#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:10:05 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179778 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/74/7007402.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_7007402
loop_
_publ_author_name
'Aldridge, Simon'
'Baker, Robert J.'
'Coombs, Natalie D.'
'Jones, Cameron'
'Rose, Richard P.'
'Rossin, Andrea'
'Willock, David J.'
_publ_section_title
;
 Complexes of a gallium heterocycle with transition metal
 dicyclopentadienyl and cyclopentadienylcarbonyl fragments, and with a
 dialkylmanganese compound.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3313
_journal_page_last               3320
_journal_paper_doi               10.1039/b604640a
_journal_year                    2006
_chemical_formula_sum            'C52 H104 Ga K Mn N4 Si4'
_chemical_formula_weight         1061.51
_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-97
_cell_angle_alpha                108.31(3)
_cell_angle_beta                 96.90(3)
_cell_angle_gamma                92.94(3)
_cell_formula_units_Z            2
_cell_length_a                   12.697(3)
_cell_length_b                   14.656(3)
_cell_length_c                   17.878(4)
_cell_measurement_temperature    150(2)
_cell_volume                     3121.5(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20196
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.811
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_correction_T_min  0.803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1150
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.204
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         10864
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1068P)²+5.2546P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1914
_refine_ls_wR_factor_ref         0.1980
_reflns_number_gt                8908
_reflns_number_total             10864
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b604640a.txt
_cod_data_source_block           compound17
_cod_original_cell_volume        3121.5(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7007402
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.67566(3) 0.16312(3) 0.32354(3) 0.03250(18) Uani 1 1 d . . .
Mn1 Mn 0.66882(5) 0.25451(5) 0.21577(4) 0.0359(2) Uani 1 1 d . . .
K1 K 0.79928(8) -0.05117(7) 0.28041(6) 0.0445(3) Uani 1 1 d . . .
Si1 Si 0.84124(13) 0.16021(11) 0.09016(9) 0.0527(4) Uani 1 1 d . . .
Si2 Si 0.88286(12) 0.37727(10) 0.21368(9) 0.0505(4) Uani 1 1 d . . .
Si3 Si 0.49937(12) 0.42822(10) 0.25364(9) 0.0510(4) Uani 1 1 d . . .
Si4 Si 0.42144(11) 0.21623(10) 0.14114(8) 0.0471(3) Uani 1 1 d . . .
N1 N 0.6135(3) 0.0614(2) 0.3572(2) 0.0363(8) Uani 1 1 d . . .
N2 N 0.8013(3) 0.1570(2) 0.3951(2) 0.0313(7) Uani 1 1 d . . .
N3 N 0.9230(5) -0.1914(4) 0.1891(3) 0.0724(15) Uani 1 1 d . . .
N4 N 0.8610(4) -0.1973(3) 0.3453(3) 0.0527(11) Uani 1 1 d . . .
C1 C 0.6805(3) 0.0474(3) 0.4205(3) 0.0348(9) Uani 1 1 d . . .
H1 H 0.6587 0.0052 0.4479 0.042 Uiso 1 1 calc R . .
C2 C 0.7774(3) 0.0974(3) 0.4400(3) 0.0323(9) Uani 1 1 d . . .
H2 H 0.8273 0.0926 0.4824 0.039 Uiso 1 1 calc R . .
C3 C 0.5034(3) 0.0290(3) 0.3497(3) 0.0415(11) Uani 1 1 d . . .
C4 C 0.4369(4) 0.0850(4) 0.4016(3) 0.0490(12) Uani 1 1 d . . .
C5 C 0.3323(4) 0.0484(4) 0.3956(4) 0.0631(15) Uani 1 1 d . . .
H5 H 0.2877 0.0844 0.4308 0.076 Uiso 1 1 calc R . .
C6 C 0.2915(4) -0.0377(4) 0.3409(4) 0.0665(17) Uani 1 1 d . . .
H6 H 0.2198 -0.0616 0.3386 0.080 Uiso 1 1 calc R . .
C7 C 0.3549(4) -0.0901(4) 0.2886(4) 0.0621(15) Uani 1 1 d . . .
