#------------------------------------------------------------------------------
#$Date: 2019-07-04 12:31:48 +0300 (Thu, 04 Jul 2019) $
#$Revision: 216746 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/19/1551982.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1551982
loop_
_publ_author_name
'Joseph A. B. Abdalla'
'Alexa Caise'
'Christian P. Sindlinger'
'Remi Tirfoin'
'Amber L. Thompson'
'Alison J. Edwards'
'Simon Aldridge'
_publ_section_title
;
 Structural snapshots of concerted double E-H bond activation at a
 transition metal centre
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              1256
_journal_page_last               1262
_journal_paper_doi               10.1038/nchem.2792
_journal_volume                  9
_journal_year                    2017
_chemical_absolute_configuration .
_chemical_compound_source        .
_chemical_formula_moiety
'C76 H117 Ga2 N4 P Rh, C16 Al F36 O4, 0.5(C6 H5 F)'
_chemical_formula_sum            'C95 H119.5 Al F36.5 Ga2 N4 O4 P Rh'
_chemical_formula_weight         2375.26
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                95.6299(12)
_cell_angle_beta                 90.1027(13)
_cell_angle_gamma                91.1299(12)
_cell_formula_units_Z            2
_cell_length_a                   13.5818(2)
_cell_length_b                   19.8497(3)
_cell_length_c                   19.8951(3)
_cell_measurement_reflns_used    50154
_cell_measurement_temperature    150
_cell_measurement_theta_max      77
_cell_measurement_theta_min      4
_cell_volume                     5336.67(14)
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            103810
_diffrn_reflns_theta_full        75.088
_diffrn_reflns_theta_max         76.621
_diffrn_reflns_theta_min         3.001
_diffrn_standards_decay_%        .
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.054
_exptl_absorpt_correction_T_max  0.53
_exptl_absorpt_correction_T_min  0.44
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_crystal_colour            clear_intense_red
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2426.001
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
The discrete Fourier transform of the void region were treated as
contributions to the A and B parts of the calculated structure factors.
;
_refine_diff_density_max         0.78
_refine_diff_density_min         -1.05
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9958
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1505
_refine_ls_number_reflns         22206
_refine_ls_number_restraints     1824
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.0040115
_refine_ls_shift/su_mean         0.0001088
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick
 w=1/[σ²(F²) + ( 0.05P)² + 6.15P]
 ,where P=(max(Fo²,0) + 2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0935
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0935
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              24
_reflns_limit_k_min              -24
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                21223
_reflns_number_total             22285
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.44
_oxford_diffrn_Wilson_scale      0.12
_oxford_refine_ls_r_factor_ref   0.0374
_oxford_refine_ls_scale          3.099(15)
_oxford_reflns_number_all        22206
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            1000005.cif
_cod_data_source_block           PCOD1000005
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C95 H119.50 Al1 F36.50 Ga2 N4 O4 P1 Rh1'
_cod_database_code               1551982
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Rh1 Rh 0.940768(9) 0.750637(7) 0.249953(7) 0.0142 1.0000 Uani . . . . . .
Ga1 Ga 1.059795(16) 0.673410(11) 0.277587(11) 0.0148 1.0000 Uani . . . . . .
N1 N 1.06310(12) 0.63659(9) 0.36539(8) 0.0191 1.0000 Uani . . . . . .
C1 C 1.14652(19) 0.59148(15) 0.46096(12) 0.0357 1.0000 Uani . . . . . .
C2 C 1.14189(16) 0.60635(11) 0.38815(11) 0.0240 1.0000 Uani . . . . . .
C3 C 1.22062(16) 0.58508(12) 0.34739(11) 0.0257 1.0000 Uani . . . . . .
C4 C 1.22700(15) 0.58300(10) 0.27747(11) 0.0210 1.0000 Uani . . . . . .
C5 C 1.30941(17) 0.54089(12) 0.24576(12) 0.0288 1.0000 Uani . . . . . .
C6 C 1.30025(17) 0.97463(12) 0.28918(13) 0.0291 1.0000 Uani . . . . . .
C7 C 1.23175(15) 0.92598(10) 0.24773(11) 0.0214 1.0000 Uani . . . . . .
C8 C 1.23876(15) 0.92589(11) 0.17796(11) 0.0238 1.0000 Uani . . . . . .
C9 C 1.16821(15) 0.90421(11) 0.12941(11) 0.0231 1.0000 Uani . . . . . .
C10 C 1.18765(19) 0.92122(14) 0.05825(12) 0.0338 1.0000 Uani . . . . . .
C11 C 0.97524(15) 0.63351(11) 0.40663(10) 0.0204 1.0000 Uani . . . . . .
C12 C 0.95277(16) 0.68650(11) 0.45529(10) 0.0226 1.0000 Uani . . . . . .
C13 C 0.87309(17) 0.67748(12) 0.49821(11) 0.0273 1.0000 Uani . . . . . .
C14 C 0.81799(18) 0.61809(13) 0.49284(12) 0.0298 1.0000 Uani . . . . . .
C15 C 0.83999(17) 0.56671(12) 0.44340(12) 0.0282 1.0000 Uani . . . . . .
C16 C 0.91894(16) 0.57290(11) 0.39939(11) 0.0230 1.0000 Uani . . . . . .
C17 C 1.01189(16) 0.75248(12) 0.46426(11) 0.0254 1.0000 Uani . . . . . .
C18 C 0.94072(18) 0.51451(11) 0.34648(11) 0.0267 1.0000 Uani . . . . . .
C21 C 1.18018(15) 0.60230(10) 0.16655(10) 0.0188 1.0000 Uani . . . . . .
C22 C 1.12155(16) 0.55194(10) 0.13024(11) 0.0217 1.0000 Uani . . . . . .
C23 C 1.14331(18) 0.53514(11) 0.06236(11) 0.0283 1.0000 Uani . . . . . .
C24 C 1.21780(19) 0.56817(12) 0.03063(12) 0.0319 1.0000 Uani . . . . . .
C25 C 1.27310(18) 0.61851(12) 0.06665(12) 0.0291 1.0000 Uani . . . . . .
C26 C 1.25672(15) 0.63606(11) 0.13535(11) 0.0220 1.0000 Uani . . . . . .
C27 C 1.03967(16) 0.51366(11) 0.16313(11) 0.0244 1.0000 Uani . . . . . .
C28 C 1.32425(15) 0.68921(11) 0.17288(11) 0.0238 1.0000 Uani . . . . . .
C31 C 0.95365(18) 0.81024(12) 0.43967(13) 0.0312 1.0000 Uani . . . . . .
C32 C 1.0449(2) 0.76951(14) 0.53751(13) 0.0385 1.0000 Uani . . . . . .
C33 C 0.8552(2) 0.50265(15) 0.29671(14) 0.0413 1.0000 Uani . . . . . .
C34 C 0.9638(3) 0.44938(15) 0.37786(16) 0.0558 1.0000 Uani . . . . . .
C35 C 0.95327(19) 0.49471(13) 0.11498(13) 0.0345 1.0000 Uani . . . . . .
C36 C 1.0788(2) 0.45026(13) 0.19099(15) 0.0388 1.0000 Uani . . . . . .
C37 C 1.30035(18) 0.75978(12) 0.15407(13) 0.0317 1.0000 Uani . . . . . .
C38 C 1.43340(17) 0.67551(14) 0.15862(15) 0.0363 1.0000 Uani . . . . . .
N2 N 1.16553(12) 0.61498(8) 0.23890(8) 0.0176 1.0000 Uani . . . . . .
N4 N 1.08410(13) 0.87189(9) 0.14389(9) 0.0199 1.0000 Uani . . . . . .
C41 C 1.16563(15) 0.89832(10) 0.35185(10) 0.0204 1.0000 Uani . . . . . .
C42 C 1.11438(16) 0.95331(11) 0.38350(11) 0.0238 1.0000 Uani . . . . . .
C43 C 1.12256(17) 0.96638(12) 0.45363(12) 0.0294 1.0000 Uani . . . . . .
C44 C 1.17934(18) 0.92634(13) 0.49086(12) 0.0327 1.0000 Uani . . . . . .
C45 C 1.22824(18) 0.87193(13) 0.45877(12) 0.0301 1.0000 Uani . . . . . .
C46 C 1.22262(15) 0.85637(11) 0.38895(11) 0.0227 1.0000 Uani . . . . . .
C47 C 1.05057(17) 0.99826(11) 0.34458(12) 0.0283 1.0000 Uani . . . . . .
C48 C 1.28105(16) 0.79745(11) 0.35560(11) 0.0255 1.0000 Uani . . . . . .
C51 C 1.00611(15) 0.86935(11) 0.09323(10) 0.0225 1.0000 Uani . . . . . .
C52 C 1.00257(16) 0.81758(12) 0.04036(11) 0.0258 1.0000 Uani . . . . . .
C53 C 0.92896(19) 0.81896(14) -0.00858(12) 0.0333 1.0000 Uani . . . . . .
C54 C 0.86075(19) 0.86992(15) -0.00459(14) 0.0386 1.0000 Uani . . . . . .
C55 C 0.86553(18) 0.92072(14) 0.04773(14) 0.0353 1.0000 Uani . . . . . .
C56 C 0.93828(17) 0.92259(12) 0.09780(12) 0.0279 1.0000 Uani . . . . . .
C57 C 1.07464(17) 0.76002(13) 0.03506(12) 0.0288 1.0000 Uani . . . . . .
C58 C 0.9435(2) 0.98095(13) 0.15314(14) 0.0352 1.0000 Uani . . . . . .
P1 P 0.76859(3) 0.74896(2) 0.23550(2) 0.0159 1.0000 Uani . . . . . .
Ga2 Ga 1.064853(17) 0.830207(12) 0.228506(12) 0.0155 1.0000 Uani . . . . . .
N3 N 1.16561(12) 0.88803(9) 0.27848(9) 0.0191 1.0000 Uani . . . . . .
