#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:18:08 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179321 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/18/4321854.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_4321854
loop_
_publ_author_name
'Wayne A. King'
'Brian L. Scott'
'Juergen Eckert'
'Gregory J. Kubas'
_publ_section_title
;
 Reversible Displacement of Polyagostic Interactions in 16e
 [Mn(CO)(R2PC2H4PR2)2]+ by H2, N2, and SO2. Binding and Activation of
 η2-H2 trans to CO Is Nearly Invariant to Changes in Charge and cis
 Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1069
_journal_page_last               1084
_journal_paper_doi               10.1021/ic981263l
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C45 H48 F20 Ga Mn O P4'
_chemical_formula_weight         1233.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                105.184(6)
_cell_angle_beta                 109.207(8)
_cell_angle_gamma                103.632(7)
_cell_formula_units_Z            2
_cell_length_a                   12.987(2)
_cell_length_b                   14.942(2)
_cell_length_c                   15.622(2)
_cell_measurement_temperature    197
_cell_volume                     2584.8(7)
_computing_cell_refinement       'XSCANS 2.10b (Siemens, 1994)'
_computing_data_collection       'XSCANS 2.10b (Siemens, 1994)'
_computing_data_reduction        'XSCANS 2.10b (Siemens, 1994)'
_computing_molecular_graphics    'SHELXTL 4.2/360 (Siemens, 1990)'
_computing_publication_material  'SHELXTL 4.2/360 (Siemens, 1990)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      197
_diffrn_measurement_device       'Siemens P4/PC/\'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0987
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9908
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.996
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             1244
_refine_diff_density_max         1.411
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.425
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.179
_refine_ls_goodness_of_fit_obs   1.235
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         8673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.179
_refine_ls_restrained_S_obs      1.235
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_obs          0.0522
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0947P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1581
_refine_ls_wR_factor_obs         0.1462
_reflns_number_observed          6870
_reflns_number_total             8673
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic981263l_2.cif
_cod_data_source_block           xr131
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0947P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0947P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2584.8(6)
_cod_database_code               4321854
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ga1 Ga 0.04657(4) 0.79524(3) 0.23793(3) 0.03174(15) Uani 1 d . .
Mn1 Mn -0.49856(5) 0.33523(4) 0.28574(4) 0.0270(2) Uani 1 d . .
P1 P -0.68586(9) 0.26165(8) 0.26443(8) 0.0321(2) Uani 1 d . .
P2 P -0.56502(10) 0.45456(8) 0.24646(8) 0.0345(3) Uani 1 d . .
P3 P -0.31232(9) 0.40977(8) 0.30920(8) 0.0331(3) Uani 1 d . .
P4 P -0.43728(9) 0.21355(8) 0.32059(7) 0.0313(2) Uani 1 d . .
F23 F 0.1334(2) 0.6786(2) 0.3851(2) 0.0509(7) Uani 1 d . .
F24 F 0.0958(3) 0.4845(2) 0.3437(2) 0.0604(8) Uani 1 d . .
F25 F -0.0310(3) 0.3530(2) 0.1577(2) 0.0656(9) Uani 1 d . .
F26 F -0.1153(2) 0.4176(2) 0.0111(2) 0.0584(8) Uani 1 d . .
F27 F -0.0793(2) 0.6113(2) 0.0519(2) 0.0474(6) Uani 1 d . .
F29 F -0.0239(3) 0.7918(2) 0.4097(2) 0.0596(8) Uani 1 d . .
F30 F 0.0538(4) 0.9226(3) 0.5917(3) 0.0889(12) Uani 1 d . .
F31 F 0.2348(4) 1.0954(3) 0.6567(2) 0.1041(15) Uani 1 d . .
F32 F 0.3363(3) 1.1340(2) 0.5378(2) 0.0878(12) Uani 1 d . .
F33 F 0.2623(2) 1.0046(2) 0.3583(2) 0.0542(7) Uani 1 d . .
F35 F -0.0046(3) 0.9761(2) 0.2063(2) 0.0596(8) Uani 1 d . .
F36 F -0.2016(4) 1.0165(3) 0.1445(3) 0.0875(12) Uani 1 d . .
F37 F -0.4111(3) 0.8742(4) 0.0849(3) 0.0968(13) Uani 1 d . .