H7 H 0.3253 -0.1490 0.2493 0.074 Uiso 1 1 calc R . .
C8 C 0.4611(4) -0.0588(4) 0.2921(3) 0.0519(13) Uani 1 1 d . B .
C9 C 0.4788(4) 0.1824(4) 0.4626(3) 0.0517(12) Uani 1 1 d . . .
H9 H 0.5460 0.2049 0.4469 0.062 Uiso 1 1 calc R . .
C10 C 0.4001(5) 0.2583(4) 0.4642(4) 0.0659(16) Uani 1 1 d . . .
H10A H 0.3829 0.2628 0.4106 0.099 Uiso 1 1 calc R . .
H10B H 0.4322 0.3211 0.5008 0.099 Uiso 1 1 calc R . .
H10C H 0.3348 0.2398 0.4821 0.099 Uiso 1 1 calc R . .
C11 C 0.5056(4) 0.1748(5) 0.5453(4) 0.0638(15) Uani 1 1 d . . .
H11A H 0.4410 0.1527 0.5621 0.096 Uiso 1 1 calc R . .
H11B H 0.5343 0.2382 0.5828 0.096 Uiso 1 1 calc R . .
H11C H 0.5589 0.1285 0.5445 0.096 Uiso 1 1 calc R . .
C12 C 0.5297(5) -0.1211(4) 0.2370(4) 0.0734(19) Uani 1 1 d D . .
H12 H 0.6008 -0.1119 0.2705 0.088 Uiso 1 1 calc R A 1
C13 C 0.4967(8) -0.2333(5) 0.2120(7) 0.072(3) Uani 0.672(12) 1 d PD B 1
H13A H 0.5484 -0.2687 0.1803 0.108 Uiso 0.672(12) 1 calc PR B 1
H13B H 0.4257 -0.2486 0.1804 0.108 Uiso 0.672(12) 1 calc PR B 1
H13C H 0.4956 -0.2522 0.2599 0.108 Uiso 0.672(12) 1 calc PR B 1
C13A C 0.5815(16) -0.1977(14) 0.2432(17) 0.092(9) Uani 0.328(12) 1 d PD B 2
H13D H 0.6255 -0.2176 0.2005 0.138 Uiso 0.328(12) 1 calc PR B 2
H13E H 0.5294 -0.2514 0.2389 0.138 Uiso 0.328(12) 1 calc PR B 2
H13F H 0.6271 -0.1794 0.2949 0.138 Uiso 0.328(12) 1 calc PR B 2
C14 C 0.5511(8) -0.0919(6) 0.1721(5) 0.062(3) Uani 0.672(12) 1 d PD B 1
H14A H 0.6074 -0.1282 0.1470 0.093 Uiso 0.672(12) 1 calc PR B 1
H14B H 0.5745 -0.0227 0.1909 0.093 Uiso 0.672(12) 1 calc PR B 1
H14C H 0.4863 -0.1045 0.1332 0.093 Uiso 0.672(12) 1 calc PR B 1
C14A C 0.4680(17) -0.1414(16) 0.1491(11) 0.084(7) Uani 0.328(12) 1 d PD B 2
H14D H 0.5184 -0.1582 0.1106 0.126 Uiso 0.328(12) 1 calc PR B 2
H14E H 0.4352 -0.0834 0.1459 0.126 Uiso 0.328(12) 1 calc PR B 2
H14F H 0.4124 -0.1950 0.1370 0.126 Uiso 0.328(12) 1 calc PR B 2
C15 C 0.8871(3) 0.2313(3) 0.4286(2) 0.0317(9) Uani 1 1 d . . .
C16 C 0.9822(3) 0.2235(3) 0.3930(3) 0.0339(9) Uani 1 1 d . . .
C17 C 1.0632(4) 0.2987(3) 0.4255(3) 0.0416(10) Uani 1 1 d . . .
H17 H 1.1267 0.2956 0.4019 0.050 Uiso 1 1 calc R . .
C18 C 1.0541(4) 0.3767(3) 0.4900(3) 0.0453(11) Uani 1 1 d . . .