C61 C 0.94328(18) 0.97551(14) 0.34809(15) 0.0376 1.0000 Uani . . . . . .
C62 C 1.0613(2) 1.07341(13) 0.37033(18) 0.0459 1.0000 Uani . . . . . .
C63 C 1.3030(2) 0.74412(13) 0.40349(15) 0.0375 1.0000 Uani . . . . . .
C64 C 1.37949(17) 0.82037(13) 0.32692(13) 0.0328 1.0000 Uani . . . . . .
C65 C 1.0269(2) 0.69696(14) 0.05969(15) 0.0379 1.0000 Uani . . . . . .
C66 C 1.1153(2) 0.74402(18) -0.03605(15) 0.0495 1.0000 Uani . . . . . .
C67 C 0.8449(2) 1.01638(16) 0.16479(18) 0.0503 1.0000 Uani . . . . . .
C68 C 1.0206(2) 1.03446(16) 0.1408(2) 0.0574 1.0000 Uani . . . . . .
C71 C 0.73037(15) 0.70369(10) 0.15364(10) 0.0201 1.0000 Uani . . . . . .
C72 C 0.77079(16) 0.63150(11) 0.14337(11) 0.0247 1.0000 Uani . . . . . .
C73 C 0.72546(19) 0.59368(12) 0.07951(13) 0.0326 1.0000 Uani . . . . . .
C74 C 0.7503(2) 0.63005(14) 0.01783(13) 0.0378 1.0000 Uani . . . . . .
C75 C 0.7195(2) 0.70406(13) 0.02754(12) 0.0345 1.0000 Uani . . . . . .
C76 C 0.76058(17) 0.74139(11) 0.09299(11) 0.0252 1.0000 Uani . . . . . .
C81 C 0.71453(14) 0.83443(10) 0.23229(10) 0.0192 1.0000 Uani . . . . . .
C82 C 0.60919(15) 0.83523(11) 0.20343(12) 0.0239 1.0000 Uani . . . . . .
C83 C 0.57455(17) 0.90803(12) 0.20086(13) 0.0307 1.0000 Uani . . . . . .
C84 C 0.58017(18) 0.94834(12) 0.26996(14) 0.0330 1.0000 Uani . . . . . .
C85 C 0.68342(17) 0.94724(11) 0.29985(13) 0.0282 1.0000 Uani . . . . . .
C86 C 0.71781(16) 0.87459(10) 0.30246(11) 0.0226 1.0000 Uani . . . . . .
C91 C 0.68205(14) 0.71434(10) 0.29793(10) 0.0196 1.0000 Uani . . . . . .
C92 C 0.72200(16) 0.72329(11) 0.37051(11) 0.0239 1.0000 Uani . . . . . .
C93 C 0.63846(18) 0.71250(13) 0.42024(12) 0.0312 1.0000 Uani . . . . . .
C94 C 0.58927(19) 0.64288(13) 0.40549(13) 0.0354 1.0000 Uani . . . . . .
C95 C 0.55673(17) 0.62994(12) 0.33201(13) 0.0316 1.0000 Uani . . . . . .
C96 C 0.64100(16) 0.64191(11) 0.28301(12) 0.0244 1.0000 Uani . . . . . .
Al1 Al 0.49601(5) 0.24479(3) 0.21171(3) 0.0191 1.0000 Uani . . . . . .
O1 O 0.50183(13) 0.19684(8) 0.13458(8) 0.0283 1.0000 Uani . . . . . .
C111 C 0.50953(17) 0.13522(11) 0.10039(11) 0.0262 1.0000 Uani . . . . . .
C112 C 0.6134(2) 0.10593(13) 0.10921(15) 0.0376 1.0000 Uani . . . . . .
C113 C 0.4907(3) 0.14226(16) 0.02463(15) 0.0539 1.0000 Uani . . . . . .
C114 C 0.43189(19) 0.08443(12) 0.12525(15) 0.0368 1.0000 Uani . . . . . .
F11 F 0.68230(13) 0.15334(10) 0.10587(13) 0.0679 1.0000 Uani . . . . . .
F12 F 0.63395(14) 0.05552(9) 0.06245(10) 0.0556 1.0000 Uani . . . . . .
F13 F 0.62167(13) 0.08227(9) 0.16928(9) 0.0491 1.0000 Uani . . . . . .
F14 F 0.5687(2) 0.17189(12) -0.00195(11) 0.0853 1.0000 Uani . . . . . .
F15 F 0.4141(2) 0.18024(11) 0.01628(10) 0.0788 1.0000 Uani . . . . . .
F16 F 0.4749(2) 0.08313(11) -0.01154(10) 0.0848 1.0000 Uani . . . . . .
F17 F 0.42883(14) 0.09017(9) 0.19200(9) 0.0510 1.0000 Uani . . . . . .
F18 F 0.45059(14) 0.02015(8) 0.10453(11) 0.0551 1.0000 Uani . . . . . .
F19 F 0.34206(13) 0.09676(10) 0.10438(13) 0.0679 1.0000 Uani . . . . . .
O2 O 0.58403(13) 0.21590(9) 0.26336(9) 0.0351 1.0000 Uani . . . . . .
C121 C 0.6206(2) 0.21088(13) 0.32578(13) 0.0352 1.0000 Uani . . . . . .
C122 C 0.5486(3) 0.17042(19) 0.36709(16) 0.0554 1.0000 Uani . . . . . .
C123 C 0.6428(3) 0.28020(17) 0.36341(17) 0.0601 1.0000 Uani . . . . . .
C124 C 0.7175(3) 0.17034(17) 0.31660(19) 0.0538 1.0000 Uani . . . . . .
F21 F 0.59302(18) 0.14460(13) 0.41890(11) 0.0768 1.0000 Uani . . . . . .
F22 F 0.50607(17) 0.11952(11) 0.32940(11) 0.0672 1.0000 Uani . . . . . .
F23 F 0.47611(19) 0.20983(15) 0.39237(11) 0.0813 1.0000 Uani . . . . . .
F24 F 0.5664(2) 0.32140(11) 0.35418(11) 0.0811 1.0000 Uani . . . . . .
F25 F 0.7235(2) 0.30879(11) 0.33983(13) 0.0801 1.0000 Uani . . . . . .
F26 F 0.6553(2) 0.27841(12) 0.42929(11) 0.0896 1.0000 Uani . . . . . .
F27 F 0.77188(17) 0.17637(13) 0.37351(13) 0.0794 1.0000 Uani . . . . . .
F28 F 0.77193(15) 0.19239(13) 0.26799(13) 0.0720 1.0000 Uani . . . . . .
F29 F 0.69891(19) 0.10500(10) 0.30175(13) 0.0732 1.0000 Uani . . . . . .
O3 O 0.51519(10) 0.32768(7) 0.19656(7) 0.0268 1.0000 Uani D . . . . .
C131 C 0.56792(8) 0.37533(5) 0.16644(5) 0.0284 1.0000 Uani D . . . . .
C132 C 0.66515(11) 0.34532(7) 0.13960(8) 0.0391 0.704(3) Uani D . P 1 1 .
C133 C 0.58778(11) 0.43612(7) 0.21929(8) 0.0338 0.704(3) Uani D . P 1 1 .
C134 C 0.50542(11) 0.39819(7) 0.10680(8) 0.0430 0.704(3) Uani D . P 1 1 .
C135 C 0.6835(2) 0.35414(12) 0.16421(13) 0.0390 0.296(3) Uani D . P 1 2 .
C136 C 0.55719(19) 0.44402(14) 0.20690(13) 0.0435 0.296(3) Uani D . P 1 2 .
C137 C 0.52969(18) 0.37793(12) 0.09452(16) 0.0515 0.296(3) Uani D . P 1 2 .
F31 F 0.73152(19) 0.39451(14) 0.12947(13) 0.0575 0.704(3) Uani D . P 1 1 .
F32 F 0.65099(15) 0.30799(11) 0.08118(12) 0.0554 0.704(3) Uani D . P 1 1 .
F33 F 0.70314(15) 0.30710(14) 0.18200(13) 0.0558 0.704(3) Uani D . P 1 1 .
F34 F 0.6199(2) 0.49065(14) 0.18976(13) 0.0741 0.704(3) Uani D . P 1 1 .
F35 F 0.65368(18) 0.42206(11) 0.26252(12) 0.0622 0.704(3) Uani D . P 1 1 .
F36 F 0.50361(19) 0.45338(11) 0.25427(12) 0.0495 0.704(3) Uani D . P 1 1 .
F37 F 0.5626(2) 0.43260(14) 0.06503(13) 0.0611 0.704(3) Uani D . P 1 1 .
F38 F 0.43176(17) 0.43917(12) 0.13024(11) 0.0520 0.704(3) Uani D . P 1 1 .
F39 F 0.46538(18) 0.34584(13) 0.07085(11) 0.0528 0.704(3) Uani D . P 1 1 .
F131 F 0.7341(3) 0.3883(3) 0.1197(3) 0.0575 0.296(3) Uani D . P 1 2 .
F132 F 0.6926(3) 0.2873(2) 0.1455(3) 0.0517 0.296(3) Uani D . P 1 2 .
F133 F 0.7262(3) 0.3678(3) 0.2249(2) 0.0599 0.296(3) Uani D . P 1 2 .
F134 F 0.6281(4) 0.4873(3) 0.1910(3) 0.0741 0.296(3) Uani D . P 1 2 .
F135 F 0.5630(5) 0.43863(19) 0.2711(2) 0.0738 0.296(3) Uani D . P 1 2 .
F136 F 0.4761(4) 0.4692(2) 0.1953(3) 0.0737 0.296(3) Uani D . P 1 2 .
F137 F 0.5614(4) 0.4339(3) 0.0693(2) 0.0611 0.296(3) Uani D . P 1 2 .
F138 F 0.4358(4) 0.3771(3) 0.0930(2) 0.0804 0.296(3) Uani D . P 1 2 .