F38 F -0.4220(2) 0.6941(3) 0.0939(3) 0.0806(11) Uani 1 d . .
F39 F -0.2266(2) 0.6547(2) 0.1597(2) 0.0579(8) Uani 1 d . .
F41 F 0.3030(2) 0.8145(2) 0.2887(2) 0.0576(8) Uani 1 d . .
F42 F 0.4393(3) 0.8362(3) 0.1935(3) 0.0813(10) Uani 1 d . .
F43 F 0.3547(3) 0.8550(3) 0.0166(3) 0.0809(11) Uani 1 d . .
F44 F 0.1322(3) 0.8495(2) -0.0628(2) 0.0678(9) Uani 1 d . .
F45 F -0.0039(2) 0.8280(2) 0.0326(2) 0.0580(7) Uani 1 d . .
O1 O -0.4232(3) 0.4353(2) 0.4946(2) 0.0428(7) Uani 1 d . .
C1 C -0.7078(4) 0.2766(3) 0.3767(3) 0.0443(11) Uani 1 d . .
H1A H -0.6587(4) 0.2485(3) 0.4146(3) 0.053 Uiso 1 calc R .
H1B H -0.6799(4) 0.3471(3) 0.4144(3) 0.053 Uiso 1 calc R .
C2 C -0.8322(5) 0.2310(4) 0.3670(4) 0.066(2) Uani 1 d . .
H2A H -0.8315(5) 0.2442(4) 0.4308(4) 0.099 Uiso 1 calc R .
H2B H -0.8607(5) 0.1607(4) 0.3322(4) 0.099 Uiso 1 calc R .
H2C H -0.8820(5) 0.2597(4) 0.3320(4) 0.099 Uiso 1 calc R .
C3 C -0.7731(4) 0.1305(3) 0.1862(3) 0.0461(11) Uani 1 d . .
H3A H -0.7411(4) 0.0890(3) 0.2174(3) 0.055 Uiso 1 calc R .
H3B H -0.8522(4) 0.1172(3) 0.1811(3) 0.055 Uiso 1 calc R .
C4 C -0.7769(5) 0.1020(3) 0.0844(3) 0.0514(12) Uani 1 d . .
H4A H -0.8235(5) 0.0332(3) 0.0478(3) 0.077 Uiso 1 calc R .
H4B H -0.6992(5) 0.1133(3) 0.0885(3) 0.077 Uiso 1 calc R .
H4C H -0.8103(5) 0.1416(3) 0.0523(3) 0.077 Uiso 1 calc R .
C5 C -0.4848(4) 0.5865(3) 0.3227(4) 0.0468(11) Uani 1 d . .
H5A H -0.4496(4) 0.5926(3) 0.3901(4) 0.056 Uiso 1 calc R .
H5B H -0.4221(4) 0.6105(3) 0.3045(4) 0.056 Uiso 1 calc R .
C6 C -0.5574(7) 0.6538(5) 0.3162(6) 0.115(3) Uani 1 d . .
H6A H -0.5083(7) 0.7209(5) 0.3583(6) 0.172 Uiso 1 calc R .
H6B H -0.6185(7) 0.6324(5) 0.3360(6) 0.172 Uiso 1 calc R .
H6C H -0.5909(7) 0.6504(5) 0.2502(6) 0.172 Uiso 1 calc R .
C7 C -0.5940(6) 0.4486(4) 0.1213(4) 0.064(2) Uani 1 d . .
H7A H -0.5216(6) 0.4554(4) 0.1139(4) 0.077 Uiso 1 calc R .
H7B H -0.6481(6) 0.3825(4) 0.0774(4) 0.077 Uiso 1 calc R .
C8 C -0.6406(6) 0.5193(5) 0.0862(5) 0.089(2) Uani 1 d . .
H8A H -0.6506(6) 0.5062(5) 0.0199(5) 0.133 Uiso 1 calc R .
H8B H -0.5871(6) 0.5857(5) 0.1263(5) 0.133 Uiso 1 calc R .
H8C H -0.7144(6) 0.5123(5) 0.0895(5) 0.133 Uiso 1 calc R .
C9 C -0.2233(4) 0.5178(4) 0.4240(3) 0.0502(12) Uani 1 d . .
