.098 Uiso 1 1 calc R U . . .
C21 C 1.0850(3) 0.9072(3) 0.79344(15) 0.0672(12) Uani 1 1 d . . . . .
H21A H 1.115008 0.922724 0.816307 0.101 Uiso 1 1 calc R U . . .
H21B H 1.045451 0.957547 0.786680 0.101 Uiso 1 1 calc R U . . .
H21C H 1.131605 0.893028 0.767837 0.101 Uiso 1 1 calc R U . . .
C22 C 1.1593(3) 0.7044(3) 0.79245(14) 0.0645(11) Uani 1 1 d . . . . .
H22A H 1.188081 0.694997 0.817231 0.097 Uiso 1 1 calc R U . . .
H22B H 1.192401 0.748619 0.772388 0.097 Uiso 1 1 calc R U . . .
H22C H 1.161237 0.648388 0.778107 0.097 Uiso 1 1 calc R U . . .
C23 C 0.9919(4) 0.5867(3) 0.83520(17) 0.0806(14) Uani 1 1 d . . . . .
H23A H 1.010351 0.572804 0.862523 0.121 Uiso 1 1 calc R U . . .
H23B H 1.037127 0.559860 0.811954 0.121 Uiso 1 1 calc R U . . .
H23C H 0.931781 0.563065 0.836250 0.121 Uiso 1 1 calc R U . . .
C24 C 0.8173(3) 0.7153(4) 0.86537(13) 0.0744(14) Uani 1 1 d . . . . .
H24A H 0.817029 0.711880 0.896084 0.112 Uiso 1 1 calc R U . . .
H24B H 0.805168 0.657057 0.856285 0.112 Uiso 1 1 calc R U . . .
H24C H 0.769665 0.758854 0.859758 0.112 Uiso 1 1 calc R U . . .
C25 C 1.1210(3) 0.7643(3) 0.59533(12) 0.0569(10) Uani 1 1 d . . . . .
C26 C 1.1676(2) 0.7070(3) 0.62073(12) 0.0512(9) Uani 1 1 d . . . . .
C27 C 1.1985(2) 0.7592(3) 0.65026(12) 0.0470(8) Uani 1 1 d . . . . .
C28 C 1.1681(2) 0.8491(3) 0.64371(13) 0.0532(9) Uani 1 1 d . . . . .
C29 C 1.1204(3) 0.8519(3) 0.60943(13) 0.0595(11) Uani 1 1 d . . . . .
C30 C 1.0841(4) 0.7358(4) 0.55804(16) 0.0945(18) Uani 1 1 d . . . . .
H30A H 1.135012 0.714618 0.535582 0.142 Uiso 1 1 calc R U . . .
H30B H 1.051326 0.786283 0.546635 0.142 Uiso 1 1 calc R U . . .
H30C H 1.042040 0.687910 0.567668 0.142 Uiso 1 1 calc R U . . .
C31 C 1.1850(3) 0.6091(3) 0.61680(16) 0.0727(13) Uani 1 1 d . . . . .
H31A H 1.244257 0.597218 0.597460 0.109 Uiso 1 1 calc R U . . .
H31B H 1.136314 0.584800 0.605253 0.109 Uiso 1 1 calc R U . . .
H31C H 1.185738 0.581227 0.645093 0.109 Uiso 1 1 calc R U . . .
C32 C 1.2592(3) 0.7257(3) 0.67958(14) 0.0626(11) Uani 1 1 d . . . . .
H32A H 1.322316 0.718136 0.663235 0.094 Uiso 1 1 calc R U . . .
H32B H 1.238488 0.668458 0.692906 0.094 Uiso 1 1 calc R U . . .
H32C H 1.256760 0.768305 0.701897 0.094 Uiso 1 1 calc R U . . .
C33 C 1.1897(3) 0.9277(3) 0.66538(17) 0.0755(14) Uani 1 1 d . . . . .
H33A H 1.240643 0.957898 0.646758 0.113 Uiso 1 1 calc R U . . .
H33B H 1.206985 0.908335 0.692422 0.113 Uiso 1 1 calc R U . . .
H33C H 1.135696 0.968661 0.671186 0.113 Uiso 1 1 calc R U . . .
C34 C 1.0849(4) 0.9356(4) 0.59008(18) 0.0939(17) Uani 1 1 d . . . . .
H34A H 1.136543 0.968388 0.573706 0.141 Uiso 1 1 calc R U . . .
H34B H 1.049857 0.972195 0.612906 0.141 Uiso 1 1 calc R U . . .
H34C H 1.045177 0.920819 0.570972 0.141 Uiso 1 1 calc R U . . .
C35 C 0.7772(4) 0.9117(4) 0.6260(2) 0.0488(14) Uani 0.737(7) 1 d D U P G 1
C36 C 0.7050(5) 0.8946(5) 0.6619(2) 0.0481(16) Uani 0.737(7) 1 d D U P G 1
C37 C 0.6747(5) 0.8096(5) 0.6585(3) 0.0518(17) Uani 0.737(7) 1 d D U P G 1
C38 C 0.7277(5) 0.7721(4) 0.6211(3) 0.0538(15) Uani 0.737(7) 1 d D U P G 1
C39 C 0.7902(4) 0.8349(6) 0.60036(17) 0.0508(14) Uani 0.737(7) 1 d D U P G 1
C40 C 0.8219(5) 0.9993(5) 0.6138(3) 0.076(2) Uani 0.737(7) 1 d D U P G 1
H40A H 0.779339 1.041299 0.602663 0.115 Uiso 0.737(7) 1 calc R U P G 1
H40B H 0.877713 0.990266 0.591644 0.115 Uiso 0.737(7) 1 calc R U P G 1
H40C H 0.837677 1.023157 0.639048 0.115 Uiso 0.737(7) 1 calc R U P G 1
C41 C 0.6633(5) 0.9623(5) 0.6936(2) 0.072(2) Uani 0.737(7) 1 d D U P G 1
H41A H 0.629512 1.008450 0.679769 0.107 Uiso 0.737(7) 1 calc R U P G 1
H41B H 0.711775 0.989155 0.704323 0.107 Uiso 0.737(7) 1 calc R U P G 1
H41C H 0.621192 0.933850 0.717636 0.107 Uiso 0.737(7) 1 calc R U P G 1
C42 C 0.5983(4) 0.7654(6) 0.6893(3) 0.079(2) Uani 0.737(7) 1 d D U P G 1
H42A H 0.539966 0.781587 0.680908 0.119 Uiso 0.737(7) 1 calc R U P G 1
H42B H 0.595756 0.784809 0.718274 0.119 Uiso 0.737(7) 1 calc R U P G 1
H42C H 0.609375 0.700863 0.688681 0.119 Uiso 0.737(7) 1 calc R U P G 1
C43 C 0.7147(6) 0.6845(5) 0.6036(3) 0.095(3) Uani 0.737(7) 1 d D U P G 1
H43A H 0.671020 0.692779 0.584647 0.142 Uiso 0.737(7) 1 calc R U P G 1
H43B H 0.690935 0.642692 0.627308 0.142 Uiso 0.737(7) 1 calc R U P G 1
H43C H 0.773588 0.660894 0.587403 0.142 Uiso 0.737(7) 1 calc R U P G 1
C44 C 0.8517(5) 0.8292(6) 0.55650(18) 0.085(2) Uani 0.737(7) 1 d D U P G 1
H44A H 0.817098 0.849149 0.534680 0.127 Uiso 0.737(7) 1 calc R U P G 1
H44B H 0.874431 0.767605 0.551778 0.127 Uiso 0.737(7) 1 calc R U P G 1
H44C H 0.903688 0.866982 0.554546 0.127 Uiso 0.737(7) 1 calc R U P G 1
C35A C 0.7891(12) 0.8822(13) 0.6145(6) 0.052(3) Uani 0.263(7) 1 d D U P G 2
C36A C 0.7261(16) 0.9041(12) 0.6533(7) 0.049(4) Uani 0.263(7) 1 d D U P G 2
C37A C 0.6722(14) 0.8307(13) 0.6672(6) 0.045(4) Uani 0.263(7) 1 d D U P G 2
C38A C 0.6979(12) 0.7649(10) 0.6370(6) 0.046(3) Uani 0.263(7) 1 d D U P G 2
C39A C 0.7729(12) 0.7933(13) 0.6053(5) 0.050(3) Uani 0.263(7) 1 d D U P G 2
C40A C 0.8567(12) 0.9463(15) 0.5893(6) 0.080(5) Uani 0.263(7) 1 d D U P G 2
H40D H 0.823705 0.992998 0.575355 0.120 Uiso 0.263(7) 1 calc R U P G 2
H40E H 0.900909 0.914328 0.567418 0.120 Uiso 0.263(7) 1 calc R U P G 2
H40F H 0.889184 0.972946 0.608661 0.120 Uiso 0.263(7) 1 calc R U P G 2
C41A C 0.7177(15) 0.9895(11) 0.6756(7) 0.075(5) Uani 0.263(7) 1 d D U P G 2
H41D H 0.691967 1.036401 0.658669 0.113 Uiso 0.263(7) 1 calc R U P G 2
H41E H 0.778333 1.005462 0.678915 0.113 Uiso 0.263(7) 1 calc R U P G 2
H41F H 0.677157 0.982796 0.703938 0.113 Uiso 0.263(7) 1 calc R U P G 2
C42A C 0.5899(9) 0.8262(13) 0.7044(5) 0.057(4) Uani 0.263(7) 1 d D U P G 2
H42D H 0.534828 0.816983 0.693494 0.086 Uiso 0.263(7) 1 calc R U P G 2
H42E H 0.581971 0.881912 0.719424 0.086 Uiso 0.263(7) 1 calc R U P G 2
H42F H 0.599914 0.776845 0.724265 0.086 Uiso 0.263(7) 1 calc R U P G 2
C43A C 0.6521(13) 0.6803(10) 0.6343(7) 0.073(5) Uani 0.263(7) 1 d D U P G 2
H43D H 0.605320 0.691186 0.617092 0.110 Uiso 0.263(7) 1 calc R U P G 2
H43E H 0.623160 0.658665 0.663186 0.110 Uiso 0.263(7) 1 calc R U P G 2
H43F H 0.697851 0.635654 0.620854 0.110 Uiso 0.263(7) 1 calc R U P G 2
C44A C 0.8181(12) 0.7557(16) 0.5626(5) 0.077(5) Uani 0.263(7) 1 d D U P G 2
H44D H 0.788529 0.782813 0.540213 0.115 Uiso 0.263(7) 1 calc R U P G 2
H44E H 0.811788 0.691344 0.564061 0.115 Uiso 0.263(7) 1 calc R U P G 2
H44F H 0.883219 0.768508 0.555930 0.115 Uiso 0.263(7) 1 calc R U P G 2
C45 C 0.8565(2) 0.4527(2) 0.73750(12) 0.0467(8) Uani 1 1 d . . . . .
C46 C 0.9519(2) 0.4333(2) 0.72374(12) 0.0470(8) Uani 1 1 d . . . . .
C47 C 0.9731(2) 0.4365(2) 0.67833(12) 0.0466(8) Uani 1 1 d . . . . .
C48 C 0.8903(3) 0.4583(2) 0.66390(12) 0.0483(9) Uani 1 1 d . . . . .
C49 C 0.8181(2) 0.4679(2) 0.70073(12) 0.0467(8) Uani 1 1 d . . . . .
C50 C 0.8045(3) 0.4497(3) 0.78326(13) 0.0634(11) Uani 1 1 d . . . . .
H50A H 0.810750 0.389774 0.795904 0.095 Uiso 1 1 calc R U . . .
H50B H 0.739567 0.465268 0.784202 0.095 Uiso 1 1 calc R U . . .
H50C H 0.829172 0.492077 0.799502 0.095 Uiso 1 1 calc R U . . .
C51 C 1.0174(3) 0.4045(3) 0.75187(14) 0.0695(12) Uani 1 1 d . . . . .
H51A H 1.029534 0.340190 0.750667 0.104 Uiso 1 1 calc R U . . .
H51B H 0.990576 0.419936 0.781452 0.104 Uiso 1 1 calc R U . . .
H51C H 1.074912 0.434557 0.741903 0.104 Uiso 1 1 calc R U . . .
C52 C 1.0640(3) 0.4095(3) 0.65098(14) 0.0640(11) Uani 1 1 d . . . . .
H52A H 1.070504 0.344701 0.650447 0.096 Uiso 1 1 calc R U . . .
H52B H 1.113211 0.431892 0.662853 0.096 Uiso 1 1 calc R U . . .
H52C H 1.067776 0.434432 0.621763 0.096 Uiso 1 1 calc R U . . .
C53 C 0.8801(3) 0.4641(3) 0.61827(13) 0.0705(12) Uani 1 1 d . . . . .
H53A H 0.870115 0.405009 0.609384 0.106 Uiso 1 1 calc R U . . .
H53B H 0.935895 0.486820 0.599955 0.106 Uiso 1 1 calc R U . . .
H53C H 0.827611 0.504234 0.615576 0.106 Uiso 1 1 calc R U . . .
C54 C 0.7180(3) 0.4867(3) 0.70029(15) 0.0643(11) Uani 1 1 d . . . . .
H54A H 0.685700 0.431293 0.705828 0.096 Uiso 1 1 calc R U . . .
H54B H 0.712095 0.512697 0.672205 0.096 Uiso 1 1 calc R U . . .
H54C H 0.691134 0.528404 0.722538 0.096 Uiso 1 1 calc R U . . .
C101 C 0.7614(2) 0.7333(2) 0.43979(9) 0.0331(6) Uani 0.735(6) 1 d D U P A 1
C102 C 0.8409(6) 0.7816(7) 0.4338(6) 0.0335(15) Uani 0.735(6) 1 d D U P A 1
H102 H 0.840856 0.838914 0.420068 0.040 Uiso 0.735(6) 1 calc R U P A 1
C103 C 0.9195(5) 0.7494(6) 0.4470(4) 0.0363(13) Uani 0.735(6) 1 d D U P A 1
C104 C 0.9246(5) 0.6650(6) 0.4653(3) 0.0372(14) Uani 0.735(6) 1 d D U P A 1
H104 H 0.978040 0.642764 0.474667 0.045 Uiso 0.735(6) 1 calc R U P A 1
C105 C 0.8491(4) 0.6143(5) 0.4696(3) 0.0362(14) Uani 0.735(6) 1 d D U P A 1
C106 C 0.7699(5) 0.6469(5) 0.4565(4) 0.0355(15) Uani 0.735(6) 1 d D U P A 1
H106 H 0.720187 0.609093 0.459153 0.043 Uiso 0.735(6) 1 calc R U P A 1
C107 C 1.0005(4) 0.8055(4) 0.4434(2) 0.0532(10) Uani 0.735(6) 1 d D . P A 1
C108 C 0.8518(4) 0.5229(4) 0.48948(19) 0.0526(13) Uani 0.735(6) 1 d D . P A 1
C201 C 0.7614(2) 0.7333(2) 0.43979(9) 0.0331(6) Uani 0.265(6) 1 d D U P A 2
C202 C 0.8402(17) 0.779(2) 0.4383(17) 0.034(2) Uani 0.265(6) 1 d D U P A 2
H202 H 0.842092 0.839146 0.427809 0.041 Uiso 0.265(6) 1 calc R U P A 2
C203 C 0.9166(15) 0.7394(17) 0.4517(13) 0.035(2) Uani 0.265(6) 1 d D U P A 2
C204 C 0.9115(15) 0.6560(15) 0.4711(10) 0.035(2) Uani 0.265(6) 1 d D U P A 2
H204 H 0.962296 0.628970 0.481162 0.042 Uiso 0.265(6) 1 calc R U P A 2
C205 C 0.8314(13) 0.6122(13) 0.4758(9) 0.035(2) Uani 0.265(6) 1 d D U P A 2
C206 C 0.7563(15) 0.6502(13) 0.4610(11) 0.034(2) Uani 0.265(6) 1 d D U P A 2
H206 H 0.701285 0.619322 0.465336 0.041 Uiso 0.265(6) 1 calc R U P A 2
C207 C 1.0003(10) 0.7917(10) 0.4422(5) 0.0532(10) Uani 0.265(6) 1 d D . P A 2
C208 C 0.8255(9) 0.5220(10) 0.4978(5) 0.0526(13) Uani 0.265(6) 1 d D . P A 2
C109 C 0.6971(2) 0.7496(2) 0.37073(10) 0.0350(7) Uani 1 1 d . . . . .
C110 C 0.6794(2) 0.6663(2) 0.35864(11) 0.0411(8) Uani 1 1 d . . . . .
H110 H 0.651373 0.625071 0.380226 0.049 Uiso 1 1 calc R U . . .
C111 C 0.7008(2) 0.6410(2) 0.31670(11) 0.0450(8) Uani 1 1 d D . . . .
C112 C 0.7430(2) 0.6986(2) 0.28446(11) 0.0458(8) Uani 1 1 d . . . . .
H112 H 0.757023 0.681899 0.255466 0.055 Uiso 1 1 calc R U . . .
C113 C 0.7642(2) 0.7809(2) 0.29525(10) 0.0415(7) Uani 1 1 d D U . . .
C114 C 0.7414(2) 0.8058(2) 0.33775(10) 0.0369(7) Uani 1 1 d . . . . .
H114 H 0.756620 0.862781 0.344442 0.044 Uiso 1 1 calc R U . . .
C115 C 0.6773(3) 0.5521(3) 0.30508(14) 0.0637(10) Uani 1 1 d D . . . .
C116 C 0.8121(3) 0.8434(3) 0.26121(12) 0.0533(7) Uani 1 1 d D U . . .
C117 C 0.5758(2) 0.7310(2) 0.44530(10) 0.0421(8) Uani 0.559(6) 1 d D U P A 1
C118 C 0.5605(10) 0.6944(4) 0.4873(3) 0.057(3) Uani 0.559(6) 1 d D U P A 1
H118 H 0.608137 0.694219 0.502775 0.069 Uiso 0.559(6) 1 calc R U P A 1
C119 C 0.4778(9) 0.6584(6) 0.5069(3) 0.061(2) Uani 0.559(6) 1 d D U P A 1
C120 C 0.4067(11) 0.6572(7) 0.4854(4) 0.069(3) Uani 0.559(6) 1 d D U P A 1
H120 H 0.350301 0.632309 0.498802 0.083 Uiso 0.559(6) 1 calc R U P A 1
C121 C 0.4199(8) 0.6930(7) 0.4441(5) 0.060(3) Uani 0.559(6) 1 d D U P A 1
C122 C 0.5027(7) 0.7287(6) 0.4249(5) 0.048(3) Uani 0.559(6) 1 d D U P A 1
H122 H 0.509830 0.752758 0.396421 0.057 Uiso 0.559(6) 1 calc R U P A 1
C123 C 0.4653(7) 0.6195(7) 0.5520(3) 0.086(2) Uani 0.559(6) 1 d D U P A 1
C124 C 0.3471(7) 0.6953(7) 0.4181(4) 0.0870(16) Uani 0.559(6) 1 d D U P A 1
C217 C 0.5758(2) 0.7310(2) 0.44530(10) 0.0421(8) Uani 0.441(6) 1 d D U P A 2
C218 C 0.5552(12) 0.7056(5) 0.4888(3) 0.043(3) Uani 0.441(6) 1 d D U P A 2
H218 H 0.600178 0.709892 0.505470 0.052 Uiso 0.441(6) 1 calc R U P A 2
C219 C 0.4702(12) 0.6740(7) 0.5080(4) 0.063(3) Uani 0.441(6) 1 d D U P A 2
C220 C 0.4024(14) 0.6661(9) 0.4855(5) 0.072(5) Uani 0.441(6) 1 d D U P A 2
H220 H 0.344571 0.644256 0.499088 0.086 Uiso 0.441(6) 1 calc R U P A 2
C221 C 0.4216(10) 0.6911(8) 0.4427(6) 0.061(4) Uani 0.441(6) 1 d D U P A 2
C222 C 0.5056(9) 0.7225(7) 0.4230(6) 0.051(4) Uani 0.441(6) 1 d D U P A 2
H222 H 0.516424 0.738891 0.393353 0.061 Uiso 0.441(6) 1 calc R U P A 2
C223 C 0.4497(9) 0.6468(10) 0.5542(4) 0.086(2) Uani 0.441(6) 1 d D U P A 2
C224 C 0.3453(9) 0.6813(9) 0.4199(4) 0.0870(16) Uani 0.441(6) 1 d D U P A 2
C125 C 0.65385(18) 0.8808(2) 0.42883(10) 0.0402(6) Uani 0.533(8) 1 d D U P A 1
C126 C 0.6037(4) 0.9347(8) 0.4047(3) 0.042(2) Uani 0.533(8) 1 d D U P A 1
H126 H 0.587987 0.911529 0.380305 0.050 Uiso 0.533(8) 1 calc R U P A 1
C127 C 0.5757(5) 1.0216(8) 0.4152(3) 0.045(2) Uani 0.533(8) 1 d D U P A 1
C128 C 0.5967(5) 1.0565(7) 0.4506(3) 0.0402(6) Uani 0.533(8) 1 d D . P A 1
H128 H 0.576586 1.115354 0.458312 0.048 Uiso 0.533(8) 1 calc R U P A 1
C129 C 0.6470(6) 1.0049(7) 0.4747(3) 0.045(2) Uani 0.533(8) 1 d D . P A 1
C130 C 0.6744(6) 0.9181(8) 0.4643(3) 0.039(2) Uani 0.533(8) 1 d D U P A 1
H130 H 0.708077 0.883333 0.481804 0.047 Uiso 0.533(8) 1 calc R U P A 1
C131 C 0.5226(7) 1.0771(7) 0.3881(3) 0.0664(12) Uani 0.533(8) 1 d D U P A 1
C132 C 0.6717(7) 1.0429(7) 0.5127(3) 0.070(3) Uani 0.533(8) 1 d D . P A 1
C225 C 0.65385(18) 0.8808(2) 0.42883(10) 0.0402(6) Uani 0.467(8) 1 d D U P A 2
C226 C 0.6041(5) 0.9334(9) 0.4039(4) 0.041(3) Uani 0.467(8) 1 d D U P A 2
H226 H 0.584365 0.906867 0.381328 0.049 Uiso 0.467(8) 1 calc R U P A 2
C227 C 0.5822(6) 1.0227(9) 0.4104(3) 0.046(2) Uani 0.467(8) 1 d D U P A 2
C228 C 0.6105(6) 1.0656(8) 0.4423(3) 0.0402(6) Uani 0.467(8) 1 d D . P A 2
H228 H 0.597345 1.127211 0.446122 0.048 Uiso 0.467(8) 1 calc R U P A 2
C229 C 0.6581(7) 1.0156(9) 0.4680(3) 0.045(3) Uani 0.467(8) 1 d D . P A 2
C230 C 0.6793(7) 0.9259(9) 0.4612(3) 0.043(2) Uani 0.467(8) 1 d D U P A 2
H230 H 0.712974 0.893672 0.479486 0.051 Uiso 0.467(8) 1 calc R U P A 2
C231 C 0.5281(8) 1.0751(8) 0.3826(4) 0.0664(12) Uani 0.467(8) 1 d D U P A 2
C232 C 0.6884(7) 1.0585(7) 0.5037(3) 0.062(3) Uani 0.467(8) 1 d D . P A 2
C133 C 0.6133(2) 0.8904(2) 0.16556(10) 0.0346(7) Uani 1 1 d D . . . .
C134 C 0.6368(2) 0.9754(2) 0.17379(11) 0.0383(7) Uani 1 1 d D . . . .
H134 H 0.667578 1.011827 0.150668 0.046 Uiso 1 1 calc R U . . .
C135 C 0.6165(2) 1.0076(2) 0.21453(11) 0.0408(8) Uani 1 1 d D . . . .
C136 C 0.5723(2) 0.9564(2) 0.24914(11) 0.0408(8) Uani 1 1 d D . . . .
H136 H 0.559763 0.977993 0.277272 0.049 Uiso 1 1 calc R U . . .
C137 C 0.5471(2) 0.8734(2) 0.24175(10) 0.0393(7) Uani 1 1 d D . . . .
C138 C 0.5668(2) 0.8415(2) 0.20052(10) 0.0379(7) Uani 1 1 d D . . . .
H138 H 0.547667 0.784421 0.196246 0.045 Uiso 1 1 calc R U . . .
C139 C 0.6400(3) 1.0995(2) 0.22176(13) 0.0511(9) Uani 1 1 d D . . . .
C140 C 0.4966(3) 0.8174(2) 0.27800(12) 0.0488(9) Uani 1 1 d D . . . .
C141 C 0.5467(2) 0.9058(2) 0.09722(9) 0.0387(6) Uani 0.366(7) 1 d D U P D 1
C142 C 0.4634(8) 0.8630(10) 0.1074(3) 0.038(2) Uani 0.366(7) 1 d D U P D 1
H142 H 0.462014 0.805679 0.121160 0.046 Uiso 0.366(7) 1 calc R U P D 1
C143 C 0.3835(10) 0.9012(9) 0.0980(3) 0.0448(18) Uani 0.366(7) 1 d D U P D 1
C144 C 0.3829(9) 0.9838(8) 0.0781(3) 0.0387(6) Uani 0.366(7) 1 d D U P D 1
H144 H 0.327963 1.010243 0.071638 0.046 Uiso 0.366(7) 1 calc R U P D 1
C145 C 0.4640(10) 1.0280(9) 0.0674(3) 0.0417(18) Uani 0.366(7) 1 d D U P D 1
C146 C 0.5452(12) 0.9894(7) 0.0769(3) 0.039(2) Uani 0.366(7) 1 d D U P D 1
H146 H 0.600031 1.020737 0.069397 0.047 Uiso 0.366(7) 1 calc R U P D 1
C147 C 0.2942(9) 0.8573(9) 0.1084(4) 0.059(2) Uani 0.366(7) 1 d D U P D 1
C148 C 0.4736(9) 1.1187(9) 0.0461(4) 0.0524(10) Uani 0.366(7) 1 d D U P D 1
C241 C 0.5467(2) 0.9058(2) 0.09722(9) 0.0387(6) Uani 0.634(7) 1 d D U P D 2
C242 C 0.4608(5) 0.8684(6) 0.10483(18) 0.0394(15) Uani 0.634(7) 1 d D U P D 2
H242 H 0.453592 0.812031 0.119456 0.047 Uiso 0.634(7) 1 calc R U P D 2
C243 C 0.3858(6) 0.9107(5) 0.09173(18) 0.0425(13) Uani 0.634(7) 1 d D U P D 2
C244 C 0.3937(5) 0.9922(5) 0.06978(19) 0.0387(6) Uani 0.634(7) 1 d D U P D 2
H244 H 0.342860 1.020655 0.060230 0.046 Uiso 0.634(7) 1 calc R U P D 2
C245 C 0.4770(6) 1.0311(5) 0.0621(2) 0.0397(13) Uani 0.634(7) 1 d D U P D 2
C246 C 0.5523(7) 0.9889(5) 0.07526(19) 0.0376(14) Uani 0.634(7) 1 d D U P D 2
H246 H 0.609060 1.017097 0.069154 0.045 Uiso 0.634(7) 1 calc R U P D 2
C247 C 0.2969(6) 0.8643(5) 0.1019(3) 0.0592(17) Uani 0.634(7) 1 d D U P D 2
C248 C 0.4828(6) 1.1203(5) 0.0399(2) 0.0524(10) Uani 0.634(7) 1 d D U P D 2
C149 C 0.6383(2) 0.7514(2) 0.11151(10) 0.0343(7) Uani 1 1 d . . . . .
C150 C 0.6846(2) 0.6959(2) 0.13707(11) 0.0388(7) Uani 1 1 d . . . . .
H150 H 0.703917 0.720270 0.160268 0.047 Uiso 1 1 calc R U . . .
C151 C 0.7032(2) 0.6068(2) 0.12980(11) 0.0452(8) Uani 1 1 d D . . . .
C152 C 0.6760(3) 0.5690(2) 0.09618(12) 0.0504(9) Uani 1 1 d . . . . .
H152 H 0.688619 0.507778 0.091008 0.060 Uiso 1 1 calc R U . . .
C153 C 0.6304(2) 0.6219(2) 0.07057(11) 0.0461(8) Uani 1 1 d D . . . .
C154 C 0.6123(2) 0.7116(2) 0.07807(11) 0.0406(8) Uani 1 1 d . . . . .
H154 H 0.581059 0.746852 0.059690 0.049 Uiso 1 1 calc R U . . .
C155 C 0.7544(3) 0.5507(2) 0.15737(13) 0.0632(10) Uani 1 1 d D . . . .
C156 C 0.6041(3) 0.5842(3) 0.03276(13) 0.0663(11) Uani 1 1 d D . . . .
C157 C 0.7335(2) 0.88468(17) 0.08901(10) 0.0366(7) Uani 0.522(16) 1 d D . P D 1
C158 C 0.7530(11) 0.8885(4) 0.0443(3) 0.042(3) Uani 0.522(16) 1 d D . P D 1
H158 H 0.703887 0.886186 0.029835 0.050 Uiso 0.522(16) 1 calc R U P D 1
C159 C 0.8412(10) 0.8955(5) 0.0202(4) 0.047(3) Uani 0.522(16) 1 d D . P D 1
C160 C 0.9144(12) 0.8992(7) 0.0404(5) 0.060(4) Uani 0.522(16) 1 d D . P D 1
H160 H 0.975118 0.904546 0.024113 0.072 Uiso 0.522(16) 1 calc R U P D 1
C161 C 0.8969(9) 0.8950(7) 0.0844(5) 0.048(3) Uani 0.522(16) 1 d D U P D 1
C162 C 0.8082(9) 0.8888(5) 0.1083(5) 0.040(3) Uani 0.522(16) 1 d D . P D 1
H162 H 0.798185 0.887290 0.138726 0.048 Uiso 0.522(16) 1 calc R U P D 1
C163 C 0.8583(8) 0.8994(8) -0.0274(4) 0.0809(14) Uani 0.522(16) 1 d D . P D 1
C164 C 0.9735(9) 0.8990(10) 0.1077(4) 0.0683(19) Uani 0.522(16) 1 d D U P D 1
C257 C 0.7335(2) 0.88468(17) 0.08901(10) 0.0366(7) Uani 0.478(16) 1 d D U P D 2
C258 C 0.7554(13) 0.8937(4) 0.0445(3) 0.045(3) Uani 0.478(16) 1 d D U P D 2
H258 H 0.707128 0.897360 0.029230 0.055 Uiso 0.478(16) 1 calc R U P D 2
C259 C 0.8451(12) 0.8974(6) 0.0215(4) 0.059(3) Uani 0.478(16) 1 d D U P D 2
C260 C 0.9186(13) 0.8925(8) 0.0417(5) 0.053(3) Uani 0.478(16) 1 d D U P D 2
H260 H 0.979903 0.895330 0.025867 0.063 Uiso 0.478(16) 1 calc R U P D 2
C261 C 0.8988(10) 0.8833(8) 0.0859(5) 0.050(3) Uani 0.478(16) 1 d D U P D 2
C262 C 0.8085(9) 0.8801(6) 0.1087(6) 0.044(3) Uani 0.478(16) 1 d D U P D 2
H262 H 0.797560 0.874474 0.139128 0.053 Uiso 0.478(16) 1 calc R U P D 2
C263 C 0.8602(9) 0.9070(9) -0.0259(4) 0.0809(14) Uani 0.478(16) 1 d D U P D 2
C264 C 0.9761(10) 0.8777(11) 0.1092(5) 0.0683(19) Uani 0.478(16) 1 d D U P D 2
B1 B 0.6730(2) 0.7741(3) 0.42125(12) 0.0361(8) Uani 1 1 d . . . . .
B2 B 0.6322(2) 0.8593(2) 0.11604(12) 0.0356(8) Uani 1 1 d . . . . .
C1_1 C 0.8431(4) 0.2777(4) 0.07908(15) 0.095(3) Uani 0.571(8) 1 d DG U P H 1
C2_1 C 0.7842(4) 0.3038(3) 0.05246(16) 0.098(3) Uani 0.571(8) 1 d DG U P H 1
C3_1 C 0.7442(5) 0.2419(4) 0.0333(2) 0.105(3) Uani 0.571(8) 1 d DG U P H 1
H3_1 H 0.703644 0.260024 0.014978 0.125 Uiso 0.571(8) 1 calc R U P H 1
C4_1 C 0.7638(6) 0.1527(4) 0.0411(3) 0.117(4) Uani 0.571(8) 1 d DG U P H 1
H4_1 H 0.736618 0.109327 0.028004 0.141 Uiso 0.571(8) 1 calc R U P H 1
C5_1 C 0.8229(6) 0.1265(3) 0.0678(3) 0.107(4) Uani 0.571(8) 1 d DG U P H 1
H5_1 H 0.836117 0.065223 0.072965 0.129 Uiso 0.571(8) 1 calc R U P H 1
C6_1 C 0.8629(5) 0.1893(4) 0.0869(2) 0.108(3) Uani 0.571(8) 1 d DG U P H 1
H6_1 H 0.903503 0.171439 0.105293 0.130 Uiso 0.571(8) 1 calc R U P H 1
F1_1 F 0.8808(6) 0.3395(5) 0.0972(2) 0.169(4) Uani 0.571(8) 1 d G U P H 1
F2_1 F 0.7663(5) 0.3903(3) 0.0455(2) 0.186(5) Uani 0.571(8) 1 d G U P H 1
C1_2 C 0.8323(6) 0.2026(5) 0.0802(2) 0.124(4) Uani 0.429(8) 1 d DG U P H 2
C2_2 C 0.7959(6) 0.2868(5) 0.0735(2) 0.127(4) Uani 0.429(8) 1 d DG U P H 2
C3_2 C 0.7505(8) 0.3048(7) 0.0406(3) 0.126(4) Uani 0.429(8) 1 d DG U P H 2
H3_2 H 0.725496 0.362851 0.036054 0.151 Uiso 0.429(8) 1 calc R U P H 2
C4_2 C 0.7417(9) 0.2374(9) 0.0144(3) 0.123(4) Uani 0.429(8) 1 d DG U P H 2
H4_2 H 0.710483 0.249117 -0.008437 0.148 Uiso 0.429(8) 1 calc R U P H 2
C5_2 C 0.7782(10) 0.1530(7) 0.0211(3) 0.120(4) Uani 0.429(8) 1 d DG U P H 2
H5_2 H 0.771930 0.107023 0.002966 0.144 Uiso 0.429(8) 1 calc R U P H 2
C6_2 C 0.8238(9) 0.1353(5) 0.0542(3) 0.116(4) Uani 0.429(8) 1 d DG U P H 2
H6_2 H 0.848919 0.077445 0.058968 0.140 Uiso 0.429(8) 1 calc R U P H 2
F1_2 F 0.8760(8) 0.1872(7) 0.1124(3) 0.177(5) Uani 0.429(8) 1 d G U P H 2
F2_2 F 0.8052(10) 0.3508(5) 0.0993(3) 0.183(5) Uani 0.429(8) 1 d G U P H 2


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
Ga1 N2 1.892(3) . ?