F139 F 0.5615(4) 0.3235(3) 0.0529(2) 0.0697 0.296(3) Uani D . P 1 2 .
O4 O 0.38304(11) 0.23918(7) 0.24953(7) 0.0287 1.0000 Uani D . . . . .
C141 C 0.28809(9) 0.25935(6) 0.25826(6) 0.0349 1.0000 Uani D . . . . .
C142 C 0.24883(13) 0.28232(10) 0.19066(11) 0.0511 0.560(4) Uani D . P 2 1 .
C143 C 0.28572(13) 0.31891(11) 0.31407(10) 0.0574 0.560(4) Uani D . P 2 1 .
C144 C 0.22657(13) 0.20041(11) 0.27865(10) 0.0533 0.560(4) Uani D . P 2 1 .
C145 C 0.23611(16) 0.25396(14) 0.18887(14) 0.0618 0.440(4) Uani D . P 2 2 .
C146 C 0.28789(14) 0.33343(14) 0.29049(14) 0.0541 0.440(4) Uani D . P 2 2 .
C147 C 0.23533(16) 0.21248(14) 0.30524(14) 0.0680 0.440(4) Uani D . P 2 2 .
F41 F 0.1496(3) 0.28433(18) 0.19060(16) 0.0732 0.560(4) Uani D . P 2 1 .
F42 F 0.2758(3) 0.24053(19) 0.13911(17) 0.0640 0.560(4) Uani D . P 2 1 .
F43 F 0.2842(2) 0.34509(18) 0.18097(17) 0.0726 0.560(4) Uani D . P 2 1 .
F44 F 0.1987(3) 0.35110(18) 0.31379(18) 0.0814 0.560(4) Uani D . P 2 1 .
F45 F 0.3585(3) 0.36485(17) 0.30511(17) 0.0661 0.560(4) Uani D . P 2 1 .
F46 F 0.2976(3) 0.29754(18) 0.37418(16) 0.0904 0.560(4) Uani D . P 2 1 .
F47 F 0.1402(3) 0.22131(16) 0.3049(2) 0.0978 0.560(4) Uani D . P 2 1 .
F48 F 0.2738(2) 0.16840(18) 0.3253(2) 0.0651 0.560(4) Uani D . P 2 1 .
F49 F 0.2080(2) 0.15596(16) 0.2259(2) 0.0806 0.560(4) Uani D . P 2 1 .
F141 F 0.1526(4) 0.2900(2) 0.19181(18) 0.0732 0.440(4) Uani D . P 2 2 .
F142 F 0.2123(3) 0.1900(2) 0.1683(2) 0.1110 0.440(4) Uani D . P 2 2 .
F143 F 0.2938(3) 0.2775(3) 0.1427(2) 0.0812 0.440(4) Uani D . P 2 2 .
F144 F 0.2004(4) 0.34898(19) 0.3172(2) 0.0814 0.440(4) Uani D . P 2 2 .
F145 F 0.3074(3) 0.37525(16) 0.2457(3) 0.0852 0.440(4) Uani D . P 2 2 .
F146 F 0.3544(4) 0.3434(2) 0.3389(3) 0.1073 0.440(4) Uani D . P 2 2 .
F147 F 0.1375(4) 0.2185(2) 0.3021(2) 0.0978 0.440(4) Uani D . P 2 2 .
F148 F 0.2630(3) 0.2276(3) 0.3687(2) 0.1142 0.440(4) Uani D . P 2 2 .
F149 F 0.2562(3) 0.1480(2) 0.2877(3) 0.0916 0.440(4) Uani D . P 2 2 .
C151 C 0.4098(3) 0.49299(15) 0.46947(17) 0.0512 1.0000 Uani . . . . . .
C152 C 0.4902(3) 0.46251(15) 0.43818(16) 0.0509 1.0000 Uani . . . . . .
C153 C 0.5797(3) 0.46982(15) 0.46889(18) 0.0528 1.0000 Uani . . . . . .
F51 F 0.3370(5) 0.4850(4) 0.4421(5) 0.0579 0.2500 Uani . . . 3 1 .
F151 F 0.6537(5) 0.4436(4) 0.4382(4) 0.0574 0.2500 Uani . . . 3 2 .
H11 H 1.2117 0.5816 0.4732 0.0542 1.0000 Uiso R . . . . .
H12 H 1.1227 0.6281 0.4900 0.0542 1.0000 Uiso R . . . . .
H13 H 1.1080 0.5528 0.4682 0.0550 1.0000 Uiso R . . . . .
H31 H 1.2738 0.5666 0.3690 0.0315 1.0000 Uiso R . . . . .
H51 H 1.2884 0.5138 0.2056 0.0431 1.0000 Uiso R . . . . .
H52 H 1.3610 0.5702 0.2338 0.0436 1.0000 Uiso R . . . . .
H53 H 1.3335 0.5124 0.2779 0.0432 1.0000 Uiso R . . . . .
H61 H 1.3202 0.9555 0.3291 0.0435 1.0000 Uiso R . . . . .
H62 H 1.2653 1.0158 0.3016 0.0438 1.0000 Uiso R . . . . .
H63 H 1.3552 0.9848 0.2620 0.0437 1.0000 Uiso R . . . . .
H81 H 1.2948 0.9458 0.1620 0.0294 1.0000 Uiso R . . . . .
H101 H 1.1335 0.9446 0.0425 0.0520 1.0000 Uiso R . . . . .
H102 H 1.2463 0.9491 0.0555 0.0510 1.0000 Uiso R . . . . .
H103 H 1.1946 0.8809 0.0286 0.0518 1.0000 Uiso R . . . . .
H131 H 0.8577 0.7121 0.5317 0.0328 1.0000 Uiso R . . . . .
H141 H 0.7653 0.6129 0.5216 0.0365 1.0000 Uiso R . . . . .
H151 H 0.8007 0.5269 0.4398 0.0336 1.0000 Uiso R . . . . .
H171 H 1.0701 0.7465 0.4361 0.0298 1.0000 Uiso R . . . . .
H181 H 0.9983 0.5276 0.3211 0.0317 1.0000 Uiso R . . . . .
H231 H 1.1067 0.5011 0.0376 0.0339 1.0000 Uiso R . . . . .
H241 H 1.2290 0.5562 -0.0150 0.0380 1.0000 Uiso R . . . . .
H251 H 1.3228 0.6412 0.0451 0.0346 1.0000 Uiso R . . . . .
H271 H 1.0134 0.5434 0.2008 0.0282 1.0000 Uiso R . . . . .
H281 H 1.3131 0.6878 0.2214 0.0284 1.0000 Uiso R . . . . .
H311 H 0.9921 0.8516 0.4449 0.0464 1.0000 Uiso R . . . . .
H312 H 0.8930 0.8161 0.4655 0.0466 1.0000 Uiso R . . . . .
H313 H 0.9362 0.8004 0.3925 0.0471 1.0000 Uiso R . . . . .
H321 H 1.0843 0.8104 0.5411 0.0574 1.0000 Uiso R . . . . .
H322 H 1.0825 0.7324 0.5516 0.0583 1.0000 Uiso R . . . . .
H323 H 0.9887 0.7765 0.5671 0.0576 1.0000 Uiso R . . . . .
H331 H 0.8698 0.4649 0.2632 0.0610 1.0000 Uiso R . . . . .
H332 H 0.8448 0.5444 0.2748 0.0619 1.0000 Uiso R . . . . .
H333 H 0.7969 0.4917 0.3205 0.0618 1.0000 Uiso R . . . . .
H341 H 0.9845 0.4151 0.3441 0.0835 1.0000 Uiso R . . . . .
H342 H 1.0141 0.4578 0.4114 0.0833 1.0000 Uiso R . . . . .
H343 H 0.9051 0.4331 0.3996 0.0839 1.0000 Uiso R . . . . .
H351 H 0.8982 0.4795 0.1401 0.0520 1.0000 Uiso R . . . . .
H352 H 0.9326 0.5338 0.0920 0.0509 1.0000 Uiso R . . . . .
H353 H 0.9706 0.4581 0.0816 0.0512 1.0000 Uiso R . . . . .
H361 H 1.0266 0.4239 0.2089 0.0572 1.0000 Uiso R . . . . .
H362 H 1.1240 0.4623 0.2271 0.0582 1.0000 Uiso R . . . . .
H363 H 1.1116 0.4230 0.1559 0.0575 1.0000 Uiso R . . . . .
H371 H 1.3429 0.7936 0.1768 0.0467 1.0000 Uiso R . . . . .
H372 H 1.3057 0.7615 0.1062 0.0466 1.0000 Uiso R . . . . .
H373 H 1.2337 0.7708 0.1663 0.0466 1.0000 Uiso R . . . . .
H381 H 1.4748 0.7051 0.1887 0.0537 1.0000 Uiso R . . . . .
H382 H 1.4478 0.6845 0.1125 0.0539 1.0000 Uiso R . . . . .
H383 H 1.4488 0.6289 0.1640 0.0538 1.0000 Uiso R . . . . .
H431 H 1.0882 1.0022 0.4752 0.0349 1.0000 Uiso R . . . . .
H441 H 1.1843 0.9357 0.5377 0.0386 1.0000 Uiso R . . . . .
H451 H 1.2656 0.8446 0.4846 0.0357 1.0000 Uiso R . . . . .
H471 H 1.0695 0.9932 0.2980 0.0338 1.0000 Uiso R . . . . .
H481 H 1.2410 0.7756 0.3187 0.0308 1.0000 Uiso R . . . . .
H531 H 0.9256 0.7853 -0.0444 0.0400 1.0000 Uiso R . . . . .
H541 H 0.8106 0.8687 -0.0377 0.0467 1.0000 Uiso R . . . . .
H551 H 0.8178 0.9547 0.0494 0.0422 1.0000 Uiso R . . . . .
H571 H 1.1292 0.7735 0.0656 0.0348 1.0000 Uiso R . . . . .