H9A H -0.2656(4) 0.5632(4) 0.4276(3) 0.060 Uiso 1 calc R .
H9B H -0.2174(4) 0.4950(4) 0.4776(3) 0.060 Uiso 1 calc R .
C10 C -0.1001(4) 0.5764(4) 0.4412(4) 0.0560(13) Uani 1 d . .
H10A H -0.0637(4) 0.6302(4) 0.5033(4) 0.084 Uiso 1 calc R .
H10B H -0.1038(4) 0.6022(4) 0.3905(4) 0.084 Uiso 1 calc R .
H10C H -0.0553(4) 0.5336(4) 0.4406(4) 0.084 Uiso 1 calc R .
C11 C -0.2766(4) 0.4521(4) 0.2178(3) 0.0453(11) Uani 1 d . .
H11A H -0.3081(4) 0.5038(4) 0.2105(3) 0.054 Uiso 1 calc R .
H11B H -0.1926(4) 0.4811(4) 0.2424(3) 0.054 Uiso 1 calc R .
C12 C -0.3227(5) 0.3714(4) 0.1184(3) 0.0569(13) Uani 1 d . .
H12A H -0.3007(5) 0.3990(4) 0.0753(3) 0.085 Uiso 1 calc R .
H12B H -0.4061(5) 0.3434(4) 0.0924(3) 0.085 Uiso 1 calc R .
H12C H -0.2905(5) 0.3206(4) 0.1244(3) 0.085 Uiso 1 calc R .
C13 C -0.4691(4) 0.1747(3) 0.4142(3) 0.0434(11) Uani 1 d . .
H13A H -0.4469(4) 0.2341(3) 0.4701(3) 0.052 Uiso 1 calc R .
H13B H -0.5528(4) 0.1424(3) 0.3887(3) 0.052 Uiso 1 calc R .
C14 C -0.4125(5) 0.1065(4) 0.4504(4) 0.0604(14) Uani 1 d . .
H14A H -0.4366(5) 0.0923(4) 0.4988(4) 0.091 Uiso 1 calc R .
H14B H -0.3293(5) 0.1379(4) 0.4787(4) 0.091 Uiso 1 calc R .
H14C H -0.4357(5) 0.0458(4) 0.3968(4) 0.091 Uiso 1 calc R .
C15 C -0.4789(4) 0.0929(3) 0.2241(3) 0.0446(11) Uani 1 d . .
H15A H -0.4421(4) 0.0525(3) 0.2536(3) 0.054 Uiso 1 calc R .
H15B H -0.5625(4) 0.0599(3) 0.1985(3) 0.054 Uiso 1 calc R .
C16 C -0.4476(5) 0.0961(4) 0.1395(4) 0.0594(14) Uani 1 d . .
H16A H -0.4728(5) 0.0299(4) 0.0936(4) 0.089 Uiso 1 calc R .
H16B H -0.3647(5) 0.1265(4) 0.1633(4) 0.089 Uiso 1 calc R .
H16C H -0.4854(5) 0.1340(4) 0.1080(4) 0.089 Uiso 1 calc R .
C17 C -0.7769(4) 0.3243(3) 0.2072(3) 0.0433(11) Uani 1 d . .
H17A H -0.7998(4) 0.2990(3) 0.1373(3) 0.052 Uiso 1 calc R .
H17B H -0.8469(4) 0.3119(3) 0.2188(3) 0.052 Uiso 1 calc R .
C18 C -0.7084(4) 0.4351(3) 0.2500(4) 0.0439(11) Uani 1 d . .
H18A H -0.6989(4) 0.4629(3) 0.3168(4) 0.053 Uiso 1 calc R .
H18B H -0.7500(4) 0.4678(3) 0.2125(4) 0.053 Uiso 1 calc R .
C19 C -0.2321(4) 0.3249(4) 0.3237(4) 0.0446(11) Uani 1 d . .
H19A H -0.2414(4) 0.2839(4) 0.2603(4) 0.054 Uiso 1 calc R .
H19B H -0.1497(4) 0.3628(4) 0.3628(4) 0.054 Uiso 1 calc R .
C20 C -0.2767(4) 0.2593(4) 0.3730(4) 0.0453(11) Uani 1 d . .