H18 H 1.1108 0.4265 0.5110 0.054 Uiso 1 1 calc R . .
C19 C 0.9618(4) 0.3826(3) 0.5247(3) 0.0414(10) Uani 1 1 d . . .
H19 H 0.9562 0.4366 0.5700 0.050 Uiso 1 1 calc R . .
C20 C 0.8769(3) 0.3111(3) 0.4945(3) 0.0358(9) Uani 1 1 d . . .
C21 C 0.9976(3) 0.1349(3) 0.3258(3) 0.0384(10) Uani 1 1 d . . .
H21 H 0.9282 0.1141 0.2896 0.046 Uiso 1 1 calc R . .
C22 C 1.0823(4) 0.1472(4) 0.2754(3) 0.0546(13) Uani 1 1 d . . .
H22A H 1.0691 0.2022 0.2567 0.082 Uiso 1 1 calc R . .
H22B H 1.0794 0.0884 0.2295 0.082 Uiso 1 1 calc R . .
H22C H 1.1528 0.1588 0.3075 0.082 Uiso 1 1 calc R . .
C23 C 1.0236(4) 0.0527(3) 0.3600(3) 0.0419(10) Uani 1 1 d . . .
H23A H 1.0934 0.0693 0.3933 0.063 Uiso 1 1 calc R . .
H23B H 1.0248 -0.0073 0.3162 0.063 Uiso 1 1 calc R . .
H23C H 0.9690 0.0441 0.3922 0.063 Uiso 1 1 calc R . .
C24 C 0.7768(4) 0.3223(3) 0.5348(3) 0.0429(11) Uani 1 1 d . . .
H24 H 0.7215 0.2698 0.5012 0.052 Uiso 1 1 calc R . .
C25 C 0.7964(4) 0.3112(4) 0.6174(3) 0.0543(13) Uani 1 1 d . . .
H25A H 0.8533 0.3596 0.6508 0.081 Uiso 1 1 calc R . .
H25B H 0.8174 0.2465 0.6126 0.081 Uiso 1 1 calc R . .
H25C H 0.7309 0.3205 0.6417 0.081 Uiso 1 1 calc R . .
C26 C 0.7325(4) 0.4189(4) 0.5396(3) 0.0571(13) Uani 1 1 d . . .
H26A H 0.7795 0.4715 0.5793 0.086 Uiso 1 1 calc R . .
H26B H 0.6611 0.4187 0.5550 0.086 Uiso 1 1 calc R . .
H26C H 0.7288 0.4284 0.4875 0.086 Uiso 1 1 calc R . .
C27 C 0.8285(4) 0.2502(3) 0.1858(3) 0.0422(10) Uani 1 1 d . . .
H27 H 0.8687 0.2258 0.2261 0.051 Uiso 1 1 calc R . .
C28 C 0.5295(4) 0.3154(3) 0.1798(3) 0.0418(10) Uani 1 1 d . . .
H28 H 0.5450 0.3338 0.1326 0.050 Uiso 1 1 calc R . .
C29 C 0.8088(6) 0.0363(4) 0.0959(4) 0.0680(16) Uani 1 1 d . . .
H29A H 0.8519 0.0292 0.1427 0.102 Uiso 1 1 calc R . .
H29B H 0.8245 -0.0124 0.0478 0.102 Uiso 1 1 calc R . .
H29C H 0.7330 0.0274 0.1004 0.102 Uiso 1 1 calc R . .
C30 C 0.7488(6) 0.1741(5) 0.0055(4) 0.0747(18) Uani 1 1 d . . .
H30A H 0.6758 0.1748 0.0182 0.112 Uiso 1 1 calc R . .
H30B H 0.7522 0.1200 -0.0428 0.112 Uiso 1 1 calc R . .
H30C H 0.7699 0.2348 -0.0031 0.112 Uiso 1 1 calc R . .
C31 C 0.9800(6) 0.1599(6) 0.0601(4) 0.083(2) Uani 1 1 d . . .