H581 H 0.9604 0.9615 0.1960 0.0417 1.0000 Uiso R . . . . .
H611 H 0.9025 1.0040 0.3220 0.0551 1.0000 Uiso R . . . . .
H612 H 0.9211 0.9801 0.3949 0.0549 1.0000 Uiso R . . . . .
H613 H 0.9356 0.9284 0.3291 0.0562 1.0000 Uiso R . . . . .
H621 H 1.0281 1.0993 0.3390 0.0684 1.0000 Uiso R . . . . .
H622 H 1.1296 1.0867 0.3714 0.0686 1.0000 Uiso R . . . . .
H623 H 1.0324 1.0822 0.4152 0.0690 1.0000 Uiso R . . . . .
H631 H 1.3287 0.7043 0.3774 0.0555 1.0000 Uiso R . . . . .
H632 H 1.3518 0.7617 0.4372 0.0555 1.0000 Uiso R . . . . .
H633 H 1.2448 0.7324 0.4275 0.0555 1.0000 Uiso R . . . . .
H641 H 1.4143 0.7820 0.3071 0.0487 1.0000 Uiso R . . . . .
H642 H 1.4198 0.8417 0.3632 0.0488 1.0000 Uiso R . . . . .
H643 H 1.3706 0.8507 0.2926 0.0487 1.0000 Uiso R . . . . .
H651 H 1.0735 0.6609 0.0594 0.0560 1.0000 Uiso R . . . . .
H652 H 1.0017 0.7068 0.1049 0.0570 1.0000 Uiso R . . . . .
H653 H 0.9731 0.6812 0.0295 0.0569 1.0000 Uiso R . . . . .
H661 H 1.1677 0.7125 -0.0358 0.0740 1.0000 Uiso R . . . . .
H662 H 1.1385 0.7845 -0.0532 0.0738 1.0000 Uiso R . . . . .
H663 H 1.0643 0.7231 -0.0660 0.0739 1.0000 Uiso R . . . . .
H671 H 0.8488 1.0462 0.2067 0.0749 1.0000 Uiso R . . . . .
H672 H 0.8305 1.0439 0.1271 0.0748 1.0000 Uiso R . . . . .
H673 H 0.7911 0.9841 0.1700 0.0748 1.0000 Uiso R . . . . .
H681 H 1.0160 1.0714 0.1763 0.0861 1.0000 Uiso R . . . . .
H682 H 1.0016 1.0520 0.0988 0.0848 1.0000 Uiso R . . . . .
H683 H 1.0868 1.0152 0.1397 0.0862 1.0000 Uiso R . . . . .
H711 H 0.6586 0.7002 0.1543 0.0239 1.0000 Uiso R . . . . .
H721 H 0.8414 0.6343 0.1378 0.0291 1.0000 Uiso R . . . . .
H722 H 0.7578 0.6074 0.1830 0.0298 1.0000 Uiso R . . . . .
H731 H 0.7487 0.5486 0.0741 0.0388 1.0000 Uiso R . . . . .
H732 H 0.6543 0.5910 0.0848 0.0383 1.0000 Uiso R . . . . .
H741 H 0.8217 0.6289 0.0107 0.0448 1.0000 Uiso R . . . . .
H742 H 0.7183 0.6073 -0.0225 0.0448 1.0000 Uiso R . . . . .
H751 H 0.7418 0.7278 -0.0100 0.0409 1.0000 Uiso R . . . . .
H752 H 0.6479 0.7043 0.0295 0.0411 1.0000 Uiso R . . . . .
H761 H 0.8316 0.7448 0.0909 0.0298 1.0000 Uiso R . . . . .
H762 H 0.7363 0.7866 0.0974 0.0295 1.0000 Uiso R . . . . .
H811 H 0.7578 0.8569 0.2025 0.0229 1.0000 Uiso R . . . . .
H821 H 0.6065 0.8112 0.1589 0.0289 1.0000 Uiso R . . . . .
H822 H 0.5638 0.8123 0.2331 0.0287 1.0000 Uiso R . . . . .
H831 H 0.6156 0.9295 0.1693 0.0364 1.0000 Uiso R . . . . .
H832 H 0.5079 0.9074 0.1844 0.0377 1.0000 Uiso R . . . . .
H841 H 0.5626 0.9947 0.2663 0.0400 1.0000 Uiso R . . . . .
H842 H 0.5346 0.9295 0.3003 0.0393 1.0000 Uiso R . . . . .
H851 H 0.6832 0.9707 0.3453 0.0339 1.0000 Uiso R . . . . .
H852 H 0.7286 0.9710 0.2720 0.0342 1.0000 Uiso R . . . . .
H861 H 0.7841 0.8742 0.3200 0.0271 1.0000 Uiso R . . . . .
H862 H 0.6726 0.8516 0.3316 0.0267 1.0000 Uiso R . . . . .
H911 H 0.6252 0.7436 0.2967 0.0225 1.0000 Uiso R . . . . .
H921 H 0.7510 0.7678 0.3799 0.0296 1.0000 Uiso R . . . . .
H922 H 0.7729 0.6905 0.3748 0.0285 1.0000 Uiso R . . . . .
H931 H 0.6640 0.7177 0.4654 0.0370 1.0000 Uiso R . . . . .
H932 H 0.5887 0.7468 0.4164 0.0372 1.0000 Uiso R . . . . .
H941 H 0.6354 0.6085 0.4156 0.0424 1.0000 Uiso R . . . . .
H942 H 0.5317 0.6397 0.4343 0.0419 1.0000 Uiso R . . . . .
H951 H 0.5033 0.6611 0.3234 0.0376 1.0000 Uiso R . . . . .
H952 H 0.5331 0.5825 0.3239 0.0382 1.0000 Uiso R . . . . .
H961 H 0.6920 0.6096 0.2895 0.0289 1.0000 Uiso R . . . . .
H962 H 0.6181 0.6336 0.2367 0.0289 1.0000 Uiso R . . . . .
H1511 H 0.3486 0.4888 0.4490 0.0611 0.7500 Uiso R . . 3 2 .
H1521 H 0.4825 0.4362 0.3971 0.0617 1.0000 Uiso R . . . . .
H1531 H 0.6344 0.4490 0.4481 0.0629 0.7500 Uiso R . . 3 1 .
H1 H 0.923(2) 0.6722(16) 0.2551(16) 0.043(8) 1.0000 Uiso . . . . . .
H2 H 0.929(2) 0.8290(16) 0.2424(16) 0.042(8) 1.0000 Uiso . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ga -1.2846 0.7763 15.2354 3.0669 6.7006 0.2412 4.3591 10.7805 2.9623 61.4135
1.7189 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Rh 0.0927 3.6045 19.2957 0.7515 14.3501 8.2176 4.7343 25.8749 1.2892 98.6062
5.3280 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Al 0.2130 0.2455 6.4202 3.0387 1.9002 0.7426 1.5936 31.5472 1.9646 85.0886
1.1151 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Ga1 . Rh1 . P1 . 136.205(14) yes
Ga1 . Rh1 . Ga2 . 90.833(9) yes
P1 . Rh1 . Ga2 . 132.613(14) yes
Ga1 . Rh1 . H1 . 54.1(11) no
P1 . Rh1 . H1 . 82.6(11) no
Ga2 . Rh1 . H1 . 142.0(11) no
Ga1 . Rh1 . H2 . 140.7(11) no
P1 . Rh1 . H2 . 82.5(11) no
Ga2 . Rh1 . H2 . 52.3(11) no
H1 . Rh1 . H2 . 165.1(16) no
Rh1 . Ga1 . N1 . 122.50(5) yes
Rh1 . Ga1 . N2 . 142.99(5) yes
N1 . Ga1 . N2 . 94.03(7) yes
Rh1 . Ga1 . H1 . 42.1(9) no
N1 . Ga1 . H1 . 103.9(10) no
N2 . Ga1 . H1 . 129.4(10) no
Ga1 . N1 . C2 . 122.97(14) yes
Ga1 . N1 . C11 . 121.33(13) yes
C2 . N1 . C11 . 115.32(17) yes
C2 . C1 . H11 . 110.7 no
C2 . C1 . H12 . 111.0 no
H11 . C1 . H12 . 110.2 no
C2 . C1 . H13 . 111.2 no
H11 . C1 . H13 . 105.9 no
H12 . C1 . H13 . 107.6 no
C1 . C2 . N1 . 119.84(19) yes
C1 . C2 . C3 . 116.71(19) yes
N1 . C2 . C3 . 123.42(19) yes
C2 . C3 . C4 . 127.68(19) yes
C2 . C3 . H31 . 116.4 no
C4 . C3 . H31 . 115.7 no
C3 . C4 . C5 . 115.29(18) yes
C3 . C4 . N2 . 124.17(18) yes
C5 . C4 . N2 . 120.54(19) yes
C4 . C5 . H51 . 112.1 no
C4 . C5 . H52 . 108.9 no
H51 . C5 . H52 . 107.8 no
C4 . C5 . H53 . 109.0 no
H51 . C5 . H53 . 109.8 no
H52 . C5 . H53 . 109.2 no
C7 . C6 . H61 . 110.1 no
C7 . C6 . H62 . 108.2 no
H61 . C6 . H62 . 109.3 no
C7 . C6 . H63 . 108.6 no
H61 . C6 . H63 . 111.7 no
H62 . C6 . H63 . 108.8 no
C6 . C7 . C8 . 116.12(18) yes
C6 . C7 . N3 . 120.22(19) yes
C8 . C7 . N3 . 123.59(19) yes
C7 . C8 . C9 . 127.95(19) yes
C7 . C8 . H81 . 116.2 no
C9 . C8 . H81 . 115.6 no
C8 . C9 . C10 . 116.84(19) yes
C8 . C9 . N4 . 123.05(19) yes
C10 . C9 . N4 . 120.1(2) yes
C9 . C10 . H101 . 109.7 no
C9 . C10 . H102 . 112.0 no
H101 . C10 . H102 . 108.6 no
C9 . C10 . H103 . 110.4 no
H101 . C10 . H103 . 107.2 no