H20A H -0.2459(4) 0.2967(4) 0.4424(4) 0.054 Uiso 1 calc R .
H20B H -0.2500(4) 0.2035(4) 0.3642(4) 0.054 Uiso 1 calc R .
C21 C -0.4562(3) 0.3973(3) 0.4124(3) 0.0338(9) Uani 1 d . .
C22 C 0.0258(3) 0.6529(3) 0.2202(3) 0.0327(9) Uani 1 d . .
C23 C 0.0698(3) 0.6160(3) 0.2904(3) 0.0365(9) Uani 1 d . .
C24 C 0.0529(4) 0.5167(3) 0.2715(3) 0.0411(10) Uani 1 d . .
C25 C -0.0105(4) 0.4498(3) 0.1774(4) 0.0454(11) Uani 1 d . .
C26 C -0.0536(4) 0.4830(3) 0.1036(3) 0.0402(10) Uani 1 d . .
C27 C -0.0348(4) 0.5823(3) 0.1266(3) 0.0368(9) Uani 1 d . .
C28 C 0.1187(4) 0.8915(3) 0.3770(3) 0.0347(9) Uani 1 d . .
C29 C 0.0686(4) 0.8757(3) 0.4404(3) 0.0437(11) Uani 1 d . .
C30 C 0.1049(5) 0.9414(4) 0.5332(4) 0.0552(13) Uani 1 d . .
C31 C 0.1969(5) 1.0294(4) 0.5664(4) 0.0631(15) Uani 1 d . .
C32 C 0.2471(5) 1.0486(4) 0.5053(4) 0.0553(13) Uani 1 d . .
C33 C 0.2079(4) 0.9797(3) 0.4140(3) 0.0381(10) Uani 1 d . .
C34 C -0.1070(4) 0.8142(3) 0.1831(3) 0.0352(9) Uani 1 d . .
C35 C -0.1079(4) 0.9037(3) 0.1781(3) 0.0407(10) Uani 1 d . .
C36 C -0.2064(5) 0.9267(4) 0.1468(4) 0.0524(13) Uani 1 d . .
C37 C -0.3123(5) 0.8550(5) 0.1178(4) 0.0581(14) Uani 1 d . .
C38 C -0.3174(4) 0.7642(4) 0.1219(4) 0.0505(12) Uani 1 d . .
C39 C -0.2159(4) 0.7460(3) 0.1552(3) 0.0404(10) Uani 1 d . .
C40 C 0.1444(4) 0.8220(3) 0.1650(3) 0.0373(10) Uani 1 d . .
C41 C 0.2580(4) 0.8245(3) 0.2014(3) 0.0422(10) Uani 1 d . .
C42 C 0.3295(4) 0.8349(4) 0.1541(4) 0.0542(13) Uani 1 d . .
C43 C 0.2878(5) 0.8435(4) 0.0660(4) 0.0547(14) Uani 1 d . .
C44 C 0.1752(5) 0.8408(3) 0.0248(3) 0.0478(12) Uani 1 d . .
C45 C 0.1068(4) 0.8304(3) 0.0764(3) 0.0406(10) Uani 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'
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
C40 Ga1 C22 101.5(2) . . ?
C40 Ga1 C34 112.6(2) . . ?
C22 Ga1 C34 112.1(2) . . ?
C40 Ga1 C28 113.1(2) . . ?
C22 Ga1 C28 115.7(2) . . ?
C34 Ga1 C28 102.2(2) . . ?
C21 Mn1 P4 88.83(14) . . ?
C21 Mn1 P3 88.44(13) . . ?
P4 Mn1 P3 85.40(4) . . ?
C21 Mn1 P2 92.51(14) . . ?
P4 Mn1 P2 178.29(5) . . ?
P3 Mn1 P2 95.69(4) . . ?
C21 Mn1 P1 90.69(13) . . ?
P4 Mn1 P1 94.78(4) . . ?
P3 Mn1 P1 179.11(4) . . ?
P2 Mn1 P1 84.15(4) . . ?
C17 P1 C1 101.6(2) . . ?
C17 P1 C3 101.4(2) . . ?
C1 P1 C3 104.0(2) . . ?
C17 P1 Mn1 108.9(2) . . ?