Ga1 N1 1.898(3) . ?
Ga1 Ni1 2.2502(7) . ?
Ga1 Ga2 2.8616(8) . ?
Ga1 Ga4 2.9375(9) . ?
Ga2 C17 2.187(3) . ?
Ga2 C16 2.198(3) . ?
Ga2 Ni1 2.2498(7) . ?
Ga2 C18 2.270(3) . ?
Ga2 C15 2.300(3) . ?
Ga2 C19 2.342(4) . ?
Ga3 C26 2.245(4) . ?
Ga3 C28 2.252(4) . ?
Ga3 C29 2.257(4) . ?
Ga3 C27 2.259(3) . ?
Ga3 C25 2.261(4) . ?
Ga3 Ni1 2.2634(7) . ?
Ga4 C35A 2.146(19) . ?
Ga4 C39A 2.174(17) . ?
Ga4 C36A 2.24(3) . ?
Ga4 C39 2.245(6) . ?
Ga4 C38 2.251(6) . ?
Ga4 Ni1 2.2528(6) . ?
Ga4 C35 2.269(6) . ?
Ga4 C37 2.306(8) . ?
Ga4 C36 2.309(8) . ?
Ga4 C37A 2.32(2) . ?
Ga4 C38A 2.329(16) . ?
Ga5 C47 2.286(3) . ?
Ga5 C48 2.287(3) . ?
Ga5 C46 2.292(4) . ?
Ga5 Ni1 2.2932(8) . ?
Ga5 C45 2.300(4) . ?
Ga5 C49 2.302(4) . ?
F1 C107 1.307(7) . ?
F2 C107 1.311(7) . ?
F3 C107 1.297(7) . ?
F1A C207 1.307(13) . ?
F2A C207 1.321(13) . ?
F3A C207 1.313(13) . ?
F4 C108 1.331(8) . ?
F5 C108 1.313(7) . ?
F6 C108 1.344(7) . ?
F4A C208 1.313(12) . ?
F5A C208 1.317(13) . ?
F6A C208 1.279(13) . ?
F7 C115 1.378(9) . ?
F8 C115 1.298(10) . ?
F9 C115 1.335(8) . ?
F7A C115 1.369(7) . ?
F8A C115 1.278(8) . ?
F9A C115 1.371(8) . ?
F10 C116 1.316(6) . ?
F11 C116 1.360(5) . ?
F12 C116 1.306(5) . ?
F10A C116 1.291(10) . ?
F11A C116 1.364(10) . ?
F12A C116 1.317(12) . ?
F13 C123 1.326(10) . ?
F14 C123 1.334(10) . ?
F15 C123 1.312(10) . ?
F13A C223 1.334(12) . ?
F14A C223 1.306(11) . ?
F15A C223 1.317(11) . ?
F16 C124 1.319(10) . ?
F17 C124 1.318(10) . ?
F18 C124 1.335(11) . ?
F16A C224 1.301(12) . ?
F17A C224 1.336(12) . ?
F18A C224 1.296(12) . ?
F19 C131 1.327(10) . ?
F20 C131 1.356(10) . ?
F21 C131 1.301(10) . ?
F19A C231 1.316(11) . ?
F20A C231 1.354(11) . ?
F21A C231 1.280(10) . ?
F22 C132 1.317(10) . ?
F23 C132 1.314(10) . ?
F24 C132 1.272(10) . ?
F22A C232 1.293(11) . ?
F23A C232 1.345(11) . ?
F24A C232 1.296(11) . ?
F25 C139 1.308(4) . ?
F26 C139 1.325(5) . ?
F27 C139 1.326(4) . ?
F28 C140 1.308(4) . ?
F29 C140 1.320(4) . ?
F30 C140 1.311(4) . ?
F31 C147 1.306(12) . ?
F32 C147 1.284(12) . ?
F33 C147 1.274(12) . ?
F31A C247 1.331(8) . ?
F32A C247 1.347(8) . ?
F33A C247 1.303(8) . ?
F34 C148 1.344(12) . ?
F35 C148 1.291(12) . ?
F36 C148 1.343(12) . ?
F34A C248 1.285(8) . ?
F35A C248 1.311(8) . ?
F36A C248 1.310(8) . ?
F37 C155 1.317(5) . ?
F38 C155 1.348(5) . ?
F39 C155 1.294(5) . ?
F37A C155 1.299(6) . ?
F38A C155 1.365(6) . ?
F39A C155 1.279(6) . ?
F40 C156 1.301(5) . ?
F41 C156 1.338(5) . ?
F42 C156 1.301(5) . ?
F40A C156 1.288(6) . ?
F41A C156 1.337(6) . ?
F42A C156 1.308(6) . ?
F43 C163 1.331(11) . ?
F44 C163 1.325(11) . ?
F45 C163 1.322(10) . ?
F43A C263 1.331(11) . ?
F44A C263 1.338(11) . ?
F45A C263 1.327(11) . ?
F46 C164 1.329(10) . ?
F47 C164 1.353(11) . ?
F48 C164 1.304(11) . ?
F46A C264 1.306(11) . ?
F47A C264 1.310(11) . ?
F48A C264 1.330(11) . ?
N1 C2 1.332(4) . ?
N1 H1 0.8800 . ?
N2 C4 1.346(4) . ?
N2 H2 0.8800 . ?
C1 C2 1.488(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.392(5) . ?
C3 C4 1.375(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.535(5) . ?
C5 C6 1.516(5) . ?
C5 C9 1.522(5) . ?
C5 C10 1.541(5) . ?
C6 C7 1.334(5) . ?
C6 C11 1.497(6) . ?
C7 C8 1.469(6) . ?
C7 C12 1.501(6) . ?
C8 C9 1.328(6) . ?
C8 C13 1.506(6) . ?
C9 C14 1.502(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
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 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C19 1.402(5) . ?
C15 C16 1.423(5) . ?
C15 C20 1.486(5) . ?
C16 C17 1.437(5) . ?
C16 C21 1.498(5) . ?
C17 C18 1.420(5) . ?
C17 C22 1.507(5) . ?
C18 C19 1.421(5) . ?
C18 C23 1.493(6) . ?
C19 C24 1.496(5) . ?
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 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.412(5) . ?
C25 C29 1.420(6) . ?
C25 C30 1.508(6) . ?
C26 C27 1.426(5) . ?
C26 C31 1.494(6) . ?
C27 C28 1.427(5) . ?
C27 C32 1.490(5) . ?
C28 C29 1.427(6) . ?
C28 C33 1.492(6) . ?
C29 C34 1.498(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
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 C36 1.423(8) . ?
C35 C39 1.436(8) . ?
C35 C40 1.514(8) . ?
C36 C37 1.403(8) . ?
C36 C41 1.494(7) . ?
C37 C38 1.411(9) . ?
C37 C42 1.504(8) . ?
C38 C39 1.410(9) . ?
C38 C43 1.503(8) . ?
C39 C44 1.508(7) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
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 . ?
C35A C36A 1.429(16) . ?
C35A C39A 1.436(16) . ?
C35A C40A 1.514(15) . ?
C36A C37A 1.406(15) . ?
C36A C41A 1.495(15) . ?
C37A C38A 1.402(15) . ?
C37A C42A 1.519(14) . ?
C38A C39A 1.412(16) . ?
C38A C43A 1.500(15) . ?
C39A C44A 1.513(15) . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C45 C49 1.418(5) . ?
C45 C46 1.418(5) . ?
C45 C50 1.503(5) . ?
C46 C47 1.417(5) . ?
C46 C51 1.498(5) . ?
C47 C48 1.426(5) . ?
C47 C52 1.499(5) . ?
C48 C49 1.426(5) . ?
C48 C53 1.496(5) . ?
C49 C54 1.510(5) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
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 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C101 C106 1.395(6) . ?
C101 C102 1.404(6) . ?
C101 B1 1.639(4) . ?
C102 C103 1.386(6) . ?
C102 H102 0.9500 . ?
C103 C104 1.380(7) . ?
C103 C107 1.499(7) . ?
C104 C105 1.379(7) . ?
C104 H104 0.9500 . ?
C105 C106 1.393(7) . ?
C105 C108 1.492(7) . ?
C106 H106 0.9500 . ?
C201 C202 1.391(13) . ?
C201 C206 1.393(12) . ?
C201 B1 1.639(4) . ?
C202 C203 1.397(13) . ?
C202 H202 0.9500 . ?
C203 C204 1.375(13) . ?
C203 C207 1.487(12) . ?
C204 C205 1.378(13) . ?
C204 H204 0.9500 . ?
C205 C206 1.392(13) . ?
C205 C208 1.500(12) . ?
C206 H206 0.9500 . ?
C109 C110 1.392(5) . ?
C109 C114 1.394(5) . ?
C109 B1 1.636(5) . ?
C110 C111 1.380(5) . ?
C110 H110 0.9500 . ?
C111 C112 1.382(5) . ?
C111 C115 1.492(5) . ?
C112 C113 1.380(5) . ?
C112 H112 0.9500 . ?
C113 C114 1.395(4) . ?
C113 C116 1.492(5) . ?
C114 H114 0.9500 . ?
C117 C122 1.389(9) . ?
C117 C118 1.402(10) . ?
C117 B1 1.646(5) . ?
C118 C119 1.390(10) . ?
C118 H118 0.9500 . ?
C119 C120 1.383(10) . ?
C119 C123 1.505(10) . ?
C120 C121 1.379(10) . ?
C120 H120 0.9500 . ?
C121 C122 1.385(10) . ?
C121 C124 1.500(10) . ?
C122 H122 0.9500 . ?
C217 C218 1.397(10) . ?
C217 C222 1.403(11) . ?
C217 B1 1.646(5) . ?
C218 C219 1.388(11) . ?
C218 H218 0.9500 . ?
C219 C220 1.375(11) . ?
C219 C223 1.485(11) . ?
C220 C221 1.377(11) . ?
C220 H220 0.9500 . ?
C221 C222 1.378(11) . ?
C221 C224 1.496(11) . ?
C222 H222 0.9500 . ?
C125 C130 1.390(9) . ?
C125 C126 1.391(9) . ?
C125 B1 1.643(5) . ?
C126 C127 1.390(10) . ?
C126 H126 0.9500 . ?
C127 C128 1.377(10) . ?
C127 C131 1.493(9) . ?
C128 C129 1.371(9) . ?
C128 H128 0.9500 . ?
C129 C130 1.388(10) . ?
C129 C132 1.496(10) . ?
C130 H130 0.9500 . ?
C225 C226 1.393(10) . ?
C225 C230 1.397(11) . ?
C225 B1 1.643(5) . ?
C226 C227 1.387(11) . ?
C226 H226 0.9500 . ?
C227 C228 1.387(10) . ?
C227 C231 1.493(10) . ?
C228 C229 1.371(10) . ?
C228 H228 0.9500 . ?
C229 C230 1.392(11) . ?
C229 C232 1.503(10) . ?
C230 H230 0.9500 . ?
C133 C138 1.385(4) . ?
C133 C134 1.404(4) . ?
C133 B2 1.637(5) . ?
C134 C135 1.381(4) . ?
C134 H134 0.9500 . ?
C135 C136 1.384(5) . ?
C135 C139 1.494(5) . ?
C136 C137 1.377(4) . ?
C136 H136 0.9500 . ?
C137 C138 1.393(4) . ?
C137 C140 1.492(5) . ?
C138 H138 0.9500 . ?
C141 C146 1.390(12) . ?
C141 C142 1.405(12) . ?
C141 B2 1.634(5) . ?
C142 C143 1.381(12) . ?
C142 H142 0.9500 . ?
C143 C144 1.372(11) . ?
C143 C147 1.491(12) . ?
C144 C145 1.388(11) . ?
C144 H144 0.9500 . ?
C145 C146 1.402(12) . ?
C145 C148 1.499(11) . ?
C146 H146 0.9500 . ?
C241 C242 1.402(8) . ?
C241 C246 1.404(8) . ?
C241 B2 1.634(5) . ?
C242 C243 1.391(8) . ?
C242 H242 0.9500 . ?
C243 C244 1.384(8) . ?
C243 C247 1.504(8) . ?
C244 C245 1.377(8) . ?
C244 H244 0.9500 . ?
C245 C246 1.394(8) . ?
C245 C248 1.489(8) . ?
C246 H246 0.9500 . ?
C149 C154 1.388(4) . ?
C149 C150 1.399(4) . ?
C149 B2 1.640(5) . ?
C150 C151 1.380(5) . ?
C150 H150 0.9500 . ?
C151 C152 1.388(5) . ?
C151 C155 1.489(5) . ?
C152 C153 1.372(5) . ?
C152 H152 0.9500 . ?
C153 C154 1.390(5) . ?
C153 C156 1.497(5) . ?
C154 H154 0.9500 . ?
C157 C162 1.393(10) . ?
C157 C158 1.396(10) . ?
C157 B2 1.632(5) . ?
C158 C159 1.386(10) . ?
C158 H158 0.9500 . ?
C159 C160 1.388(10) . ?
C159 C163 1.486(10) . ?
C160 C161 1.375(10) . ?
C160 H160 0.9500 . ?
C161 C162 1.389(10) . ?
C161 C164 1.498(10) . ?
C162 H162 0.9500 . ?
C257 C258 1.393(11) . ?
C257 C262 1.397(11) . ?
C257 B2 1.632(5) . ?
C258 C259 1.388(11) . ?
C258 H258 0.9500 . ?
C259 C260 1.385(11) . ?
C259 C263 1.486(11) . ?
C260 C261 1.381(11) . ?
C260 H260 0.9500 . ?
C261 C262 1.394(11) . ?
C261 C264 1.499(11) . ?
C262 H262 0.9500 . ?
C1_1 F1_1 1.3368 . ?
C1_1 C6_1 1.3739 . ?
C1_1 C2_1 1.3785 . ?
C2_1 F2_1 1.3368 . ?
C2_1 C3_1 1.3739 . ?
C3_1 C4_1 1.3833 . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.3825 . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.3833 . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
C1_2 F1_2 1.3371 . ?
C1_2 C6_2 1.3746 . ?
C1_2 C2_2 1.3791 . ?
C2_2 F2_2 1.3373 . ?
C2_2 C3_2 1.3744 . ?
C3_2 C4_2 1.3838 . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.3831 . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.3838 . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 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
N2 Ga1 N1 93.31(11) . . ?
N2 Ga1 Ni1 140.10(8) . . ?
N1 Ga1 Ni1 126.59(8) . . ?
N2 Ga1 Ga2 130.19(8) . . ?
N1 Ga1 Ga2 100.95(8) . . ?
Ni1 Ga1 Ga2 50.51(2) . . ?
N2 Ga1 Ga4 130.93(8) . . ?
N1 Ga1 Ga4 100.77(8) . . ?
Ni1 Ga1 Ga4 49.319(17) . . ?
Ga2 Ga1 Ga4 92.984(18) . . ?
C17 Ga2 C16 38.27(14) . . ?
C17 Ga2 Ni1 150.68(10) . . ?
C16 Ga2 Ni1 158.18(11) . . ?
C17 Ga2 C18 37.10(13) . . ?
C16 Ga2 C18 62.15(14) . . ?
Ni1 Ga2 C18 138.87(10) . . ?
C17 Ga2 C15 61.64(13) . . ?
C16 Ga2 C15 36.79(13) . . ?
Ni1 Ga2 C15 147.65(9) . . ?
C18 Ga2 C15 60.08(14) . . ?
C17 Ga2 C19 60.92(13) . . ?
C16 Ga2 C19 60.73(13) . . ?
Ni1 Ga2 C19 137.86(9) . . ?
C18 Ga2 C19 35.86(14) . . ?
C15 Ga2 C19 35.16(14) . . ?
C17 Ga2 Ga1 149.54(10) . . ?
C16 Ga2 Ga1 136.41(10) . . ?
Ni1 Ga2 Ga1 50.518(15) . . ?
C18 Ga2 Ga1 113.23(10) . . ?
C15 Ga2 Ga1 100.91(9) . . ?
C19 Ga2 Ga1 90.17(9) . . ?
C26 Ga3 C28 61.72(14) . . ?
C26 Ga3 C29 61.35(15) . . ?
C28 Ga3 C29 36.89(15) . . ?
C26 Ga3 C27 36.91(13) . . ?
C28 Ga3 C27 36.89(14) . . ?
C29 Ga3 C27 61.32(14) . . ?
C26 Ga3 C25 36.52(14) . . ?
C28 Ga3 C25 61.38(15) . . ?
C29 Ga3 C25 36.64(15) . . ?
C27 Ga3 C25 61.09(14) . . ?
C26 Ga3 Ni1 139.76(11) . . ?
C28 Ga3 Ni1 155.62(11) . . ?
C29 Ga3 Ni1 150.55(10) . . ?
C27 Ga3 Ni1 147.91(10) . . ?
C25 Ga3 Ni1 141.41(11) . . ?
C35A Ga4 C39A 38.8(5) . . ?
C35A Ga4 C36A 38.0(5) . . ?
C39A Ga4 C36A 63.1(6) . . ?
C39 Ga4 C38 36.6(2) . . ?
C35A Ga4 Ni1 160.1(4) . . ?
C39A Ga4 Ni1 149.2(5) . . ?
C36A Ga4 Ni1 147.5(5) . . ?
C39 Ga4 Ni1 156.21(14) . . ?
C38 Ga4 Ni1 144.31(17) . . ?
C39 Ga4 C35 37.1(2) . . ?
C38 Ga4 C35 61.1(2) . . ?
Ni1 Ga4 C35 154.47(16) . . ?
C39 Ga4 C37 60.2(2) . . ?
C38 Ga4 C37 36.0(2) . . ?
Ni1 Ga4 C37 138.24(19) . . ?
C35 Ga4 C37 60.0(2) . . ?
C39 Ga4 C36 60.7(2) . . ?
C38 Ga4 C36 60.2(2) . . ?
Ni1 Ga4 C36 142.82(18) . . ?
C35 Ga4 C36 36.2(2) . . ?
C37 Ga4 C36 35.4(2) . . ?
C35A Ga4 C37A 61.7(6) . . ?
C39A Ga4 C37A 61.2(6) . . ?
C36A Ga4 C37A 35.9(5) . . ?
Ni1 Ga4 C37A 136.0(5) . . ?
C35A Ga4 C38A 61.4(5) . . ?
C39A Ga4 C38A 36.4(4) . . ?
C36A Ga4 C38A 59.8(6) . . ?
Ni1 Ga4 C38A 137.5(4) . . ?
C37A Ga4 C38A 35.1(4) . . ?
C35A Ga4 Ga1 143.5(5) . . ?
C39A Ga4 Ga1 140.7(5) . . ?
C36A Ga4 Ga1 105.5(5) . . ?
C39 Ga4 Ga1 152.19(17) . . ?
C38 Ga4 Ga1 119.4(2) . . ?
Ni1 Ga4 Ga1 49.242(18) . . ?
C35 Ga4 Ga1 130.52(18) . . ?
C37 Ga4 Ga1 91.99(19) . . ?
C36 Ga4 Ga1 97.20(18) . . ?
C37A Ga4 Ga1 87.3(5) . . ?
C38A Ga4 Ga1 104.5(4) . . ?
C47 Ga5 C48 36.35(13) . . ?
C47 Ga5 C46 36.07(13) . . ?
C48 Ga5 C46 60.30(13) . . ?
C47 Ga5 Ni1 162.12(10) . . ?
C48 Ga5 Ni1 147.24(10) . . ?
C46 Ga5 Ni1 152.12(9) . . ?
C47 Ga5 C45 60.08(13) . . ?
C48 Ga5 C45 60.12(13) . . ?
C46 Ga5 C45 35.99(12) . . ?
Ni1 Ga5 C45 137.19(9) . . ?
C47 Ga5 C49 60.31(13) . . ?
C48 Ga5 C49 36.20(13) . . ?
C46 Ga5 C49 60.07(13) . . ?
Ni1 Ga5 C49 134.93(9) . . ?
C45 Ga5 C49 35.89(13) . . ?
Ga2 Ni1 Ga1 78.98(2) . . ?
Ga2 Ni1 Ga4 138.20(3) . . ?
Ga1 Ni1 Ga4 81.44(3) . . ?
Ga2 Ni1 Ga3 91.73(3) . . ?
Ga1 Ni1 Ga3 157.10(3) . . ?
Ga4 Ni1 Ga3 92.28(3) . . ?
Ga2 Ni1 Ga5 108.70(2) . . ?
Ga1 Ni1 Ga5 101.37(2) . . ?
Ga4 Ni1 Ga5 111.18(2) . . ?
Ga3 Ni1 Ga5 101.44(2) . . ?
C2 N1 Ga1 127.7(2) . . ?
C2 N1 H1 116.1 . . ?
Ga1 N1 H1 116.1 . . ?
C4 N2 Ga1 127.2(2) . . ?
C4 N2 H2 116.4 . . ?
Ga1 N2 H2 116.4 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 121.9(3) . . ?
N1 C2 C1 118.2(3) . . ?
C3 C2 C1 119.9(3) . . ?
C4 C3 C2 127.5(3) . . ?
C4 C3 H3 116.2 . . ?
C2 C3 H3 116.2 . . ?
N2 C4 C3 122.3(3) . . ?
N2 C4 C5 116.6(3) . . ?
C3 C4 C5 121.0(3) . . ?
C6 C5 C9 102.3(3) . . ?
C6 C5 C4 109.9(3) . . ?
C9 C5 C4 111.1(3) . . ?
C6 C5 C10 109.9(3) . . ?
C9 C5 C10 109.0(3) . . ?
C4 C5 C10 114.0(3) . . ?
C7 C6 C11 129.5(4) . . ?
C7 C6 C5 108.9(4) . . ?
C11 C6 C5 121.3(3) . . ?
C6 C7 C8 109.9(4) . . ?
C6 C7 C12 127.2(5) . . ?
C8 C7 C12 122.9(4) . . ?
C9 C8 C7 109.5(4) . . ?
C9 C8 C13 127.3(5) . . ?
C7 C8 C13 123.1(4) . . ?
C8 C9 C14 129.7(4) . . ?
C8 C9 C5 109.3(4) . . ?
C14 C9 C5 120.9(4) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C19 C15 C16 108.9(3) . . ?
C19 C15 C20 125.2(4) . . ?
C16 C15 C20 125.6(4) . . ?
C19 C15 Ga2 74.1(2) . . ?
C16 C15 Ga2 67.72(19) . . ?
C20 C15 Ga2 128.7(3) . . ?
C15 C16 C17 107.1(3) . . ?
C15 C16 C21 126.3(4) . . ?
C17 C16 C21 126.3(3) . . ?
C15 C16 Ga2 75.49(19) . . ?
C17 C16 Ga2 70.43(19) . . ?
C21 C16 Ga2 124.4(3) . . ?
C18 C17 C16 107.7(3) . . ?
C18 C17 C22 126.4(4) . . ?
C16 C17 C22 125.6(4) . . ?
C18 C17 Ga2 74.66(19) . . ?
C16 C17 Ga2 71.29(19) . . ?
C22 C17 Ga2 125.1(3) . . ?
C17 C18 C19 108.1(3) . . ?
C17 C18 C23 125.3(4) . . ?
C19 C18 C23 126.5(4) . . ?
C17 C18 Ga2 68.25(19) . . ?
C19 C18 Ga2 74.8(2) . . ?
C23 C18 Ga2 125.5(3) . . ?
C15 C19 C18 108.2(3) . . ?
C15 C19 C24 126.5(4) . . ?
C18 C19 C24 125.2(4) . . ?
C15 C19 Ga2 70.8(2) . . ?
C18 C19 Ga2 69.3(2) . . ?
C24 C19 Ga2 128.0(2) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C29 108.4(4) . . ?
C26 C25 C30 124.5(4) . . ?
C29 C25 C30 127.0(4) . . ?
C26 C25 Ga3 71.1(2) . . ?
C29 C25 Ga3 71.5(2) . . ?
C30 C25 Ga3 125.9(3) . . ?
C25 C26 C27 108.1(4) . . ?
C25 C26 C31 126.6(4) . . ?
C27 C26 C31 125.3(4) . . ?
C25 C26 Ga3 72.4(2) . . ?
C27 C26 Ga3 72.1(2) . . ?
C31 C26 Ga3 122.9(3) . . ?
C26 C27 C28 107.9(3) . . ?
C26 C27 C32 125.1(4) . . ?
C28 C27 C32 126.8(4) . . ?
C26 C27 Ga3 71.0(2) . . ?
C28 C27 Ga3 71.3(2) . . ?
C32 C27 Ga3 127.6(3) . . ?
C29 C28 C27 107.6(4) . . ?
C29 C28 C33 125.5(4) . . ?
C27 C28 C33 126.7(4) . . ?
C29 C28 Ga3 71.8(2) . . ?
C27 C28 Ga3 71.8(2) . . ?
C33 C28 Ga3 126.5(3) . . ?
C25 C29 C28 108.0(4) . . ?
C25 C29 C34 127.6(4) . . ?
C28 C29 C34 124.2(4) . . ?
C25 C29 Ga3 71.8(2) . . ?
C28 C29 Ga3 71.4(2) . . ?
C34 C29 Ga3 126.8(3) . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C39 107.3(6) . . ?
C36 C35 C40 126.0(7) . . ?
C39 C35 C40 126.1(7) . . ?
C36 C35 Ga4 73.5(4) . . ?
C39 C35 Ga4 70.5(3) . . ?
C40 C35 Ga4 128.1(4) . . ?
C37 C36 C35 108.0(6) . . ?
C37 C36 C41 127.8(7) . . ?
C35 C36 C41 123.8(7) . . ?
C37 C36 Ga4 72.2(5) . . ?
C35 C36 Ga4 70.3(4) . . ?
C41 C36 Ga4 129.1(6) . . ?
C36 C37 C38 108.8(6) . . ?
C36 C37 C42 125.9(7) . . ?
C38 C37 C42 125.3(7) . . ?
C36 C37 Ga4 72.4(5) . . ?
C38 C37 Ga4 69.9(4) . . ?
C42 C37 Ga4 123.8(6) . . ?
C39 C38 C37 108.1(5) . . ?
C39 C38 C43 124.9(8) . . ?
C37 C38 C43 126.7(8) . . ?
C39 C38 Ga4 71.5(3) . . ?
C37 C38 Ga4 74.1(4) . . ?
C43 C38 Ga4 124.8(4) . . ?
C38 C39 C35 107.8(5) . . ?
C38 C39 C44 126.9(8) . . ?
C35 C39 C44 124.9(8) . . ?
C38 C39 Ga4 72.0(3) . . ?
C35 C39 Ga4 72.4(3) . . ?
C44 C39 Ga4 127.0(4) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C36A C35A C39A 107.3(11) . . ?
C36A C35A C40A 123.3(17) . . ?
C39A C35A C40A 129.4(17) . . ?
C36A C35A Ga4 74.4(13) . . ?
C39A C35A Ga4 71.6(10) . . ?
C40A C35A Ga4 120.7(13) . . ?
C37A C36A C35A 108.1(12) . . ?
C37A C36A C41A 125.2(17) . . ?
C35A C36A C41A 126.7(16) . . ?
C37A C36A Ga4 75.4(14) . . ?
C35A C36A Ga4 67.6(12) . . ?
C41A C36A Ga4 122.7(17) . . ?
C38A C37A C36A 108.3(12) . . ?
C38A C37A C42A 124.0(15) . . ?
C36A C37A C42A 127.0(16) . . ?
C38A C37A Ga4 72.7(11) . . ?
C36A C37A Ga4 68.7(14) . . ?
C42A C37A Ga4 131.4(15) . . ?
C37A C38A C39A 109.0(12) . . ?
C37A C38A C43A 128.4(16) . . ?
C39A C38A C43A 122.3(17) . . ?
C37A C38A Ga4 72.2(11) . . ?
C39A C38A Ga4 65.8(9) . . ?
C43A C38A Ga4 131.7(12) . . ?
C38A C39A C35A 107.1(11) . . ?
C38A C39A C44A 131.1(18) . . ?
C35A C39A C44A 120.1(17) . . ?
C38A C39A Ga4 77.8(10) . . ?
C35A C39A Ga4 69.6(10) . . ?
C44A C39A Ga4 128.5(12) . . ?
C35A C40A H40D 109.5 . . ?
C35A C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C35A C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C36A C41A H41D 109.5 . . ?
C36A C41A H41E 109.5 . . ?
H41D C41A H41E 109.5 . . ?
C36A C41A H41F 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C37A C42A H42D 109.5 . . ?
C37A C42A H42E 109.5 . . ?
H42D C42A H42E 109.5 . . ?
C37A C42A H42F 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C38A C43A H43D 109.5 . . ?
C38A C43A H43E 109.5 . . ?
H43D C43A H43E 109.5 . . ?
C38A C43A H43F 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C39A C44A H44D 109.5 . . ?
C39A C44A H44E 109.5 . . ?
H44D C44A H44E 109.5 . . ?
C39A C44A H44F 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C49 C45 C46 108.3(3) . . ?
C49 C45 C50 126.1(3) . . ?
C46 C45 C50 125.4(3) . . ?
C49 C45 Ga5 72.1(2) . . ?
C46 C45 Ga5 71.7(2) . . ?
C50 C45 Ga5 125.9(3) . . ?
C47 C46 C45 108.1(3) . . ?
C47 C46 C51 125.4(3) . . ?
C45 C46 C51 126.2(4) . . ?
C47 C46 Ga5 71.8(2) . . ?
C45 C46 Ga5 72.3(2) . . ?
C51 C46 Ga5 126.8(3) . . ?
C46 C47 C48 107.9(3) . . ?
C46 C47 C52 125.2(3) . . ?
C48 C47 C52 126.4(3) . . ?
C46 C47 Ga5 72.16(19) . . ?
C48 C47 Ga5 71.83(19) . . ?
C52 C47 Ga5 127.7(3) . . ?
C49 C48 C47 107.9(3) . . ?
C49 C48 C53 126.1(4) . . ?
C47 C48 C53 126.0(3) . . ?
C49 C48 Ga5 72.5(2) . . ?
C47 C48 Ga5 71.82(19) . . ?
C53 C48 Ga5 124.4(3) . . ?
C45 C49 C48 107.8(3) . . ?
C45 C49 C54 126.5(3) . . ?
C48 C49 C54 125.7(4) . . ?
C45 C49 Ga5 72.0(2) . . ?
C48 C49 Ga5 71.3(2) . . ?
C54 C49 Ga5 124.4(3) . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C106 C101 C102 114.9(5) . . ?
C106 C101 B1 124.6(4) . . ?
C102 C101 B1 119.9(4) . . ?
C103 C102 C101 122.9(6) . . ?
C103 C102 H102 118.6 . . ?
C101 C102 H102 118.6 . . ?
C104 C103 C102 120.8(6) . . ?
C104 C103 C107 117.6(6) . . ?
C102 C103 C107 121.5(5) . . ?
C105 C104 C103 117.5(6) . . ?
C105 C104 H104 121.2 . . ?
C103 C104 H104 121.2 . . ?
C104 C105 C106 121.6(5) . . ?
C104 C105 C108 119.1(5) . . ?
C106 C105 C108 119.2(5) . . ?
C105 C106 C101 121.9(6) . . ?
C105 C106 H106 119.0 . . ?
C101 C106 H106 119.0 . . ?
F3 C107 F1 104.0(6) . . ?
F3 C107 F2 106.7(6) . . ?
F1 C107 F2 109.4(6) . . ?
F3 C107 C103 112.8(8) . . ?
F1 C107 C103 110.9(6) . . ?
F2 C107 C103 112.5(6) . . ?
F5 C108 F4 107.0(6) . . ?
F5 C108 F6 104.7(5) . . ?
F4 C108 F6 104.9(6) . . ?
F5 C108 C105 112.9(6) . . ?
F4 C108 C105 114.8(7) . . ?
F6 C108 C105 111.8(5) . . ?
C202 C201 C206 117.1(13) . . ?
C202 C201 B1 123.9(10) . . ?