H102 . C10 . H103 . 108.7 no
N1 . C11 . C12 . 120.90(19) yes
N1 . C11 . C16 . 117.21(18) yes
C12 . C11 . C16 . 121.67(19) yes
C11 . C12 . C13 . 118.1(2) yes
C11 . C12 . C17 . 122.93(19) yes
C13 . C12 . C17 . 118.93(19) yes
C12 . C13 . C14 . 121.2(2) yes
C12 . C13 . H131 . 119.3 no
C14 . C13 . H131 . 119.5 no
C13 . C14 . C15 . 119.9(2) yes
C13 . C14 . H141 . 120.2 no
C15 . C14 . H141 . 119.9 no
C14 . C15 . C16 . 121.3(2) yes
C14 . C15 . H151 . 118.8 no
C16 . C15 . H151 . 119.9 no
C11 . C16 . C15 . 117.8(2) yes
C11 . C16 . C18 . 123.03(19) yes
C15 . C16 . C18 . 119.2(2) yes
C12 . C17 . C31 . 110.89(18) yes
C12 . C17 . C32 . 111.52(19) yes
C31 . C17 . C32 . 110.9(2) yes
C12 . C17 . H171 . 107.1 no
C31 . C17 . H171 . 107.7 no
C32 . C17 . H171 . 108.6 no
C16 . C18 . C33 . 110.4(2) yes
C16 . C18 . C34 . 112.4(2) yes
C33 . C18 . C34 . 110.5(2) yes
C16 . C18 . H181 . 107.6 no
C33 . C18 . H181 . 107.4 no
C34 . C18 . H181 . 108.3 no
C22 . C21 . C26 . 121.46(18) yes
C22 . C21 . N2 . 118.42(18) yes
C26 . C21 . N2 . 119.91(18) yes
C21 . C22 . C23 . 117.9(2) yes
C21 . C22 . C27 . 122.49(18) yes
C23 . C22 . C27 . 119.56(19) yes
C22 . C23 . C24 . 121.5(2) yes
C22 . C23 . H231 . 119.4 no
C24 . C23 . H231 . 119.1 no
C23 . C24 . C25 . 119.8(2) yes
C23 . C24 . H241 . 118.8 no
C25 . C24 . H241 . 121.3 no
C24 . C25 . C26 . 121.3(2) yes
C24 . C25 . H251 . 119.8 no
C26 . C25 . H251 . 119.0 no
C21 . C26 . C25 . 118.1(2) yes
C21 . C26 . C28 . 123.46(18) yes
C25 . C26 . C28 . 118.47(19) yes
C22 . C27 . C35 . 112.50(19) yes
C22 . C27 . C36 . 110.94(19) yes
C35 . C27 . C36 . 110.1(2) yes
C22 . C27 . H271 . 108.2 no
C35 . C27 . H271 . 106.5 no
C36 . C27 . H271 . 108.4 no
C26 . C28 . C37 . 110.66(18) yes
C26 . C28 . C38 . 112.21(18) yes
C37 . C28 . C38 . 109.17(19) yes
C26 . C28 . H281 . 107.8 no
C37 . C28 . H281 . 108.7 no
C38 . C28 . H281 . 108.1 no
C17 . C31 . H311 . 110.2 no
C17 . C31 . H312 . 109.7 no
H311 . C31 . H312 . 109.5 no
C17 . C31 . H313 . 110.6 no
H311 . C31 . H313 . 108.6 no
H312 . C31 . H313 . 108.1 no
C17 . C32 . H321 . 109.4 no
C17 . C32 . H322 . 109.2 no
H321 . C32 . H322 . 110.4 no
C17 . C32 . H323 . 110.9 no
H321 . C32 . H323 . 108.3 no
H322 . C32 . H323 . 108.6 no
C18 . C33 . H331 . 109.7 no
C18 . C33 . H332 . 108.9 no
H331 . C33 . H332 . 110.7 no
C18 . C33 . H333 . 109.4 no
H331 . C33 . H333 . 108.9 no
H332 . C33 . H333 . 109.2 no
C18 . C34 . H341 . 110.7 no
C18 . C34 . H342 . 110.2 no
H341 . C34 . H342 . 109.5 no
C18 . C34 . H343 . 109.4 no
H341 . C34 . H343 . 108.7 no
H342 . C34 . H343 . 108.2 no
C27 . C35 . H351 . 109.4 no
C27 . C35 . H352 . 111.2 no
H351 . C35 . H352 . 108.2 no
C27 . C35 . H353 . 110.7 no
H351 . C35 . H353 . 107.7 no
H352 . C35 . H353 . 109.4 no
C27 . C36 . H361 . 111.5 no
C27 . C36 . H362 . 110.5 no
H361 . C36 . H362 . 106.9 no
C27 . C36 . H363 . 109.7 no
H361 . C36 . H363 . 109.1 no
H362 . C36 . H363 . 109.2 no
C28 . C37 . H371 . 111.6 no
C28 . C37 . H372 . 110.5 no
H371 . C37 . H372 . 109.4 no
C28 . C37 . H373 . 110.4 no
H371 . C37 . H373 . 107.7 no
H372 . C37 . H373 . 107.2 no
C28 . C38 . H381 . 110.6 no
C28 . C38 . H382 . 108.8 no
H381 . C38 . H382 . 108.3 no
C28 . C38 . H383 . 111.1 no
H381 . C38 . H383 . 109.1 no
H382 . C38 . H383 . 108.9 no
C21 . N2 . Ga1 . 122.01(12) yes
C21 . N2 . C4 . 115.56(16) yes
Ga1 . N2 . C4 . 122.40(14) yes
C9 . N4 . C51 . 116.48(17) yes
C9 . N4 . Ga2 . 122.69(14) yes
C51 . N4 . Ga2 . 120.83(13) yes
C42 . C41 . C46 . 121.72(19) yes
C42 . C41 . N3 . 118.63(19) yes
C46 . C41 . N3 . 119.47(18) yes
C41 . C42 . C43 . 118.0(2) yes
C41 . C42 . C47 . 122.6(2) yes
C43 . C42 . C47 . 119.4(2) yes
C42 . C43 . C44 . 121.1(2) yes
C42 . C43 . H431 . 118.8 no
C44 . C43 . H431 . 120.1 no
C43 . C44 . C45 . 119.9(2) yes
C43 . C44 . H441 . 120.2 no
C45 . C44 . H441 . 119.9 no
C44 . C45 . C46 . 121.5(2) yes
C44 . C45 . H451 . 119.3 no
C46 . C45 . H451 . 119.2 no
C41 . C46 . C45 . 117.7(2) yes
C41 . C46 . C48 . 122.71(19) yes
C45 . C46 . C48 . 119.5(2) yes
C42 . C47 . C61 . 109.8(2) yes
C42 . C47 . C62 . 112.7(2) yes
C61 . C47 . C62 . 109.8(2) yes
C42 . C47 . H471 . 108.8 no
C61 . C47 . H471 . 107.5 no
C62 . C47 . H471 . 108.1 no
C46 . C48 . C63 . 112.9(2) yes
C46 . C48 . C64 . 112.59(19) yes
C63 . C48 . C64 . 107.54(19) yes
C46 . C48 . H481 . 107.4 no
C63 . C48 . H481 . 107.4 no
C64 . C48 . H481 . 108.8 no
N4 . C51 . C52 . 120.48(19) yes
N4 . C51 . C56 . 117.7(2) yes
C52 . C51 . C56 . 121.8(2) yes
C51 . C52 . C53 . 118.4(2) yes
C51 . C52 . C57 . 122.3(2) yes
C53 . C52 . C57 . 119.4(2) yes
C52 . C53 . C54 . 120.9(2) yes
C52 . C53 . H531 . 119.8 no
C54 . C53 . H531 . 119.3 no
C53 . C54 . C55 . 120.0(2) yes
C53 . C54 . H541 . 119.0 no
C55 . C54 . H541 . 121.0 no
C54 . C55 . C56 . 121.8(2) yes
C54 . C55 . H551 . 118.2 no
C56 . C55 . H551 . 120.0 no
C51 . C56 . C55 . 117.2(2) yes
C51 . C56 . C58 . 122.6(2) yes
C55 . C56 . C58 . 120.2(2) yes
C52 . C57 . C65 . 110.13(19) yes
C52 . C57 . C66 . 113.2(2) yes
C65 . C57 . C66 . 110.3(2) yes
C52 . C57 . H571 . 107.2 no
C65 . C57 . H571 . 107.1 no
C66 . C57 . H571 . 108.7 no
C56 . C58 . C67 . 112.9(2) yes
C56 . C58 . C68 . 113.6(2) yes
C67 . C58 . C68 . 107.7(2) yes
C56 . C58 . H581 . 107.2 no
C67 . C58 . H581 . 106.8 no
C68 . C58 . H581 . 108.3 no
Rh1 . P1 . C71 . 112.01(7) yes
Rh1 . P1 . C81 . 114.20(6) yes
C71 . P1 . C81 . 102.91(9) yes
Rh1 . P1 . C91 . 122.37(7) yes
C71 . P1 . C91 . 103.73(9) yes
C81 . P1 . C91 . 99.21(9) yes
N4 . Ga2 . Rh1 . 126.21(5) yes
N4 . Ga2 . N3 . 94.18(7) yes
Rh1 . Ga2 . N3 . 139.03(5) yes
N4 . Ga2 . H2 . 105.3(10) no
Rh1 . Ga2 . H2 . 42.3(10) no
N3 . Ga2 . H2 . 127.9(10) no
C41 . N3 . Ga2 . 121.38(12) yes
C41 . N3 . C7 . 115.41(17) yes
Ga2 . N3 . C7 . 122.84(14) yes
C47 . C61 . H611 . 109.5 no
C47 . C61 . H612 . 109.9 no
H611 . C61 . H612 . 108.7 no
C47 . C61 . H613 . 110.0 no
H611 . C61 . H613 . 108.9 no
H612 . C61 . H613 . 109.8 no
C47 . C62 . H621 . 108.2 no