C1 P1 Mn1 115.6(2) . . ?
C3 P1 Mn1 122.6(2) . . ?
C18 P2 C5 102.6(2) . . ?
C18 P2 C7 103.4(3) . . ?
C5 P2 C7 104.5(3) . . ?
C18 P2 Mn1 108.6(2) . . ?
C5 P2 Mn1 120.8(2) . . ?
C7 P2 Mn1 114.9(2) . . ?
C19 P3 C9 101.7(2) . . ?
C19 P3 C11 102.2(2) . . ?
C9 P3 C11 103.2(2) . . ?
C19 P3 Mn1 109.5(2) . . ?
C9 P3 Mn1 115.2(2) . . ?
C11 P3 Mn1 122.5(2) . . ?
C13 P4 C15 101.4(2) . . ?
C13 P4 C20 102.6(2) . . ?
C15 P4 C20 103.3(2) . . ?
C13 P4 Mn1 117.5(2) . . ?
C15 P4 Mn1 121.18(15) . . ?
C20 P4 Mn1 108.6(2) . . ?
C2 C1 P1 118.0(4) . . ?
C4 C3 P1 113.8(3) . . ?
C6 C5 P2 115.5(4) . . ?
C8 C7 P2 120.1(5) . . ?
C10 C9 P3 118.1(3) . . ?
C12 C11 P3 114.4(3) . . ?
C14 C13 P4 118.3(4) . . ?
C16 C15 P4 116.0(3) . . ?
C18 C17 P1 109.1(3) . . ?
C17 C18 P2 108.7(3) . . ?
C20 C19 P3 110.5(3) . . ?
C19 C20 P4 110.3(3) . . ?
O1 C21 Mn1 175.8(4) . . ?
C23 C22 C27 114.2(4) . . ?
C23 C22 Ga1 127.7(3) . . ?
C27 C22 Ga1 118.0(3) . . ?
F23 C23 C22 119.7(4) . . ?
F23 C23 C24 116.4(4) . . ?
C22 C23 C24 123.9(4) . . ?
F24 C24 C25 119.6(4) . . ?
F24 C24 C23 121.2(4) . . ?
C25 C24 C23 119.2(4) . . ?
F25 C25 C24 120.3(4) . . ?
F25 C25 C26 120.2(4) . . ?
C24 C25 C26 119.5(4) . . ?
F26 C26 C27 121.4(4) . . ?
F26 C26 C25 119.7(4) . . ?
C27 C26 C25 118.9(4) . . ?
F27 C27 C26 116.8(4) . . ?
F27 C27 C22 118.9(4) . . ?
C26 C27 C22 124.3(4) . . ?
C33 C28 C29 114.5(4) . . ?
C33 C28 Ga1 125.1(3) . . ?
C29 C28 Ga1 119.9(3) . . ?
F29 C29 C30 116.5(4) . . ?
F29 C29 C28 119.4(4) . . ?
C30 C29 C28 124.0(4) . . ?
F30 C30 C29 121.8(5) . . ?
F30 C30 C31 119.9(4) . . ?
C29 C30 C31 118.3(4) . . ?
F31 C31 C32 120.6(5) . . ?
F31 C31 C30 120.0(5) . . ?
C32 C31 C30 119.4(4) . . ?
F32 C32 C33 121.2(4) . . ?
F32 C32 C31 119.2(4) . . ?
C33 C32 C31 119.6(5) . . ?
F33 C33 C28 120.0(4) . . ?
F33 C33 C32 115.8(4) . . ?
C28 C33 C32 124.1(4) . . ?
C35 C34 C39 114.3(4) . . ?
C35 C34 Ga1 119.5(3) . . ?
C39 C34 Ga1 126.0(3) . . ?
F35 C35 C34 118.5(4) . . ?
F35 C35 C36 116.9(4) . . ?
C34 C35 C36 124.6(4) . . ?
F36 C36 C35 121.9(5) . . ?
F36 C36 C37 119.8(5) . . ?
C35 C36 C37 118.3(5) . . ?
F37 C37 C38 120.0(5) . . ?
F37 C37 C36 120.0(5) . . ?
C38 C37 C36 120.0(4) . . ?
F38 C38 C37 119.7(4) . . ?
F38 C38 C39 121.2(5) . . ?