C206 C201 B1 118.9(9) . . ?
C201 C202 C203 121.9(15) . . ?
C201 C202 H202 119.1 . . ?
C203 C202 H202 119.1 . . ?
C204 C203 C202 119.8(14) . . ?
C204 C203 C207 124.5(14) . . ?
C202 C203 C207 115.7(13) . . ?
C203 C204 C205 118.8(14) . . ?
C203 C204 H204 120.6 . . ?
C205 C204 H204 120.6 . . ?
C204 C205 C206 121.6(13) . . ?
C204 C205 C208 118.7(13) . . ?
C206 C205 C208 119.8(12) . . ?
C205 C206 C201 120.3(14) . . ?
C205 C206 H206 119.8 . . ?
C201 C206 H206 119.8 . . ?
F1A C207 F3A 105.2(13) . . ?
F1A C207 F2A 99.9(13) . . ?
F3A C207 F2A 100.1(13) . . ?
F1A C207 C203 113.5(17) . . ?
F3A C207 C203 118(2) . . ?
F2A C207 C203 117.1(14) . . ?
F6A C208 F4A 108.6(13) . . ?
F6A C208 F5A 105.5(13) . . ?
F4A C208 F5A 106.0(15) . . ?
F6A C208 C205 110.9(14) . . ?
F4A C208 C205 114.0(12) . . ?
F5A C208 C205 111.4(18) . . ?
C110 C109 C114 115.6(3) . . ?
C110 C109 B1 120.3(3) . . ?
C114 C109 B1 123.9(3) . . ?
C111 C110 C109 122.9(3) . . ?
C111 C110 H110 118.5 . . ?
C109 C110 H110 118.5 . . ?
C110 C111 C112 120.3(3) . . ?
C110 C111 C115 121.0(3) . . ?
C112 C111 C115 118.7(3) . . ?
C113 C112 C111 118.6(3) . . ?
C113 C112 H112 120.7 . . ?
C111 C112 H112 120.7 . . ?
C112 C113 C114 120.4(3) . . ?
C112 C113 C116 119.7(3) . . ?
C114 C113 C116 119.9(3) . . ?
C109 C114 C113 122.1(3) . . ?
C109 C114 H114 118.9 . . ?
C113 C114 H114 118.9 . . ?
F8 C115 F9 110.2(9) . . ?
F8A C115 F7A 109.1(6) . . ?
F8A C115 F9A 108.2(8) . . ?
F7A C115 F9A 100.9(7) . . ?
F8 C115 F7 106.1(10) . . ?
F9 C115 F7 100.6(8) . . ?
F8A C115 C111 116.9(6) . . ?
F8 C115 C111 115.3(7) . . ?
F9 C115 C111 112.9(5) . . ?
F7A C115 C111 110.3(5) . . ?
F9A C115 C111 110.2(5) . . ?
F7 C115 C111 110.5(6) . . ?
F12 C116 F10 108.2(6) . . ?
F10A C116 F12A 110.9(14) . . ?
F12 C116 F11 105.4(4) . . ?
F10 C116 F11 104.0(5) . . ?
F10A C116 F11A 104.8(10) . . ?
F12A C116 F11A 100.4(13) . . ?
F10A C116 C113 115.3(9) . . ?
F12 C116 C113 113.3(4) . . ?
F10 C116 C113 113.6(5) . . ?
F12A C116 C113 114.9(15) . . ?
F11 C116 C113 111.7(4) . . ?
F11A C116 C113 108.9(10) . . ?
C122 C117 C118 115.4(10) . . ?
C122 C117 B1 121.6(7) . . ?
C118 C117 B1 123.0(7) . . ?
C119 C118 C117 121.9(11) . . ?
C119 C118 H118 119.0 . . ?
C117 C118 H118 119.0 . . ?
C120 C119 C118 120.9(10) . . ?
C120 C119 C123 119.4(10) . . ?
C118 C119 C123 119.7(9) . . ?
C121 C120 C119 118.4(11) . . ?
C121 C120 H120 120.8 . . ?
C119 C120 H120 120.8 . . ?
C120 C121 C122 120.2(10) . . ?
C120 C121 C124 122.6(10) . . ?
C122 C121 C124 117.2(10) . . ?
C121 C122 C117 123.3(11) . . ?
C121 C122 H122 118.4 . . ?
C117 C122 H122 118.4 . . ?
F15 C123 F13 104.9(9) . . ?
F15 C123 F14 107.6(10) . . ?
F13 C123 F14 106.3(9) . . ?
F15 C123 C119 113.1(7) . . ?
F13 C123 C119 114.2(8) . . ?
F14 C123 C119 110.2(10) . . ?
F17 C124 F16 103.7(10) . . ?
F17 C124 F18 103.9(10) . . ?
F16 C124 F18 105.4(10) . . ?
F17 C124 C121 113.8(8) . . ?
F16 C124 C121 115.5(11) . . ?
F18 C124 C121 113.4(8) . . ?
C218 C217 C222 115.8(12) . . ?
C218 C217 B1 123.4(8) . . ?
C222 C217 B1 120.7(9) . . ?
C219 C218 C217 121.1(12) . . ?
C219 C218 H218 119.5 . . ?
C217 C218 H218 119.5 . . ?
C220 C219 C218 122.2(12) . . ?
C220 C219 C223 117.5(12) . . ?
C218 C219 C223 120.4(12) . . ?
C219 C220 C221 117.4(13) . . ?
C219 C220 H220 121.3 . . ?
C221 C220 H220 121.3 . . ?
C220 C221 C222 121.2(12) . . ?
C220 C221 C224 115.1(12) . . ?
C222 C221 C224 123.7(12) . . ?
C221 C222 C217 122.4(13) . . ?
C221 C222 H222 118.8 . . ?
C217 C222 H222 118.8 . . ?
F14A C223 F15A 105.0(10) . . ?
F14A C223 F13A 103.6(13) . . ?
F15A C223 F13A 104.9(11) . . ?
F14A C223 C219 112.4(9) . . ?
F15A C223 C219 114.0(11) . . ?
F13A C223 C219 115.9(13) . . ?
F18A C224 F16A 107.3(12) . . ?
F18A C224 F17A 106.4(11) . . ?
F16A C224 F17A 109.3(13) . . ?
F18A C224 C221 112.4(8) . . ?
F16A C224 C221 111.4(11) . . ?
F17A C224 C221 109.8(11) . . ?
C130 C125 C126 116.5(8) . . ?
C130 C125 B1 120.7(6) . . ?
C126 C125 B1 122.1(6) . . ?
C127 C126 C125 122.1(10) . . ?
C127 C126 H126 119.0 . . ?
C125 C126 H126 119.0 . . ?
C128 C127 C126 120.1(9) . . ?
C128 C127 C131 119.8(9) . . ?
C126 C127 C131 120.1(9) . . ?
C129 C128 C127 118.9(8) . . ?
C129 C128 H128 120.6 . . ?
C127 C128 H128 120.6 . . ?
C128 C129 C130 120.9(9) . . ?
C128 C129 C132 119.3(9) . . ?
C130 C129 C132 119.9(8) . . ?
C129 C130 C125 121.6(10) . . ?
C129 C130 H130 119.2 . . ?
C125 C130 H130 119.2 . . ?
F21 C131 F19 108.6(10) . . ?
F21 C131 F20 105.8(9) . . ?
F19 C131 F20 104.1(9) . . ?
F21 C131 C127 111.4(8) . . ?
F19 C131 C127 114.7(9) . . ?
F20 C131 C127 111.6(6) . . ?
F24 C132 F23 106.3(9) . . ?
F24 C132 F22 106.8(9) . . ?
F23 C132 F22 104.0(10) . . ?
F24 C132 C129 114.4(8) . . ?
F23 C132 C129 111.6(7) . . ?
F22 C132 C129 112.9(9) . . ?
C226 C225 C230 114.0(9) . . ?
C226 C225 B1 120.8(7) . . ?
C230 C225 B1 125.1(7) . . ?
C227 C226 C225 123.1(12) . . ?
C227 C226 H226 118.5 . . ?
C225 C226 H226 118.5 . . ?
C228 C227 C226 121.2(11) . . ?
C228 C227 C231 118.5(10) . . ?
C226 C227 C231 120.3(10) . . ?
C229 C228 C227 117.4(9) . . ?
C229 C228 H228 121.3 . . ?
C227 C228 H228 121.3 . . ?
C228 C229 C230 120.7(10) . . ?
C228 C229 C232 119.5(10) . . ?
C230 C229 C232 119.9(9) . . ?
C229 C230 C225 123.6(12) . . ?
C229 C230 H230 118.2 . . ?
C225 C230 H230 118.2 . . ?
F21A C231 F19A 110.3(10) . . ?
F21A C231 F20A 104.0(10) . . ?
F19A C231 F20A 103.9(11) . . ?
F21A C231 C227 113.2(7) . . ?
F19A C231 C227 115.0(10) . . ?
F20A C231 C227 109.4(9) . . ?
F22A C232 F24A 104.0(10) . . ?
F22A C232 F23A 106.3(10) . . ?
F24A C232 F23A 105.2(10) . . ?
F22A C232 C229 114.4(9) . . ?
F24A C232 C229 113.6(8) . . ?
F23A C232 C229 112.5(8) . . ?
C138 C133 C134 116.1(3) . . ?
C138 C133 B2 124.2(3) . . ?
C134 C133 B2 119.3(3) . . ?
C135 C134 C133 121.9(3) . . ?
C135 C134 H134 119.1 . . ?
C133 C134 H134 119.1 . . ?
C134 C135 C136 120.9(3) . . ?
C134 C135 C139 120.3(3) . . ?
C136 C135 C139 118.8(3) . . ?
C137 C136 C135 118.3(3) . . ?
C137 C136 H136 120.9 . . ?
C135 C136 H136 120.9 . . ?
C136 C137 C138 120.7(3) . . ?
C136 C137 C140 119.9(3) . . ?
C138 C137 C140 119.5(3) . . ?
C133 C138 C137 122.2(3) . . ?
C133 C138 H138 118.9 . . ?
C137 C138 H138 118.9 . . ?
F25 C139 F26 104.8(3) . . ?
F25 C139 F27 106.0(3) . . ?
F26 C139 F27 105.3(3) . . ?
F25 C139 C135 112.7(3) . . ?
F26 C139 C135 114.2(3) . . ?
F27 C139 C135 113.0(3) . . ?
F28 C140 F30 106.6(3) . . ?
F28 C140 F29 105.0(3) . . ?
F30 C140 F29 105.6(3) . . ?
F28 C140 C137 113.7(3) . . ?
F30 C140 C137 113.4(3) . . ?
F29 C140 C137 111.9(3) . . ?
C146 C141 C142 116.6(10) . . ?
C146 C141 B2 125.8(8) . . ?
C142 C141 B2 117.0(7) . . ?
C143 C142 C141 122.3(13) . . ?
C143 C142 H142 118.8 . . ?
C141 C142 H142 118.8 . . ?
C144 C143 C142 120.5(12) . . ?
C144 C143 C147 116.0(11) . . ?
C142 C143 C147 123.5(11) . . ?
C143 C144 C145 118.8(11) . . ?
C143 C144 H144 120.6 . . ?
C145 C144 H144 120.6 . . ?
C144 C145 C146 120.8(12) . . ?
C144 C145 C148 124.8(11) . . ?
C146 C145 C148 114.3(10) . . ?
C141 C146 C145 120.9(13) . . ?
C141 C146 H146 119.5 . . ?
C145 C146 H146 119.5 . . ?
F33 C147 F32 113.1(13) . . ?
F33 C147 F31 105.6(12) . . ?
F32 C147 F31 106.6(11) . . ?
F33 C147 C143 109.5(10) . . ?
F32 C147 C143 113.6(12) . . ?
F31 C147 C143 108.0(8) . . ?
F35 C148 F36 105.2(11) . . ?
F35 C148 F34 103.7(11) . . ?
F36 C148 F34 97.8(11) . . ?
F35 C148 C145 114.9(11) . . ?
F36 C148 C145 117.2(10) . . ?
F34 C148 C145 115.9(10) . . ?
C242 C241 C246 115.6(6) . . ?
C242 C241 B2 122.0(5) . . ?
C246 C241 B2 122.3(5) . . ?
C243 C242 C241 122.4(8) . . ?
C243 C242 H242 118.8 . . ?
C241 C242 H242 118.8 . . ?
C244 C243 C242 120.7(7) . . ?
C244 C243 C247 121.7(7) . . ?
C242 C243 C247 117.6(6) . . ?
C245 C244 C243 118.3(7) . . ?
C245 C244 H244 120.8 . . ?
C243 C244 H244 120.8 . . ?
C244 C245 C246 121.1(7) . . ?
C244 C245 C248 117.3(7) . . ?
C246 C245 C248 121.6(6) . . ?
C245 C246 C241 121.9(8) . . ?
C245 C246 H246 119.0 . . ?
C241 C246 H246 119.0 . . ?
F33A C247 F31A 105.5(7) . . ?
F33A C247 F32A 106.1(7) . . ?
F31A C247 F32A 102.4(7) . . ?
F33A C247 C243 113.5(6) . . ?
F31A C247 C243 112.5(6) . . ?
F32A C247 C243 115.7(6) . . ?
F34A C248 F36A 109.0(7) . . ?
F34A C248 F35A 105.1(6) . . ?
F36A C248 F35A 107.5(8) . . ?
F34A C248 C245 113.1(7) . . ?
F36A C248 C245 110.1(6) . . ?
F35A C248 C245 111.8(6) . . ?
C154 C149 C150 115.8(3) . . ?
C154 C149 B2 122.5(3) . . ?
C150 C149 B2 120.8(3) . . ?
C151 C150 C149 122.4(3) . . ?
C151 C150 H150 118.8 . . ?
C149 C150 H150 118.8 . . ?
C150 C151 C152 120.3(3) . . ?
C150 C151 C155 120.4(3) . . ?
C152 C151 C155 119.2(3) . . ?
C153 C152 C151 118.6(3) . . ?
C153 C152 H152 120.7 . . ?
C151 C152 H152 120.7 . . ?
C152 C153 C154 120.6(3) . . ?
C152 C153 C156 119.9(3) . . ?
C154 C153 C156 119.4(3) . . ?
C149 C154 C153 122.2(3) . . ?
C149 C154 H154 118.9 . . ?
C153 C154 H154 118.9 . . ?
F39A C155 F37A 113.6(7) . . ?
F39 C155 F37 109.1(5) . . ?
F39 C155 F38 105.3(5) . . ?
F37 C155 F38 100.6(4) . . ?
F39A C155 F38A 103.6(7) . . ?
F37A C155 F38A 103.5(6) . . ?
F39A C155 C151 114.4(5) . . ?
F39 C155 C151 114.0(4) . . ?
F37A C155 C151 112.8(5) . . ?
F37 C155 C151 115.0(3) . . ?
F38 C155 C151 111.6(3) . . ?
F38A C155 C151 107.7(4) . . ?
F40 C156 F42 108.8(5) . . ?
F40A C156 F42A 107.7(8) . . ?
F40A C156 F41A 104.4(7) . . ?
F42A C156 F41A 103.2(7) . . ?
F40 C156 F41 104.3(4) . . ?
F42 C156 F41 105.0(4) . . ?
F40A C156 C153 116.1(5) . . ?
F40 C156 C153 114.1(3) . . ?
F42 C156 C153 112.4(4) . . ?
F42A C156 C153 113.3(5) . . ?
F41A C156 C153 110.9(5) . . ?
F41 C156 C153 111.6(3) . . ?
C162 C157 C158 116.1(10) . . ?
C162 C157 B2 122.3(7) . . ?
C158 C157 B2 120.7(7) . . ?
C159 C158 C157 122.4(11) . . ?
C159 C158 H158 118.8 . . ?
C157 C158 H158 118.8 . . ?
C158 C159 C160 120.2(11) . . ?
C158 C159 C163 120.3(10) . . ?
C160 C159 C163 119.4(11) . . ?
C161 C160 C159 118.4(11) . . ?
C161 C160 H160 120.8 . . ?
C159 C160 H160 120.8 . . ?
C160 C161 C162 121.1(10) . . ?
C160 C161 C164 120.4(11) . . ?
C162 C161 C164 118.4(10) . . ?
C161 C162 C157 121.8(11) . . ?
C161 C162 H162 119.1 . . ?
C157 C162 H162 119.1 . . ?
F45 C163 F44 105.0(10) . . ?
F45 C163 F43 115.6(11) . . ?
F44 C163 F43 100.4(10) . . ?
F45 C163 C159 111.2(9) . . ?
F44 C163 C159 111.8(8) . . ?
F43 C163 C159 112.2(11) . . ?
F48 C164 F46 109.1(13) . . ?
F48 C164 F47 100.9(11) . . ?
F46 C164 F47 102.4(9) . . ?
F48 C164 C161 117.9(15) . . ?
F46 C164 C161 115.5(10) . . ?
F47 C164 C161 108.9(8) . . ?
C258 C257 C262 114.9(12) . . ?
C258 C257 B2 123.2(8) . . ?
C262 C257 B2 120.6(8) . . ?
C259 C258 C257 122.4(13) . . ?
C259 C258 H258 118.8 . . ?
C257 C258 H258 118.8 . . ?
C260 C259 C258 121.8(12) . . ?
C260 C259 C263 120.5(12) . . ?
C258 C259 C263 117.7(11) . . ?
C261 C260 C259 117.0(12) . . ?
C261 C260 H260 121.5 . . ?
C259 C260 H260 121.5 . . ?
C260 C261 C262 120.9(12) . . ?
C260 C261 C264 119.0(12) . . ?
C262 C261 C264 120.1(11) . . ?
C261 C262 C257 123.0(13) . . ?
C261 C262 H262 118.5 . . ?
C257 C262 H262 118.5 . . ?
F45A C263 F43A 101.3(10) . . ?
F45A C263 F44A 112.3(12) . . ?
F43A C263 F44A 103.3(11) . . ?
F45A C263 C259 109.2(9) . . ?
F43A C263 C259 116.0(11) . . ?
F44A C263 C259 114.0(11) . . ?
F46A C264 F47A 106.0(13) . . ?
F46A C264 F48A 111.5(13) . . ?
F47A C264 F48A 106.4(10) . . ?
F46A C264 C261 109.4(16) . . ?
F47A C264 C261 110.5(10) . . ?
F48A C264 C261 112.8(9) . . ?
C109 B1 C101 104.3(3) . . ?
C109 B1 C201 104.3(3) . . ?
C109 B1 C225 113.6(3) . . ?
C201 B1 C225 112.3(3) . . ?
C109 B1 C125 113.6(3) . . ?
C101 B1 C125 112.3(3) . . ?
C109 B1 C117 109.7(3) . . ?
C101 B1 C117 113.5(3) . . ?
C125 B1 C117 103.6(2) . . ?
C109 B1 C217 109.7(3) . . ?
C201 B1 C217 113.5(3) . . ?
C225 B1 C217 103.6(2) . . ?
C157 B2 C141 114.7(3) . . ?
C257 B2 C241 114.7(3) . . ?
C257 B2 C133 112.2(3) . . ?
C157 B2 C133 112.2(3) . . ?
C141 B2 C133 104.2(2) . . ?
C241 B2 C133 104.2(2) . . ?
C257 B2 C149 100.7(2) . . ?
C157 B2 C149 100.7(2) . . ?
C141 B2 C149 111.4(3) . . ?
C241 B2 C149 111.4(3) . . ?
C133 B2 C149 114.0(3) . . ?
F1_1 C1_1 C6_1 120.2 . . ?
F1_1 C1_1 C2_1 119.2 . . ?
C6_1 C1_1 C2_1 120.6 . . ?
F2_1 C2_1 C3_1 120.2 . . ?
F2_1 C2_1 C1_1 119.2 . . ?
C3_1 C2_1 C1_1 120.6 . . ?
C2_1 C3_1 C4_1 119.1 . . ?
C2_1 C3_1 H3_1 120.4 . . ?
C4_1 C3_1 H3_1 120.4 . . ?
C5_1 C4_1 C3_1 120.3 . . ?
C5_1 C4_1 H4_1 119.9 . . ?
C3_1 C4_1 H4_1 119.9 . . ?
C4_1 C5_1 C6_1 120.3 . . ?
C4_1 C5_1 H5_1 119.9 . . ?
C6_1 C5_1 H5_1 119.9 . . ?
C1_1 C6_1 C5_1 119.1 . . ?
C1_1 C6_1 H6_1 120.4 . . ?
C5_1 C6_1 H6_1 120.4 . . ?
F1_2 C1_2 C6_2 120.2 . . ?
F1_2 C1_2 C2_2 119.2 . . ?
C6_2 C1_2 C2_2 120.6 . . ?
F2_2 C2_2 C3_2 120.2 . . ?
F2_2 C2_2 C1_2 119.2 . . ?
C3_2 C2_2 C1_2 120.6 . . ?
C2_2 C3_2 C4_2 119.1 . . ?
C2_2 C3_2 H3_2 120.4 . . ?
C4_2 C3_2 H3_2 120.4 . . ?
C5_2 C4_2 C3_2 120.3 . . ?
C5_2 C4_2 H4_2 119.9 . . ?
C3_2 C4_2 H4_2 119.9 . . ?
C4_2 C5_2 C6_2 120.3 . . ?
C4_2 C5_2 H5_2 119.9 . . ?
C6_2 C5_2 H5_2 119.9 . . ?
C1_2 C6_2 C5_2 119.1 . . ?
C1_2 C6_2 H6_2 120.4 . . ?
C5_2 C6_2 H6_2 120.4 . . ?

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
N2 Ga1 N1 C2 -1.1(3) . . . . ?
Ni1 Ga1 N1 C2 178.5(2) . . . . ?
Ga2 Ga1 N1 C2 -133.1(3) . . . . ?
Ga4 Ga1 N1 C2 131.7(3) . . . . ?
N1 Ga1 N2 C4 0.1(3) . . . . ?
Ni1 Ga1 N2 C4 -179.3(2) . . . . ?
Ga2 Ga1 N2 C4 107.5(3) . . . . ?
Ga4 Ga1 N2 C4 -107.2(3) . . . . ?
Ga1 N1 C2 C3 1.9(5) . . . . ?
Ga1 N1 C2 C1 -177.8(2) . . . . ?
N1 C2 C3 C4 -1.7(5) . . . . ?
C1 C2 C3 C4 178.0(3) . . . . ?
Ga1 N2 C4 C3 -0.1(5) . . . . ?
Ga1 N2 C4 C5 -179.5(2) . . . . ?
C2 C3 C4 N2 0.8(6) . . . . ?
C2 C3 C4 C5 -179.8(3) . . . . ?
N2 C4 C5 C6 67.9(4) . . . . ?
C3 C4 C5 C6 -111.6(4) . . . . ?
N2 C4 C5 C9 -44.6(4) . . . . ?
C3 C4 C5 C9 135.9(3) . . . . ?
N2 C4 C5 C10 -168.2(3) . . . . ?
C3 C4 C5 C10 12.3(5) . . . . ?
C9 C5 C6 C7 -2.5(4) . . . . ?
C4 C5 C6 C7 -120.6(3) . . . . ?
C10 C5 C6 C7 113.2(3) . . . . ?
C9 C5 C6 C11 -177.0(3) . . . . ?
C4 C5 C6 C11 64.9(4) . . . . ?
C10 C5 C6 C11 -61.3(4) . . . . ?
C11 C6 C7 C8 175.4(4) . . . . ?
C5 C6 C7 C8 1.5(4) . . . . ?
C11 C6 C7 C12 -2.7(7) . . . . ?
C5 C6 C7 C12 -176.6(4) . . . . ?
C6 C7 C8 C9 0.2(5) . . . . ?
C12 C7 C8 C9 178.4(4) . . . . ?
C6 C7 C8 C13 -176.1(4) . . . . ?
C12 C7 C8 C13 2.2(6) . . . . ?
C7 C8 C9 C14 -177.6(4) . . . . ?
C13 C8 C9 C14 -1.5(7) . . . . ?
C7 C8 C9 C5 -1.8(4) . . . . ?
C13 C8 C9 C5 174.2(4) . . . . ?
C6 C5 C9 C8 2.6(4) . . . . ?
C4 C5 C9 C8 119.9(3) . . . . ?
C10 C5 C9 C8 -113.7(4) . . . . ?
C6 C5 C9 C14 178.8(3) . . . . ?
C4 C5 C9 C14 -64.0(4) . . . . ?
C10 C5 C9 C14 62.4(5) . . . . ?
C19 C15 C16 C17 -0.8(4) . . . . ?
C20 C15 C16 C17 173.6(3) . . . . ?
Ga2 C15 C16 C17 -63.8(2) . . . . ?
C19 C15 C16 C21 -174.7(4) . . . . ?
C20 C15 C16 C21 -0.3(6) . . . . ?
Ga2 C15 C16 C21 122.3(4) . . . . ?
C19 C15 C16 Ga2 63.0(2) . . . . ?
C20 C15 C16 Ga2 -122.6(3) . . . . ?
C15 C16 C17 C18 0.9(4) . . . . ?
C21 C16 C17 C18 174.8(4) . . . . ?
Ga2 C16 C17 C18 -66.3(2) . . . . ?
C15 C16 C17 C22 -172.5(3) . . . . ?
C21 C16 C17 C22 1.4(6) . . . . ?
Ga2 C16 C17 C22 120.3(4) . . . . ?
C15 C16 C17 Ga2 67.2(2) . . . . ?
C21 C16 C17 Ga2 -118.9(4) . . . . ?
C16 C17 C18 C19 -0.6(4) . . . . ?
C22 C17 C18 C19 172.6(3) . . . . ?
Ga2 C17 C18 C19 -64.7(2) . . . . ?
C16 C17 C18 C23 -177.0(4) . . . . ?
C22 C17 C18 C23 -3.8(6) . . . . ?
Ga2 C17 C18 C23 118.9(4) . . . . ?
C16 C17 C18 Ga2 64.1(2) . . . . ?
C22 C17 C18 Ga2 -122.6(4) . . . . ?
C16 C15 C19 C18 0.4(4) . . . . ?
C20 C15 C19 C18 -174.0(3) . . . . ?
Ga2 C15 C19 C18 59.4(2) . . . . ?
C16 C15 C19 C24 177.4(3) . . . . ?
C20 C15 C19 C24 3.0(6) . . . . ?
Ga2 C15 C19 C24 -123.5(4) . . . . ?
C16 C15 C19 Ga2 -59.0(2) . . . . ?
C20 C15 C19 Ga2 126.5(3) . . . . ?
C17 C18 C19 C15 0.2(4) . . . . ?
C23 C18 C19 C15 176.5(4) . . . . ?
Ga2 C18 C19 C15 -60.3(2) . . . . ?
C17 C18 C19 C24 -176.9(3) . . . . ?
C23 C18 C19 C24 -0.6(6) . . . . ?
Ga2 C18 C19 C24 122.6(3) . . . . ?
C17 C18 C19 Ga2 60.5(2) . . . . ?
C23 C18 C19 Ga2 -123.2(4) . . . . ?
C29 C25 C26 C27 -1.5(4) . . . . ?
C30 C25 C26 C27 175.2(4) . . . . ?
Ga3 C25 C26 C27 -63.7(2) . . . . ?
C29 C25 C26 C31 -179.5(4) . . . . ?
C30 C25 C26 C31 -2.9(6) . . . . ?
Ga3 C25 C26 C31 118.3(4) . . . . ?
C29 C25 C26 Ga3 62.2(3) . . . . ?
C30 C25 C26 Ga3 -121.1(4) . . . . ?
C25 C26 C27 C28 1.7(4) . . . . ?
C31 C26 C27 C28 179.8(4) . . . . ?
Ga3 C26 C27 C28 -62.1(2) . . . . ?
C25 C26 C27 C32 -173.0(3) . . . . ?
C31 C26 C27 C32 5.1(6) . . . . ?
Ga3 C26 C27 C32 123.1(4) . . . . ?
C25 C26 C27 Ga3 63.9(3) . . . . ?
C31 C26 C27 Ga3 -118.1(4) . . . . ?
C26 C27 C28 C29 -1.3(4) . . . . ?
C32 C27 C28 C29 173.3(4) . . . . ?
Ga3 C27 C28 C29 -63.3(2) . . . . ?
C26 C27 C28 C33 -175.6(4) . . . . ?
C32 C27 C28 C33 -1.0(6) . . . . ?
Ga3 C27 C28 C33 122.4(4) . . . . ?
C26 C27 C28 Ga3 61.9(2) . . . . ?
C32 C27 C28 Ga3 -123.4(4) . . . . ?
C26 C25 C29 C28 0.7(4) . . . . ?
C30 C25 C29 C28 -175.9(4) . . . . ?
Ga3 C25 C29 C28 62.6(3) . . . . ?
C26 C25 C29 C34 175.2(4) . . . . ?
C30 C25 C29 C34 -1.4(7) . . . . ?
Ga3 C25 C29 C34 -122.9(4) . . . . ?
C26 C25 C29 Ga3 -61.9(3) . . . . ?
C30 C25 C29 Ga3 121.5(4) . . . . ?
C27 C28 C29 C25 0.4(4) . . . . ?
C33 C28 C29 C25 174.8(4) . . . . ?
Ga3 C28 C29 C25 -62.9(3) . . . . ?
C27 C28 C29 C34 -174.3(4) . . . . ?
C33 C28 C29 C34 0.1(6) . . . . ?
Ga3 C28 C29 C34 122.4(4) . . . . ?
C27 C28 C29 Ga3 63.3(2) . . . . ?
C33 C28 C29 Ga3 -122.3(4) . . . . ?
C39 C35 C36 C37 0.1(8) . . . . ?
C40 C35 C36 C37 171.8(7) . . . . ?
Ga4 C35 C36 C37 -62.7(6) . . . . ?
C39 C35 C36 C41 -172.6(7) . . . . ?
C40 C35 C36 C41 -0.9(11) . . . . ?
Ga4 C35 C36 C41 124.6(8) . . . . ?
C39 C35 C36 Ga4 62.9(4) . . . . ?
C40 C35 C36 Ga4 -125.4(6) . . . . ?
C35 C36 C37 C38 0.9(9) . . . . ?
C41 C36 C37 C38 173.2(8) . . . . ?
Ga4 C36 C37 C38 -60.7(6) . . . . ?
C35 C36 C37 C42 -179.0(7) . . . . ?
C41 C36 C37 C42 -6.7(15) . . . . ?
Ga4 C36 C37 C42 119.4(9) . . . . ?
C35 C36 C37 Ga4 61.6(5) . . . . ?
C41 C36 C37 Ga4 -126.1(9) . . . . ?
C36 C37 C38 C39 -1.6(9) . . . . ?
C42 C37 C38 C39 178.3(7) . . . . ?
Ga4 C37 C38 C39 -63.9(4) . . . . ?
C36 C37 C38 C43 -175.8(7) . . . . ?
C42 C37 C38 C43 4.1(12) . . . . ?
Ga4 C37 C38 C43 121.9(7) . . . . ?
C36 C37 C38 Ga4 62.3(6) . . . . ?
C42 C37 C38 Ga4 -117.8(8) . . . . ?
C37 C38 C39 C35 1.6(7) . . . . ?
C43 C38 C39 C35 176.0(6) . . . . ?
Ga4 C38 C39 C35 -64.0(4) . . . . ?
C37 C38 C39 C44 -171.2(6) . . . . ?
C43 C38 C39 C44 3.1(10) . . . . ?
Ga4 C38 C39 C44 123.2(6) . . . . ?
C37 C38 C39 Ga4 65.6(5) . . . . ?
C43 C38 C39 Ga4 -120.1(6) . . . . ?
C36 C35 C39 C38 -1.1(7) . . . . ?
C40 C35 C39 C38 -172.8(6) . . . . ?
Ga4 C35 C39 C38 63.7(4) . . . . ?
C36 C35 C39 C44 171.9(6) . . . . ?
C40 C35 C39 C44 0.2(9) . . . . ?
Ga4 C35 C39 C44 -123.3(6) . . . . ?
C36 C35 C39 Ga4 -64.8(5) . . . . ?
C40 C35 C39 Ga4 123.5(6) . . . . ?
C39A C35A C36A C37A -1(3) . . . . ?
C40A C35A C36A C37A 178(2) . . . . ?
Ga4 C35A C36A C37A -65.1(19) . . . . ?
C39A C35A C36A C41A 180(2) . . . . ?
C40A C35A C36A C41A -2(4) . . . . ?
Ga4 C35A C36A C41A 115(3) . . . . ?
C39A C35A C36A Ga4 64.6(14) . . . . ?
C40A C35A C36A Ga4 -116.8(19) . . . . ?
C35A C36A C37A C38A -2(3) . . . . ?
C41A C36A C37A C38A 178(2) . . . . ?
Ga4 C36A C37A C38A -62.3(17) . . . . ?
C35A C36A C37A C42A -173(2) . . . . ?
C41A C36A C37A C42A 7(4) . . . . ?
Ga4 C36A C37A C42A 127(2) . . . . ?
C35A C36A C37A Ga4 60.0(17) . . . . ?
C41A C36A C37A Ga4 -120(3) . . . . ?
C36A C37A C38A C39A 4(3) . . . . ?
C42A C37A C38A C39A 176(2) . . . . ?
Ga4 C37A C38A C39A -55.5(13) . . . . ?
C36A C37A C38A C43A -171(2) . . . . ?
C42A C37A C38A C43A 1(4) . . . . ?
Ga4 C37A C38A C43A 129.6(19) . . . . ?
C36A C37A C38A Ga4 59.8(19) . . . . ?