C47 . C62 . H622 . 109.6 no
H621 . C62 . H622 . 108.0 no
C47 . C62 . H623 . 110.8 no
H621 . C62 . H623 . 109.8 no
H622 . C62 . H623 . 110.3 no
C48 . C63 . H631 . 108.8 no
C48 . C63 . H632 . 110.2 no
H631 . C63 . H632 . 109.4 no
C48 . C63 . H633 . 110.8 no
H631 . C63 . H633 . 110.4 no
H632 . C63 . H633 . 107.2 no
C48 . C64 . H641 . 110.1 no
C48 . C64 . H642 . 109.2 no
H641 . C64 . H642 . 107.3 no
C48 . C64 . H643 . 112.0 no
H641 . C64 . H643 . 107.7 no
H642 . C64 . H643 . 110.4 no
C57 . C65 . H651 . 110.8 no
C57 . C65 . H652 . 110.5 no
H651 . C65 . H652 . 109.1 no
C57 . C65 . H653 . 109.4 no
H651 . C65 . H653 . 107.6 no
H652 . C65 . H653 . 109.3 no
C57 . C66 . H661 . 110.4 no
C57 . C66 . H662 . 109.9 no
H661 . C66 . H662 . 109.8 no
C57 . C66 . H663 . 110.3 no
H661 . C66 . H663 . 107.3 no
H662 . C66 . H663 . 109.0 no
C58 . C67 . H671 . 109.0 no
C58 . C67 . H672 . 110.3 no
H671 . C67 . H672 . 108.8 no
C58 . C67 . H673 . 111.7 no
H671 . C67 . H673 . 106.8 no
H672 . C67 . H673 . 110.2 no
C58 . C68 . H681 . 108.5 no
C58 . C68 . H682 . 105.8 no
H681 . C68 . H682 . 107.1 no
C58 . C68 . H683 . 110.6 no
H681 . C68 . H683 . 110.8 no
H682 . C68 . H683 . 113.8 no
P1 . C71 . C72 . 112.41(14) yes
P1 . C71 . C76 . 113.00(14) yes
C72 . C71 . C76 . 108.53(17) yes
P1 . C71 . H711 . 106.6 no
C72 . C71 . H711 . 108.1 no
C76 . C71 . H711 . 108.0 no
C71 . C72 . C73 . 109.71(18) yes
C71 . C72 . H721 . 108.9 no
C73 . C72 . H721 . 108.7 no
C71 . C72 . H722 . 110.6 no
C73 . C72 . H722 . 111.3 no
H721 . C72 . H722 . 107.6 no
C72 . C73 . C74 . 110.7(2) yes
C72 . C73 . H731 . 109.6 no
C74 . C73 . H731 . 110.5 no
C72 . C73 . H732 . 109.0 no
C74 . C73 . H732 . 109.5 no
H731 . C73 . H732 . 107.5 no
C73 . C74 . C75 . 111.2(2) yes
C73 . C74 . H741 . 108.8 no
C75 . C74 . H741 . 108.4 no
C73 . C74 . H742 . 110.7 no
C75 . C74 . H742 . 109.6 no
H741 . C74 . H742 . 108.0 no
C74 . C75 . C76 . 112.4(2) yes
C74 . C75 . H751 . 110.3 no
C76 . C75 . H751 . 108.4 no
C74 . C75 . H752 . 107.4 no
C76 . C75 . H752 . 108.5 no
H751 . C75 . H752 . 109.7 no
C71 . C76 . C75 . 110.15(19) yes
C71 . C76 . H761 . 109.5 no
C75 . C76 . H761 . 110.3 no
C71 . C76 . H762 . 111.0 no
C75 . C76 . H762 . 108.7 no
H761 . C76 . H762 . 107.3 no
P1 . C81 . C82 . 115.87(14) yes
P1 . C81 . C86 . 110.69(14) yes
C82 . C81 . C86 . 109.30(17) yes
P1 . C81 . H811 . 104.4 no
C82 . C81 . H811 . 107.8 no
C86 . C81 . H811 . 108.4 no
C81 . C82 . C83 . 111.00(17) yes
C81 . C82 . H821 . 110.1 no
C83 . C82 . H821 . 110.1 no
C81 . C82 . H822 . 109.0 no
C83 . C82 . H822 . 108.0 no
H821 . C82 . H822 . 108.5 no
C82 . C83 . C84 . 111.8(2) yes
C82 . C83 . H831 . 108.3 no
C84 . C83 . H831 . 109.9 no
C82 . C83 . H832 . 109.7 no
C84 . C83 . H832 . 109.4 no
H831 . C83 . H832 . 107.8 no
C83 . C84 . C85 . 111.17(19) yes
C83 . C84 . H841 . 110.1 no
C85 . C84 . H841 . 108.9 no
C83 . C84 . H842 . 109.9 no
C85 . C84 . H842 . 108.7 no
H841 . C84 . H842 . 108.1 no
C84 . C85 . C86 . 111.15(18) yes
C84 . C85 . H851 . 109.0 no
C86 . C85 . H851 . 109.8 no
C84 . C85 . H852 . 108.9 no
C86 . C85 . H852 . 109.2 no
H851 . C85 . H852 . 108.8 no
C81 . C86 . C85 . 111.70(18) yes
C81 . C86 . H861 . 108.8 no
C85 . C86 . H861 . 110.8 no
C81 . C86 . H862 . 107.3 no
C85 . C86 . H862 . 108.3 no
H861 . C86 . H862 . 109.9 no
P1 . C91 . C92 . 112.89(14) yes
P1 . C91 . C96 . 118.82(15) yes
C92 . C91 . C96 . 108.81(17) yes
P1 . C91 . H911 . 102.9 no
C92 . C91 . H911 . 106.9 no
C96 . C91 . H911 . 105.4 no
C91 . C92 . C93 . 109.80(18) yes
C91 . C92 . H921 . 109.8 no
C93 . C92 . H921 . 110.4 no
C91 . C92 . H922 . 108.7 no
C93 . C92 . H922 . 110.1 no
H921 . C92 . H922 . 108.1 no
C92 . C93 . C94 . 111.6(2) yes
C92 . C93 . H931 . 109.4 no
C94 . C93 . H931 . 110.1 no
C92 . C93 . H932 . 109.1 no
C94 . C93 . H932 . 108.3 no
H931 . C93 . H932 . 108.3 no
C93 . C94 . C95 . 111.64(19) yes
C93 . C94 . H941 . 109.0 no
C95 . C94 . H941 . 109.3 no
C93 . C94 . H942 . 109.5 no
C95 . C94 . H942 . 108.8 no
H941 . C94 . H942 . 108.6 no
C94 . C95 . C96 . 112.07(19) yes
C94 . C95 . H951 . 109.3 no
C96 . C95 . H951 . 107.9 no
C94 . C95 . H952 . 108.2 no
C96 . C95 . H952 . 109.2 no
H951 . C95 . H952 . 110.2 no
C95 . C96 . C91 . 109.52(18) yes
C95 . C96 . H961 . 108.1 no
C91 . C96 . H961 . 110.0 no
C95 . C96 . H962 . 110.3 no
C91 . C96 . H962 . 111.2 no
H961 . C96 . H962 . 107.6 no
O1 . Al1 . O2 . 107.66(9) yes
O1 . Al1 . O3 . 106.87(8) yes
O2 . Al1 . O3 . 113.16(8) yes
O1 . Al1 . O4 . 112.81(8) yes
O2 . Al1 . O4 . 108.94(8) yes
O3 . Al1 . O4 . 107.48(7) yes
Al1 . O1 . C111 . 148.05(16) yes
O1 . C111 . C112 . 111.3(2) yes
O1 . C111 . C113 . 108.15(19) yes
C112 . C111 . C113 . 109.4(2) yes
O1 . C111 . C114 . 111.06(19) yes
C112 . C111 . C114 . 108.16(19) yes
C113 . C111 . C114 . 108.8(2) yes
C111 . C112 . F11 . 110.7(2) yes
C111 . C112 . F12 . 113.0(2) yes
F11 . C112 . F12 . 107.4(2) yes
C111 . C112 . F13 . 110.6(2) yes
F11 . C112 . F13 . 107.4(3) yes
F12 . C112 . F13 . 107.4(2) yes
C111 . C113 . F14 . 109.9(3) yes
C111 . C113 . F15 . 111.3(2) yes
F14 . C113 . F15 . 107.4(3) yes
C111 . C113 . F16 . 113.0(2) yes
F14 . C113 . F16 . 107.3(3) yes
F15 . C113 . F16 . 107.7(3) yes
C111 . C114 . F17 . 110.3(2) yes
C111 . C114 . F18 . 113.1(2) yes
F17 . C114 . F18 . 107.7(2) yes
C111 . C114 . F19 . 111.7(2) yes
F17 . C114 . F19 . 106.4(2) yes
F18 . C114 . F19 . 107.4(2) yes
Al1 . O2 . C121 . 150.14(18) yes
O2 . C121 . C122 . 110.4(2) yes
O2 . C121 . C123 . 111.9(2) yes
C122 . C121 . C123 . 110.0(3) yes
O2 . C121 . C124 . 106.9(2) yes
C122 . C121 . C124 . 107.9(3) yes
C123 . C121 . C124 . 109.6(3) yes
C121 . C122 . F21 . 112.4(3) yes
C121 . C122 . F22 . 111.7(3) yes
F21 . C122 . F22 . 107.4(3) yes
C121 . C122 . F23 . 110.6(3) yes
F21 . C122 . F23 . 107.8(3) yes
F22 . C122 . F23 . 106.6(3) yes
C121 . C123 . F24 . 108.8(3) yes
C121 . C123 . F25 . 111.6(3) yes
F24 . C123 . F25 . 107.6(3) yes
C121 . C123 . F26 . 113.4(3) yes
F24 . C123 . F26 . 107.9(3) yes