H31A H 0.9960 0.2181 0.0461 0.125 Uiso 1 1 calc R . .
H31B H 0.9829 0.1026 0.0140 0.125 Uiso 1 1 calc R . .
H31C H 1.0325 0.1588 0.1046 0.125 Uiso 1 1 calc R . .
C32 C 0.8249(6) 0.4346(4) 0.1399(4) 0.0716(18) Uani 1 1 d . . .
H32A H 0.8558 0.4102 0.0905 0.107 Uiso 1 1 calc R . .
H32B H 0.8412 0.5048 0.1620 0.107 Uiso 1 1 calc R . .
H32C H 0.7475 0.4189 0.1287 0.107 Uiso 1 1 calc R . .
C33 C 0.8492(5) 0.4436(4) 0.3150(3) 0.0576(14) Uani 1 1 d . . .
H33A H 0.7716 0.4400 0.3133 0.086 Uiso 1 1 calc R . .
H33B H 0.8780 0.5113 0.3311 0.086 Uiso 1 1 calc R . .
H33C H 0.8803 0.4139 0.3536 0.086 Uiso 1 1 calc R . .
C34 C 1.0333(5) 0.3990(5) 0.2246(5) 0.089(2) Uani 1 1 d . . .
H34A H 1.0659 0.3767 0.2675 0.133 Uiso 1 1 calc R . .
H34B H 1.0539 0.4682 0.2375 0.133 Uiso 1 1 calc R . .
H34C H 1.0578 0.3634 0.1746 0.133 Uiso 1 1 calc R . .
C35 C 0.5831(6) 0.5360(4) 0.2491(4) 0.078(2) Uani 1 1 d . . .
H35A H 0.6585 0.5297 0.2643 0.117 Uiso 1 1 calc R . .
H35B H 0.5623 0.5951 0.2859 0.117 Uiso 1 1 calc R . .
H35C H 0.5721 0.5391 0.1948 0.117 Uiso 1 1 calc R . .
C36 C 0.3573(6) 0.4596(5) 0.2396(5) 0.088(2) Uani 1 1 d . . .
H36A H 0.3389 0.4623 0.1855 0.132 Uiso 1 1 calc R . .
H36B H 0.3503 0.5225 0.2783 0.132 Uiso 1 1 calc R . .
H36C H 0.3091 0.4102 0.2476 0.132 Uiso 1 1 calc R . .
C37 C 0.5274(5) 0.4245(4) 0.3575(3) 0.0639(15) Uani 1 1 d . . .
H37A H 0.4827 0.3709 0.3628 0.096 Uiso 1 1 calc R . .
H37B H 0.5116 0.4854 0.3949 0.096 Uiso 1 1 calc R . .
H37C H 0.6027 0.4151 0.3694 0.096 Uiso 1 1 calc R . .
C38 C 0.3105(5) 0.2397(5) 0.0715(4) 0.080(2) Uani 1 1 d . . .
H38A H 0.2771 0.2969 0.0999 0.120 Uiso 1 1 calc R . .
H38B H 0.2571 0.1838 0.0520 0.120 Uiso 1 1 calc R . .
H38C H 0.3395 0.2507 0.0263 0.120 Uiso 1 1 calc R . .
C39 C 0.3611(5) 0.1869(5) 0.2219(4) 0.0718(17) Uani 1 1 d . . .
H39A H 0.4165 0.1693 0.2566 0.108 Uiso 1 1 calc R . .
H39B H 0.3060 0.1327 0.1983 0.108 Uiso 1 1 calc R . .
H39C H 0.3291 0.2433 0.2532 0.108 Uiso 1 1 calc R . .
C40 C 0.4744(5) 0.1025(4) 0.0803(4) 0.0690(16) Uani 1 1 d . . .
H40A H 0.5048 0.1145 0.0360 0.103 Uiso 1 1 calc R . .
H40B H 0.4161 0.0508 0.0593 0.103 Uiso 1 1 calc R . .
H40C H 0.5297 0.0834 0.1140 0.103 Uiso 1 1 calc R . .