C42A C37A C38A Ga4 -129(2) . . . . ?
C37A C38A C39A C35A -5(2) . . . . ?
C43A C38A C39A C35A 170.7(16) . . . . ?
Ga4 C38A C39A C35A -63.9(13) . . . . ?
C37A C38A C39A C44A -170(2) . . . . ?
C43A C38A C39A C44A 6(3) . . . . ?
Ga4 C38A C39A C44A 131(2) . . . . ?
C37A C38A C39A Ga4 59.3(16) . . . . ?
C43A C38A C39A Ga4 -125.4(16) . . . . ?
C36A C35A C39A C38A 3(2) . . . . ?
C40A C35A C39A C38A -175.4(19) . . . . ?
Ga4 C35A C39A C38A 69.5(13) . . . . ?
C36A C35A C39A C44A 170.1(18) . . . . ?
C40A C35A C39A C44A -8(3) . . . . ?
Ga4 C35A C39A C44A -123.4(16) . . . . ?
C36A C35A C39A Ga4 -66.4(16) . . . . ?
C40A C35A C39A Ga4 115(2) . . . . ?
C49 C45 C46 C47 0.0(4) . . . . ?
C50 C45 C46 C47 175.2(4) . . . . ?
Ga5 C45 C46 C47 -63.3(2) . . . . ?
C49 C45 C46 C51 -173.7(4) . . . . ?
C50 C45 C46 C51 1.5(6) . . . . ?
Ga5 C45 C46 C51 123.0(4) . . . . ?
C49 C45 C46 Ga5 63.3(3) . . . . ?
C50 C45 C46 Ga5 -121.5(4) . . . . ?
C45 C46 C47 C48 0.3(4) . . . . ?
C51 C46 C47 C48 174.0(4) . . . . ?
Ga5 C46 C47 C48 -63.4(2) . . . . ?
C45 C46 C47 C52 -172.3(4) . . . . ?
C51 C46 C47 C52 1.4(6) . . . . ?
Ga5 C46 C47 C52 124.0(4) . . . . ?
C45 C46 C47 Ga5 63.6(2) . . . . ?
C51 C46 C47 Ga5 -122.6(4) . . . . ?
C46 C47 C48 C49 -0.4(4) . . . . ?
C52 C47 C48 C49 172.1(4) . . . . ?
Ga5 C47 C48 C49 -64.0(2) . . . . ?
C46 C47 C48 C53 -176.7(4) . . . . ?
C52 C47 C48 C53 -4.2(6) . . . . ?
Ga5 C47 C48 C53 119.7(4) . . . . ?
C46 C47 C48 Ga5 63.6(2) . . . . ?
C52 C47 C48 Ga5 -123.9(4) . . . . ?
C46 C45 C49 C48 -0.3(4) . . . . ?
C50 C45 C49 C48 -175.5(4) . . . . ?
Ga5 C45 C49 C48 62.7(2) . . . . ?
C46 C45 C49 C54 177.1(4) . . . . ?
C50 C45 C49 C54 1.9(6) . . . . ?
Ga5 C45 C49 C54 -119.9(4) . . . . ?
C46 C45 C49 Ga5 -63.0(3) . . . . ?
C50 C45 C49 Ga5 121.8(4) . . . . ?
C47 C48 C49 C45 0.4(4) . . . . ?
C53 C48 C49 C45 176.7(4) . . . . ?
Ga5 C48 C49 C45 -63.1(2) . . . . ?
C47 C48 C49 C54 -177.0(3) . . . . ?
C53 C48 C49 C54 -0.7(6) . . . . ?
Ga5 C48 C49 C54 119.5(4) . . . . ?
C47 C48 C49 Ga5 63.6(2) . . . . ?
C53 C48 C49 Ga5 -120.2(4) . . . . ?
C106 C101 C102 C103 -5.6(19) . . . . ?
B1 C101 C102 C103 -177.1(11) . . . . ?
C101 C102 C103 C104 3(2) . . . . ?
C101 C102 C103 C107 -174.8(14) . . . . ?
C102 C103 C104 C105 0.6(17) . . . . ?
C107 C103 C104 C105 178.4(10) . . . . ?
C103 C104 C105 C106 -1.0(13) . . . . ?
C103 C104 C105 C108 -179.6(9) . . . . ?
C104 C105 C106 C101 -2.1(14) . . . . ?
C108 C105 C106 C101 176.6(9) . . . . ?
C102 C101 C106 C105 5.1(14) . . . . ?
B1 C101 C106 C105 176.2(6) . . . . ?
C104 C103 C107 F3 -104.2(11) . . . . ?
C102 C103 C107 F3 73.6(14) . . . . ?
C104 C103 C107 F1 139.6(10) . . . . ?
C102 C103 C107 F1 -42.6(15) . . . . ?
C104 C103 C107 F2 16.6(14) . . . . ?
C102 C103 C107 F2 -165.6(12) . . . . ?
C104 C105 C108 F5 63.6(9) . . . . ?
C106 C105 C108 F5 -115.1(9) . . . . ?
C104 C105 C108 F4 -173.4(8) . . . . ?
C106 C105 C108 F4 7.9(11) . . . . ?
C104 C105 C108 F6 -54.1(9) . . . . ?
C106 C105 C108 F6 127.2(8) . . . . ?
C206 C201 C202 C203 9(6) . . . . ?
B1 C201 C202 C203 -175(3) . . . . ?
C201 C202 C203 C204 -7(6) . . . . ?
C201 C202 C203 C207 171(4) . . . . ?
C202 C203 C204 C205 2(5) . . . . ?
C207 C203 C204 C205 -176(3) . . . . ?
C203 C204 C205 C206 1(4) . . . . ?
C203 C204 C205 C208 -179(3) . . . . ?
C204 C205 C206 C201 2(4) . . . . ?
C208 C205 C206 C201 -179(3) . . . . ?
C202 C201 C206 C205 -6(4) . . . . ?
B1 C201 C206 C205 178(2) . . . . ?
C204 C203 C207 F1A -50(4) . . . . ?
C202 C203 C207 F1A 132(3) . . . . ?
C204 C203 C207 F3A 74(4) . . . . ?
C202 C203 C207 F3A -104(3) . . . . ?
C204 C203 C207 F2A -166(3) . . . . ?
C202 C203 C207 F2A 16(4) . . . . ?
C204 C205 C208 F6A 110(2) . . . . ?
C206 C205 C208 F6A -70(3) . . . . ?
C204 C205 C208 F4A -13(3) . . . . ?
C206 C205 C208 F4A 167(2) . . . . ?
C204 C205 C208 F5A -133(2) . . . . ?
C206 C205 C208 F5A 48(3) . . . . ?
C114 C109 C110 C111 -2.3(5) . . . . ?
B1 C109 C110 C111 -178.0(3) . . . . ?
C109 C110 C111 C112 1.0(5) . . . . ?
C109 C110 C111 C115 -177.7(3) . . . . ?
C110 C111 C112 C113 1.0(5) . . . . ?
C115 C111 C112 C113 179.7(3) . . . . ?
C111 C112 C113 C114 -1.5(5) . . . . ?
C111 C112 C113 C116 178.3(3) . . . . ?
C110 C109 C114 C113 1.7(4) . . . . ?
B1 C109 C114 C113 177.3(3) . . . . ?
C112 C113 C114 C109 0.1(5) . . . . ?
C116 C113 C114 C109 -179.7(3) . . . . ?
C110 C111 C115 F8A 6.5(10) . . . . ?
C112 C111 C115 F8A -172.2(10) . . . . ?
C110 C111 C115 F8 -133.2(12) . . . . ?
C112 C111 C115 F8 48.0(12) . . . . ?
C110 C111 C115 F9 98.9(12) . . . . ?
C112 C111 C115 F9 -79.9(12) . . . . ?
C110 C111 C115 F7A 132.0(8) . . . . ?
C112 C111 C115 F7A -46.8(9) . . . . ?
C110 C111 C115 F9A -117.5(8) . . . . ?
C112 C111 C115 F9A 63.8(9) . . . . ?
C110 C111 C115 F7 -12.9(9) . . . . ?
C112 C111 C115 F7 168.3(8) . . . . ?
C112 C113 C116 F10A 0.7(18) . . . . ?
C114 C113 C116 F10A -179.4(17) . . . . ?
C112 C113 C116 F12 -85.4(8) . . . . ?
C114 C113 C116 F12 94.5(8) . . . . ?
C112 C113 C116 F10 150.6(7) . . . . ?
C114 C113 C116 F10 -29.5(7) . . . . ?
C112 C113 C116 F12A 131.6(12) . . . . ?
C114 C113 C116 F12A -48.6(12) . . . . ?
C112 C113 C116 F11 33.3(6) . . . . ?
C114 C113 C116 F11 -146.8(6) . . . . ?
C112 C113 C116 F11A -116.8(13) . . . . ?
C114 C113 C116 F11A 63.1(13) . . . . ?
C122 C117 C118 C119 0.0(3) . . . . ?
B1 C117 C118 C119 180.0(3) . . . . ?
C117 C118 C119 C120 0.1(3) . . . . ?
C117 C118 C119 C123 179.7(3) . . . . ?
C118 C119 C120 C121 -0.3(6) . . . . ?
C123 C119 C120 C121 -179.8(4) . . . . ?
C119 C120 C121 C122 0.3(8) . . . . ?
C119 C120 C121 C124 -179.8(4) . . . . ?
C120 C121 C122 C117 -0.2(8) . . . . ?
C124 C121 C122 C117 179.9(4) . . . . ?
C118 C117 C122 C121 0.0(6) . . . . ?
B1 C117 C122 C121 -180.0(5) . . . . ?
C120 C119 C123 F15 -90.3(9) . . . . ?
C118 C119 C123 F15 90.1(9) . . . . ?
C120 C119 C123 F13 149.7(8) . . . . ?
C118 C119 C123 F13 -29.8(8) . . . . ?
C120 C119 C123 F14 30.1(9) . . . . ?
C118 C119 C123 F14 -149.4(9) . . . . ?
C120 C121 C124 F17 -117.9(11) . . . . ?
C122 C121 C124 F17 62.0(11) . . . . ?
C120 C121 C124 F16 1.8(11) . . . . ?
C122 C121 C124 F16 -178.3(10) . . . . ?
C120 C121 C124 F18 123.6(10) . . . . ?
C122 C121 C124 F18 -56.5(10) . . . . ?
C222 C217 C218 C219 0.0(3) . . . . ?
B1 C217 C218 C219 176.5(4) . . . . ?
C217 C218 C219 C220 0.1(3) . . . . ?
C217 C218 C219 C223 179.7(3) . . . . ?
C218 C219 C220 C221 -0.2(6) . . . . ?
C223 C219 C220 C221 -179.8(5) . . . . ?
C219 C220 C221 C222 0.2(8) . . . . ?
C219 C220 C221 C224 -179.9(5) . . . . ?
C220 C221 C222 C217 -0.2(9) . . . . ?
C224 C221 C222 C217 179.9(5) . . . . ?
C218 C217 C222 C221 0.1(6) . . . . ?
B1 C217 C222 C221 -176.5(5) . . . . ?
C220 C219 C223 F14A -62.6(11) . . . . ?
C218 C219 C223 F14A 117.7(10) . . . . ?
C220 C219 C223 F15A 178.1(10) . . . . ?
C218 C219 C223 F15A -1.5(10) . . . . ?
C220 C219 C223 F13A 56.2(13) . . . . ?
C218 C219 C223 F13A -123.5(13) . . . . ?
C220 C221 C224 F18A -81.8(12) . . . . ?
C222 C221 C224 F18A 98.1(12) . . . . ?
C220 C221 C224 F16A 157.7(12) . . . . ?
C222 C221 C224 F16A -22.4(13) . . . . ?
C220 C221 C224 F17A 36.4(12) . . . . ?
C222 C221 C224 F17A -143.7(11) . . . . ?
C130 C125 C126 C127 0.3(3) . . . . ?
B1 C125 C126 C127 170.1(3) . . . . ?
C125 C126 C127 C128 -0.7(3) . . . . ?
C125 C126 C127 C131 179.5(3) . . . . ?
C126 C127 C128 C129 1.4(6) . . . . ?
C131 C127 C128 C129 -178.9(4) . . . . ?
C127 C128 C129 C130 -1.7(8) . . . . ?
C127 C128 C129 C132 178.7(4) . . . . ?
C128 C129 C130 C125 1.4(8) . . . . ?
C132 C129 C130 C125 -179.1(5) . . . . ?
C126 C125 C130 C129 -0.6(6) . . . . ?
B1 C125 C130 C129 -170.6(5) . . . . ?
C128 C127 C131 F21 -44.9(8) . . . . ?
C126 C127 C131 F21 134.9(8) . . . . ?
C128 C127 C131 F19 -168.7(8) . . . . ?
C126 C127 C131 F19 11.0(8) . . . . ?
C128 C127 C131 F20 73.2(8) . . . . ?
C126 C127 C131 F20 -107.1(8) . . . . ?
C128 C129 C132 F24 152.0(9) . . . . ?
C130 C129 C132 F24 -27.5(10) . . . . ?
C128 C129 C132 F23 -87.2(11) . . . . ?
C130 C129 C132 F23 93.2(11) . . . . ?
C128 C129 C132 F22 29.5(11) . . . . ?
C130 C129 C132 F22 -150.0(10) . . . . ?
C230 C225 C226 C227 0.3(3) . . . . ?
B1 C225 C226 C227 176.6(3) . . . . ?
C225 C226 C227 C228 1.1(3) . . . . ?
C225 C226 C227 C231 -179.6(3) . . . . ?
C226 C227 C228 C229 -2.3(6) . . . . ?
C231 C227 C228 C229 178.5(4) . . . . ?
C227 C228 C229 C230 2.0(8) . . . . ?
C227 C228 C229 C232 -178.6(5) . . . . ?
C228 C229 C230 C225 -0.7(9) . . . . ?
C232 C229 C230 C225 180.0(5) . . . . ?
C226 C225 C230 C229 -0.5(6) . . . . ?
B1 C225 C230 C229 -176.7(5) . . . . ?
C228 C227 C231 F21A 106.5(10) . . . . ?
C226 C227 C231 F21A -72.8(10) . . . . ?
C228 C227 C231 F19A -21.6(9) . . . . ?
C226 C227 C231 F19A 159.2(9) . . . . ?
C228 C227 C231 F20A -138.0(9) . . . . ?
C226 C227 C231 F20A 42.7(9) . . . . ?
C228 C229 C232 F22A -157.4(11) . . . . ?
C230 C229 C232 F22A 21.9(12) . . . . ?
C228 C229 C232 F24A -38.2(11) . . . . ?
C230 C229 C232 F24A 141.2(10) . . . . ?
C228 C229 C232 F23A 81.2(11) . . . . ?
C230 C229 C232 F23A -99.5(11) . . . . ?
C138 C133 C134 C135 1.4(4) . . . . ?
B2 C133 C134 C135 175.3(3) . . . . ?
C133 C134 C135 C136 0.5(5) . . . . ?
C133 C134 C135 C139 -178.0(3) . . . . ?
C134 C135 C136 C137 -1.6(5) . . . . ?
C139 C135 C136 C137 176.9(3) . . . . ?
C135 C136 C137 C138 0.9(5) . . . . ?
C135 C136 C137 C140 -178.0(3) . . . . ?
C134 C133 C138 C137 -2.1(4) . . . . ?
B2 C133 C138 C137 -175.7(3) . . . . ?
C136 C137 C138 C133 1.0(5) . . . . ?
C140 C137 C138 C133 179.9(3) . . . . ?
C134 C135 C139 F25 106.8(4) . . . . ?
C136 C135 C139 F25 -71.7(4) . . . . ?
C134 C135 C139 F26 -12.7(5) . . . . ?
C136 C135 C139 F26 168.8(3) . . . . ?
C134 C135 C139 F27 -133.0(3) . . . . ?
C136 C135 C139 F27 48.5(4) . . . . ?
C136 C137 C140 F28 -142.0(3) . . . . ?
C138 C137 C140 F28 39.1(5) . . . . ?
C136 C137 C140 F30 -20.1(5) . . . . ?
C138 C137 C140 F30 161.0(3) . . . . ?
C136 C137 C140 F29 99.3(4) . . . . ?
C138 C137 C140 F29 -79.6(4) . . . . ?
C146 C141 C142 C143 -0.2(3) . . . . ?
B2 C141 C142 C143 171.7(3) . . . . ?
C141 C142 C143 C144 0.1(3) . . . . ?
C141 C142 C143 C147 -180.0(3) . . . . ?
C142 C143 C144 C145 0.1(6) . . . . ?
C147 C143 C144 C145 -179.8(5) . . . . ?
C143 C144 C145 C146 -0.2(8) . . . . ?
C143 C144 C145 C148 -179.2(5) . . . . ?
C142 C141 C146 C145 0.2(6) . . . . ?
B2 C141 C146 C145 -170.9(5) . . . . ?
C144 C145 C146 C141 0.0(9) . . . . ?
C148 C145 C146 C141 179.2(5) . . . . ?
C144 C143 C147 F33 -128.9(11) . . . . ?
C142 C143 C147 F33 51.1(11) . . . . ?
C144 C143 C147 F32 -1.5(11) . . . . ?
C142 C143 C147 F32 178.6(11) . . . . ?
C144 C143 C147 F31 116.5(10) . . . . ?
C142 C143 C147 F31 -63.4(10) . . . . ?
C144 C145 C148 F35 13.1(12) . . . . ?
C146 C145 C148 F35 -166.0(11) . . . . ?
C144 C145 C148 F36 -111.2(12) . . . . ?
C146 C145 C148 F36 69.7(12) . . . . ?
C144 C145 C148 F34 134.1(11) . . . . ?
C146 C145 C148 F34 -45.0(12) . . . . ?
C246 C241 C242 C243 -0.3(2) . . . . ?
B2 C241 C242 C243 175.0(3) . . . . ?
C241 C242 C243 C244 0.9(2) . . . . ?
C241 C242 C243 C247 -179.7(2) . . . . ?
C242 C243 C244 C245 -1.4(5) . . . . ?
C247 C243 C244 C245 179.2(4) . . . . ?
C243 C244 C245 C246 1.4(6) . . . . ?
C243 C244 C245 C248 -177.8(4) . . . . ?
C244 C245 C246 C241 -0.8(7) . . . . ?
C248 C245 C246 C241 178.3(4) . . . . ?
C242 C241 C246 C245 0.3(5) . . . . ?
B2 C241 C246 C245 -175.1(4) . . . . ?
C244 C243 C247 F33A 66.7(8) . . . . ?
C242 C243 C247 F33A -112.7(7) . . . . ?
C244 C243 C247 F31A -53.0(7) . . . . ?
C242 C243 C247 F31A 127.6(7) . . . . ?
C244 C243 C247 F32A -170.3(7) . . . . ?
C242 C243 C247 F32A 10.3(7) . . . . ?
C244 C245 C248 F34A -24.4(8) . . . . ?
C246 C245 C248 F34A 156.4(7) . . . . ?
C244 C245 C248 F36A 97.7(8) . . . . ?
C246 C245 C248 F36A -81.4(8) . . . . ?
C244 C245 C248 F35A -142.8(7) . . . . ?
C246 C245 C248 F35A 38.1(8) . . . . ?
C154 C149 C150 C151 -0.3(5) . . . . ?
B2 C149 C150 C151 -169.9(3) . . . . ?
C149 C150 C151 C152 0.0(5) . . . . ?
C149 C150 C151 C155 178.8(3) . . . . ?
C150 C151 C152 C153 0.0(5) . . . . ?
C155 C151 C152 C153 -178.8(3) . . . . ?
C151 C152 C153 C154 0.3(5) . . . . ?
C151 C152 C153 C156 177.0(3) . . . . ?
C150 C149 C154 C153 0.5(5) . . . . ?
B2 C149 C154 C153 169.9(3) . . . . ?
C152 C153 C154 C149 -0.6(5) . . . . ?
C156 C153 C154 C149 -177.3(3) . . . . ?
C150 C151 C155 F39A -58.3(9) . . . . ?
C152 C151 C155 F39A 120.4(8) . . . . ?
C150 C151 C155 F39 114.3(5) . . . . ?
C152 C151 C155 F39 -66.9(6) . . . . ?
C150 C151 C155 F37A 169.8(8) . . . . ?
C152 C151 C155 F37A -11.4(8) . . . . ?
C150 C151 C155 F37 -12.8(6) . . . . ?
C152 C151 C155 F37 165.9(4) . . . . ?
C150 C151 C155 F38 -126.6(5) . . . . ?
C152 C151 C155 F38 52.2(5) . . . . ?
C150 C151 C155 F38A 56.2(7) . . . . ?
C152 C151 C155 F38A -125.0(7) . . . . ?
C152 C153 C156 F40A -12.1(11) . . . . ?
C154 C153 C156 F40A 164.7(11) . . . . ?
C152 C153 C156 F40 158.3(5) . . . . ?
C154 C153 C156 F40 -25.0(6) . . . . ?
C152 C153 C156 F42 -77.4(6) . . . . ?
C154 C153 C156 F42 99.4(6) . . . . ?
C152 C153 C156 F42A 113.4(10) . . . . ?
C154 C153 C156 F42A -69.9(10) . . . . ?
C152 C153 C156 F41A -131.0(9) . . . . ?
C154 C153 C156 F41A 45.7(9) . . . . ?
C152 C153 C156 F41 40.3(6) . . . . ?
C154 C153 C156 F41 -142.9(5) . . . . ?
C162 C157 C158 C159 0.3(3) . . . . ?
B2 C157 C158 C159 -169.3(3) . . . . ?
C157 C158 C159 C160 -0.1(3) . . . . ?
C157 C158 C159 C163 -180.0(3) . . . . ?
C158 C159 C160 C161 0.5(6) . . . . ?
C163 C159 C160 C161 -179.6(4) . . . . ?
C159 C160 C161 C162 -1.1(8) . . . . ?
C159 C160 C161 C164 -179.8(4) . . . . ?
C160 C161 C162 C157 1.4(8) . . . . ?
C164 C161 C162 C157 -179.9(4) . . . . ?
C158 C157 C162 C161 -0.9(6) . . . . ?
B2 C157 C162 C161 168.5(5) . . . . ?
C158 C159 C163 F45 -53.7(10) . . . . ?
C160 C159 C163 F45 126.5(10) . . . . ?
C158 C159 C163 F44 63.3(9) . . . . ?
C160 C159 C163 F44 -116.5(9) . . . . ?
C158 C159 C163 F43 175.1(10) . . . . ?
C160 C159 C163 F43 -4.7(11) . . . . ?
C160 C161 C164 F48 -21.3(14) . . . . ?
C162 C161 C164 F48 160.0(13) . . . . ?
C160 C161 C164 F46 -152.8(11) . . . . ?
C162 C161 C164 F46 28.5(11) . . . . ?
C160 C161 C164 F47 92.7(10) . . . . ?
C162 C161 C164 F47 -86.0(10) . . . . ?
C262 C257 C258 C259 0.2(3) . . . . ?
B2 C257 C258 C259 -166.6(4) . . . . ?
C257 C258 C259 C260 -0.1(3) . . . . ?
C257 C258 C259 C263 180.0(3) . . . . ?
C258 C259 C260 C261 0.3(6) . . . . ?
C263 C259 C260 C261 -179.8(5) . . . . ?
C259 C260 C261 C262 -0.6(8) . . . . ?
C259 C260 C261 C264 180.0(5) . . . . ?
C260 C261 C262 C257 0.8(9) . . . . ?
C264 C261 C262 C257 -179.8(5) . . . . ?
C258 C257 C262 C261 -0.6(6) . . . . ?
B2 C257 C262 C261 166.7(5) . . . . ?
C260 C259 C263 F45A -93.2(11) . . . . ?
C258 C259 C263 F45A 86.8(10) . . . . ?
C260 C259 C263 F43A 153.1(10) . . . . ?
C258 C259 C263 F43A -26.9(10) . . . . ?
C260 C259 C263 F44A 33.4(12) . . . . ?
C258 C259 C263 F44A -146.7(12) . . . . ?
C260 C261 C264 F46A -17.6(13) . . . . ?
C262 C261 C264 F46A 163.0(12) . . . . ?
C260 C261 C264 F47A -133.9(10) . . . . ?
C262 C261 C264 F47A 46.6(11) . . . . ?
C260 C261 C264 F48A 107.1(12) . . . . ?
C262 C261 C264 F48A -72.3(12) . . . . ?
C110 C109 B1 C101 83.2(3) . . . . ?
C114 C109 B1 C101 -92.2(3) . . . . ?
C110 C109 B1 C201 83.2(3) . . . . ?
C114 C109 B1 C201 -92.2(3) . . . . ?
C110 C109 B1 C225 -154.2(3) . . . . ?
C114 C109 B1 C225 30.5(4) . . . . ?
C110 C109 B1 C125 -154.2(3) . . . . ?
C114 C109 B1 C125 30.5(4) . . . . ?
C110 C109 B1 C117 -38.7(4) . . . . ?
C114 C109 B1 C117 145.9(3) . . . . ?
C110 C109 B1 C217 -38.7(4) . . . . ?
C114 C109 B1 C217 145.9(3) . . . . ?
C106 C101 B1 C109 -88.4(7) . . . . ?
C102 C101 B1 C109 82.3(10) . . . . ?
C106 C101 B1 C125 148.2(7) . . . . ?
C102 C101 B1 C125 -41.2(10) . . . . ?
C106 C101 B1 C117 31.0(7) . . . . ?
C102 C101 B1 C117 -158.3(9) . . . . ?
C202 C201 B1 C109 87(3) . . . . ?
C206 C201 B1 C109 -97.1(18) . . . . ?
C202 C201 B1 C225 -36(3) . . . . ?
C206 C201 B1 C225 139.5(18) . . . . ?
C202 C201 B1 C217 -153(3) . . . . ?
C206 C201 B1 C217 22.3(19) . . . . ?
C226 C225 B1 C109 40.2(4) . . . . ?
C230 C225 B1 C109 -143.8(4) . . . . ?
C226 C225 B1 C201 158.3(3) . . . . ?
C230 C225 B1 C201 -25.7(5) . . . . ?
C226 C225 B1 C217 -78.8(3) . . . . ?
C230 C225 B1 C217 97.2(4) . . . . ?
C130 C125 B1 C109 -149.7(4) . . . . ?
C126 C125 B1 C109 40.9(4) . . . . ?
C130 C125 B1 C101 -31.6(5) . . . . ?
C126 C125 B1 C101 159.0(3) . . . . ?
C130 C125 B1 C117 91.3(4) . . . . ?
C126 C125 B1 C117 -78.1(4) . . . . ?
C122 C117 B1 C109 -38.0(5) . . . . ?
C118 C117 B1 C109 142.1(3) . . . . ?
C122 C117 B1 C101 -154.2(4) . . . . ?
C118 C117 B1 C101 25.9(4) . . . . ?
C122 C117 B1 C125 83.7(4) . . . . ?
C118 C117 B1 C125 -96.3(3) . . . . ?
C218 C217 B1 C109 151.2(3) . . . . ?
C222 C217 B1 C109 -32.5(5) . . . . ?
C218 C217 B1 C201 35.0(4) . . . . ?
C222 C217 B1 C201 -148.7(4) . . . . ?
C218 C217 B1 C225 -87.2(4) . . . . ?
C222 C217 B1 C225 89.1(5) . . . . ?
C258 C257 B2 C241 -38.9(5) . . . . ?
C262 C257 B2 C241 155.0(5) . . . . ?
C258 C257 B2 C133 -157.6(4) . . . . ?
C262 C257 B2 C133 36.3(5) . . . . ?
C258 C257 B2 C149 80.8(4) . . . . ?
C262 C257 B2 C149 -85.3(5) . . . . ?
C162 C157 B2 C141 149.0(5) . . . . ?
C158 C157 B2 C141 -42.1(4) . . . . ?
C162 C157 B2 C133 30.3(5) . . . . ?
C158 C157 B2 C133 -160.8(3) . . . . ?
C162 C157 B2 C149 -91.3(5) . . . . ?
C158 C157 B2 C149 77.6(4) . . . . ?
C146 C141 B2 C157 -33.1(5) . . . . ?
C142 C141 B2 C157 155.9(3) . . . . ?
C146 C141 B2 C133 90.0(5) . . . . ?
C142 C141 B2 C133 -81.0(4) . . . . ?
C146 C141 B2 C149 -146.6(5) . . . . ?
C142 C141 B2 C149 42.4(4) . . . . ?
C242 C241 B2 C257 155.0(3) . . . . ?
C246 C241 B2 C257 -29.9(4) . . . . ?
C242 C241 B2 C133 -81.9(3) . . . . ?
C246 C241 B2 C133 93.2(4) . . . . ?
C242 C241 B2 C149 41.5(4) . . . . ?
C246 C241 B2 C149 -143.4(3) . . . . ?
C138 C133 B2 C257 -141.7(3) . . . . ?
C134 C133 B2 C257 44.9(4) . . . . ?
C138 C133 B2 C157 -141.7(3) . . . . ?
C134 C133 B2 C157 44.9(4) . . . . ?
C138 C133 B2 C141 93.6(3) . . . . ?
C134 C133 B2 C141 -79.8(3) . . . . ?
C138 C133 B2 C241 93.6(3) . . . . ?
C134 C133 B2 C241 -79.8(3) . . . . ?
C138 C133 B2 C149 -28.0(4) . . . . ?
C134 C133 B2 C149 158.5(3) . . . . ?
C154 C149 B2 C257 -90.0(3) . . . . ?
C150 C149 B2 C257 78.9(3) . . . . ?
C154 C149 B2 C157 -90.0(3) . . . . ?
C150 C149 B2 C157 78.9(3) . . . . ?
C154 C149 B2 C141 32.1(4) . . . . ?
C150 C149 B2 C141 -159.0(3) . . . . ?
C154 C149 B2 C241 32.1(4) . . . . ?
C150 C149 B2 C241 -159.0(3) . . . . ?
C154 C149 B2 C133 149.7(3) . . . . ?
C150 C149 B2 C133 -41.4(4) . . . . ?
F1_1 C1_1 C2_1 F2_1 0.0 . . . . ?
C6_1 C1_1 C2_1 F2_1 180.0 . . . . ?
F1_1 C1_1 C2_1 C3_1 180.0 . . . . ?
C6_1 C1_1 C2_1 C3_1 0.0 . . . . ?
F2_1 C2_1 C3_1 C4_1 180.0 . . . . ?
C1_1 C2_1 C3_1 C4_1 0.0 . . . . ?
C2_1 C3_1 C4_1 C5_1 0.0 . . . . ?
C3_1 C4_1 C5_1 C6_1 0.0 . . . . ?
F1_1 C1_1 C6_1 C5_1 180.0 . . . . ?
C2_1 C1_1 C6_1 C5_1 0.0 . . . . ?
C4_1 C5_1 C6_1 C1_1 0.0 . . . . ?
F1_2 C1_2 C2_2 F2_2 0.0 . . . . ?
C6_2 C1_2 C2_2 F2_2 180.0 . . . . ?
F1_2 C1_2 C2_2 C3_2 180.0 . . . . ?
C6_2 C1_2 C2_2 C3_2 0.0 . . . . ?
F2_2 C2_2 C3_2 C4_2 180.0 . . . . ?
C1_2 C2_2 C3_2 C4_2 0.0 . . . . ?
C2_2 C3_2 C4_2 C5_2 0.0 . . . . ?
C3_2 C4_2 C5_2 C6_2 0.0 . . . . ?
F1_2 C1_2 C6_2 C5_2 180.0 . . . . ?
C2_2 C1_2 C6_2 C5_2 0.0 . . . . ?
C4_2 C5_2 C6_2 C1_2 0.0 . . . . ?

_diffrn_measurement_ambient_temperature_make 'Oxford Cryostream'
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The unit cell contains 2 disordered molecules of 1,2-difluorobenzene and 
n-hexane which were treated as a diffuse contribution to the overall scattering 
without specific atom positions by SQUEEZE/PLATON.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 754 216 ' '
2 0.444 0.486 0.346 9 0 ' '
3 0.555 0.514 0.654 9 0 ' '

_vrf_PLAT910_stejo25_0m_a_sq     
;PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         14 Note  
RESPONSE: Due to large unit cell dimensions additional reflections were affected
 by the beamstop.
;
_vrf_PLAT911_stejo25_0m_a_sq     
;PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.595         10 Report  
RESPONSE: Due to large unit cell dimensions additional reflections were affected
 by the beamstop and omitted for refinement.
;
####################################################################### 
# 
# 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_mo_SteJo46_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc2mk8s8
_database_code_depnum_ccdc_archive 'CCDC 2429680'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/acs.inorgchem.5c02296 2025
loop_
_audit_author_name
_audit_author_address
'Johannes Stephan'
;Technical University of Munich
Germany
;
_audit_update_record             
;
2025-05-20 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V149 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;

loop_
_publ_author_phone
''
''
''
''
'+49 (0)89 289 13081'
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C112 H91 B2 F50 Ga4 N Ni'
_chemical_formula_moiety         ?