F25 . C123 . F26 . 107.4(3) yes
C121 . C124 . F27 . 111.4(3) yes
C121 . C124 . F28 . 110.8(3) yes
F27 . C124 . F28 . 107.8(3) yes
C121 . C124 . F29 . 111.3(3) yes
F27 . C124 . F29 . 106.6(3) yes
F28 . C124 . F29 . 108.6(3) yes
Al1 . O3 . C131 . 149.87(8) yes
O3 . C131 . C132 . 109.65(5) yes
O3 . C131 . C133 . 108.20(5) yes
C132 . C131 . C133 . 110.56(5) yes
O3 . C131 . C134 . 108.58(5) yes
C132 . C131 . C134 . 110.03(5) yes
C133 . C131 . C134 . 109.77(5) yes
O3 . C131 . C135 . 108.65(5) yes
O3 . C131 . C136 . 109.46(5) yes
C135 . C131 . C136 . 109.85(5) yes
O3 . C131 . C137 . 109.11(5) yes
C135 . C131 . C137 . 109.54(5) yes
C136 . C131 . C137 . 110.21(5) yes
C131 . C132 . F31 . 111.06(5) yes
C131 . C132 . F32 . 110.73(5) yes
F31 . C132 . F32 . 107.84(5) yes
C131 . C132 . F33 . 111.04(5) yes
F31 . C132 . F33 . 107.94(6) yes
F32 . C132 . F33 . 108.11(6) yes
C131 . C133 . F34 . 111.11(5) yes
C131 . C133 . F35 . 111.00(5) yes
F34 . C133 . F35 . 108.07(6) yes
C131 . C133 . F36 . 110.70(5) yes
F34 . C133 . F36 . 108.03(6) yes
F35 . C133 . F36 . 107.79(5) yes
C131 . C134 . F37 . 110.83(5) yes
C131 . C134 . F38 . 110.98(5) yes
F37 . C134 . F38 . 108.15(6) yes
C131 . C134 . F39 . 110.99(5) yes
F37 . C134 . F39 . 107.99(6) yes
F38 . C134 . F39 . 107.77(5) yes
C131 . C135 . F131 . 110.93(6) yes
C131 . C135 . F132 . 110.97(6) yes
F131 . C135 . F132 . 107.88(6) yes
C131 . C135 . F133 . 111.08(6) yes
F131 . C135 . F133 . 107.94(6) yes
F132 . C135 . F133 . 107.90(6) yes
C131 . C136 . F134 . 110.91(6) yes
C131 . C136 . F135 . 110.98(5) yes
F134 . C136 . F135 . 107.90(6) yes
C131 . C136 . F136 . 110.95(6) yes
F134 . C136 . F136 . 107.90(6) yes
F135 . C136 . F136 . 108.07(6) yes
C131 . C137 . F137 . 110.89(6) yes
C131 . C137 . F138 . 111.02(6) yes
F137 . C137 . F138 . 108.02(6) yes
C131 . C137 . F139 . 110.87(6) yes
F137 . C137 . F139 . 107.90(6) yes
F138 . C137 . F139 . 108.01(6) yes
Al1 . O4 . C141 . 151.03(8) yes
O4 . C141 . C142 . 109.06(5) yes
O4 . C141 . C143 . 108.78(5) yes
C142 . C141 . C143 . 109.88(5) yes
O4 . C141 . C144 . 108.71(5) yes
C142 . C141 . C144 . 110.17(5) yes
C143 . C141 . C144 . 110.20(5) yes
O4 . C141 . C145 . 108.96(5) yes
O4 . C141 . C146 . 109.16(5) yes
C145 . C141 . C146 . 109.94(5) yes
O4 . C141 . C147 . 108.71(5) yes
C145 . C141 . C147 . 109.97(5) yes
C146 . C141 . C147 . 110.07(5) yes
C141 . C142 . F41 . 110.99(5) yes
C141 . C142 . F42 . 110.94(5) yes
F41 . C142 . F42 . 107.95(6) yes
C141 . C142 . F43 . 110.89(5) yes
F41 . C142 . F43 . 107.92(6) yes
F42 . C142 . F43 . 108.01(6) yes
C141 . C143 . F44 . 111.00(5) yes
C141 . C143 . F45 . 110.90(5) yes
F44 . C143 . F45 . 107.91(6) yes
C141 . C143 . F46 . 110.89(5) yes
F44 . C143 . F46 . 108.05(6) yes
F45 . C143 . F46 . 107.97(6) yes
C141 . C144 . F47 . 111.12(5) yes
C141 . C144 . F48 . 110.80(5) yes
F47 . C144 . F48 . 107.95(6) yes
C141 . C144 . F49 . 110.82(5) yes
F47 . C144 . F49 . 108.02(6) yes
F48 . C144 . F49 . 108.01(6) yes
C141 . C145 . F141 . 110.97(6) yes
C141 . C145 . F142 . 110.94(6) yes
F141 . C145 . F142 . 107.97(6) yes
C141 . C145 . F143 . 110.90(5) yes
F141 . C145 . F143 . 107.93(6) yes
F142 . C145 . F143 . 108.00(6) yes
C141 . C146 . F144 . 110.98(6) yes
C141 . C146 . F145 . 110.90(5) yes
F144 . C146 . F145 . 107.88(6) yes
C141 . C146 . F146 . 110.97(5) yes
F144 . C146 . F146 . 107.95(6) yes
F145 . C146 . F146 . 108.04(6) yes
C141 . C147 . F147 . 111.06(5) yes
C141 . C147 . F148 . 110.93(6) yes
F147 . C147 . F148 . 107.97(6) yes
C141 . C147 . F149 . 110.84(5) yes
F147 . C147 . F149 . 107.93(6) yes
F148 . C147 . F149 . 107.97(6) yes
C153 2_666 C151 . C152 . 120.3(3) yes
C153 2_666 C151 . F51 . 123.2(6) yes
C152 . C151 . F51 . 116.5(6) yes
C153 2_666 C151 . C152 . 120.3(3) yes
C153 2_666 C151 . H1511 . 119.5 no
C152 . C151 . H1511 . 120.2 no
C151 . C152 . C153 . 119.3(3) yes
C151 . C152 . H1521 . 120.0 no
C153 . C152 . H1521 . 120.7 no
C151 2_666 C153 . C152 . 120.5(3) yes
C151 2_666 C153 . H1531 . 119.9 no
C152 . C153 . H1531 . 119.7 no
C151 2_666 C153 . C152 . 120.5(3) yes
C151 2_666 C153 . F151 . 121.1(5) yes
C152 . C153 . F151 . 118.4(5) yes
Rh1 . H1 . Ga1 . 83.9(14) no
Ga2 . H2 . Rh1 . 85.4(14) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Rh1 . Ga1 . 2.3506(3) yes
Rh1 . P1 . 2.3548(5) yes
Rh1 . Ga2 . 2.3552(3) yes
Rh1 . H1 . 1.58(3) no
Rh1 . H2 . 1.59(3) no
Ga1 . N1 . 1.9593(17) yes
Ga1 . N2 . 1.9735(16) yes
Ga1 . H1 . 1.91(3) no
N1 . C2 . 1.337(3) yes
N1 . C11 . 1.453(3) yes
C1 . C2 . 1.508(3) yes
C1 . H11 . 0.947 no
C1 . H12 . 0.946 no
C1 . H13 . 0.943 no
C2 . C3 . 1.390(3) yes
C3 . C4 . 1.390(3) yes
C3 . H31 . 0.939 no
C4 . C5 . 1.512(3) yes
C4 . N2 . 1.343(3) yes
C5 . H51 . 0.958 no
C5 . H52 . 0.948 no
C5 . H53 . 0.956 no
C6 . C7 . 1.511(3) yes
C6 . H61 . 0.955 no
C6 . H62 . 0.965 no
C6 . H63 . 0.953 no
C7 . C8 . 1.391(3) yes
C7 . N3 . 1.347(3) yes
C8 . C9 . 1.391(3) yes
C8 . H81 . 0.922 no
C9 . C10 . 1.510(3) yes
C9 . N4 . 1.345(3) yes
C10 . H101 . 0.946 no
C10 . H102 . 0.965 no
C10 . H103 . 0.953 no
C11 . C12 . 1.397(3) yes
C11 . C16 . 1.408(3) yes
C12 . C13 . 1.399(3) yes
C12 . C17 . 1.518(3) yes
C13 . C14 . 1.379(3) yes
C13 . H131 . 0.936 no
C14 . C15 . 1.383(3) yes
C14 . H141 . 0.927 no
C15 . C16 . 1.397(3) yes
C15 . H151 . 0.941 no
C16 . C18 . 1.521(3) yes
C17 . C31 . 1.524(3) yes
C17 . C32 . 1.528(3) yes
C17 . H171 . 0.973 no
C18 . C33 . 1.525(3) yes
C18 . C34 . 1.527(3) yes
C18 . H181 . 0.976 no
C21 . C22 . 1.407(3) yes
C21 . C26 . 1.404(3) yes
C21 . N2 . 1.451(2) yes
C22 . C23 . 1.393(3) yes
C22 . C27 . 1.519(3) yes
C23 . C24 . 1.382(3) yes
C23 . H231 . 0.931 no
C24 . C25 . 1.380(3) yes
C24 . H241 . 0.929 no
C25 . C26 . 1.396(3) yes
C25 . H251 . 0.932 no
C26 . C28 . 1.522(3) yes
C27 . C35 . 1.531(3) yes
C27 . C36 . 1.528(3) yes
C27 . H271 . 0.979 no
C28 . C37 . 1.526(3) yes
C28 . C38 . 1.534(3) yes
C28 . H281 . 0.981 no
C31 . H311 . 0.961 no
C31 . H312 . 0.975 no