C41 C 1.0118(7) -0.1583(5) 0.1545(4) 0.090(2) Uani 1 1 d . . .
H41A H 1.0396 -0.2143 0.1187 0.135 Uiso 1 1 calc R . .
H41B H 1.0687 -0.1223 0.1973 0.135 Uiso 1 1 calc R . .
H41C H 0.9859 -0.1163 0.1245 0.135 Uiso 1 1 calc R . .
C42 C 0.8401(8) -0.2399(7) 0.1270(5) 0.115(3) Uani 1 1 d U . .
H42A H 0.8135 -0.1950 0.1001 0.173 Uiso 1 1 calc R . .
H42B H 0.7820 -0.2643 0.1491 0.173 Uiso 1 1 calc R . .
H42C H 0.8672 -0.2940 0.0887 0.173 Uiso 1 1 calc R . .
C43 C 0.9657(6) -0.2529(4) 0.2348(4) 0.0727(18) Uani 1 1 d . . .
H43A H 0.9841 -0.3133 0.1968 0.087 Uiso 1 1 calc R . .
H43B H 1.0327 -0.2192 0.2689 0.087 Uiso 1 1 calc R . .
C44 C 0.8954(6) -0.2784(4) 0.2851(4) 0.0696(17) Uani 1 1 d . . .
H44A H 0.9322 -0.3197 0.3122 0.084 Uiso 1 1 calc R . .
H44B H 0.8313 -0.3174 0.2505 0.084 Uiso 1 1 calc R . .
C45 C 0.7699(6) -0.2312(6) 0.3771(6) 0.096(2) Uani 1 1 d . . .
H45A H 0.7921 -0.2790 0.4022 0.143 Uiso 1 1 calc R . .
H45B H 0.7115 -0.2607 0.3335 0.143 Uiso 1 1 calc R . .
H45C H 0.7458 -0.1763 0.4166 0.143 Uiso 1 1 calc R . .
C46 C 0.9440(5) -0.1546(4) 0.4116(3) 0.0627(15) Uani 1 1 d . . .
H46A H 0.9171 -0.1022 0.4517 0.094 Uiso 1 1 calc R . .
H46B H 1.0048 -0.1287 0.3930 0.094 Uiso 1 1 calc R . .
H46C H 0.9666 -0.2037 0.4351 0.094 Uiso 1 1 calc R . .
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'
K K 0.2009 0.2494 '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'
Si Si 0.0817 0.0704 '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
N1 Ga1 N2 84.16(14) . . ?
N1 Ga1 Mn1 147.69(11) . . ?
N2 Ga1 Mn1 125.93(10) . . ?
N1 Ga1 K1 63.55(11) . . ?
N2 Ga1 K1 61.83(11) . . ?
Mn1 Ga1 K1 116.82(3) . . ?
C28 Mn1 C27 134.12(18) . . ?
C28 Mn1 Ga1 122.97(14) . . ?
C27 Mn1 Ga1 102.88(12) . . ?
N4 K1 N3 63.88(13) . . ?
N4 K1 C2 95.25(12) . . ?
N3 K1 C2 148.01(14) . . ?
N4 K1 C1 93.01(13) . . ?
N3 K1 C1 156.89(13) . . ?
C2 K1 C1 25.38(11) . . ?
N4 K1 N2 118.45(12) . . ?
N3 K1 N2 145.71(15) . . ?
C2 K1 N2 26.41(10) . . ?
C1 K1 N2 44.70(10) . . ?
N4 K1 N1 113.69(12) . . ?
N3 K1 N1 164.92(15) . . ?
C2 K1 N1 44.22(10) . . ?
C1 K1 N1 26.07(10) . . ?
N2 K1 N1 49.29(9) . . ?
N4 K1 Ga1 142.24(10) . . ?
N3 K1 Ga1 153.44(11) . . ?
C2 K1 Ga1 49.52(8) . . ?
C1 K1 Ga1 49.51(8) . . ?
N2 K1 Ga1 33.68(6) . . ?
N1 K1 Ga1 33.45(6) . . ?
C27 Si1 C30 112.6(3) . . ?