C37 C38 C39 119.0(5) . . ?
F39 C39 C38 116.2(4) . . ?
F39 C39 C34 120.1(4) . . ?
C38 C39 C34 123.7(4) . . ?
C45 C40 C41 114.7(4) . . ?
C45 C40 Ga1 125.8(3) . . ?
C41 C40 Ga1 119.3(3) . . ?
F41 C41 C42 116.6(4) . . ?
F41 C41 C40 119.2(4) . . ?
C42 C41 C40 124.1(5) . . ?
F42 C42 C43 120.1(5) . . ?
F42 C42 C41 121.1(5) . . ?
C43 C42 C41 118.8(5) . . ?
F43 C43 C42 121.4(5) . . ?
F43 C43 C44 118.3(5) . . ?
C42 C43 C44 120.3(4) . . ?
F44 C44 C43 121.1(4) . . ?
F44 C44 C45 120.6(5) . . ?
C43 C44 C45 118.3(4) . . ?
C40 C45 F45 120.2(4) . . ?
C40 C45 C44 123.8(5) . . ?
F45 C45 C44 116.0(4) . . ?
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 C40 2.005(4) . ?
Ga1 C22 2.011(4) . ?
Ga1 C34 2.015(4) . ?
Ga1 C28 2.014(4) . ?
Mn1 C21 1.777(4) . ?
Mn1 P4 2.2695(12) . ?
Mn1 P3 2.2711(12) . ?
Mn1 P2 2.2914(12) . ?
Mn1 P1 2.2916(12) . ?
P1 C17 1.827(4) . ?
P1 C1 1.834(4) . ?
P1 C3 1.845(4) . ?
P2 C18 1.837(4) . ?
P2 C5 1.838(5) . ?
P2 C7 1.839(5) . ?
P3 C19 1.834(5) . ?
P3 C9 1.843(5) . ?
P3 C11 1.850(4) . ?
P4 C13 1.837(4) . ?
P4 C15 1.843(4) . ?
P4 C20 1.843(5) . ?
F23 C23 1.362(5) . ?
F24 C24 1.347(5) . ?
F25 C25 1.338(5) . ?
F26 C26 1.348(5) . ?
F27 C27 1.350(5) . ?
F29 C29 1.357(5) . ?
F30 C30 1.342(5) . ?
F31 C31 1.338(6) . ?
F32 C32 1.344(6) . ?
F33 C33 1.358(5) . ?
F35 C35 1.357(5) . ?
F36 C36 1.340(6) . ?
F37 C37 1.344(6) . ?
F38 C38 1.353(6) . ?
F39 C39 1.361(5) . ?
F41 C41 1.358(5) . ?
F42 C42 1.348(6) . ?
F43 C43 1.350(5) . ?
F44 C44 1.350(5) . ?
F45 C45 1.360(5) . ?
O1 C21 1.139(5) . ?
C1 C2 1.536(6) . ?
C3 C4 1.517(7) . ?
C5 C6 1.533(8) . ?
C7 C8 1.473(8) . ?
C9 C10 1.528(6) . ?
C11 C12 1.514(7) . ?
C13 C14 1.510(7) . ?
C15 C16 1.514(6) . ?
C17 C18 1.520(6) . ?
C19 C20 1.520(6) . ?
C22 C23 1.373(6) . ?
C22 C27 1.384(6) . ?
C23 C24 1.381(6) . ?
C24 C25 1.372(7) . ?
C25 C26 1.376(7) . ?
C26 C27 1.372(6) . ?
C28 C33 1.363(6) . ?
C28 C29 1.390(6) . ?
C29 C30 1.369(7) . ?
C30 C31 1.386(8) . ?
C31 C32 1.371(7) . ?
C32 C33 1.364(6) . ?
C34 C35 1.361(6) . ?
C34 C39 1.383(6) . ?
C35 C36 1.371(7) . ?
C36 C37 1.374(8) . ?
C37 C38 1.362(8) . ?
C38 C39 1.369(7) . ?
C40 C45 1.358(6) . ?
C40 C41 1.383(6) . ?
C41 C42 1.370(6) . ?
C42 C43 1.356(8) . ?
C43 C44 1.377(8) . ?
C44 C45 1.391(6) . ?