C31 . H313 . 0.968 no
C32 . H321 . 0.961 no
C32 . H322 . 0.968 no
C32 . H323 . 0.969 no
C33 . H331 . 0.976 no
C33 . H332 . 0.985 no
C33 . H333 . 0.956 no
C34 . H341 . 0.955 no
C34 . H342 . 0.954 no
C34 . H343 . 0.972 no
C35 . H351 . 0.961 no
C35 . H352 . 0.984 no
C35 . H353 . 0.968 no
C36 . H361 . 0.963 no
C36 . H362 . 0.953 no
C36 . H363 . 0.956 no
C37 . H371 . 0.956 no
C37 . H372 . 0.959 no
C37 . H373 . 0.961 no
C38 . H381 . 0.967 no
C38 . H382 . 0.971 no
C38 . H383 . 0.969 no
N4 . C51 . 1.458(3) yes
N4 . Ga2 . 1.9629(17) yes
C41 . C42 . 1.403(3) yes
C41 . C46 . 1.408(3) yes
C41 . N3 . 1.454(3) yes
C42 . C43 . 1.398(3) yes
C42 . C47 . 1.520(3) yes
C43 . C44 . 1.383(4) yes
C43 . H431 . 0.929 no
C44 . C45 . 1.382(4) yes
C44 . H441 . 0.935 no
C45 . C46 . 1.395(3) yes
C45 . H451 . 0.939 no
C46 . C48 . 1.525(3) yes
C47 . C61 . 1.521(3) yes
C47 . C62 . 1.533(3) yes
C47 . H471 . 0.958 no
C48 . C63 . 1.525(3) yes
C48 . C64 . 1.533(3) yes
C48 . H481 . 0.974 no
C51 . C52 . 1.396(3) yes
C51 . C56 . 1.412(3) yes
C52 . C53 . 1.397(3) yes
C52 . C57 . 1.515(3) yes
C53 . C54 . 1.382(4) yes
C53 . H531 . 0.927 no
C54 . C55 . 1.377(4) yes
C54 . H541 . 0.945 no
C55 . C56 . 1.399(3) yes
C55 . H551 . 0.942 no
C56 . C58 . 1.518(4) yes
C57 . C65 . 1.522(4) yes
C57 . C66 . 1.526(3) yes
C57 . H571 . 0.974 no
C58 . C67 . 1.532(4) yes
C58 . C68 . 1.515(4) yes
C58 . H581 . 0.997 no
P1 . C71 . 1.850(2) yes
P1 . C81 . 1.869(2) yes
P1 . C91 . 1.881(2) yes
Ga2 . N3 . 1.9717(17) yes
Ga2 . H2 . 1.87(3) no
C61 . H611 . 0.984 no
C61 . H612 . 0.975 no
C61 . H613 . 0.976 no
C62 . H621 . 0.962 no
C62 . H622 . 0.960 no
C62 . H623 . 0.978 no
C63 . H631 . 0.974 no
C63 . H632 . 0.977 no
C63 . H633 . 0.961 no
C64 . H641 . 0.956 no
C64 . H642 . 0.964 no
C64 . H643 . 0.963 no
C65 . H651 . 0.965 no
C65 . H652 . 0.966 no
C65 . H653 . 0.971 no
C66 . H661 . 0.957 no
C66 . H662 . 0.952 no
C66 . H663 . 0.972 no
C67 . H671 . 0.975 no
C67 . H672 . 0.991 no
C67 . H673 . 0.976 no
C68 . H681 . 0.971 no
C68 . H682 . 0.972 no
C68 . H683 . 0.983 no
C71 . C72 . 1.540(3) yes
C71 . C76 . 1.533(3) yes
C71 . H711 . 0.976 no
C72 . C73 . 1.532(3) yes
C72 . H721 . 0.966 no
C72 . H722 . 0.976 no
C73 . C74 . 1.519(4) yes
C73 . H731 . 0.951 no
C73 . H732 . 0.974 no
C74 . C75 . 1.530(4) yes
C74 . H741 . 0.980 no
C74 . H742 . 0.979 no
C75 . C76 . 1.532(3) yes
C75 . H751 . 0.967 no
C75 . H752 . 0.973 no
C76 . H761 . 0.967 no
C76 . H762 . 0.958 no
C81 . C82 . 1.542(3) yes
C81 . C86 . 1.538(3) yes
C81 . H811 . 0.968 no
C82 . C83 . 1.534(3) yes
C82 . H821 . 0.965 no
C82 . H822 . 0.989 no
C83 . C84 . 1.522(4) yes
C83 . H831 . 0.965 no
C83 . H832 . 0.962 no
C84 . C85 . 1.524(3) yes
C84 . H841 . 0.965 no
C84 . H842 . 0.961 no
C85 . C86 . 1.530(3) yes
C85 . H851 . 0.976 no
C85 . H852 . 0.973 no
C86 . H861 . 0.965 no
C86 . H862 . 0.982 no
C91 . C92 . 1.534(3) yes
C91 . C96 . 1.533(3) yes
C91 . H911 . 0.977 no
C92 . C93 . 1.532(3) yes
C92 . H921 . 0.962 no
C92 . H922 . 0.968 no
C93 . C94 . 1.525(3) yes
C93 . H931 . 0.959 no
C93 . H932 . 0.977 no
C94 . C95 . 1.522(4) yes
C94 . H941 . 0.971 no
C94 . H942 . 0.975 no
C95 . C96 . 1.535(3) yes
C95 . H951 . 0.988 no
C95 . H952 . 0.988 no
C96 . H961 . 0.970 no
C96 . H962 . 0.969 no
Al1 . O1 . 1.7273(16) yes
Al1 . O2 . 1.7182(18) yes
Al1 . O3 . 1.7165(15) yes
Al1 . O4 . 1.7165(15) yes
O1 . C111 . 1.346(3) yes
C111 . C112 . 1.553(3) yes
C111 . C113 . 1.549(4) yes
C111 . C114 . 1.559(3) yes
C112 . F11 . 1.320(3) yes
C112 . F12 . 1.332(3) yes
C112 . F13 . 1.332(3) yes
C113 . F14 . 1.337(5) yes
C113 . F15 . 1.316(4) yes
C113 . F16 . 1.328(4) yes
C114 . F17 . 1.323(3) yes
C114 . F18 . 1.331(3) yes
C114 . F19 . 1.323(3) yes
O2 . C121 . 1.350(3) yes
C121 . C122 . 1.543(4) yes
C121 . C123 . 1.525(4) yes
C121 . C124 . 1.558(4) yes
C122 . F21 . 1.343(4) yes
C122 . F22 . 1.320(4) yes
C122 . F23 . 1.337(5) yes
C123 . F24 . 1.357(5) yes
C123 . F25 . 1.332(5) yes
C123 . F26 . 1.325(4) yes
C124 . F27 . 1.345(4) yes
C124 . F28 . 1.321(4) yes
C124 . F29 . 1.321(4) yes
O3 . C131 . 1.3612(17) yes
C131 . C132 . 1.5347(19) yes
C131 . C133 . 1.5400(19) yes
C131 . C134 . 1.5657(19) yes
C131 . C135 . 1.633(3) yes
C131 . C136 . 1.523(3) yes
C131 . C137 . 1.527(3) yes
C132 . F31 . 1.346(3) yes
C132 . F32 . 1.327(3) yes
C132 . F33 . 1.301(3) yes
C133 . F34 . 1.347(3) yes
C133 . F35 . 1.293(3) yes
C133 . F36 . 1.371(3) yes
C134 . F37 . 1.361(3) yes
C134 . F38 . 1.356(3) yes
C134 . F39 . 1.311(3) yes
C135 . F131 . 1.347(6) yes
C135 . F132 . 1.350(5) yes
C135 . F133 . 1.340(5) yes
C136 . F134 . 1.337(6) yes
C136 . F135 . 1.294(5) yes
C136 . F136 . 1.249(5) yes
C137 . F137 . 1.327(6) yes
C137 . F138 . 1.275(5) yes
C137 . F139 . 1.374(5) yes
O4 . C141 . 1.3641(18) yes
C141 . C142 . 1.558(3) yes
C141 . C143 . 1.541(2) yes
C141 . C144 . 1.512(2) yes
C141 . C145 . 1.543(3) yes
C141 . C146 . 1.546(3) yes
C141 . C147 . 1.549(3) yes
C142 . F41 . 1.349(4) yes
C142 . F42 . 1.312(4) yes
C142 . F43 . 1.358(3) yes
C143 . F44 . 1.355(4) yes
C143 . F45 . 1.355(4) yes
C143 . F46 . 1.318(4) yes
C144 . F47 . 1.341(4) yes
C144 . F48 . 1.344(4) yes
C144 . F49 . 1.323(4) yes
C145 . F141 . 1.351(5) yes
C145 . F142 . 1.328(4) yes
C145 . F143 . 1.323(5) yes
C146 . F144 . 1.332(5) yes
C146 . F145 . 1.300(4) yes
C146 . F146 . 1.317(5) yes
C147 . F147 . 1.338(5) yes
C147 . F148 . 1.322(5) yes
C147 . F149 . 1.329(5) yes
C151 . C153 2_666 1.373(5) yes
C151 . C152 . 1.379(5) yes
C151 . F51 . 1.130(7) yes
C151 . C153 2_666 1.373(5) yes
C151 . C152 . 1.379(5) yes
C151 . H1511 . 0.924 no
C152 . C153 . 1.359(5) yes
C152 . H1521 . 0.930 no
C153 . H1531 . 0.934 no
C153 . F151 . 1.270(7) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C68 . H683 . C9 . 140 0.98 2.47 3.293(3) yes
C72 . H722 . C96 . 128 0.98 2.59 3.285(3) yes
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 -0.061 0.258 0.227 59 1 ' '
2 0.060 0.742 0.773 60 1 ' '
3 0.500 0.000 0.500 208 42 ' '