C27 Si1 C29 109.0(2) . . ?
C30 Si1 C29 107.9(3) . . ?
C27 Si1 C31 115.1(3) . . ?
C30 Si1 C31 106.3(3) . . ?
C29 Si1 C31 105.6(3) . . ?
C27 Si2 C32 110.9(3) . . ?
C27 Si2 C33 108.3(2) . . ?
C32 Si2 C33 109.7(3) . . ?
C27 Si2 C34 115.8(3) . . ?
C32 Si2 C34 107.4(3) . . ?
C33 Si2 C34 104.4(3) . . ?
C28 Si3 C37 111.7(2) . . ?
C28 Si3 C35 111.0(3) . . ?
C37 Si3 C35 107.2(3) . . ?
C28 Si3 C36 115.2(3) . . ?
C37 Si3 C36 106.6(3) . . ?
C35 Si3 C36 104.6(3) . . ?
C28 Si4 C39 112.7(3) . . ?
C28 Si4 C38 113.7(3) . . ?
C39 Si4 C38 107.9(3) . . ?
C28 Si4 C40 110.2(3) . . ?
C39 Si4 C40 107.0(3) . . ?
C38 Si4 C40 104.9(3) . . ?
C1 N1 C3 115.7(3) . . ?
C1 N1 Ga1 111.2(3) . . ?
C3 N1 Ga1 128.3(3) . . ?
C1 N1 K1 74.2(2) . . ?
C3 N1 K1 129.4(3) . . ?
Ga1 N1 K1 83.00(12) . . ?
C2 N2 C15 117.6(3) . . ?
C2 N2 Ga1 110.5(3) . . ?
C15 N2 Ga1 125.6(3) . . ?
C2 N2 K1 75.2(2) . . ?
C15 N2 K1 130.3(3) . . ?
Ga1 N2 K1 84.49(12) . . ?
C42 N3 C43 113.3(6) . . ?
C42 N3 C41 108.8(6) . . ?
C43 N3 C41 107.7(6) . . ?
C42 N3 K1 96.9(5) . . ?
C43 N3 K1 111.0(3) . . ?
C41 N3 K1 118.9(4) . . ?
C46 N4 C44 111.8(5) . . ?
C46 N4 C45 107.2(5) . . ?
C44 N4 C45 109.6(5) . . ?
C46 N4 K1 108.0(3) . . ?
C44 N4 K1 111.0(3) . . ?
C45 N4 K1 109.2(4) . . ?
C2 C1 N1 116.0(4) . . ?
C2 C1 K1 76.1(3) . . ?
N1 C1 K1 79.7(2) . . ?
C1 C2 N2 117.1(4) . . ?
C1 C2 K1 78.5(3) . . ?
N2 C2 K1 78.4(2) . . ?
C8 C3 C4 119.9(4) . . ?
C8 C3 N1 120.1(4) . . ?
C4 C3 N1 120.1(4) . . ?
C5 C4 C3 118.3(5) . . ?
C5 C4 C9 120.3(5) . . ?
C3 C4 C9 121.3(4) . . ?
C6 C5 C4 122.0(6) . . ?
C5 C6 C7 119.6(5) . . ?
C6 C7 C8 121.6(5) . . ?
C7 C8 C3 118.6(5) . . ?
C7 C8 C12 119.9(5) . . ?
C3 C8 C12 121.4(4) . . ?
C11 C9 C4 111.6(4) . . ?
C11 C9 C10 109.9(5) . . ?
C4 C9 C10 111.8(5) . . ?
C13A C12 C14 113.7(13) . . ?
C13A C12 C8 130.0(14) . . ?
C14 C12 C8 116.1(6) . . ?
C13A C12 C13 46.0(9) . . ?
C14 C12 C13 112.5(7) . . ?
C8 C12 C13 114.5(6) . . ?
C13A C12 C14A 111.7(15) . . ?
C14 C12 C14A 46.5(9) . . ?
C8 C12 C14A 105.4(10) . . ?
C13 C12 C14A 79.3(9) . . ?
C20 C15 C16 120.7(4) . . ?