_chemical_formula_weight         2760.06
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.5457(14)
_cell_length_b                   24.970(2)
_cell_length_c                   24.6272(19)
_cell_angle_alpha                90
_cell_angle_beta                 90.420(3)
_cell_angle_gamma                90
_cell_volume                     11404.4(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9980
_cell_measurement_theta_min      2.4795
_cell_measurement_theta_max      26.3345
_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_F_000             5528
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.091
_exptl_absorpt_coefficient_mu    1.225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6996
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS 2016/2 (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           
;Diffractometer operator            Johannes Stephan
scanspeed                           3-20 s per frame
dx                                  50 mm
3025 frames measured in 13 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'IMS microsource'
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_source_current           1.0
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_detector_area_resol_mean 7.5
_diffrn_measurement_device       'three-angle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Duo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            309258
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_theta_min         1.829
_diffrn_reflns_theta_max         26.398
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             23351
_reflns_number_gt                18002
_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       
'Bruker BIS V6.2.16/2021-10-23 and APEX4 2022.10-0'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL (Sheldrick, 2015), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'Mercury (Macrae, 2008), PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0364P)²+32.6229P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         23351
_refine_ls_number_parameters     1865
_refine_ls_number_restraints     1450
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1337
_refine_ls_wR_factor_gt          0.1075
_refine_ls_goodness_of_fit_ref   1.237
_refine_ls_restrained_S_all      1.256
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.00021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^

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'
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'
Ga Ga 0.2307 1.6083 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
Ga1 Ga 0.50517(2) 0.23797(2) 0.61207(2) 0.02296(10) Uani 1 1 d . . . . .
Ga2 Ga 0.50348(2) 0.33728(2) 0.49219(2) 0.02469(10) Uani 1 1 d . . . . .
Ga3 Ga 0.46408(2) 0.18845(2) 0.45372(2) 0.02656(11) Uani 1 1 d . . . . .
Ga4 Ga 0.59398(2) 0.23170(2) 0.50946(2) 0.02575(10) Uani 1 1 d . . . . .
Ni1 Ni 0.47806(2) 0.25117(2) 0.52168(2) 0.01847(10) Uani 1 1 d . . . . .
F1 F 0.66305(16) 0.49595(12) 0.61110(10) 0.0487(7) Uani 1 1 d . . . . .
F2 F 0.65076(16) 0.42400(11) 0.65735(12) 0.0513(7) Uani 1 1 d . . . . .
F3 F 0.75158(13) 0.46656(13) 0.65817(11) 0.0503(7) Uani 1 1 d . . . . .
F4 F 0.6908(7) 0.6635(5) 0.8097(2) 0.0445(19) Uani 0.731(11) 1 d D U P A 1
F5 F 0.6792(4) 0.67712(19) 0.7242(2) 0.0523(14) Uani 0.731(11) 1 d D U P A 1
F6 F 0.7727(2) 0.6366(2) 0.7542(2) 0.0507(13) Uani 0.731(11) 1 d D U P A 1
F4A F 0.7531(8) 0.6564(7) 0.7348(6) 0.055(3) Uani 0.269(11) 1 d D U P A 2
F5A F 0.6996(19) 0.6548(14) 0.8141(6) 0.039(4) Uani 0.269(11) 1 d D U P A 2
F6A F 0.6458(8) 0.6818(4) 0.7420(6) 0.049(2) Uani 0.269(11) 1 d D U P A 2
F7 F 0.64171(14) 0.53902(12) 1.03783(10) 0.0467(7) Uani 1 1 d . . . . .
F8 F 0.67035(14) 0.60869(11) 0.99236(11) 0.0443(6) Uani 1 1 d . . . . .
F9 F 0.69776(13) 0.53108(12) 0.96239(11) 0.0453(7) Uani 1 1 d . . . . .
F10 F 0.3320(7) 0.6130(8) 0.9481(4) 0.062(3) Uani 0.345(16) 1 d D U P B 1
F11 F 0.4019(7) 0.6500(4) 1.0053(6) 0.052(3) Uani 0.345(16) 1 d D U P B 1
F12 F 0.3627(11) 0.5727(6) 1.0232(5) 0.041(3) Uani 0.345(16) 1 d D U P B 1
F10A F 0.3761(6) 0.5853(4) 1.0326(3) 0.050(2) Uani 0.655(16) 1 d D U P B 2
F11A F 0.3219(3) 0.5828(4) 0.9560(3) 0.0527(19) Uani 0.655(16) 1 d D U P B 2
F12A F 0.3812(5) 0.6530(2) 0.9790(5) 0.069(2) Uani 0.655(16) 1 d D U P B 2
F13 F 0.3448(12) 0.6849(8) 0.8023(5) 0.042(3) Uani 0.41(4) 1 d D U P C 1
F14 F 0.2775(8) 0.6790(9) 0.7319(10) 0.057(4) Uani 0.41(4) 1 d D U P C 1
F15 F 0.3905(11) 0.6941(6) 0.7236(8) 0.052(3) Uani 0.41(4) 1 d D U P C 1
F13A F 0.2958(8) 0.6839(5) 0.7156(6) 0.057(3) Uani 0.59(4) 1 d D U P C 2
F14A F 0.4053(5) 0.6934(4) 0.7418(7) 0.053(2) Uani 0.59(4) 1 d D U P C 2
F15A F 0.3233(10) 0.6834(7) 0.8004(4) 0.054(3) Uani 0.59(4) 1 d D U P C 2
F16 F 0.31964(14) 0.49304(11) 0.62170(10) 0.0414(6) Uani 1 1 d . . . . .
F17 F 0.22377(12) 0.49689(10) 0.66942(10) 0.0358(6) Uani 1 1 d . . . . .
F18 F 0.30015(14) 0.43352(10) 0.68312(11) 0.0427(6) Uani 1 1 d . . . . .
F19 F 0.33560(12) 0.30834(10) 0.83327(10) 0.0332(5) Uani 1 1 d . . . . .
F20 F 0.29990(11) 0.37802(9) 0.87710(10) 0.0313(5) Uani 1 1 d . . . . .
F21 F 0.35422(12) 0.31388(9) 0.91910(9) 0.0314(5) Uani 1 1 d . . . . .
F22 F 0.61757(13) 0.29285(11) 0.90172(12) 0.0443(7) Uani 1 1 d . . . . .
F23 F 0.67894(12) 0.36068(10) 0.87579(11) 0.0385(6) Uani 1 1 d . . . . .
F24 F 0.63842(15) 0.30543(12) 0.81758(11) 0.0508(8) Uani 1 1 d . . . . .
F25 F 0.18536(15) 0.33132(11) 0.67756(10) 0.0433(7) Uani 1 1 d . . . . .
F26 F 0.12192(16) 0.30260(10) 0.74347(14) 0.0546(8) Uani 1 1 d . . . . .
F27 F 0.23064(15) 0.32707(11) 0.75758(11) 0.0472(7) Uani 1 1 d . . . . .
F28 F 0.1774(18) 0.5624(6) 0.8237(11) 0.035(5) Uani 0.147(18) 1 d D U P D 1
F29 F 0.2456(8) 0.4978(10) 0.8446(13) 0.036(5) Uani 0.147(18) 1 d D U P D 1
F30 F 0.1413(16) 0.5055(15) 0.8823(8) 0.049(5) Uani 0.147(18) 1 d D U P D 1
F28A F 0.2252(4) 0.4852(2) 0.8670(3) 0.0623(19) Uani 0.853(18) 1 d D U P D 2
F29A F 0.1243(3) 0.5262(3) 0.8714(2) 0.0474(15) Uani 0.853(18) 1 d D U P D 2
F30A F 0.2059(4) 0.55491(19) 0.81836(19) 0.0428(13) Uani 0.853(18) 1 d D U P D
2
F31 F 0.16712(13) 0.64169(11) 0.65224(12) 0.0441(7) Uani 1 1 d . . . . .
F32 F 0.11065(17) 0.69971(13) 0.70018(11) 0.0545(8) Uani 1 1 d . . . . .
F33 F 0.10749(13) 0.70453(10) 0.61365(10) 0.0369(6) Uani 1 1 d . . . . .
F34 F -0.21201(11) 0.61697(9) 0.62079(10) 0.0299(5) Uani 1 1 d . . . . .
F35 F -0.15208(13) 0.67300(10) 0.57239(10) 0.0351(5) Uani 1 1 d . . . . .
F36 F -0.17708(13) 0.69215(10) 0.65495(10) 0.0375(6) Uani 1 1 d . . . . .
F37 F -0.2175(4) 0.4675(2) 0.8799(2) 0.0590(17) Uani 0.524(6) 1 d D U P E 1
F38 F -0.2309(5) 0.5387(3) 0.8293(3) 0.068(2) Uani 0.524(6) 1 d D U P E 1
F39 F -0.1343(3) 0.5213(3) 0.8694(2) 0.0459(14) Uani 0.524(6) 1 d D U P E 1
F37A F -0.1965(4) 0.5531(3) 0.8246(3) 0.0454(15) Uani 0.476(6) 1 d D U P E 2
F38A F -0.1648(5) 0.4925(4) 0.8819(3) 0.073(2) Uani 0.476(6) 1 d D U P E 2
F39A F -0.2680(3) 0.4910(3) 0.8420(3) 0.0568(17) Uani 0.476(6) 1 d D U P E 2
F40 F -0.25091(18) 0.33803(12) 0.69392(14) 0.0658(10) Uani 1 1 d . . . . .
F41 F -0.21347(15) 0.30572(10) 0.76930(11) 0.0441(6) Uani 1 1 d . . . . .
F42 F -0.14719(17) 0.30194(11) 0.69932(13) 0.0561(8) Uani 1 1 d . . . . .
F43 F -0.18384(13) 0.41727(12) 0.52531(10) 0.0419(6) Uani 1 1 d . . . . .
F44 F -0.12193(16) 0.34624(11) 0.51107(13) 0.0530(8) Uani 1 1 d . . . . .
F45 F -0.12056(14) 0.41058(13) 0.45321(10) 0.0471(7) Uani 1 1 d . . . . .
F46 F 0.18642(13) 0.47850(11) 0.53714(11) 0.0429(6) Uani 1 1 d . . . . .
F47 F 0.14248(13) 0.44713(11) 0.46300(9) 0.0398(6) Uani 1 1 d . . . . .
F48 F 0.17529(13) 0.39368(11) 0.52680(11) 0.0436(6) Uani 1 1 d . . . . .
N1 N 0.37847(17) 0.26005(13) 0.53299(13) 0.0250(7) Uani 1 1 d . . . . .
C1 C 0.3183(2) 0.26519(17) 0.53995(16) 0.0281(8) Uani 1 1 d . . . . .
C2 C 0.2406(2) 0.2720(2) 0.5486(2) 0.0393(10) Uani 1 1 d . . . . .
H2A H 0.219584 0.237727 0.559800 0.059 Uiso 1 1 calc R U . . .
H2B H 0.217603 0.283904 0.514752 0.059 Uiso 1 1 calc R U . . .
H2C H 0.232762 0.298769 0.577007 0.059 Uiso 1 1 calc R U . . .
C3 C 0.5423(13) 0.2300(9) 0.6975(11) 0.0236(19) Uani 0.481(19) 1 d . U P F 1
C4 C 0.4897(8) 0.1901(7) 0.6866(7) 0.0279(19) Uani 0.481(19) 1 d . U P F 1
C5 C 0.4227(7) 0.2161(6) 0.6762(6) 0.0259(18) Uani 0.481(19) 1 d . U P F 1
C6 C 0.4351(9) 0.2726(6) 0.6794(7) 0.0254(18) Uani 0.481(19) 1 d . U P F 1
C7 C 0.5096(10) 0.2823(9) 0.6906(10) 0.0227(19) Uani 0.481(19) 1 d . U P F 1
C8 C 0.6183(9) 0.2218(7) 0.7158(9) 0.034(3) Uani 0.481(19) 1 d . U P F 1
H8A H 0.620231 0.220505 0.755541 0.050 Uiso 0.481(19) 1 calc R U P F 1
H8B H 0.648181 0.251482 0.702845 0.050 Uiso 0.481(19) 1 calc R U P F 1
H8C H 0.636509 0.188006 0.700981 0.050 Uiso 0.481(19) 1 calc R U P F 1
C9 C 0.5039(10) 0.1309(5) 0.6896(6) 0.042(3) Uani 0.481(19) 1 d . U P F 1
H9A H 0.501877 0.119128 0.727535 0.062 Uiso 0.481(19) 1 calc R U P F 1
H9B H 0.551743 0.123127 0.674931 0.062 Uiso 0.481(19) 1 calc R U P F 1
H9C H 0.467226 0.111703 0.668308 0.062 Uiso 0.481(19) 1 calc R U P F 1
C10 C 0.3523(8) 0.1879(7) 0.6660(6) 0.046(3) Uani 0.481(19) 1 d . U P F 1
H10A H 0.337201 0.169555 0.699180 0.070 Uiso 0.481(19) 1 calc R U P F 1
H10B H 0.358238 0.161696 0.636780 0.070 Uiso 0.481(19) 1 calc R U P F 1
H10C H 0.315578 0.214214 0.655390 0.070 Uiso 0.481(19) 1 calc R U P F 1
C11 C 0.3766(8) 0.3140(6) 0.6724(6) 0.040(3) Uani 0.481(19) 1 d . U P F 1
H11A H 0.363800 0.328664 0.707949 0.060 Uiso 0.481(19) 1 calc R U P F 1
H11B H 0.333982 0.297275 0.655770 0.060 Uiso 0.481(19) 1 calc R U P F 1
H11C H 0.393887 0.342861 0.648936 0.060 Uiso 0.481(19) 1 calc R U P F 1
C12 C 0.5415(9) 0.3371(7) 0.7007(8) 0.033(3) Uani 0.481(19) 1 d . U P F 1
H12A H 0.526810 0.349906 0.736549 0.050 Uiso 0.481(19) 1 calc R U P F 1
H12B H 0.524138 0.361958 0.672743 0.050 Uiso 0.481(19) 1 calc R U P F 1
H12C H 0.594205 0.334884 0.699305 0.050 Uiso 0.481(19) 1 calc R U P F 1
C3A C 0.5499(12) 0.2364(8) 0.6955(10) 0.0237(19) Uani 0.519(19) 1 d . U P F 2
C4A C 0.5100(7) 0.1879(6) 0.6863(6) 0.0255(18) Uani 0.519(19) 1 d . U P F 2
C5A C 0.4361(8) 0.2017(5) 0.6783(6) 0.0293(18) Uani 0.519(19) 1 d . U P F 2
C6A C 0.4291(8) 0.2582(5) 0.6823(6) 0.0260(18) Uani 0.519(19) 1 d . U P F 2
C7A C 0.4983(9) 0.2785(8) 0.6943(9) 0.0237(19) Uani 0.519(19) 1 d . U P F 2
C8A C 0.6281(8) 0.2383(7) 0.7121(8) 0.033(3) Uani 0.519(19) 1 d . U P F 2
H8AA H 0.632549 0.231126 0.751107 0.049 Uiso 0.519(19) 1 calc R U P F 2
H8AB H 0.647759 0.273875 0.704151 0.049 Uiso 0.519(19) 1 calc R U P F 2
H8AC H 0.655029 0.211187 0.691839 0.049 Uiso 0.519(19) 1 calc R U P F 2
C9A C 0.5368(9) 0.1316(5) 0.6919(6) 0.040(3) Uani 0.519(19) 1 d . U P F 2
H9AA H 0.527029 0.118548 0.728716 0.060 Uiso 0.519(19) 1 calc R U P F 2
H9AB H 0.588806 0.130621 0.685369 0.060 Uiso 0.519(19) 1 calc R U P F 2
H9AC H 0.511997 0.108640 0.665438 0.060 Uiso 0.519(19) 1 calc R U P F 2
C10A C 0.3735(7) 0.1641(6) 0.6680(6) 0.047(3) Uani 0.519(19) 1 d . U P F 2
H10D H 0.349612 0.156084 0.702471 0.071 Uiso 0.519(19) 1 calc R U P F 2
H10E H 0.391323 0.130796 0.651920 0.071 Uiso 0.519(19) 1 calc R U P F 2
H10F H 0.338978 0.181048 0.643100 0.071 Uiso 0.519(19) 1 calc R U P F 2
C11A C 0.3631(7) 0.2925(7) 0.6792(6) 0.045(3) Uani 0.519(19) 1 d . U P F 2
H11D H 0.353363 0.307773 0.715032 0.067 Uiso 0.519(19) 1 calc R U P F 2
H11E H 0.321858 0.270639 0.667506 0.067 Uiso 0.519(19) 1 calc R U P F 2
H11F H 0.370722 0.321412 0.652995 0.067 Uiso 0.519(19) 1 calc R U P F 2
C12A C 0.5164(8) 0.3369(6) 0.7054(8) 0.034(3) Uani 0.519(19) 1 d . U P F 2
H12D H 0.507196 0.345113 0.743672 0.050 Uiso 0.519(19) 1 calc R U P F 2
H12E H 0.486223 0.359953 0.682344 0.050 Uiso 0.519(19) 1 calc R U P F 2
H12F H 0.567303 0.343414 0.697409 0.050 Uiso 0.519(19) 1 calc R U P F 2
C13 C 0.4452(2) 0.39262(16) 0.43369(17) 0.0319(9) Uani 1 1 d . . . . .
C14 C 0.5205(2) 0.40219(16) 0.43078(16) 0.0289(8) Uani 1 1 d . . . . .
C15 C 0.5445(2) 0.42109(15) 0.48292(16) 0.0248(8) Uani 1 1 d . . . . .
C16 C 0.4833(2) 0.42331(15) 0.51792(17) 0.0270(8) Uani 1 1 d . . . . .
C17 C 0.4219(2) 0.40591(16) 0.48692(18) 0.0317(9) Uani 1 1 d . . . . .
C18 C 0.3996(3) 0.3741(2) 0.3866(2) 0.0544(14) Uani 1 1 d . . . . .
H18A H 0.396122 0.402730 0.359578 0.082 Uiso 1 1 calc R U . . .
H18B H 0.351302 0.364903 0.399486 0.082 Uiso 1 1 calc R U . . .
H18C H 0.421811 0.342417 0.370147 0.082 Uiso 1 1 calc R U . . .
C19 C 0.5643(3) 0.3975(2) 0.38043(18) 0.0432(11) Uani 1 1 d . . . . .
H19A H 0.550939 0.426323 0.355235 0.065 Uiso 1 1 calc R U . . .
H19B H 0.554967 0.362790 0.363241 0.065 Uiso 1 1 calc R U . . .
H19C H 0.615581 0.400429 0.389706 0.065 Uiso 1 1 calc R U . . .
C20 C 0.6184(2) 0.44064(17) 0.49746(18) 0.0333(9) Uani 1 1 d . . . . .
H20A H 0.616526 0.479121 0.505157 0.050 Uiso 1 1 calc R U . . .
H20B H 0.651036 0.434121 0.467065 0.050 Uiso 1 1 calc R U . . .
H20C H 0.635946 0.421502 0.529671 0.050 Uiso 1 1 calc R U . . .
C21 C 0.4838(3) 0.44322(19) 0.57493(18) 0.0381(10) Uani 1 1 d . . . . .
H21A H 0.487750 0.482357 0.574943 0.057 Uiso 1 1 calc R U . . .
H21B H 0.525087 0.427827 0.594516 0.057 Uiso 1 1 calc R U . . .
H21C H 0.439046 0.432574 0.592830 0.057 Uiso 1 1 calc R U . . .
C22 C 0.3455(2) 0.40288(19) 0.5068(2) 0.0477(13) Uani 1 1 d . . . . .
H22A H 0.321514 0.437335 0.500722 0.072 Uiso 1 1 calc R U . . .
H22B H 0.345686 0.394618 0.545748 0.072 Uiso 1 1 calc R U . . .
H22C H 0.319613 0.374695 0.487046 0.072 Uiso 1 1 calc R U . . .
C23 C 0.4172(2) 0.10870(17) 0.43224(19) 0.0373(10) Uani 1 1 d . . . . .
C24 C 0.4577(2) 0.12821(19) 0.38735(18) 0.0373(10) Uani 1 1 d . . . . .
C25 C 0.4256(2) 0.17686(19) 0.36833(16) 0.0325(9) Uani 1 1 d . . . . .
C26 C 0.3635(2) 0.18669(18) 0.40030(17) 0.0315(9) Uani 1 1 d . . . . .
C27 C 0.3579(2) 0.14486(17) 0.43951(17) 0.0323(9) Uani 1 1 d . . . . .
C28 C 0.4302(4) 0.0592(2) 0.4650(3) 0.0648(17) Uani 1 1 d . . . . .
H28A H 0.392307 0.032928 0.457010 0.097 Uiso 1 1 calc R U . . .
H28B H 0.429503 0.068156 0.503716 0.097 Uiso 1 1 calc R U . . .
H28C H 0.477255 0.044062 0.455680 0.097 Uiso 1 1 calc R U . . .
C29 C 0.5163(3) 0.0984(3) 0.3584(2) 0.0635(18) Uani 1 1 d . . . . .
H29A H 0.495301 0.077818 0.328315 0.095 Uiso 1 1 calc R U . . .
H29B H 0.540472 0.074015 0.383799 0.095 Uiso 1 1 calc R U . . .
H29C H 0.551460 0.124029 0.344077 0.095 Uiso 1 1 calc R U . . .
C30 C 0.4510(3) 0.2090(3) 0.3208(2) 0.0543(14) Uani 1 1 d . . . . .
H30A H 0.445403 0.187962 0.287503 0.081 Uiso 1 1 calc R U . . .
H30B H 0.501980 0.218315 0.326030 0.081 Uiso 1 1 calc R U . . .
H30C H 0.422406 0.241913 0.317877 0.081 Uiso 1 1 calc R U . . .
C31 C 0.3123(2) 0.23321(19) 0.3944(2) 0.0430(11) Uani 1 1 d . . . . .
H31A H 0.264454 0.222677 0.407252 0.064 Uiso 1 1 calc R U . . .
H31B H 0.308983 0.243660 0.356062 0.064 Uiso 1 1 calc R U . . .
H31C H 0.330032 0.263526 0.415892 0.064 Uiso 1 1 calc R U . . .
C32 C 0.2998(3) 0.1375(2) 0.4808(2) 0.0523(14) Uani 1 1 d . . . . .
H32A H 0.275303 0.103289 0.474510 0.079 Uiso 1 1 calc R U . . .
H32B H 0.264818 0.166826 0.477634 0.079 Uiso 1 1 calc R U . . .
H32C H 0.321190 0.137717 0.517309 0.079 Uiso 1 1 calc R U . . .
C33 C 0.69846(19) 0.25826(17) 0.47716(17) 0.0294(9) Uani 1 1 d . . . . .
C34 C 0.67594(18) 0.21281(17) 0.44627(15) 0.0260(8) Uani 1 1 d . . . . .
C35 C 0.67122(19) 0.16801(16) 0.48234(16) 0.0272(8) Uani 1 1 d . . . . .
C36 C 0.6902(2) 0.18610(18) 0.53566(16) 0.0298(9) Uani 1 1 d . . . . .
C37 C 0.7074(2) 0.24188(18) 0.53247(17) 0.0307(9) Uani 1 1 d . . . . .
C38 C 0.7151(2) 0.31225(19) 0.4545(2) 0.0400(10) Uani 1 1 d . . . . .
H38A H 0.764874 0.312829 0.441451 0.060 Uiso 1 1 calc R U . . .
H38B H 0.709176 0.339391 0.482835 0.060 Uiso 1 1 calc R U . . .
H38C H 0.682068 0.319993 0.424211 0.060 Uiso 1 1 calc R U . . .
C39 C 0.6620(2) 0.2124(2) 0.38614(16) 0.0380(10) Uani 1 1 d . . . . .
H39A H 0.704199 0.226617 0.367250 0.057 Uiso 1 1 calc R U . . .
H39B H 0.619887 0.234817 0.377856 0.057 Uiso 1 1 calc R U . . .
H39C H 0.652702 0.175672 0.374078 0.057 Uiso 1 1 calc R U . . .
C40 C 0.6524(2) 0.11163(18) 0.4672(2) 0.0389(10) Uani 1 1 d . . . . .
H40A H 0.696525 0.092010 0.458179 0.058 Uiso 1 1 calc R U . . .
H40B H 0.619910 0.111844 0.435628 0.058 Uiso 1 1 calc R U . . .
H40C H 0.628555 0.094118 0.497783 0.058 Uiso 1 1 calc R U . . .
C41 C 0.6948(3) 0.1510(2) 0.58521(19) 0.0443(12) Uani 1 1 d . . . . .
H41A H 0.742577 0.134310 0.587138 0.066 Uiso 1 1 calc R U . . .
H41B H 0.657746 0.123134 0.583001 0.066 Uiso 1 1 calc R U . . .
H41C H 0.687135 0.172792 0.617770 0.066 Uiso 1 1 calc R U . . .
C42 C 0.7341(2) 0.2763(2) 0.57830(19) 0.0445(12) Uani 1 1 d . . . . .
H42A H 0.786961 0.275955 0.579011 0.067 Uiso 1 1 calc R U . . .
H42B H 0.715858 0.262333 0.612752 0.067 Uiso 1 1 calc R U . . .
H42C H 0.717004 0.313077 0.573075 0.067 Uiso 1 1 calc R U . . .
C43 C 0.57027(19) 0.52436(15) 0.77855(15) 0.0227(7) Uani 1 1 d . . . . .
C44 C 0.59616(19) 0.49146(15) 0.73688(15) 0.0230(8) Uani 1 1 d . . . . .
H44 H 0.573040 0.458164 0.730022 0.028 Uiso 1 1 calc R U . . .
C45 C 0.65468(19) 0.50621(16) 0.70536(15) 0.0244(8) Uani 1 1 d . . . . .
C46 C 0.6900(2) 0.55483(18) 0.71391(16) 0.0298(9) Uani 1 1 d . . . . .
H46 H 0.730820 0.564527 0.693044 0.036 Uiso 1 1 calc R U . . .
C47 C 0.6637(2) 0.58839(16) 0.75356(16) 0.0286(8) Uani 1 1 d D . . . .
C48 C 0.6049(2) 0.57386(15) 0.78485(15) 0.0245(8) Uani 1 1 d . . . . .
H48 H 0.587524 0.598249 0.811323 0.029 Uiso 1 1 calc R U . . .
C49 C 0.6802(2) 0.47314(18) 0.65917(17) 0.0323(9) Uani 1 1 d . . . . .
C50 C 0.6978(2) 0.64203(19) 0.76113(17) 0.0422(10) Uani 1 1 d D . . . .
C51 C 0.50507(19) 0.53702(14) 0.87521(15) 0.0220(7) Uani 1 1 d . . . . .
C52 C 0.5702(2) 0.53739(15) 0.90514(15) 0.0235(8) Uani 1 1 d . . . . .
H52 H 0.612549 0.524016 0.888453 0.028 Uiso 1 1 calc R U . . .
C53 C 0.5749(2) 0.55642(16) 0.95783(15) 0.0263(8) Uani 1 1 d . . . . .
C54 C 0.5144(2) 0.57663(17) 0.98358(17) 0.0326(9) Uani 1 1 d . . . . .
H54 H 0.517170 0.589577 1.019815 0.039 Uiso 1 1 calc R U . . .
C55 C 0.4499(2) 0.57736(17) 0.95482(17) 0.0301(9) Uani 1 1 d D . . . .
C56 C 0.4450(2) 0.55741(15) 0.90258(16) 0.0258(8) Uani 1 1 d . . . . .
H56 H 0.399523 0.557510 0.884637 0.031 Uiso 1 1 calc R U . . .
C57 C 0.6455(2) 0.55809(18) 0.98692(16) 0.0317(9) Uani 1 1 d . . . . .
C58 C 0.3843(2) 0.60060(19) 0.98103(17) 0.0411(10) Uani 1 1 d D . . . .
C59 C 0.43059(19) 0.53126(15) 0.77987(15) 0.0216(7) Uani 1 1 d . . . . .
C60 C 0.41214(19) 0.58586(15) 0.78056(15) 0.0235(8) Uani 1 1 d . . . . .
H60 H 0.439156 0.609330 0.803239 0.028 Uiso 1 1 calc R U . . .
C61 C 0.3561(2) 0.60701(15) 0.74952(16) 0.0259(8) Uani 1 1 d D . . . .
C62 C 0.3155(2) 0.57439(16) 0.71550(15) 0.0256(8) Uani 1 1 d . . . . .
H62 H 0.276508 0.588524 0.694733 0.031 Uiso 1 1 calc R U . . .
C63 C 0.33335(19) 0.52051(15) 0.71268(15) 0.0221(7) Uani 1 1 d . . . . .
C64 C 0.38971(19) 0.49978(15) 0.74385(14) 0.0215(7) Uani 1 1 d . . . . .
H64 H 0.400969 0.462807 0.740606 0.026 Uiso 1 1 calc R U . . .
C65 C 0.3430(2) 0.66607(17) 0.75190(17) 0.0363(9) Uani 1 1 d D . . . .
C66 C 0.2945(2) 0.48613(17) 0.67248(16) 0.0285(8) Uani 1 1 d . . . . .
C67 C 0.49456(19) 0.44554(15) 0.82944(14) 0.0214(7) Uani 1 1 d . . . . .
C68 C 0.42889(19) 0.42067(14) 0.84283(14) 0.0216(7) Uani 1 1 d . . . . .
H68 H 0.385350 0.440283 0.838431 0.026 Uiso 1 1 calc R U . . .
C69 C 0.42546(19) 0.36862(15) 0.86219(15) 0.0215(7) Uani 1 1 d . . . . .
C70 C 0.4878(2) 0.33874(15) 0.86998(15) 0.0238(8) Uani 1 1 d . . . . .
H70 H 0.485662 0.303077 0.883291 0.029 Uiso 1 1 calc R U . . .
C71 C 0.55329(19) 0.36236(15) 0.85780(15) 0.0223(7) Uani 1 1 d . . . . .
C72 C 0.55650(19) 0.41432(15) 0.83784(14) 0.0212(7) Uani 1 1 d . . . . .
H72 H 0.602257 0.429237 0.829600 0.025 Uiso 1 1 calc R U . . .
C73 C 0.35409(19) 0.34277(15) 0.87332(16) 0.0244(8) Uani 1 1 d . . . . .
C74 C 0.6215(2) 0.33052(16) 0.86363(16) 0.0260(8) Uani 1 1 d . . . . .
C75 C 0.05786(19) 0.46562(14) 0.71755(14) 0.0202(7) Uani 1 1 d . . . . .
C76 C 0.08765(19) 0.41464(14) 0.70997(14) 0.0206(7) Uani 1 1 d . . . . .
H76 H 0.067902 0.392341 0.682371 0.025 Uiso 1 1 calc R U . . .
C77 C 0.14480(19) 0.39521(15) 0.74102(15) 0.0219(7) Uani 1 1 d . . . . .
C78 C 0.1748(2) 0.42559(15) 0.78227(15) 0.0237(8) Uani 1 1 d . . . . .
H78 H 0.213971 0.412473 0.803449 0.028 Uiso 1 1 calc R U . . .
C79 C 0.1458(2) 0.47571(15) 0.79170(15) 0.0234(7) Uani 1 1 d D . . . .
C80 C 0.08853(19) 0.49518(15) 0.76029(14) 0.0216(7) Uani 1 1 d . . . . .
H80 H 0.069677 0.529668 0.768147 0.026 Uiso 1 1 calc R U . . .
C81 C 0.1713(2) 0.33980(17) 0.72979(17) 0.0302(9) Uani 1 1 d . . . . .
C82 C 0.1758(2) 0.50993(16) 0.83620(16) 0.0326(9) Uani 1 1 d D . . . .
C83 C -0.01728(19) 0.54912(14) 0.67192(14) 0.0200(7) Uani 1 1 d . . . . .
C84 C 0.0435(2) 0.58216(15) 0.66994(15) 0.0227(7) Uani 1 1 d . . . . .
H84 H 0.089164 0.567543 0.679463 0.027 Uiso 1 1 calc R U . . .
C85 C 0.0395(2) 0.63561(15) 0.65456(15) 0.0243(8) Uani 1 1 d . . . . .
C86 C -0.0258(2) 0.65865(15) 0.63989(15) 0.0254(8) Uani 1 1 d . . . . .
H86 H -0.028486 0.695224 0.629451 0.031 Uiso 1 1 calc R U . . .
C87 C -0.0872(2) 0.62670(15) 0.64088(15) 0.0229(7) Uani 1 1 d . . . . .
C88 C -0.08322(19) 0.57351(15) 0.65699(14) 0.0219(7) Uani 1 1 d . . . . .
H88 H -0.126207 0.552856 0.658008 0.026 Uiso 1 1 calc R U . . .
C89 C 0.1060(2) 0.67013(16) 0.65516(16) 0.0293(9) Uani 1 1 d . . . . .
C90 C -0.1569(2) 0.65164(15) 0.62251(16) 0.0265(8) Uani 1 1 d . . . . .
C91 C -0.08080(18) 0.46070(14) 0.71588(14) 0.0200(7) Uani 1 1 d . . . . .
C92 C -0.1116(2) 0.48916(15) 0.75871(15) 0.0244(8) Uani 1 1 d . . . . .
H92 H -0.095827 0.524736 0.765526 0.029 Uiso 1 1 calc R U . . .
C93 C -0.1644(2) 0.46743(17) 0.79157(16) 0.0281(8) Uani 1 1 d D . . . .
C94 C -0.1905(2) 0.41599(17) 0.78250(16) 0.0285(8) Uani 1 1 d . . . . .
H94 H -0.227131 0.401208 0.804724 0.034 Uiso 1 1 calc R U . . .
C95 C -0.16151(19) 0.38705(15) 0.74011(15) 0.0240(8) Uani 1 1 d . . . . .
C96 C -0.10703(19) 0.40855(15) 0.70803(14) 0.0211(7) Uani 1 1 d . . . . .
H96 H -0.087051 0.387209 0.679979 0.025 Uiso 1 1 calc R U . . .
C97 C -0.1931(2) 0.49892(19) 0.83803(18) 0.0420(10) Uani 1 1 d D . . . .
C98 C -0.1927(2) 0.33358(17) 0.72616(17) 0.0320(9) Uani 1 1 d . . . . .
C99 C -0.00638(19) 0.46068(14) 0.61982(14) 0.0197(7) Uani 1 1 d . . . . .
C100 C -0.06508(19) 0.44257(15) 0.58869(15) 0.0218(7) Uani 1 1 d . . . . .
H100 H -0.111846 0.443122 0.604177 0.026 Uiso 1 1 calc R U . . .
C101 C -0.0571(2) 0.42376(15) 0.53575(15) 0.0245(8) Uani 1 1 d . . . . .
C102 C 0.0097(2) 0.42348(16) 0.51110(16) 0.0271(8) Uani 1 1 d . . . . .
H102 H 0.015249 0.410607 0.475080 0.033 Uiso 1 1 calc R U . . .
C103 C 0.0683(2) 0.44259(15) 0.54060(15) 0.0246(8) Uani 1 1 d . . . . .
C104 C 0.06028(19) 0.46032(15) 0.59345(14) 0.0218(7) Uani 1 1 d . . . . .
H104 H 0.101648 0.472764 0.612619 0.026 Uiso 1 1 calc R U . . .
C105 C -0.1204(2) 0.40056(18) 0.50665(17) 0.0334(9) Uani 1 1 d . . . . .
C106 C 0.1423(2) 0.44089(17) 0.51693(16) 0.0287(8) Uani 1 1 d . . . . .
B1 B 0.4997(2) 0.50934(17) 0.81517(17) 0.0216(8) Uani 1 1 d . . . . .
B2 B -0.0127(2) 0.48474(16) 0.68150(17) 0.0204(8) Uani 1 1 d . . . . .
C1_1 C 0.0037(11) 0.2585(8) 0.5368(14) 0.051(2) Uani 0.34(3) 1 d . U P G 1
C2_1 C 0.0311(11) 0.2755(8) 0.5862(11) 0.049(2) Uani 0.34(3) 1 d . U P G 1
C3_1 C 0.0071(12) 0.2577(9) 0.6343(12) 0.051(2) Uani 0.34(3) 1 d . U P G 1
H3_1 H 0.027507 0.270480 0.667325 0.061 Uiso 0.34(3) 1 calc R U P G 1
C4_1 C -0.0483(13) 0.2200(11) 0.6347(14) 0.050(2) Uani 0.34(3) 1 d . U P G 1
H4_1 H -0.064444 0.207761 0.669048 0.060 Uiso 0.34(3) 1 calc R U P G 1
C5_1 C -0.0817(18) 0.1988(15) 0.5890(17) 0.052(2) Uani 0.34(3) 1 d . U P G 1
H5_1 H -0.119548 0.173225 0.590162 0.062 Uiso 0.34(3) 1 calc R U P G 1
C6_1 C -0.0514(14) 0.2209(10) 0.5380(13) 0.052(2) Uani 0.34(3) 1 d . U P G 1
H6_1 H -0.070853 0.208651 0.504418 0.062 Uiso 0.34(3) 1 calc R U P G 1
F1_1 F 0.0269(12) 0.2758(8) 0.4917(9) 0.074(3) Uani 0.34(3) 1 d . U P G 1
F2_1 F 0.0843(11) 0.3117(8) 0.5828(9) 0.066(3) Uani 0.34(3) 1 d . U P G 1
C1_2 C -0.0112(6) 0.2496(5) 0.5313(6) 0.0450(18) Uani 0.66(3) 1 d . U P G 2
C2_2 C 0.0331(6) 0.2692(5) 0.5716(6) 0.0478(18) Uani 0.66(3) 1 d . U P G 2
C3_2 C 0.0236(7) 0.2524(5) 0.6254(6) 0.0510(19) Uani 0.66(3) 1 d . U P G 2
H3_2 H 0.053729 0.265648 0.653666 0.061 Uiso 0.66(3) 1 calc R U P G 2
C4_2 C -0.0302(7) 0.2164(6) 0.6363(7) 0.0504(18) Uani 0.66(3) 1 d . U P G 2
H4_2 H -0.038158 0.203853 0.672141 0.061 Uiso 0.66(3) 1 calc R U P G 2
C5_2 C -0.0716(9) 0.1993(8) 0.5941(8) 0.053(2) Uani 0.66(3) 1 d . U P G 2
H5_2 H -0.108097 0.173833 0.602172 0.064 Uiso 0.66(3) 1 calc R U P G 2
C6_2 C -0.0660(7) 0.2147(5) 0.5423(6) 0.0500(19) Uani 0.66(3) 1 d . U P G 2
H6_2 H -0.098108 0.202204 0.514823 0.060 Uiso 0.66(3) 1 calc R U P G 2
F1_2 F 0.0021(7) 0.2672(4) 0.4800(4) 0.069(2) Uani 0.66(3) 1 d . U P G 2
F2_2 F 0.0862(5) 0.3036(5) 0.5604(6) 0.074(3) Uani 0.66(3) 1 d . U P G 2


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
Ga1 C4 2.211(16) . ?
Ga1 C3A 2.21(3) . ?
Ga1 C4A 2.216(15) . ?
Ga1 C3 2.22(3) . ?
Ga1 C7 2.23(2) . ?
Ga1 C7A 2.27(2) . ?
Ga1 C5A 2.270(13) . ?
Ga1 C5 2.273(13) . ?
Ga1 C6 2.283(16) . ?
Ga1 C6A 2.295(15) . ?
Ga1 Ni1 2.3024(6) . ?
Ga2 C15 2.239(4) . ?
Ga2 C14 2.241(4) . ?
Ga2 C13 2.265(4) . ?
Ga2 C16 2.272(4) . ?
Ga2 C17 2.289(4) . ?
Ga2 Ni1 2.3190(6) . ?
Ga3 C24 2.224(4) . ?
Ga3 C25 2.235(4) . ?
Ga3 C23 2.235(4) . ?
Ga3 C26 2.275(4) . ?
Ga3 C27 2.275(4) . ?
Ga3 Ni1 2.3053(6) . ?
Ga3 Ga4 2.9673(6) . ?
Ga4 C37 2.189(4) . ?
Ga4 C33 2.202(4) . ?
Ga4 C36 2.209(4) . ?
Ga4 Ni1 2.2267(6) . ?
Ga4 C34 2.234(4) . ?
Ga4 C35 2.245(4) . ?
Ni1 N1 1.883(3) . ?
F1 C49 1.349(5) . ?
F2 C49 1.343(5) . ?
F3 C49 1.335(5) . ?
F4 C50 1.318(7) . ?
F5 C50 1.307(6) . ?
F6 C50 1.408(6) . ?
F4A C50 1.270(10) . ?
F5A C50 1.342(13) . ?
F6A C50 1.460(11) . ?
F7 C57 1.343(5) . ?
F8 C57 1.351(5) . ?
F9 C57 1.329(5) . ?
F10 C58 1.297(9) . ?
F11 C58 1.410(9) . ?
F12 C58 1.314(11) . ?
F10A C58 1.335(7) . ?
F11A C58 1.381(6) . ?
F12A C58 1.311(7) . ?
F13 C65 1.328(10) . ?
F14 C65 1.345(10) . ?
F15 C65 1.327(10) . ?
F13A C65 1.324(8) . ?
F14A C65 1.367(8) . ?
F15A C65 1.326(8) . ?
F16 C66 1.349(5) . ?
F17 C66 1.340(4) . ?
F18 C66 1.344(5) . ?
F19 C73 1.351(4) . ?
F20 C73 1.340(4) . ?
F21 C73 1.339(4) . ?
F22 C74 1.331(5) . ?
F23 C74 1.337(5) . ?
F24 C74 1.335(5) . ?
F25 C81 1.331(5) . ?
F26 C81 1.349(5) . ?
F27 C81 1.331(5) . ?
F28 C82 1.346(13) . ?
F29 C82 1.344(12) . ?
F30 C82 1.312(13) . ?
F28A C82 1.336(5) . ?
F29A C82 1.357(5) . ?
F30A C82 1.331(5) . ?
F31 C89 1.340(5) . ?
F32 C89 1.335(5) . ?
F33 C89 1.336(5) . ?
F34 C90 1.340(4) . ?
F35 C90 1.348(4) . ?
F36 C90 1.344(5) . ?
F37 C97 1.375(7) . ?
F38 C97 1.235(7) . ?
F39 C97 1.444(7) . ?
F37A C97 1.393(8) . ?
F38A C97 1.209(7) . ?
F39A C97 1.407(7) . ?
F40 C98 1.340(5) . ?
F41 C98 1.329(5) . ?
F42 C98 1.335(5) . ?
F43 C105 1.333(5) . ?
F44 C105 1.361(5) . ?
F45 C105 1.340(5) . ?
F46 C106 1.339(5) . ?
F47 C106 1.337(4) . ?
F48 C106 1.349(5) . ?
N1 C1 1.138(5) . ?
C1 C2 1.468(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.42(2) . ?
C3 C7 1.45(4) . ?
C3 C8 1.49(2) . ?
C4 C5 1.424(15) . ?
C4 C9 1.503(19) . ?
C5 C6 1.431(15) . ?
C5 C10 1.502(16) . ?
C6 C7 1.43(2) . ?
C6 C11 1.508(17) . ?
C7 C12 1.51(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C3A C7A 1.42(3) . ?
C3A C4A 1.436(19) . ?
C3A C8A 1.51(2) . ?
C4A C5A 1.425(14) . ?
C4A C9A 1.499(16) . ?
C5A C6A 1.419(14) . ?
C5A C10A 1.513(16) . ?
C6A C7A 1.408(18) . ?
C6A C11A 1.496(17) . ?
C7A C12A 1.52(2) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13 C14 1.420(6) . ?
C13 C17 1.422(6) . ?
C13 C18 1.502(6) . ?
C14 C15 1.435(5) . ?
C14 C19 1.491(6) . ?
C15 C16 1.432(5) . ?
C15 C20 1.495(5) . ?
C16 C17 1.433(6) . ?
C16 C21 1.489(6) . ?
C17 C22 1.504(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
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 1.427(7) . ?
C23 C27 1.435(6) . ?
C23 C28 1.494(7) . ?
C24 C25 1.430(7) . ?
C24 C29 1.502(6) . ?
C25 C26 1.421(6) . ?
C25 C30 1.499(6) . ?
C26 C27 1.427(6) . ?
C26 C31 1.507(6) . ?
C27 C32 1.498(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
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 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.427(6) . ?
C33 C37 1.431(6) . ?
C33 C38 1.493(6) . ?
C34 C35 1.432(6) . ?
C34 C39 1.501(5) . ?
C35 C36 1.430(6) . ?
C35 C40 1.497(6) . ?
C36 C37 1.431(6) . ?
C36 C41 1.504(6) . ?
C37 C42 1.500(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C48 1.401(5) . ?
C43 C44 1.402(5) . ?
C43 B1 1.638(5) . ?
C44 C45 1.389(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.394(6) . ?
C45 C49 1.486(6) . ?
C46 C47 1.378(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.389(5) . ?
C47 C50 1.492(6) . ?
C48 H48 0.9500 . ?
C51 C56 1.402(5) . ?
C51 C52 1.410(5) . ?
C51 B1 1.634(5) . ?
C52 C53 1.384(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.388(6) . ?
C53 C57 1.488(5) . ?
C54 C55 1.387(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.382(6) . ?
C55 C58 1.498(6) . ?
C56 H56 0.9500 . ?
C59 C64 1.404(5) . ?
C59 C60 1.406(5) . ?
C59 B1 1.638(5) . ?
C60 C61 1.390(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.387(5) . ?
C61 C65 1.496(6) . ?
C62 C63 1.388(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.392(5) . ?
C63 C66 1.492(5) . ?
C64 H64 0.9500 . ?
C67 C72 1.402(5) . ?
C67 C68 1.408(5) . ?
C67 B1 1.634(5) . ?
C68 C69 1.386(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.389(5) . ?
C69 C73 1.500(5) . ?
C70 C71 1.384(5) . ?
C70 H70 0.9500 . ?
C71 C72 1.389(5) . ?
C71 C74 1.500(5) . ?
C72 H72 0.9500 . ?
C75 C76 1.401(5) . ?
C75 C80 1.403(5) . ?
C75 B2 1.647(5) . ?
C76 C77 1.390(5) . ?
C76 H76 0.9500 . ?
C77 C78 1.381(5) . ?
C77 C81 1.494(5) . ?
C78 C79 1.382(5) . ?
C78 H78 0.9500 . ?
C79 C80 1.397(5) . ?
C79 C82 1.494(5) . ?
C80 H80 0.9500 . ?
C83 C84 1.398(5) . ?
C83 C88 1.413(5) . ?
C83 B2 1.627(5) . ?
C84 C85 1.389(5) . ?
C84 H84 0.9500 . ?
C85 C86 1.386(5) . ?
C85 C89 1.504(5) . ?
C86 C87 1.391(5) . ?
C86 H86 0.9500 . ?
C87 C88 1.388(5) . ?
C87 C90 1.502(5) . ?
C88 H88 0.9500 . ?
C91 C92 1.398(5) . ?
C91 C96 1.403(5) . ?
C91 B2 1.639(5) . ?
C92 C93 1.385(5) . ?
C92 H92 0.9500 . ?
C93 C94 1.390(6) . ?
C93 C97 1.490(6) . ?
C94 C95 1.382(6) . ?
C94 H94 0.9500 . ?
C95 C96 1.395(5) . ?
C95 C98 1.494(5) . ?
C96 H96 0.9500 . ?
C99 C104 1.401(5) . ?
C99 C100 1.402(5) . ?
C99 B2 1.639(5) . ?
C100 C101 1.395(5) . ?
C100 H100 0.9500 . ?
C101 C102 1.383(5) . ?
C101 C105 1.488(5) . ?
C102 C103 1.388(5) . ?
C102 H102 0.9500 . ?
C103 C104 1.384(5) . ?
C103 C106 1.496(5) . ?
C104 H104 0.9500 . ?
C1_1 F1_1 1.27(3) . ?
C1_1 C2_1 1.38(3) . ?
C1_1 C6_1 1.39(3) . ?
C2_1 F2_1 1.34(3) . ?
C2_1 C3_1 1.35(3) . ?
C3_1 C4_1 1.39(3) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.38(4) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.49(6) . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
C1_2 F1_2 1.361(15) . ?
C1_2 C6_2 1.367(14) . ?
C1_2 C2_2 1.374(14) . ?
C2_2 F2_2 1.337(14) . ?
C2_2 C3_2 1.403(16) . ?
C3_2 C4_2 1.370(17) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.356(19) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.34(3) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 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
C3A Ga1 C4A 37.8(5) . . ?
C4 Ga1 C3 37.4(5) . . ?
C4 Ga1 C7 63.4(7) . . ?
C3 Ga1 C7 38.0(9) . . ?
C3A Ga1 C7A 37.0(9) . . ?
C4A Ga1 C7A 61.1(7) . . ?
C3A Ga1 C5A 62.3(6) . . ?
C4A Ga1 C5A 37.0(4) . . ?
C7A Ga1 C5A 60.0(5) . . ?
C4 Ga1 C5 37.0(4) . . ?
C3 Ga1 C5 61.7(7) . . ?
C7 Ga1 C5 62.5(6) . . ?
C4 Ga1 C6 61.6(5) . . ?
C3 Ga1 C6 61.3(8) . . ?
C7 Ga1 C6 36.9(5) . . ?
C5 Ga1 C6 36.6(4) . . ?
C3A Ga1 C6A 62.1(7) . . ?
C4A Ga1 C6A 61.5(4) . . ?
C7A Ga1 C6A 35.9(5) . . ?
C5A Ga1 C6A 36.2(4) . . ?
C4 Ga1 Ni1 148.4(4) . . ?
C3A Ga1 Ni1 168.3(5) . . ?
C4A Ga1 Ni1 152.4(4) . . ?
C3 Ga1 Ni1 173.8(5) . . ?
C7 Ga1 Ni1 140.7(6) . . ?
C7A Ga1 Ni1 141.8(5) . . ?
C5A Ga1 Ni1 129.2(4) . . ?
C5 Ga1 Ni1 124.3(3) . . ?
C6 Ga1 Ni1 121.8(4) . . ?
C6A Ga1 Ni1 124.5(4) . . ?
C15 Ga2 C14 37.37(14) . . ?
C15 Ga2 C13 61.70(14) . . ?
C14 Ga2 C13 36.74(15) . . ?
C15 Ga2 C16 37.01(14) . . ?
C14 Ga2 C16 61.88(15) . . ?
C13 Ga2 C16 61.41(15) . . ?
C15 Ga2 C17 61.27(14) . . ?
C14 Ga2 C17 61.10(15) . . ?
C13 Ga2 C17 36.39(16) . . ?
C16 Ga2 C17 36.62(14) . . ?
C15 Ga2 Ni1 165.60(10) . . ?
C14 Ga2 Ni1 155.79(10) . . ?
C13 Ga2 Ni1 131.88(10) . . ?
C16 Ga2 Ni1 139.03(10) . . ?
C17 Ga2 Ni1 125.18(11) . . ?
C24 Ga3 C25 37.41(17) . . ?
C24 Ga3 C23 37.32(18) . . ?
C25 Ga3 C23 62.67(17) . . ?
C24 Ga3 C26 61.49(15) . . ?
C25 Ga3 C26 36.71(15) . . ?
C23 Ga3 C26 61.97(16) . . ?
C24 Ga3 C27 61.43(16) . . ?
C25 Ga3 C27 61.52(15) . . ?
C23 Ga3 C27 37.10(16) . . ?
C26 Ga3 C27 36.56(16) . . ?
C24 Ga3 Ni1 176.57(11) . . ?
C25 Ga3 Ni1 143.57(12) . . ?
C23 Ga3 Ni1 144.95(13) . . ?
C26 Ga3 Ni1 121.36(11) . . ?
C27 Ga3 Ni1 121.96(11) . . ?
C24 Ga3 Ga4 128.68(11) . . ?
C25 Ga3 Ga4 137.31(11) . . ?
C23 Ga3 Ga4 138.32(12) . . ?
C26 Ga3 Ga4 159.05(11) . . ?
C27 Ga3 Ga4 160.77(11) . . ?
Ni1 Ga3 Ga4 47.962(16) . . ?
C37 Ga4 C33 38.03(15) . . ?
C37 Ga4 C36 37.97(16) . . ?
C33 Ga4 C36 63.23(15) . . ?
C37 Ga4 Ni1 150.04(11) . . ?
C33 Ga4 Ni1 146.72(11) . . ?
C36 Ga4 Ni1 148.40(11) . . ?
C37 Ga4 C34 63.09(14) . . ?
C33 Ga4 C34 37.52(15) . . ?
C36 Ga4 C34 62.76(14) . . ?
Ni1 Ga4 C34 143.41(10) . . ?
C37 Ga4 C35 62.96(15) . . ?
C33 Ga4 C35 62.67(15) . . ?
C36 Ga4 C35 37.45(14) . . ?
Ni1 Ga4 C35 144.45(11) . . ?
C34 Ga4 C35 37.28(15) . . ?
C37 Ga4 Ga3 159.60(11) . . ?
C33 Ga4 Ga3 131.00(11) . . ?
C36 Ga4 Ga3 126.80(11) . . ?
Ni1 Ga4 Ga3 50.258(17) . . ?
C34 Ga4 Ga3 98.93(10) . . ?
C35 Ga4 Ga3 97.02(10) . . ?
N1 Ni1 Ga4 174.11(10) . . ?
N1 Ni1 Ga1 94.66(10) . . ?
Ga4 Ni1 Ga1 83.99(2) . . ?
N1 Ni1 Ga3 94.71(10) . . ?
Ga4 Ni1 Ga3 81.78(2) . . ?
Ga1 Ni1 Ga3 128.85(3) . . ?
N1 Ni1 Ga2 98.00(10) . . ?
Ga4 Ni1 Ga2 87.79(2) . . ?
Ga1 Ni1 Ga2 113.09(2) . . ?
Ga3 Ni1 Ga2 115.13(2) . . ?
C1 N1 Ni1 179.7(4) . . ?
N1 C1 C2 179.7(5) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 C7 109(2) . . ?
C4 C3 C8 127.4(18) . . ?
C7 C3 C8 123.6(17) . . ?
C4 C3 Ga1 71.0(12) . . ?
C7 C3 Ga1 71.4(15) . . ?
C8 C3 Ga1 125.8(16) . . ?
C3 C4 C5 108.1(15) . . ?
C3 C4 C9 124.2(14) . . ?
C5 C4 C9 127.5(12) . . ?
C3 C4 Ga1 71.6(12) . . ?
C5 C4 Ga1 73.9(8) . . ?
C9 C4 Ga1 123.4(11) . . ?
C4 C5 C6 107.5(12) . . ?
C4 C5 C10 125.0(12) . . ?
C6 C5 C10 127.5(11) . . ?
C4 C5 Ga1 69.1(8) . . ?
C6 C5 Ga1 72.1(8) . . ?
C10 C5 Ga1 125.8(9) . . ?
C7 C6 C5 109.4(14) . . ?
C7 C6 C11 126.9(13) . . ?
C5 C6 C11 123.7(12) . . ?
C7 C6 Ga1 69.5(11) . . ?
C5 C6 Ga1 71.3(8) . . ?
C11 C6 Ga1 126.1(10) . . ?
C6 C7 C3 105.8(17) . . ?
C6 C7 C12 124.3(16) . . ?
C3 C7 C12 129.4(18) . . ?
C6 C7 Ga1 73.6(11) . . ?
C3 C7 Ga1 70.6(15) . . ?
C12 C7 Ga1 127.2(13) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7A C3A C4A 105.8(17) . . ?
C7A C3A C8A 129.1(17) . . ?
C4A C3A C8A 124.4(16) . . ?
C7A C3A Ga1 73.6(15) . . ?
C4A C3A Ga1 71.2(11) . . ?
C8A C3A Ga1 127.3(14) . . ?
C5A C4A C3A 108.2(14) . . ?
C5A C4A C9A 123.9(11) . . ?
C3A C4A C9A 127.3(12) . . ?
C5A C4A Ga1 73.5(7) . . ?
C3A C4A Ga1 70.9(11) . . ?
C9A C4A Ga1 128.1(10) . . ?
C6A C5A C4A 108.6(11) . . ?
C6A C5A C10A 123.9(11) . . ?
C4A C5A C10A 127.5(11) . . ?
C6A C5A Ga1 72.9(7) . . ?
C4A C5A Ga1 69.4(8) . . ?
C10A C5A Ga1 124.3(9) . . ?
C7A C6A C5A 106.8(13) . . ?
C7A C6A C11A 123.2(12) . . ?
C5A C6A C11A 129.8(12) . . ?
C7A C6A Ga1 70.9(10) . . ?
C5A C6A Ga1 70.9(8) . . ?
C11A C6A Ga1 126.5(9) . . ?
C6A C7A C3A 110.5(17) . . ?
C6A C7A C12A 125.6(15) . . ?
C3A C7A C12A 123.8(16) . . ?
C6A C7A Ga1 73.1(10) . . ?
C3A C7A Ga1 69.4(15) . . ?
C12A C7A Ga1 125.1(12) . . ?
C3A C8A H8AA 109.5 . . ?
C3A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C3A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C4A C9A H9AA 109.5 . . ?
C4A C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C4A C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C5A C10A H10D 109.5 . . ?
C5A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C5A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C6A C11A H11D 109.5 . . ?
C6A C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C6A C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C7A C12A H12D 109.5 . . ?
C7A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C7A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C14 C13 C17 108.2(3) . . ?
C14 C13 C18 124.1(4) . . ?
C17 C13 C18 127.6(4) . . ?
C14 C13 Ga2 70.7(2) . . ?
C17 C13 Ga2 72.7(2) . . ?
C18 C13 Ga2 124.4(3) . . ?
C13 C14 C15 108.0(4) . . ?
C13 C14 C19 124.8(4) . . ?
C15 C14 C19 127.1(4) . . ?
C13 C14 Ga2 72.6(2) . . ?
C15 C14 Ga2 71.2(2) . . ?
C19 C14 Ga2 125.8(3) . . ?
C16 C15 C14 108.0(3) . . ?
C16 C15 C20 124.9(4) . . ?
C14 C15 C20 126.8(4) . . ?
C16 C15 Ga2 72.7(2) . . ?
C14 C15 Ga2 71.4(2) . . ?
C20 C15 Ga2 126.3(3) . . ?
C15 C16 C17 107.3(4) . . ?
C15 C16 C21 125.5(4) . . ?
C17 C16 C21 127.1(4) . . ?
C15 C16 Ga2 70.3(2) . . ?
C17 C16 Ga2 72.4(2) . . ?
C21 C16 Ga2 125.4(3) . . ?
C13 C17 C16 108.5(4) . . ?
C13 C17 C22 125.6(4) . . ?
C16 C17 C22 126.0(4) . . ?
C13 C17 Ga2 70.9(2) . . ?
C16 C17 Ga2 71.0(2) . . ?
C22 C17 Ga2 124.6(3) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C27 106.9(4) . . ?
C24 C23 C28 128.1(5) . . ?
C27 C23 C28 125.0(5) . . ?
C24 C23 Ga3 70.9(2) . . ?
C27 C23 Ga3 73.0(2) . . ?
C28 C23 Ga3 123.3(3) . . ?
C23 C24 C25 108.9(4) . . ?
C23 C24 C29 125.9(5) . . ?
C25 C24 C29 124.5(5) . . ?
C23 C24 Ga3 71.8(2) . . ?
C25 C24 Ga3 71.7(2) . . ?
C29 C24 Ga3 130.5(3) . . ?
C26 C25 C24 107.6(4) . . ?
C26 C25 C30 126.9(4) . . ?
C24 C25 C30 125.4(4) . . ?
C26 C25 Ga3 73.2(2) . . ?
C24 C25 Ga3 70.9(2) . . ?
C30 C25 Ga3 124.4(3) . . ?
C25 C26 C27 108.2(4) . . ?
C25 C26 C31 126.3(4) . . ?
C27 C26 C31 125.5(4) . . ?
C25 C26 Ga3 70.1(2) . . ?
C27 C26 Ga3 71.7(2) . . ?
C31 C26 Ga3 123.7(3) . . ?
C26 C27 C23 108.4(4) . . ?
C26 C27 C32 127.3(4) . . ?
C23 C27 C32 124.3(4) . . ?
C26 C27 Ga3 71.7(2) . . ?
C23 C27 Ga3 69.9(2) . . ?
C32 C27 Ga3 125.4(3) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C37 108.2(4) . . ?
C34 C33 C38 125.4(4) . . ?
C37 C33 C38 126.3(4) . . ?
C34 C33 Ga4 72.4(2) . . ?
C37 C33 Ga4 70.5(2) . . ?
C38 C33 Ga4 126.3(3) . . ?
C33 C34 C35 108.0(3) . . ?
C33 C34 C39 125.3(4) . . ?
C35 C34 C39 126.6(4) . . ?
C33 C34 Ga4 70.0(2) . . ?
C35 C34 Ga4 71.8(2) . . ?
C39 C34 Ga4 125.1(3) . . ?
C36 C35 C34 107.9(4) . . ?
C36 C35 C40 125.5(4) . . ?
C34 C35 C40 126.5(4) . . ?
C36 C35 Ga4 69.9(2) . . ?
C34 C35 Ga4 70.9(2) . . ?
C40 C35 Ga4 126.3(3) . . ?
C35 C36 C37 108.1(4) . . ?
C35 C36 C41 125.0(4) . . ?
C37 C36 C41 126.9(4) . . ?
C35 C36 Ga4 72.6(2) . . ?
C37 C36 Ga4 70.3(2) . . ?
C41 C36 Ga4 125.3(3) . . ?
C33 C37 C36 107.8(4) . . ?
C33 C37 C42 126.0(4) . . ?
C36 C37 C42 126.1(4) . . ?
C33 C37 Ga4 71.5(2) . . ?
C36 C37 Ga4 71.8(2) . . ?
C42 C37 Ga4 124.9(3) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 C43 C44 116.0(3) . . ?
C48 C43 B1 120.5(3) . . ?
C44 C43 B1 123.2(3) . . ?
C45 C44 C43 121.8(4) . . ?
C45 C44 H44 119.1 . . ?
C43 C44 H44 119.1 . . ?
C44 C45 C46 121.0(4) . . ?
C44 C45 C49 122.3(4) . . ?
C46 C45 C49 116.6(3) . . ?
C47 C46 C45 117.9(4) . . ?
C47 C46 H46 121.0 . . ?
C45 C46 H46 121.0 . . ?
C46 C47 C48 121.1(4) . . ?
C46 C47 C50 118.9(4) . . ?
C48 C47 C50 119.9(4) . . ?
C47 C48 C43 122.0(4) . . ?
C47 C48 H48 119.0 . . ?
C43 C48 H48 119.0 . . ?
F3 C49 F2 106.8(4) . . ?
F3 C49 F1 105.2(3) . . ?
F2 C49 F1 105.3(3) . . ?
F3 C49 C45 113.8(3) . . ?
F2 C49 C45 113.7(3) . . ?
F1 C49 C45 111.3(3) . . ?
F5 C50 F4 109.3(6) . . ?
F4A C50 F5A 114.5(17) . . ?
F5 C50 F6 103.6(4) . . ?
F4 C50 F6 104.6(7) . . ?
F4A C50 F6A 100.2(9) . . ?
F5A C50 F6A 99.4(14) . . ?
F4A C50 C47 122.3(7) . . ?
F5 C50 C47 113.9(4) . . ?
F4 C50 C47 115.8(7) . . ?
F5A C50 C47 110.0(17) . . ?
F6 C50 C47 108.5(4) . . ?
F6A C50 C47 107.0(6) . . ?
C56 C51 C52 115.2(3) . . ?
C56 C51 B1 123.1(3) . . ?
C52 C51 B1 121.4(3) . . ?
C53 C52 C51 122.7(3) . . ?
C53 C52 H52 118.6 . . ?
C51 C52 H52 118.6 . . ?
C52 C53 C54 120.5(4) . . ?
C52 C53 C57 120.7(3) . . ?
C54 C53 C57 118.8(4) . . ?
C55 C54 C53 118.0(4) . . ?
C55 C54 H54 121.0 . . ?
C53 C54 H54 121.0 . . ?
C56 C55 C54 121.4(4) . . ?
C56 C55 C58 119.6(4) . . ?
C54 C55 C58 119.0(4) . . ?
C55 C56 C51 122.2(4) . . ?
C55 C56 H56 118.9 . . ?
C51 C56 H56 118.9 . . ?
F9 C57 F7 106.7(4) . . ?
F9 C57 F8 105.7(3) . . ?
F7 C57 F8 105.0(3) . . ?
F9 C57 C53 114.1(3) . . ?
F7 C57 C53 112.8(3) . . ?
F8 C57 C53 111.8(4) . . ?
F10 C58 F12 113.0(10) . . ?
F12A C58 F10A 108.4(6) . . ?
F12A C58 F11A 105.5(5) . . ?
F10A C58 F11A 103.4(5) . . ?
F10 C58 F11 103.0(8) . . ?
F12 C58 F11 101.5(8) . . ?
F10 C58 C55 115.4(6) . . ?
F12A C58 C55 114.0(5) . . ?
F12 C58 C55 112.8(10) . . ?
F10A C58 C55 113.4(6) . . ?
F11A C58 C55 111.3(4) . . ?
F11 C58 C55 109.6(6) . . ?
C64 C59 C60 114.9(3) . . ?
C64 C59 B1 124.4(3) . . ?
C60 C59 B1 120.5(3) . . ?
C61 C60 C59 122.9(3) . . ?
C61 C60 H60 118.6 . . ?
C59 C60 H60 118.6 . . ?
C62 C61 C60 120.7(4) . . ?
C62 C61 C65 121.0(3) . . ?
C60 C61 C65 118.3(3) . . ?
C61 C62 C63 118.1(3) . . ?
C61 C62 H62 121.0 . . ?
C63 C62 H62 121.0 . . ?
C62 C63 C64 120.8(3) . . ?
C62 C63 C66 118.5(3) . . ?
C64 C63 C66 120.6(3) . . ?
C63 C64 C59 122.7(3) . . ?
C63 C64 H64 118.7 . . ?
C59 C64 H64 118.7 . . ?
F13A C65 F15A 108.3(8) . . ?
F15 C65 F13 106.9(11) . . ?
F15 C65 F14 106.4(9) . . ?
F13 C65 F14 105.9(10) . . ?
F13A C65 F14A 105.3(6) . . ?
F15A C65 F14A 103.9(8) . . ?
F13A C65 C61 114.4(6) . . ?
F15A C65 C61 113.8(8) . . ?
F15 C65 C61 112.9(8) . . ?
F13 C65 C61 112.5(10) . . ?
F14 C65 C61 111.7(10) . . ?
F14A C65 C61 110.3(6) . . ?
F17 C66 F18 106.4(3) . . ?
F17 C66 F16 105.5(3) . . ?
F18 C66 F16 106.2(3) . . ?
F17 C66 C63 112.9(3) . . ?
F18 C66 C63 113.4(3) . . ?
F16 C66 C63 111.9(3) . . ?
C72 C67 C68 115.4(3) . . ?
C72 C67 B1 121.6(3) . . ?