C20 C15 N2 120.4(4) . . ?
C16 C15 N2 118.9(4) . . ?
C17 C16 C15 117.5(4) . . ?
C17 C16 C21 121.0(4) . . ?
C15 C16 C21 121.4(4) . . ?
C18 C17 C16 122.1(4) . . ?
C17 C18 C19 119.7(4) . . ?
C18 C19 C20 121.3(4) . . ?
C19 C20 C15 118.6(4) . . ?
C19 C20 C24 118.8(4) . . ?
C15 C20 C24 122.6(4) . . ?
C16 C21 C22 116.0(4) . . ?
C16 C21 C23 109.0(4) . . ?
C22 C21 C23 109.1(4) . . ?
C20 C24 C25 112.0(4) . . ?
C20 C24 C26 111.1(4) . . ?
C25 C24 C26 110.6(4) . . ?
Si1 C27 Si2 122.7(3) . . ?
Si1 C27 Mn1 114.4(2) . . ?
Si2 C27 Mn1 105.6(2) . . ?
Si4 C28 Si3 117.0(3) . . ?
Si4 C28 Mn1 106.9(2) . . ?
Si3 C28 Mn1 115.1(2) . . ?
C44 C43 N3 115.8(6) . . ?
C43 C44 N4 115.6(5) . . ?
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 N1 1.940(3) . ?
Ga1 N2 1.946(3) . ?
Ga1 Mn1 2.6658(10) . ?
Ga1 K1 3.4925(15) . ?
Mn1 C28 2.143(4) . ?
Mn1 C27 2.158(5) . ?
K1 N4 2.839(4) . ?
K1 N3 2.863(5) . ?
K1 C2 3.052(4) . ?
K1 C1 3.081(5) . ?
K1 N2 3.093(4) . ?
K1 N1 3.150(4) . ?
Si1 C27 1.833(5) . ?
Si1 C30 1.871(7) . ?
Si1 C29 1.879(6) . ?
Si1 C31 1.902(7) . ?
Si2 C27 1.843(5) . ?
Si2 C32 1.875(6) . ?
Si2 C33 1.880(6) . ?
Si2 C34 1.897(7) . ?
Si3 C28 1.854(5) . ?
Si3 C37 1.868(6) . ?
Si3 C35 1.887(7) . ?
Si3 C36 1.891(6) . ?
Si4 C28 1.846(5) . ?
Si4 C39 1.864(6) . ?
Si4 C38 1.885(6) . ?
Si4 C40 1.888(6) . ?
N1 C1 1.407(5) . ?
N1 C3 1.430(5) . ?
N2 C2 1.404(5) . ?
N2 C15 1.429(5) . ?
N3 C42 1.412(10) . ?
N3 C43 1.477(7) . ?
N3 C41 1.480(9) . ?
N4 C46 1.440(7) . ?
N4 C44 1.458(7) . ?
N4 C45 1.477(8) . ?
C1 C2 1.348(6) . ?
C3 C8 1.403(7) . ?
C3 C4 1.424(7) . ?
C4 C5 1.386(7) . ?
C4 C9 1.522(7) . ?
C5 C6 1.361(8) . ?
C6 C7 1.380(9) . ?
C7 C8 1.389(7) . ?
C8 C12 1.513(8) . ?
C9 C11 1.517(8) . ?
C9 C10 1.529(8) . ?
C12 C13A 1.357(13) . ?
C12 C14 1.406(10) . ?
C12 C13 1.582(9) . ?
C12 C14A 1.599(16) . ?
C15 C20 1.400(6) . ?
C15 C16 1.425(6) . ?
C16 C17 1.396(6) . ?
C16 C21 1.507(6) . ?
C17 C18 1.367(7) . ?
C18 C19 1.384(7) . ?
C19 C20 1.393(6) . ?
C20 C24 1.525(6) . ?
C21 C22 1.521(6) . ?
C21 C23 1.545(6) . ?
C24 C25 1.527(7) . ?
C24 C26 1.531(7) . ?
C43 C44 1.454(9) . ?