C68 C67 B1 122.2(3) . . ?
C69 C68 C67 122.4(3) . . ?
C69 C68 H68 118.8 . . ?
C67 C68 H68 118.8 . . ?
C68 C69 C70 120.7(3) . . ?
C68 C69 C73 120.6(3) . . ?
C70 C69 C73 118.6(3) . . ?
C71 C70 C69 118.2(3) . . ?
C71 C70 H70 120.9 . . ?
C69 C70 H70 120.9 . . ?
C70 C71 C72 121.0(3) . . ?
C70 C71 C74 119.6(3) . . ?
C72 C71 C74 119.4(3) . . ?
C71 C72 C67 122.3(3) . . ?
C71 C72 H72 118.9 . . ?
C67 C72 H72 118.9 . . ?
F21 C73 F20 107.0(3) . . ?
F21 C73 F19 105.7(3) . . ?
F20 C73 F19 106.4(3) . . ?
F21 C73 C69 112.9(3) . . ?
F20 C73 C69 113.2(3) . . ?
F19 C73 C69 111.1(3) . . ?
F22 C74 F24 106.4(3) . . ?
F22 C74 F23 106.7(3) . . ?
F24 C74 F23 105.2(3) . . ?
F22 C74 C71 113.0(3) . . ?
F24 C74 C71 111.8(3) . . ?
F23 C74 C71 113.1(3) . . ?
C76 C75 C80 114.8(3) . . ?
C76 C75 B2 120.3(3) . . ?
C80 C75 B2 124.6(3) . . ?
C77 C76 C75 123.0(3) . . ?
C77 C76 H76 118.5 . . ?
C75 C76 H76 118.5 . . ?
C78 C77 C76 120.9(3) . . ?
C78 C77 C81 120.9(3) . . ?
C76 C77 C81 118.1(3) . . ?
C77 C78 C79 117.8(3) . . ?
C77 C78 H78 121.1 . . ?
C79 C78 H78 121.1 . . ?
C78 C79 C80 121.1(3) . . ?
C78 C79 C82 119.9(3) . . ?
C80 C79 C82 119.0(3) . . ?
C79 C80 C75 122.4(3) . . ?
C79 C80 H80 118.8 . . ?
C75 C80 H80 118.8 . . ?
F27 C81 F25 106.9(3) . . ?
F27 C81 F26 105.5(3) . . ?
F25 C81 F26 105.7(3) . . ?
F27 C81 C77 113.4(3) . . ?
F25 C81 C77 113.1(3) . . ?
F26 C81 C77 111.5(3) . . ?
F30A C82 F28A 106.8(4) . . ?
F30 C82 F29 108.8(13) . . ?
F30 C82 F28 107.0(14) . . ?
F29 C82 F28 103.4(12) . . ?
F30A C82 F29A 104.9(4) . . ?
F28A C82 F29A 104.9(4) . . ?
F30 C82 C79 114.0(13) . . ?
F30A C82 C79 113.3(4) . . ?
F28A C82 C79 113.7(4) . . ?
F29 C82 C79 109.7(10) . . ?
F28 C82 C79 113.4(12) . . ?
F29A C82 C79 112.4(4) . . ?
C84 C83 C88 115.7(3) . . ?
C84 C83 B2 123.2(3) . . ?
C88 C83 B2 120.5(3) . . ?
C85 C84 C83 122.4(3) . . ?
C85 C84 H84 118.8 . . ?
C83 C84 H84 118.8 . . ?
C86 C85 C84 121.0(3) . . ?
C86 C85 C89 118.6(3) . . ?
C84 C85 C89 120.4(3) . . ?
C85 C86 C87 118.1(3) . . ?
C85 C86 H86 120.9 . . ?
C87 C86 H86 120.9 . . ?
C88 C87 C86 120.8(3) . . ?
C88 C87 C90 121.8(3) . . ?
C86 C87 C90 117.4(3) . . ?
C87 C88 C83 122.1(3) . . ?
C87 C88 H88 119.0 . . ?
C83 C88 H88 119.0 . . ?
F32 C89 F33 106.2(3) . . ?
F32 C89 F31 106.7(3) . . ?
F33 C89 F31 106.1(3) . . ?
F32 C89 C85 111.9(3) . . ?
F33 C89 C85 112.5(3) . . ?
F31 C89 C85 112.9(3) . . ?
F34 C90 F36 106.8(3) . . ?
F34 C90 F35 106.4(3) . . ?
F36 C90 F35 105.5(3) . . ?
F34 C90 C87 113.3(3) . . ?
F36 C90 C87 112.1(3) . . ?
F35 C90 C87 112.2(3) . . ?
C92 C91 C96 115.6(3) . . ?
C92 C91 B2 121.6(3) . . ?
C96 C91 B2 122.4(3) . . ?
C93 C92 C91 122.4(4) . . ?
C93 C92 H92 118.8 . . ?
C91 C92 H92 118.8 . . ?
C92 C93 C94 121.0(4) . . ?
C92 C93 C97 120.0(4) . . ?
C94 C93 C97 119.0(4) . . ?
C95 C94 C93 117.9(4) . . ?
C95 C94 H94 121.1 . . ?
C93 C94 H94 121.1 . . ?
C94 C95 C96 120.9(4) . . ?
C94 C95 C98 119.3(4) . . ?
C96 C95 C98 119.6(3) . . ?
C95 C96 C91 122.1(3) . . ?
C95 C96 H96 119.0 . . ?
C91 C96 H96 119.0 . . ?
F38 C97 F37 113.6(6) . . ?
F38A C97 F37A 111.1(7) . . ?
F38A C97 F39A 110.0(6) . . ?
F37A C97 F39A 96.4(5) . . ?
F38 C97 F39 102.0(6) . . ?
F37 C97 F39 94.1(5) . . ?
F38A C97 C93 117.5(5) . . ?
F38 C97 C93 119.8(5) . . ?
F37 C97 C93 113.3(4) . . ?
F37A C97 C93 110.2(4) . . ?
F39A C97 C93 109.7(4) . . ?
F39 C97 C93 110.0(4) . . ?
F41 C98 F42 105.9(3) . . ?
F41 C98 F40 106.3(3) . . ?
F42 C98 F40 105.4(4) . . ?
F41 C98 C95 113.4(3) . . ?
F42 C98 C95 113.4(3) . . ?
F40 C98 C95 111.8(3) . . ?
C104 C99 C100 115.4(3) . . ?
C104 C99 B2 120.1(3) . . ?
C100 C99 B2 124.4(3) . . ?
C101 C100 C99 122.2(3) . . ?
C101 C100 H100 118.9 . . ?
C99 C100 H100 118.9 . . ?
C102 C101 C100 120.9(3) . . ?
C102 C101 C105 119.5(3) . . ?
C100 C101 C105 119.5(3) . . ?
C101 C102 C103 118.0(3) . . ?
C101 C102 H102 121.0 . . ?
C103 C102 H102 121.0 . . ?
C104 C103 C102 120.9(3) . . ?
C104 C103 C106 118.8(3) . . ?
C102 C103 C106 120.3(3) . . ?
C103 C104 C99 122.6(3) . . ?
C103 C104 H104 118.7 . . ?
C99 C104 H104 118.7 . . ?
F43 C105 F45 106.5(3) . . ?
F43 C105 F44 105.4(3) . . ?
F45 C105 F44 105.3(3) . . ?
F43 C105 C101 114.0(3) . . ?
F45 C105 C101 113.4(4) . . ?
F44 C105 C101 111.5(3) . . ?
F47 C106 F46 106.4(3) . . ?
F47 C106 F48 106.1(3) . . ?
F46 C106 F48 105.7(3) . . ?
F47 C106 C103 113.1(3) . . ?
F46 C106 C103 113.3(3) . . ?
F48 C106 C103 111.7(3) . . ?
C67 B1 C51 102.8(3) . . ?
C67 B1 C43 113.0(3) . . ?
C51 B1 C43 111.0(3) . . ?
C67 B1 C59 113.1(3) . . ?
C51 B1 C59 112.4(3) . . ?
C43 B1 C59 104.9(3) . . ?
C83 B2 C99 103.4(3) . . ?
C83 B2 C91 113.4(3) . . ?
C99 B2 C91 113.9(3) . . ?
C83 B2 C75 113.9(3) . . ?
C99 B2 C75 109.4(3) . . ?
C91 B2 C75 103.2(3) . . ?
F1_1 C1_1 C2_1 123(2) . . ?
F1_1 C1_1 C6_1 120(3) . . ?
C2_1 C1_1 C6_1 117(3) . . ?
F2_1 C2_1 C3_1 122(2) . . ?
F2_1 C2_1 C1_1 115(2) . . ?
C3_1 C2_1 C1_1 123(2) . . ?
C2_1 C3_1 C4_1 119(3) . . ?
C2_1 C3_1 H3_1 120.7 . . ?
C4_1 C3_1 H3_1 120.7 . . ?
C5_1 C4_1 C3_1 125(3) . . ?
C5_1 C4_1 H4_1 117.4 . . ?
C3_1 C4_1 H4_1 117.4 . . ?
C4_1 C5_1 C6_1 112(4) . . ?
C4_1 C5_1 H5_1 124.0 . . ?
C6_1 C5_1 H5_1 124.0 . . ?
C1_1 C6_1 C5_1 123(3) . . ?
C1_1 C6_1 H6_1 118.3 . . ?
C5_1 C6_1 H6_1 118.3 . . ?
F1_2 C1_2 C6_2 122.0(10) . . ?
F1_2 C1_2 C2_2 116.3(10) . . ?
C6_2 C1_2 C2_2 121.7(13) . . ?
F2_2 C2_2 C1_2 121.1(10) . . ?
F2_2 C2_2 C3_2 119.0(10) . . ?
C1_2 C2_2 C3_2 119.8(11) . . ?
C4_2 C3_2 C2_2 118.6(12) . . ?
C4_2 C3_2 H3_2 120.7 . . ?
C2_2 C3_2 H3_2 120.7 . . ?
C5_2 C4_2 C3_2 117.8(15) . . ?
C5_2 C4_2 H4_2 121.1 . . ?
C3_2 C4_2 H4_2 121.1 . . ?
C6_2 C5_2 C4_2 126(2) . . ?
C6_2 C5_2 H5_2 116.9 . . ?
C4_2 C5_2 H5_2 116.9 . . ?
C5_2 C6_2 C1_2 115.8(16) . . ?
C5_2 C6_2 H6_2 122.1 . . ?
C1_2 C6_2 H6_2 122.1 . . ?

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
C7 C3 C4 C5 -4(2) . . . . ?
C8 C3 C4 C5 174(2) . . . . ?
Ga1 C3 C4 C5 -65.4(10) . . . . ?
C7 C3 C4 C9 -180.0(19) . . . . ?
C8 C3 C4 C9 -3(3) . . . . ?
Ga1 C3 C4 C9 118.3(15) . . . . ?
C7 C3 C4 Ga1 61.7(18) . . . . ?
C8 C3 C4 Ga1 -121(2) . . . . ?
C3 C4 C5 C6 1.6(17) . . . . ?
C9 C4 C5 C6 177.7(14) . . . . ?
Ga1 C4 C5 C6 -62.3(9) . . . . ?
C3 C4 C5 C10 -176.3(16) . . . . ?
C9 C4 C5 C10 0(2) . . . . ?
Ga1 C4 C5 C10 119.8(13) . . . . ?
C3 C4 C5 Ga1 63.9(13) . . . . ?
C9 C4 C5 Ga1 -120.0(16) . . . . ?
C4 C5 C6 C7 1.1(16) . . . . ?
C10 C5 C6 C7 179.0(14) . . . . ?
Ga1 C5 C6 C7 -59.2(11) . . . . ?
C4 C5 C6 C11 -178.1(13) . . . . ?
C10 C5 C6 C11 0(2) . . . . ?
Ga1 C5 C6 C11 121.5(14) . . . . ?
C4 C5 C6 Ga1 60.4(9) . . . . ?
C10 C5 C6 Ga1 -121.8(13) . . . . ?
C5 C6 C7 C3 -3(2) . . . . ?
C11 C6 C7 C3 175.9(19) . . . . ?
Ga1 C6 C7 C3 -63.6(17) . . . . ?
C5 C6 C7 C12 -175.5(17) . . . . ?
C11 C6 C7 C12 4(3) . . . . ?
Ga1 C6 C7 C12 124.1(19) . . . . ?
C5 C6 C7 Ga1 60.3(10) . . . . ?
C11 C6 C7 Ga1 -120.4(15) . . . . ?
C4 C3 C7 C6 4(3) . . . . ?
C8 C3 C7 C6 -173.1(19) . . . . ?
Ga1 C3 C7 C6 65.7(14) . . . . ?
C4 C3 C7 C12 176.0(18) . . . . ?
C8 C3 C7 C12 -1(4) . . . . ?
Ga1 C3 C7 C12 -123(2) . . . . ?
C4 C3 C7 Ga1 -61.4(16) . . . . ?
C8 C3 C7 Ga1 121(2) . . . . ?
C7A C3A C4A C5A 2(2) . . . . ?
C8A C3A C4A C5A 172.6(18) . . . . ?
Ga1 C3A C4A C5A -64.5(10) . . . . ?
C7A C3A C4A C9A -170.1(18) . . . . ?
C8A C3A C4A C9A 1(3) . . . . ?
Ga1 C3A C4A C9A 123.8(14) . . . . ?
C7A C3A C4A Ga1 66.1(17) . . . . ?
C8A C3A C4A Ga1 -123(2) . . . . ?
C3A C4A C5A C6A 0.1(16) . . . . ?
C9A C4A C5A C6A 172.0(13) . . . . ?
Ga1 C4A C5A C6A -62.8(9) . . . . ?
C3A C4A C5A C10A -179.0(15) . . . . ?
C9A C4A C5A C10A -7(2) . . . . ?
Ga1 C4A C5A C10A 118.1(13) . . . . ?
C3A C4A C5A Ga1 62.8(12) . . . . ?
C9A C4A C5A Ga1 -125.2(13) . . . . ?
C4A C5A C6A C7A -1.7(15) . . . . ?
C10A C5A C6A C7A 177.5(14) . . . . ?
Ga1 C5A C6A C7A -62.3(11) . . . . ?
C4A C5A C6A C11A -177.3(14) . . . . ?
C10A C5A C6A C11A 2(2) . . . . ?
Ga1 C5A C6A C11A 122.1(14) . . . . ?
C4A C5A C6A Ga1 60.6(9) . . . . ?
C10A C5A C6A Ga1 -120.3(12) . . . . ?
C5A C6A C7A C3A 3(2) . . . . ?
C11A C6A C7A C3A 178.7(18) . . . . ?
Ga1 C6A C7A C3A -59.5(17) . . . . ?
C5A C6A C7A C12A -176.3(17) . . . . ?
C11A C6A C7A C12A 0(3) . . . . ?
Ga1 C6A C7A C12A 121.5(19) . . . . ?
C5A C6A C7A Ga1 62.2(9) . . . . ?
C11A C6A C7A Ga1 -121.7(13) . . . . ?
C4A C3A C7A C6A -3(2) . . . . ?
C8A C3A C7A C6A -173.1(18) . . . . ?
Ga1 C3A C7A C6A 61.8(14) . . . . ?
C4A C3A C7A C12A 176.4(16) . . . . ?
C8A C3A C7A C12A 6(4) . . . . ?
Ga1 C3A C7A C12A -119(2) . . . . ?
C4A C3A C7A Ga1 -64.4(14) . . . . ?
C8A C3A C7A Ga1 125(2) . . . . ?
C17 C13 C14 C15 0.6(4) . . . . ?
C18 C13 C14 C15 178.0(4) . . . . ?
Ga2 C13 C14 C15 -62.9(3) . . . . ?
C17 C13 C14 C19 -174.6(4) . . . . ?
C18 C13 C14 C19 2.8(7) . . . . ?
Ga2 C13 C14 C19 121.9(4) . . . . ?
C17 C13 C14 Ga2 63.5(3) . . . . ?
C18 C13 C14 Ga2 -119.1(4) . . . . ?
C13 C14 C15 C16 -0.2(4) . . . . ?
C19 C14 C15 C16 174.8(4) . . . . ?
Ga2 C14 C15 C16 -64.0(3) . . . . ?
C13 C14 C15 C20 -174.4(4) . . . . ?
C19 C14 C15 C20 0.7(7) . . . . ?
Ga2 C14 C15 C20 121.9(4) . . . . ?
C13 C14 C15 Ga2 63.7(3) . . . . ?
C19 C14 C15 Ga2 -121.2(4) . . . . ?
C14 C15 C16 C17 -0.2(4) . . . . ?
C20 C15 C16 C17 174.1(4) . . . . ?
Ga2 C15 C16 C17 -63.3(3) . . . . ?
C14 C15 C16 C21 -177.0(4) . . . . ?
C20 C15 C16 C21 -2.7(6) . . . . ?
Ga2 C15 C16 C21 119.9(4) . . . . ?
C14 C15 C16 Ga2 63.1(3) . . . . ?
C20 C15 C16 Ga2 -122.6(4) . . . . ?
C14 C13 C17 C16 -0.7(4) . . . . ?
C18 C13 C17 C16 -178.1(4) . . . . ?
Ga2 C13 C17 C16 61.4(3) . . . . ?
C14 C13 C17 C22 178.5(4) . . . . ?
C18 C13 C17 C22 1.2(7) . . . . ?
Ga2 C13 C17 C22 -119.4(4) . . . . ?
C14 C13 C17 Ga2 -62.2(3) . . . . ?
C18 C13 C17 Ga2 120.5(4) . . . . ?
C15 C16 C17 C13 0.6(4) . . . . ?
C21 C16 C17 C13 177.3(4) . . . . ?
Ga2 C16 C17 C13 -61.3(3) . . . . ?
C15 C16 C17 C22 -178.6(4) . . . . ?
C21 C16 C17 C22 -1.9(7) . . . . ?
Ga2 C16 C17 C22 119.4(4) . . . . ?
C15 C16 C17 Ga2 61.9(3) . . . . ?
C21 C16 C17 Ga2 -121.4(4) . . . . ?
C27 C23 C24 C25 2.2(4) . . . . ?
C28 C23 C24 C25 179.7(4) . . . . ?
Ga3 C23 C24 C25 -62.5(3) . . . . ?
C27 C23 C24 C29 -168.1(4) . . . . ?
C28 C23 C24 C29 9.4(7) . . . . ?
Ga3 C23 C24 C29 127.2(4) . . . . ?
C27 C23 C24 Ga3 64.6(3) . . . . ?
C28 C23 C24 Ga3 -117.8(5) . . . . ?
C23 C24 C25 C26 -2.0(4) . . . . ?
C29 C24 C25 C26 168.5(4) . . . . ?
Ga3 C24 C25 C26 -64.5(3) . . . . ?
C23 C24 C25 C30 -178.3(4) . . . . ?
C29 C24 C25 C30 -7.9(7) . . . . ?
Ga3 C24 C25 C30 119.2(4) . . . . ?
C23 C24 C25 Ga3 62.5(3) . . . . ?
C29 C24 C25 Ga3 -127.0(4) . . . . ?
C24 C25 C26 C27 1.0(4) . . . . ?
C30 C25 C26 C27 177.3(4) . . . . ?
Ga3 C25 C26 C27 -62.0(3) . . . . ?
C24 C25 C26 C31 -179.2(4) . . . . ?
C30 C25 C26 C31 -2.9(7) . . . . ?
Ga3 C25 C26 C31 117.8(4) . . . . ?
C24 C25 C26 Ga3 63.0(3) . . . . ?
C30 C25 C26 Ga3 -120.7(4) . . . . ?
C25 C26 C27 C23 0.4(4) . . . . ?
C31 C26 C27 C23 -179.4(4) . . . . ?
Ga3 C26 C27 C23 -60.6(3) . . . . ?
C25 C26 C27 C32 -178.0(4) . . . . ?
C31 C26 C27 C32 2.2(7) . . . . ?
Ga3 C26 C27 C32 121.1(4) . . . . ?
C25 C26 C27 Ga3 60.9(3) . . . . ?
C31 C26 C27 Ga3 -118.9(4) . . . . ?
C24 C23 C27 C26 -1.6(4) . . . . ?
C28 C23 C27 C26 -179.2(4) . . . . ?
Ga3 C23 C27 C26 61.7(3) . . . . ?
C24 C23 C27 C32 176.9(4) . . . . ?
C28 C23 C27 C32 -0.8(7) . . . . ?
Ga3 C23 C27 C32 -119.9(4) . . . . ?
C24 C23 C27 Ga3 -63.3(3) . . . . ?
C28 C23 C27 Ga3 119.1(4) . . . . ?
C37 C33 C34 C35 -0.3(4) . . . . ?
C38 C33 C34 C35 175.4(4) . . . . ?
Ga4 C33 C34 C35 -62.1(2) . . . . ?
C37 C33 C34 C39 -178.7(3) . . . . ?
C38 C33 C34 C39 -3.0(6) . . . . ?
Ga4 C33 C34 C39 119.5(4) . . . . ?
C37 C33 C34 Ga4 61.8(3) . . . . ?
C38 C33 C34 Ga4 -122.5(4) . . . . ?
C33 C34 C35 C36 0.6(4) . . . . ?
C39 C34 C35 C36 178.9(3) . . . . ?
Ga4 C34 C35 C36 -60.4(3) . . . . ?
C33 C34 C35 C40 -177.4(4) . . . . ?
C39 C34 C35 C40 0.9(6) . . . . ?
Ga4 C34 C35 C40 121.6(4) . . . . ?
C33 C34 C35 Ga4 61.0(2) . . . . ?
C39 C34 C35 Ga4 -120.6(4) . . . . ?
C34 C35 C36 C37 -0.6(4) . . . . ?
C40 C35 C36 C37 177.4(4) . . . . ?
Ga4 C35 C36 C37 -61.7(3) . . . . ?
C34 C35 C36 C41 -177.6(4) . . . . ?
C40 C35 C36 C41 0.4(6) . . . . ?
Ga4 C35 C36 C41 121.4(4) . . . . ?
C34 C35 C36 Ga4 61.1(2) . . . . ?
C40 C35 C36 Ga4 -120.9(4) . . . . ?
C34 C33 C37 C36 -0.1(4) . . . . ?
C38 C33 C37 C36 -175.8(4) . . . . ?
Ga4 C33 C37 C36 63.0(3) . . . . ?
C34 C33 C37 C42 176.7(4) . . . . ?
C38 C33 C37 C42 1.0(7) . . . . ?
Ga4 C33 C37 C42 -120.2(4) . . . . ?
C34 C33 C37 Ga4 -63.1(3) . . . . ?
C38 C33 C37 Ga4 121.3(4) . . . . ?
C35 C36 C37 C33 0.4(4) . . . . ?
C41 C36 C37 C33 177.3(4) . . . . ?
Ga4 C36 C37 C33 -62.8(3) . . . . ?
C35 C36 C37 C42 -176.4(4) . . . . ?
C41 C36 C37 C42 0.5(7) . . . . ?
Ga4 C36 C37 C42 120.4(4) . . . . ?
C35 C36 C37 Ga4 63.2(3) . . . . ?
C41 C36 C37 Ga4 -119.9(4) . . . . ?
C48 C43 C44 C45 2.7(5) . . . . ?
B1 C43 C44 C45 177.8(3) . . . . ?
C43 C44 C45 C46 -0.3(6) . . . . ?
C43 C44 C45 C49 -176.6(3) . . . . ?
C44 C45 C46 C47 -1.8(6) . . . . ?
C49 C45 C46 C47 174.8(3) . . . . ?
C45 C46 C47 C48 1.3(6) . . . . ?
C45 C46 C47 C50 -176.3(4) . . . . ?
C46 C47 C48 C43 1.3(6) . . . . ?
C50 C47 C48 C43 178.8(4) . . . . ?
C44 C43 C48 C47 -3.2(5) . . . . ?
B1 C43 C48 C47 -178.4(3) . . . . ?
C44 C45 C49 F3 -134.4(4) . . . . ?
C46 C45 C49 F3 49.1(5) . . . . ?
C44 C45 C49 F2 -11.8(5) . . . . ?
C46 C45 C49 F2 171.7(3) . . . . ?
C44 C45 C49 F1 106.9(4) . . . . ?
C46 C45 C49 F1 -69.6(5) . . . . ?
C46 C47 C50 F4A -4.8(12) . . . . ?
C48 C47 C50 F4A 177.6(11) . . . . ?
C46 C47 C50 F5 76.4(6) . . . . ?
C48 C47 C50 F5 -101.2(6) . . . . ?
C46 C47 C50 F4 -155.6(7) . . . . ?
C48 C47 C50 F4 26.8(8) . . . . ?
C46 C47 C50 F5A -143.5(15) . . . . ?
C48 C47 C50 F5A 38.9(15) . . . . ?
C46 C47 C50 F6 -38.4(5) . . . . ?
C48 C47 C50 F6 144.0(4) . . . . ?
C46 C47 C50 F6A 109.5(8) . . . . ?
C48 C47 C50 F6A -68.1(8) . . . . ?
C56 C51 C52 C53 0.0(6) . . . . ?
B1 C51 C52 C53 -174.4(4) . . . . ?
C51 C52 C53 C54 -0.4(6) . . . . ?
C51 C52 C53 C57 -177.4(4) . . . . ?
C52 C53 C54 C55 -0.4(6) . . . . ?
C57 C53 C54 C55 176.6(4) . . . . ?
C53 C54 C55 C56 1.6(6) . . . . ?
C53 C54 C55 C58 -178.0(4) . . . . ?
C54 C55 C56 C51 -2.1(6) . . . . ?
C58 C55 C56 C51 177.6(4) . . . . ?
C52 C51 C56 C55 1.2(6) . . . . ?
B1 C51 C56 C55 175.5(4) . . . . ?
C52 C53 C57 F9 -12.1(6) . . . . ?
C54 C53 C57 F9 170.8(4) . . . . ?
C52 C53 C57 F7 -134.1(4) . . . . ?
C54 C53 C57 F7 48.8(5) . . . . ?
C52 C53 C57 F8 107.8(4) . . . . ?
C54 C53 C57 F8 -69.3(5) . . . . ?
C56 C55 C58 F10 -17.3(12) . . . . ?
C54 C55 C58 F10 162.4(12) . . . . ?
C56 C55 C58 F12A -98.8(8) . . . . ?
C54 C55 C58 F12A 80.9(8) . . . . ?
C56 C55 C58 F12 114.7(9) . . . . ?
C54 C55 C58 F12 -65.7(9) . . . . ?
C56 C55 C58 F10A 136.5(6) . . . . ?
C54 C55 C58 F10A -43.8(8) . . . . ?
C56 C55 C58 F11A 20.4(7) . . . . ?
C54 C55 C58 F11A -160.0(6) . . . . ?
C56 C55 C58 F11 -133.0(8) . . . . ?
C54 C55 C58 F11 46.7(9) . . . . ?
C64 C59 C60 C61 2.2(5) . . . . ?
B1 C59 C60 C61 177.0(4) . . . . ?
C59 C60 C61 C62 -0.5(6) . . . . ?
C59 C60 C61 C65 -177.8(4) . . . . ?
C60 C61 C62 C63 -1.2(6) . . . . ?
C65 C61 C62 C63 176.0(4) . . . . ?
C61 C62 C63 C64 1.1(6) . . . . ?
C61 C62 C63 C66 -174.4(3) . . . . ?
C62 C63 C64 C59 0.8(6) . . . . ?
C66 C63 C64 C59 176.2(3) . . . . ?
C60 C59 C64 C63 -2.4(5) . . . . ?
B1 C59 C64 C63 -177.0(3) . . . . ?
C62 C61 C65 F13A -6.5(11) . . . . ?
C60 C61 C65 F13A 170.8(10) . . . . ?
C62 C61 C65 F15A 118.7(10) . . . . ?
C60 C61 C65 F15A -64.0(10) . . . . ?
C62 C61 C65 F15 -101.1(13) . . . . ?
C60 C61 C65 F15 76.2(13) . . . . ?
C62 C61 C65 F13 137.7(11) . . . . ?
C60 C61 C65 F13 -45.0(12) . . . . ?
C62 C61 C65 F14 18.8(13) . . . . ?
C60 C61 C65 F14 -163.9(13) . . . . ?
C62 C61 C65 F14A -125.0(9) . . . . ?
C60 C61 C65 F14A 52.3(10) . . . . ?
C62 C63 C66 F17 -41.0(5) . . . . ?
C64 C63 C66 F17 143.5(4) . . . . ?
C62 C63 C66 F18 -162.0(3) . . . . ?
C64 C63 C66 F18 22.5(5) . . . . ?
C62 C63 C66 F16 77.9(4) . . . . ?
C64 C63 C66 F16 -97.6(4) . . . . ?
C72 C67 C68 C69 -1.0(5) . . . . ?
B1 C67 C68 C69 -170.9(3) . . . . ?
C67 C68 C69 C70 0.9(6) . . . . ?
C67 C68 C69 C73 -176.9(3) . . . . ?
C68 C69 C70 C71 -0.1(5) . . . . ?
C73 C69 C70 C71 177.8(3) . . . . ?
C69 C70 C71 C72 -0.6(6) . . . . ?
C69 C70 C71 C74 -177.6(3) . . . . ?
C70 C71 C72 C67 0.5(6) . . . . ?
C74 C71 C72 C67 177.5(3) . . . . ?
C68 C67 C72 C71 0.3(5) . . . . ?
B1 C67 C72 C71 170.2(3) . . . . ?
C68 C69 C73 F21 -138.9(3) . . . . ?
C70 C69 C73 F21 43.2(5) . . . . ?
C68 C69 C73 F20 -17.1(5) . . . . ?
C70 C69 C73 F20 165.0(3) . . . . ?
C68 C69 C73 F19 102.5(4) . . . . ?
C70 C69 C73 F19 -75.4(4) . . . . ?
C70 C71 C74 F22 -29.0(5) . . . . ?
C72 C71 C74 F22 153.9(3) . . . . ?
C70 C71 C74 F24 90.9(4) . . . . ?
C72 C71 C74 F24 -86.1(4) . . . . ?
C70 C71 C74 F23 -150.5(3) . . . . ?
C72 C71 C74 F23 32.5(5) . . . . ?
C80 C75 C76 C77 -2.1(5) . . . . ?
B2 C75 C76 C77 -176.6(3) . . . . ?
C75 C76 C77 C78 1.1(6) . . . . ?
C75 C76 C77 C81 179.0(3) . . . . ?
C76 C77 C78 C79 0.3(5) . . . . ?
C81 C77 C78 C79 -177.6(4) . . . . ?
C77 C78 C79 C80 -0.5(6) . . . . ?
C77 C78 C79 C82 179.4(3) . . . . ?
C78 C79 C80 C75 -0.6(6) . . . . ?
C82 C79 C80 C75 179.5(3) . . . . ?
C76 C75 C80 C79 1.8(5) . . . . ?
B2 C75 C80 C79 176.1(3) . . . . ?
C78 C77 C81 F27 -8.7(5) . . . . ?
C76 C77 C81 F27 173.3(3) . . . . ?
C78 C77 C81 F25 -130.8(4) . . . . ?
C76 C77 C81 F25 51.3(5) . . . . ?
C78 C77 C81 F26 110.2(4) . . . . ?
C76 C77 C81 F26 -67.7(5) . . . . ?
C78 C79 C82 F30 -94(2) . . . . ?
C80 C79 C82 F30 86(2) . . . . ?
C78 C79 C82 F30A 115.8(5) . . . . ?
C80 C79 C82 F30A -64.3(6) . . . . ?
C78 C79 C82 F28A -6.4(7) . . . . ?
C80 C79 C82 F28A 173.5(6) . . . . ?
C78 C79 C82 F29 27.9(17) . . . . ?
C80 C79 C82 F29 -152.1(16) . . . . ?
C78 C79 C82 F28 143.0(17) . . . . ?
C80 C79 C82 F28 -37.1(17) . . . . ?
C78 C79 C82 F29A -125.4(5) . . . . ?
C80 C79 C82 F29A 54.5(6) . . . . ?
C88 C83 C84 C85 0.3(5) . . . . ?
B2 C83 C84 C85 171.2(3) . . . . ?
C83 C84 C85 C86 -0.5(6) . . . . ?
C83 C84 C85 C89 177.6(4) . . . . ?
C84 C85 C86 C87 -0.1(6) . . . . ?
C89 C85 C86 C87 -178.3(3) . . . . ?
C85 C86 C87 C88 1.0(6) . . . . ?
C85 C86 C87 C90 -177.4(3) . . . . ?
C86 C87 C88 C83 -1.3(6) . . . . ?
C90 C87 C88 C83 177.0(3) . . . . ?
C84 C83 C88 C87 0.6(5) . . . . ?
B2 C83 C88 C87 -170.5(3) . . . . ?
C86 C85 C89 F32 80.0(5) . . . . ?
C84 C85 C89 F32 -98.1(4) . . . . ?
C86 C85 C89 F33 -39.4(5) . . . . ?
C84 C85 C89 F33 142.4(4) . . . . ?
C86 C85 C89 F31 -159.5(4) . . . . ?
C84 C85 C89 F31 22.3(5) . . . . ?
C88 C87 C90 F34 -3.3(5) . . . . ?
C86 C87 C90 F34 175.1(3) . . . . ?
C88 C87 C90 F36 117.8(4) . . . . ?
C86 C87 C90 F36 -63.8(5) . . . . ?
C88 C87 C90 F35 -123.8(4) . . . . ?
C86 C87 C90 F35 54.6(5) . . . . ?
C96 C91 C92 C93 0.3(5) . . . . ?
B2 C91 C92 C93 -173.5(3) . . . . ?
C91 C92 C93 C94 -1.5(6) . . . . ?
C91 C92 C93 C97 177.5(4) . . . . ?
C92 C93 C94 C95 0.8(6) . . . . ?
C97 C93 C94 C95 -178.2(4) . . . . ?
C93 C94 C95 C96 0.9(6) . . . . ?
C93 C94 C95 C98 -174.7(4) . . . . ?
C94 C95 C96 C91 -2.1(6) . . . . ?
C98 C95 C96 C91 173.5(3) . . . . ?
C92 C91 C96 C95 1.4(5) . . . . ?
B2 C91 C96 C95 175.3(3) . . . . ?
C92 C93 C97 F38A -93.0(8) . . . . ?
C94 C93 C97 F38A 86.0(8) . . . . ?
C92 C93 C97 F38 69.5(8) . . . . ?
C94 C93 C97 F38 -111.5(7) . . . . ?
C92 C93 C97 F37 -152.0(5) . . . . ?
C94 C93 C97 F37 27.0(6) . . . . ?
C92 C93 C97 F37A 35.6(6) . . . . ?
C94 C93 C97 F37A -145.4(5) . . . . ?
C92 C93 C97 F39A 140.5(5) . . . . ?
C94 C93 C97 F39A -40.5(6) . . . . ?
C92 C93 C97 F39 -48.1(6) . . . . ?
C94 C93 C97 F39 130.9(5) . . . . ?
C94 C95 C98 F41 -36.8(5) . . . . ?
C96 C95 C98 F41 147.5(4) . . . . ?
C94 C95 C98 F42 -157.6(4) . . . . ?
C96 C95 C98 F42 26.7(5) . . . . ?
C94 C95 C98 F40 83.4(5) . . . . ?
C96 C95 C98 F40 -92.3(5) . . . . ?
C104 C99 C100 C101 2.1(5) . . . . ?
B2 C99 C100 C101 178.2(3) . . . . ?
C99 C100 C101 C102 -1.6(6) . . . . ?
C99 C100 C101 C105 174.5(4) . . . . ?
C100 C101 C102 C103 -0.2(6) . . . . ?
C105 C101 C102 C103 -176.3(4) . . . . ?
C101 C102 C103 C104 1.3(6) . . . . ?
C101 C102 C103 C106 177.2(4) . . . . ?
C102 C103 C104 C99 -0.7(6) . . . . ?
C106 C103 C104 C99 -176.7(3) . . . . ?
C100 C99 C104 C103 -1.0(5) . . . . ?
B2 C99 C104 C103 -177.2(3) . . . . ?
C102 C101 C105 F43 -160.1(4) . . . . ?
C100 C101 C105 F43 23.7(5) . . . . ?
C102 C101 C105 F45 -38.0(5) . . . . ?
C100 C101 C105 F45 145.8(4) . . . . ?
C102 C101 C105 F44 80.7(5) . . . . ?
C100 C101 C105 F44 -95.5(4) . . . . ?
C104 C103 C106 F47 -151.5(4) . . . . ?
C102 C103 C106 F47 32.5(5) . . . . ?
C104 C103 C106 F46 -30.4(5) . . . . ?
C102 C103 C106 F46 153.6(4) . . . . ?
C104 C103 C106 F48 88.9(4) . . . . ?
C102 C103 C106 F48 -87.1(4) . . . . ?
C72 C67 B1 C51 -86.0(4) . . . . ?
C68 C67 B1 C51 83.3(4) . . . . ?
C72 C67 B1 C43 33.7(5) . . . . ?
C68 C67 B1 C43 -157.1(3) . . . . ?
C72 C67 B1 C59 152.6(3) . . . . ?
C68 C67 B1 C59 -38.1(5) . . . . ?
C56 C51 B1 C67 -95.8(4) . . . . ?
C52 C51 B1 C67 78.2(4) . . . . ?
C56 C51 B1 C43 143.2(4) . . . . ?
C52 C51 B1 C43 -42.8(5) . . . . ?
C56 C51 B1 C59 26.2(5) . . . . ?
C52 C51 B1 C59 -159.8(3) . . . . ?
C48 C43 B1 C67 -147.1(3) . . . . ?
C44 C43 B1 C67 38.1(5) . . . . ?
C48 C43 B1 C51 -32.3(5) . . . . ?
C44 C43 B1 C51 152.8(3) . . . . ?
C48 C43 B1 C59 89.3(4) . . . . ?
C44 C43 B1 C59 -85.6(4) . . . . ?
C64 C59 B1 C67 -28.8(5) . . . . ?
C60 C59 B1 C67 156.9(3) . . . . ?
C64 C59 B1 C51 -144.7(3) . . . . ?
C60 C59 B1 C51 41.0(5) . . . . ?
C64 C59 B1 C43 94.7(4) . . . . ?
C60 C59 B1 C43 -79.6(4) . . . . ?
C84 C83 B2 C99 -89.6(4) . . . . ?
C88 C83 B2 C99 80.9(4) . . . . ?
C84 C83 B2 C91 146.6(3) . . . . ?
C88 C83 B2 C91 -43.0(5) . . . . ?
C84 C83 B2 C75 29.0(5) . . . . ?
C88 C83 B2 C75 -160.6(3) . . . . ?
C104 C99 B2 C83 81.0(4) . . . . ?
C100 C99 B2 C83 -94.9(4) . . . . ?
C104 C99 B2 C91 -155.5(3) . . . . ?
C100 C99 B2 C91 28.6(5) . . . . ?
C104 C99 B2 C75 -40.7(4) . . . . ?
C100 C99 B2 C75 143.4(3) . . . . ?
C92 C91 B2 C83 -37.2(5) . . . . ?
C96 C91 B2 C83 149.4(3) . . . . ?
C92 C91 B2 C99 -155.1(3) . . . . ?
C96 C91 B2 C99 31.5(5) . . . . ?
C92 C91 B2 C75 86.5(4) . . . . ?
C96 C91 B2 C75 -87.0(4) . . . . ?
C76 C75 B2 C83 -151.6(3) . . . . ?
C80 C75 B2 C83 34.4(5) . . . . ?
C76 C75 B2 C99 -36.5(4) . . . . ?
C80 C75 B2 C99 149.5(3) . . . . ?
C76 C75 B2 C91 85.0(4) . . . . ?
C80 C75 B2 C91 -89.0(4) . . . . ?
F1_1 C1_1 C2_1 F2_1 -0.1(3) . . . . ?
C6_1 C1_1 C2_1 F2_1 179.9(3) . . . . ?
F1_1 C1_1 C2_1 C3_1 179.9(3) . . . . ?
C6_1 C1_1 C2_1 C3_1 -0.1(2) . . . . ?
F2_1 C2_1 C3_1 C4_1 -179.9(3) . . . . ?
C1_1 C2_1 C3_1 C4_1 0.0(2) . . . . ?
C2_1 C3_1 C4_1 C5_1 -0.1(5) . . . . ?
C3_1 C4_1 C5_1 C6_1 0.2(6) . . . . ?
F1_1 C1_1 C6_1 C5_1 -179.8(4) . . . . ?
C2_1 C1_1 C6_1 C5_1 0.2(5) . . . . ?
C4_1 C5_1 C6_1 C1_1 -0.3(6) . . . . ?
F1_2 C1_2 C2_2 F2_2 -0.1(12) . . . . ?
C6_2 C1_2 C2_2 F2_2 -179.6(8) . . . . ?
F1_2 C1_2 C2_2 C3_2 -179.0(8) . . . . ?
C6_2 C1_2 C2_2 C3_2 1.5(13) . . . . ?
F2_2 C2_2 C3_2 C4_2 -178.8(9) . . . . ?
C1_2 C2_2 C3_2 C4_2 0.1(14) . . . . ?
C2_2 C3_2 C4_2 C5_2 -0.4(14) . . . . ?
C3_2 C4_2 C5_2 C6_2 -1.1(17) . . . . ?
C4_2 C5_2 C6_2 C1_2 2.6(16) . . . . ?
F1_2 C1_2 C6_2 C5_2 177.8(9) . . . . ?
C2_2 C1_2 C6_2 C5_2 -2.8(14) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C6_1^a H6_1^a F21 0.95 2.57 3.51(3) 168.6 4_565 yes
C6_2^b H6_2^b F21 0.95 2.54 3.440(17) 157.3 4_565 yes

_diffrn_measurement_ambient_temperature_make 'Oxford Cryostream'
_vrf_PLAT910_mo_SteJo46_0m_a     
;PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          8 Note  
RESPONSE: Due to large unit cell dimensions additional reflections were affected
 by the beamstop and omitted for refinement.
;
####################################################################### 
# 
# 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_SteJo12_0m
_audit_block_doi                 10.5517/ccdc.csd.cc2mk8t9
_database_code_depnum_ccdc_archive 'CCDC 2429681'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/acs.inorgchem.5c02296 2025
loop_
_audit_author_name
_audit_author_address
'Johannes Stephan'
;Technical University of Munich
Germany
;
_audit_update_record             
;
2025-05-20 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V149 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;

loop_
_publ_author_phone
''
''
''
''
'+49 (0)89 289 13081'
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C76 H42 B2 F48 N6 Ni'
_chemical_formula_moiety         ?
_chemical_formula_weight         2031.48
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.5145(8)
_cell_length_b                   16.2457(7)
_cell_length_c                   16.9220(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.637(2)
_cell_angle_gamma                90
_cell_volume                     4144.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8671
_cell_measurement_theta_min      2.3915
_cell_measurement_theta_max      26.363
_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_F_000             2020
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6449
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS 2016/2 (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           
;Diffractometer operator            Johannes Stephan
scanspeed                           0.4-1 s per frame
dx                                  46 mm
1252 frames measured in 7 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'TXS rotating anode'
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_source_current           50.0
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 16
_diffrn_measurement_device       'three-angle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            60706
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_av_R_equivalents  0.1248
_diffrn_reflns_theta_min         1.843
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7313
_reflns_number_gt                5402
_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       
'Bruker BIS V6.2.16/2021-10-23 and APEX4 2021.10-0'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL (Sheldrick, 2015), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'Mercury (Macrae, 2008), PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0251P)²+3.7805P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7313
_refine_ls_number_parameters     697
_refine_ls_number_restraints     552
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1079
_refine_ls_wR_factor_gt          0.0973
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.147
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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 0.500000 0.500000 0.500000 0.03598(16) Uani 1 2 d S . P . .
F1 F 0.28237(11) 0.99819(12) 0.48498(12) 0.0543(5) Uani 1 1 d . . . . .
F2 F 0.39468(14) 1.04946(11) 0.45087(12) 0.0538(5) Uani 1 1 d . . . . .
F3 F 0.41153(13) 0.95242(12) 0.53618(10) 0.0534(5) Uani 1 1 d . . . . .
F4A F 0.1761(4) 0.7212(3) 0.2243(3) 0.0363(12) Uani 0.628(7) 1 d D U P A 1
F5A F 0.10806(19) 0.8206(2) 0.2682(4) 0.0685(15) Uani 0.628(7) 1 d D U P A 1
F6A F 0.1657(3) 0.7245(3) 0.34667(18) 0.0437(11) Uani 0.628(7) 1 d D U P A 1
F4B F 0.1306(5) 0.7658(6) 0.3325(4) 0.067(2) Uani 0.372(7) 1 d D U P A 2
F5B F 0.1868(7) 0.7052(4) 0.2443(5) 0.037(2) Uani 0.372(7) 1 d D U P A 2
F6B F 0.1246(4) 0.8210(3) 0.2178(4) 0.0546(17) Uani 0.372(7) 1 d D U P A 2
F7 F 0.47871(14) 0.49535(11) 0.23659(12) 0.0616(6) Uani 1 1 d . . . . .
F8 F 0.35059(12) 0.54566(10) 0.18572(13) 0.0544(6) Uani 1 1 d . . . . .
F9 F 0.42281(11) 0.48513(10) 0.11027(11) 0.0432(4) Uani 1 1 d . . . . .
F10A F 0.6591(10) 0.6316(4) 0.0251(8) 0.051(3) Uani 0.246(10) 1 d D U P B 1
F11A F 0.6826(9) 0.7591(8) 0.0542(10) 0.059(3) Uani 0.246(10) 1 d D U P B 1
F12A F 0.5718(6) 0.7205(10) -0.0356(5) 0.062(3) Uani 0.246(10) 1 d D U P B 1
F10B F 0.6541(3) 0.77507(18) 0.0285(3) 0.0420(10) Uani 0.754(10) 1 d D U P B 2
F11B F 0.5867(3) 0.6739(4) -0.0364(2) 0.0697(14) Uani 0.754(10) 1 d D U P B 2
F12B F 0.6975(3) 0.6543(3) 0.0632(4) 0.0685(15) Uani 0.754(10) 1 d D U P B 2
F13 F 0.35096(11) 0.91860(11) -0.04793(10) 0.0440(4) Uani 1 1 d . . . . .
F14 F 0.27077(10) 1.00892(13) -0.00721(10) 0.0543(5) Uani 1 1 d . . . . .
F15 F 0.37279(10) 1.04725(10) -0.06536(9) 0.0370(4) Uani 1 1 d . . . . .
F16A F 0.6391(11) 1.1311(14) 0.2654(12) 0.047(4) Uani 0.23(2) 1 d D U P C 1
F17A F 0.5243(12) 1.2025(12) 0.2398(15) 0.045(4) Uani 0.23(2) 1 d D U P C 1
F18A F 0.5998(19) 1.1869(12) 0.1493(8) 0.054(4) Uani 0.23(2) 1 d D U P C 1
F16B F 0.5561(6) 1.2057(3) 0.1481(2) 0.0561(17) Uani 0.77(2) 1 d D U P C 2
F17B F 0.6479(3) 1.1350(4) 0.2380(5) 0.0502(14) Uani 0.77(2) 1 d D U P C 2
F18B F 0.5275(4) 1.1813(4) 0.2629(4) 0.0470(13) Uani 0.77(2) 1 d D U P C 2
F19 F 0.84223(12) 0.86322(15) 0.25798(12) 0.0664(6) Uani 1 1 d . . . . .
F20 F 0.82560(12) 0.97691(12) 0.31583(14) 0.0639(6) Uani 1 1 d . . . . .
F21 F 0.90856(10) 0.88332(12) 0.38162(12) 0.0526(5) Uani 1 1 d . . . . .
F22 F 0.72753(14) 0.68373(11) 0.53528(11) 0.0540(5) Uani 1 1 d . . . . .
F23 F 0.75281(11) 0.80218(12) 0.59063(9) 0.0468(5) Uani 1 1 d . . . . .
F24 F 0.62004(11) 0.75696(11) 0.55521(10) 0.0430(4) Uani 1 1 d . . . . .
N1 N 0.53710(16) 0.38779(17) 0.46350(15) 0.0397(6) Uani 1 1 d . . . . .
N2 N 0.43161(16) 0.44253(16) 0.57634(15) 0.0380(6) Uani 1 1 d . . . . .
N3 N 0.38542(17) 0.50196(16) 0.40821(16) 0.0386(6) Uani 1 1 d . . . . .
C1 C 0.5640(2) 0.3264(2) 0.45041(19) 0.0425(8) Uani 1 1 d . . . . .
C2 C 0.5995(3) 0.2462(2) 0.4352(3) 0.0722(12) Uani 1 1 d . . . . .
H2A H 0.627894 0.250582 0.389352 0.108 Uiso 1 1 calc R U . . .
H2B H 0.551150 0.206002 0.422125 0.108 Uiso 1 1 calc R U . . .
H2C H 0.643354 0.228230 0.483763 0.108 Uiso 1 1 calc R U . . .
C3 C 0.38967(18) 0.41786(18) 0.61795(18) 0.0318(6) Uani 1 1 d . . . . .
C4 C 0.33547(18) 0.38737(18) 0.67080(17) 0.0336(7) Uani 1 1 d . . . . .
H4A H 0.371816 0.353051 0.713580 0.050 Uiso 1 1 calc R U . . .
H4B H 0.286481 0.354515 0.638912 0.050 Uiso 1 1 calc R U . . .
H4C H 0.311528 0.433962 0.695593 0.050 Uiso 1 1 calc R U . . .
C5 C 0.3195(2) 0.50962(18) 0.36222(18) 0.0330(7) Uani 1 1 d . . . . .
C6 C 0.23490(19) 0.5205(2) 0.30457(18) 0.0388(7) Uani 1 1 d . . . . .
H6A H 0.213791 0.467236 0.280408 0.058 Uiso 1 1 calc R U . . .
H6B H 0.242049 0.558587 0.261644 0.058 Uiso 1 1 calc R U . . .
H6C H 0.191687 0.543087 0.332666 0.058 Uiso 1 1 calc R U . . .
C7 C 0.41444(15) 0.84926(15) 0.29903(14) 0.0194(5) Uani 1 1 d . . . . .
C8 C 0.41959(16) 0.90428(15) 0.36349(15) 0.0218(5) Uani 1 1 d . . . . .
H8 H 0.473466 0.933351 0.383431 0.026 Uiso 1 1 calc R U . . .
C9 C 0.34919(16) 0.91827(15) 0.39970(15) 0.0224(6) Uani 1 1 d . . . . .
C10 C 0.27033(16) 0.87541(16) 0.37360(15) 0.0235(6) Uani 1 1 d . . . . .
H10 H 0.222392 0.883537 0.398829 0.028 Uiso 1 1 calc R U . . .
C11 C 0.26327(16) 0.82082(15) 0.31026(15) 0.0229(6) Uani 1 1 d D U . . .
C12 C 0.33297(16) 0.80853(15) 0.27260(15) 0.0217(5) Uani 1 1 d . . . . .
H12 H 0.325153 0.771641 0.227910 0.026 Uiso 1 1 calc R U . . .
C13 C 0.35870(18) 0.97890(17) 0.46691(17) 0.0305(6) Uani 1 1 d . . . . .
C14 C 0.17787(18) 0.77499(17) 0.28202(16) 0.0358(7) Uani 1 1 d D U . . .
C15 C 0.49955(15) 0.76080(15) 0.19797(14) 0.0200(5) Uani 1 1 d . . . . .
C16 C 0.46205(15) 0.68448(15) 0.20684(15) 0.0215(5) Uani 1 1 d . . . . .
H16 H 0.427903 0.678575 0.246303 0.026 Uiso 1 1 calc R U . . .
C17 C 0.47279(16) 0.61650(16) 0.15996(15) 0.0230(6) Uani 1 1 d . . . . .
C18 C 0.52460(16) 0.62113(16) 0.10375(15) 0.0242(6) Uani 1 1 d . . . . .
H18 H 0.532288 0.574716 0.071966 0.029 Uiso 1 1 calc R U . . .
C19 C 0.56482(16) 0.69565(16) 0.09542(15) 0.0240(6) Uani 1 1 d D U . . .
C20 C 0.55113(16) 0.76351(16) 0.13968(15) 0.0231(6) Uani 1 1 d . . . . .
H20 H 0.577561 0.814287 0.130550 0.028 Uiso 1 1 calc R U . . .
C21 C 0.43124(18) 0.53630(17) 0.17251(17) 0.0299(6) Uani 1 1 d . . . . .
C22 C 0.62394(18) 0.70028(16) 0.03755(17) 0.0344(6) Uani 1 1 d D U . . .
C23 C 0.48630(15) 0.92573(15) 0.19579(15) 0.0205(5) Uani 1 1 d . . . . .
C24 C 0.43135(15) 0.92559(16) 0.11752(15) 0.0225(6) Uani 1 1 d . . . . .
H24 H 0.402090 0.876009 0.096833 0.027 Uiso 1 1 calc R U . . .
C25 C 0.41796(16) 0.99563(16) 0.06875(16) 0.0249(6) Uani 1 1 d . . . . .
C26 C 0.46004(17) 1.06844(17) 0.09619(17) 0.0287(6) Uani 1 1 d . . . . .
H26 H 0.451555 1.116225 0.062886 0.034 Uiso 1 1 calc R U . . .
C27 C 0.51496(17) 1.07013(16) 0.17348(17) 0.0276(6) Uani 1 1 d D U . . .
C28 C 0.52664(16) 1.00058(16) 0.22237(16) 0.0238(6) Uani 1 1 d . . . . .
H28 H 0.563381 1.004112 0.275794 0.029 Uiso 1 1 calc R U . . .
C29 C 0.35432(18) 0.99271(19) -0.01199(17) 0.0336(7) Uani 1 1 d . . . . .
C30 C 0.5634(2) 1.14746(18) 0.20509(19) 0.0384(7) Uani 1 1 d D U . . .
C31 C 0.59318(16) 0.84125(15) 0.31992(14) 0.0196(5) Uani 1 1 d . . . . .
C32 C 0.67093(16) 0.86865(15) 0.30016(15) 0.0223(6) Uani 1 1 d . . . . .
H32 H 0.666938 0.892982 0.248374 0.027 Uiso 1 1 calc R U . . .
C33 C 0.75350(16) 0.86167(16) 0.35315(16) 0.0241(6) Uani 1 1 d . . . . .
C34 C 0.76268(17) 0.82706(16) 0.42934(16) 0.0254(6) Uani 1 1 d . . . . .
H34 H 0.819199 0.822667 0.466008 0.030 Uiso 1 1 calc R U . . .
C35 C 0.68690(16) 0.79902(15) 0.45048(15) 0.0231(6) Uani 1 1 d . . . . .
C36 C 0.60449(16) 0.80595(15) 0.39709(15) 0.0211(5) Uani 1 1 d . . . . .
H36 H 0.553822 0.786005 0.413467 0.025 Uiso 1 1 calc R U . . .
C37 C 0.83259(18) 0.89622(19) 0.32767(18) 0.0355(7) Uani 1 1 d . . . . .
C38 C 0.69629(18) 0.76101(17) 0.53230(16) 0.0293(6) Uani 1 1 d . . . . .
B1 B 0.49720(18) 0.84318(18) 0.25365(17) 0.0201(6) Uani 1 1 d . . . . .


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 N1 2.050(3) 3_666 ?
Ni1 N1 2.050(3) . ?
Ni1 N3 2.067(3) . ?
Ni1 N3 2.067(3) 3_666 ?
Ni1 N2 2.077(3) . ?
Ni1 N2 2.077(3) 3_666 ?
F1 C13 1.328(3) . ?
F2 C13 1.331(3) . ?
F3 C13 1.333(3) . ?
F4A C14 1.307(4) . ?
F5A C14 1.287(4) . ?
F6A C14 1.416(4) . ?
F4B C14 1.260(4) . ?
F5B C14 1.325(5) . ?
F6B C14 1.414(5) . ?
F7 C21 1.336(3) . ?
F8 C21 1.331(3) . ?
F9 C21 1.324(3) . ?
F10A C22 1.282(6) . ?
F11A C22 1.304(6) . ?
F12A C22 1.350(6) . ?
F10B C22 1.324(4) . ?
F11B C22 1.319(4) . ?
F12B C22 1.347(4) . ?
F13 C29 1.344(3) . ?
F14 C29 1.344(3) . ?
F15 C29 1.343(3) . ?
F16A C30 1.388(11) . ?
F17A C30 1.295(11) . ?
F18A C30 1.368(9) . ?
F16B C30 1.337(4) . ?
F17B C30 1.314(5) . ?
F18B C30 1.352(5) . ?
F19 C37 1.336(3) . ?
F20 C37 1.327(3) . ?
F21 C37 1.326(3) . ?
F22 C38 1.342(3) . ?
F23 C38 1.335(3) . ?
F24 C38 1.331(3) . ?
N1 C1 1.123(4) . ?
N2 C3 1.138(4) . ?
N3 C5 1.137(4) . ?
C1 C2 1.461(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.452(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.449(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.398(3) . ?
C7 C12 1.403(3) . ?
C7 B1 1.647(3) . ?
C8 C9 1.391(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(4) . ?
C9 C13 1.485(4) . ?
C10 C11 1.376(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(3) . ?
C11 C14 1.496(4) . ?
C12 H12 0.9500 . ?
C15 C16 1.393(3) . ?
C15 C20 1.410(3) . ?
C15 B1 1.642(4) . ?
C16 C17 1.392(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(3) . ?
C17 C21 1.491(4) . ?
C18 C19 1.384(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.377(4) . ?
C19 C22 1.493(3) . ?
C20 H20 0.9500 . ?
C23 C28 1.393(4) . ?
C23 C24 1.396(4) . ?
C23 B1 1.645(4) . ?
C24 C25 1.392(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.378(4) . ?
C25 C29 1.486(4) . ?
C26 C27 1.383(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(4) . ?
C27 C30 1.496(4) . ?
C28 H28 0.9500 . ?
C31 C32 1.398(3) . ?
C31 C36 1.399(3) . ?
C31 B1 1.640(4) . ?
C32 C33 1.384(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(4) . ?
C33 C37 1.502(3) . ?
C34 C35 1.384(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.385(4) . ?
C35 C38 1.491(4) . ?
C36 H36 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
N1 Ni1 N1 180.0 3_666 . ?
N1 Ni1 N3 87.71(10) 3_666 . ?
N1 Ni1 N3 92.29(10) . . ?
N1 Ni1 N3 92.29(10) 3_666 3_666 ?
N1 Ni1 N3 87.71(10) . 3_666 ?
N3 Ni1 N3 180.0 . 3_666 ?
N1 Ni1 N2 89.51(9) 3_666 . ?
N1 Ni1 N2 90.49(9) . . ?
N3 Ni1 N2 89.97(9) . . ?
N3 Ni1 N2 90.03(9) 3_666 . ?
N1 Ni1 N2 90.49(9) 3_666 3_666 ?
N1 Ni1 N2 89.51(9) . 3_666 ?
N3 Ni1 N2 90.03(9) . 3_666 ?
N3 Ni1 N2 89.97(9) 3_666 3_666 ?
N2 Ni1 N2 180.0 . 3_666 ?
C1 N1 Ni1 173.1(3) . . ?
C3 N2 Ni1 173.4(2) . . ?
C5 N3 Ni1 172.7(2) . . ?
N1 C1 C2 178.8(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 C4 179.2(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C5 C6 178.9(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C12 115.6(2) . . ?
C8 C7 B1 119.6(2) . . ?
C12 C7 B1 124.5(2) . . ?
C9 C8 C7 122.8(2) . . ?
C9 C8 H8 118.6 . . ?
C7 C8 H8 118.6 . . ?
C10 C9 C8 120.2(2) . . ?
C10 C9 C13 119.9(2) . . ?
C8 C9 C13 119.9(2) . . ?
C11 C10 C9 118.3(2) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C10 C11 C12 121.4(2) . . ?
C10 C11 C14 118.1(2) . . ?
C12 C11 C14 120.5(2) . . ?
C11 C12 C7 121.6(2) . . ?
C11 C12 H12 119.2 . . ?
C7 C12 H12 119.2 . . ?
F1 C13 F2 106.5(2) . . ?
F1 C13 F3 105.7(2) . . ?
F2 C13 F3 104.9(2) . . ?
F1 C13 C9 113.6(2) . . ?
F2 C13 C9 112.7(2) . . ?
F3 C13 C9 112.9(2) . . ?
F5A C14 F4A 112.4(4) . . ?
F4B C14 F5B 111.7(5) . . ?
F4B C14 F6B 104.8(4) . . ?
F5B C14 F6B 101.0(4) . . ?
F5A C14 F6A 102.4(3) . . ?
F4A C14 F6A 102.0(3) . . ?
F4B C14 C11 117.1(3) . . ?
F5A C14 C11 114.6(3) . . ?
F4A C14 C11 115.6(3) . . ?
F5B C14 C11 113.2(5) . . ?
F6B C14 C11 107.2(3) . . ?
F6A C14 C11 108.1(3) . . ?
C16 C15 C20 115.1(2) . . ?
C16 C15 B1 126.7(2) . . ?
C20 C15 B1 118.0(2) . . ?
C17 C16 C15 122.4(2) . . ?
C17 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C18 C17 C16 121.0(2) . . ?
C18 C17 C21 119.1(2) . . ?
C16 C17 C21 119.9(2) . . ?
C19 C18 C17 117.8(2) . . ?
C19 C18 H18 121.1 . . ?
C17 C18 H18 121.1 . . ?
C20 C19 C18 120.9(2) . . ?
C20 C19 C22 120.9(2) . . ?
C18 C19 C22 118.2(2) . . ?
C19 C20 C15 122.8(2) . . ?
C19 C20 H20 118.6 . . ?
C15 C20 H20 118.6 . . ?
F9 C21 F8 106.6(2) . . ?
F9 C21 F7 105.4(2) . . ?
F8 C21 F7 106.3(2) . . ?
F9 C21 C17 113.6(2) . . ?
F8 C21 C17 112.3(2) . . ?
F7 C21 C17 112.1(2) . . ?
F10A C22 F11A 111.8(7) . . ?
F11B C22 F10B 106.0(3) . . ?
F11B C22 F12B 105.9(3) . . ?
F10B C22 F12B 104.5(3) . . ?
F10A C22 F12A 104.4(6) . . ?
F11A C22 F12A 104.9(7) . . ?
F10A C22 C19 114.5(5) . . ?
F11A C22 C19 113.6(7) . . ?
F11B C22 C19 113.9(2) . . ?
F10B C22 C19 114.3(3) . . ?
F12B C22 C19 111.4(3) . . ?
F12A C22 C19 106.6(5) . . ?
C28 C23 C24 115.8(2) . . ?
C28 C23 B1 123.0(2) . . ?
C24 C23 B1 121.2(2) . . ?
C25 C24 C23 122.2(2) . . ?
C25 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C26 C25 C24 120.6(2) . . ?
C26 C25 C29 119.8(2) . . ?
C24 C25 C29 119.5(2) . . ?
C25 C26 C27 118.2(2) . . ?
C25 C26 H26 120.9 . . ?
C27 C26 H26 120.9 . . ?
C26 C27 C28 120.9(2) . . ?
C26 C27 C30 120.0(2) . . ?
C28 C27 C30 119.1(3) . . ?
C27 C28 C23 122.2(2) . . ?
C27 C28 H28 118.9 . . ?
C23 C28 H28 118.9 . . ?
F15 C29 F14 105.8(2) . . ?
F15 C29 F13 106.2(2) . . ?
F14 C29 F13 105.5(2) . . ?
F15 C29 C25 113.3(2) . . ?
F14 C29 C25 112.3(2) . . ?
F13 C29 C25 113.0(2) . . ?
F17B C30 F16B 108.8(4) . . ?
F17B C30 F18B 107.2(4) . . ?
F16B C30 F18B 104.8(3) . . ?
F17A C30 F18A 107.7(8) . . ?
F17A C30 F16A 101.8(12) . . ?
F18A C30 F16A 100.4(9) . . ?
F17A C30 C27 119.4(10) . . ?
F17B C30 C27 112.9(4) . . ?
F16B C30 C27 112.7(3) . . ?
F18B C30 C27 110.0(4) . . ?
F18A C30 C27 113.6(6) . . ?
F16A C30 C27 111.6(10) . . ?
C32 C31 C36 115.4(2) . . ?
C32 C31 B1 121.7(2) . . ?
C36 C31 B1 122.7(2) . . ?
C33 C32 C31 122.5(2) . . ?
C33 C32 H32 118.7 . . ?
C31 C32 H32 118.7 . . ?
C34 C33 C32 120.9(2) . . ?
C34 C33 C37 120.5(2) . . ?
C32 C33 C37 118.5(2) . . ?
C33 C34 C35 117.9(2) . . ?
C33 C34 H34 121.1 . . ?
C35 C34 H34 121.1 . . ?
C34 C35 C36 120.9(2) . . ?
C34 C35 C38 118.2(2) . . ?
C36 C35 C38 120.8(2) . . ?
C35 C36 C31 122.4(2) . . ?
C35 C36 H36 118.8 . . ?
C31 C36 H36 118.8 . . ?
F21 C37 F20 106.7(2) . . ?
F21 C37 F19 106.1(2) . . ?
F20 C37 F19 106.6(2) . . ?
F21 C37 C33 113.4(2) . . ?
F20 C37 C33 111.7(2) . . ?
F19 C37 C33 111.9(2) . . ?
F24 C38 F23 106.5(2) . . ?
F24 C38 F22 106.3(2) . . ?
F23 C38 F22 105.8(2) . . ?
F24 C38 C35 113.1(2) . . ?
F23 C38 C35 112.5(2) . . ?
F22 C38 C35 112.2(2) . . ?
C31 B1 C15 103.73(19) . . ?
C31 B1 C23 111.8(2) . . ?
C15 B1 C23 109.62(19) . . ?
C31 B1 C7 111.37(19) . . ?
C15 B1 C7 116.2(2) . . ?
C23 B1 C7 104.27(19) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C4 H4B F13 0.98 2.54 3.180(3) 122.8 2_545 yes
C4 H4C F20 0.98 2.46 3.329(3) 147.0 4_576 yes
C6 H6B F5B^b 0.98 2.52 3.200(8) 126.0 . yes
C6 H6B F8 0.98 2.36 3.022(3) 124.6 . yes

_diffrn_measurement_ambient_temperature_make 'Oxford Cryostream'
_vrf_RINTA01_SteJo12_0m          
;PROBLEM: The value of Rint is greater than 0.12
RESPONSE: Due to a small sized crystal, the Rint value remained greater than 
0.12.
;
_vrf_PLAT911_SteJo12_0m          
;PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.595          8 Report
RESPONSE: Additional reflections were affected by the beamstop and omitted for 
refinement.
;
