#------------------------------------------------------------------------------
#$Date: 2016-03-22 13:01:05 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178969 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/98/4119889.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_4119889
loop_
_publ_author_name
'Miguel Clemente-León'
'Eugenio Coronado'
'Maurici López-Jordà'
'João C. Waerenborgh'
'Cédric Desplanches'
'Hongfeng Wang'
'Jean-François Létard'
'Andreas Hauser'
'Antoine Tissot'
_publ_section_title
;
 Stimuli Responsive Hybrid Magnets: Tuning the Photoinduced Spin-Crossover
 in Fe(III) Complexes Inserted into Layered Magnets
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8655
_journal_page_last               8667
_journal_paper_doi               10.1021/ja402674x
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C20 H24 Ga N4 O2, C6 Cr Mn O12, C H2 Cl2'
_chemical_formula_sum            'C27 H26 Cl2 Cr Ga Mn N4 O14'
_chemical_formula_weight         878.08
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2013-03-12
_audit_creation_method
;
  Olex2 1.2
  (compiled Dec  5 2012 16:17:34, GUI svn.r4385)
;
_cell_angle_alpha                90
_cell_angle_beta                 112.297(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0528(9)
_cell_length_b                   32.1554(15)
_cell_length_c                   9.4707(6)
_cell_measurement_reflns_used    4420
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      75.2920
_cell_measurement_theta_min      2.7461
_cell_volume                     3396.0(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean 10.4679
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_details
;
  1 omega -129.00    1.00   1.0000    8.1851
omega____ theta____ kappa____ phi______ frames
    -      -37.9191  -77.0000  -60.0000 130

  2 omega  -13.00   14.00   1.0000    8.1851
omega____ theta____ kappa____ phi______ frames
    -       37.9191  -57.0000  120.0000 27

  3 omega  -19.00   15.00   1.0000    8.1851
omega____ theta____ kappa____ phi______ frames
    -      -70.5000   30.0000   90.0000 34

  4 omega   25.00   88.00   1.0000    8.1851
omega____ theta____ kappa____ phi______ frames
    -      110.7256  -30.0000   30.0000 63

  5 omega   62.00   97.00   1.0000    8.1851
omega____ theta____ kappa____ phi______ frames
    -      110.7256  -45.0000 -150.0000 35

  6 omega   38.00   75.00   1.0000    8.1851
omega____ theta____ kappa____ phi______ frames
    -      110.7256  -30.0000  -30.0000 37

  7 omega  100.00  127.00   1.0000    8.1851
omega____ theta____ kappa____ phi______ frames
    -      110.7256  111.0000   30.0000 27

  8 omega  133.00  176.00   1.0000    8.1851
omega____ theta____ kappa____ phi______ frames
    -      110.7256  105.0000  -88.0000 43

  9 omega  148.00  178.00   1.0000    8.1851
omega____ theta____ kappa____ phi______ frames
    -      110.7256  111.0000   30.0000 30

 10 omega   31.00   61.00   1.0000    8.1851
omega____ theta____ kappa____ phi______ frames
    -      110.7256  -45.0000 -150.0000 30

 11 omega   26.00   79.00   1.0000    8.1851
omega____ theta____ kappa____ phi______ frames
    -      110.7256  -30.0000  -90.0000 53

 12 omega  -94.00   -6.00   1.0000    8.1900
omega____ theta____ kappa____ phi______ frames
    -      -37.8422  125.0000 -180.0000 88

 13 omega -116.00   -2.00   1.0000    8.1900
omega____ theta____ kappa____ phi______ frames
    -      -37.8422  -57.0000    0.0000 114

 14 omega   40.00   91.00   1.0000    8.1900
omega____ theta____ kappa____ phi______ frames
    -       37.8422 -125.0000 -180.0000 51

 15 omega  -30.00    8.00   1.0000   13.9247
omega____ theta____ kappa____ phi______ frames
    -      -70.5000   30.0000 -180.0000 38

 16 omega  -48.00   15.00   1.0000   13.9247
omega____ theta____ kappa____ phi______ frames
    -      -70.5000   30.0000 -120.0000 63

 17 omega  -29.00   -3.00   1.0000   13.9247
omega____ theta____ kappa____ phi______ frames
    -      -70.5000   30.0000  120.0000 26

 18 omega   90.00  116.00   1.0000   13.9247
omega____ theta____ kappa____ phi______ frames
    -      110.7256 -111.0000  -30.0000 26

 19 omega   61.00   87.00   1.0000   13.9247
omega____ theta____ kappa____ phi______ frames
    -      110.7256 -111.0000  -30.0000 26

 20 omega  118.00  177.00   1.0000   13.9247
omega____ theta____ kappa____ phi______ frames
    -      110.7256  111.0000  -30.0000 59

 21 omega   81.00  130.00   1.0000   13.9247
omega____ theta____ kappa____ phi______ frames
    -      110.7256  -77.0000 -120.0000 49

 22 omega   48.00  108.00   1.0000   13.9247
omega____ theta____ kappa____ phi______ frames
    -      110.7256  -94.0000  120.0000 60

 23 omega   30.00   56.00   1.0000   13.9247
omega____ theta____ kappa____ phi______ frames
    -      110.7256  -30.0000 -180.0000 26

 24 omega   60.00   89.00   1.0000   13.9247
omega____ theta____ kappa____ phi______ frames
    -      110.7256  -30.0000 -180.0000 29

 25 omega   75.00  177.00   1.0000   13.9247
omega____ theta____ kappa____ phi______ frames
    -      110.7256   15.0000   30.0000 102

 26 omega   25.00   87.00   1.0000   13.9247
omega____ theta____ kappa____ phi______ frames
    -      110.7256  -30.0000   90.0000 62

 27 omega   58.00   93.00   1.0000   13.9247
omega____ theta____ kappa____ phi______ frames
    -      110.7256  -45.0000   -2.0000 35

 28 omega   23.00   61.00   1.0000   13.9247
omega____ theta____ kappa____ phi______ frames
    -      110.7256   15.0000   30.0000 38

 29 omega   86.00  114.00   1.0000   13.9247
omega____ theta____ kappa____ phi______ frames
    -      110.7256 -111.0000 -150.0000 28

 30 omega   49.00   75.00   1.0000   13.9247
omega____ theta____ kappa____ phi______ frames
    -      110.7256  -77.0000 -120.0000 26

 31 omega   34.00   60.00   1.0000   13.9247
omega____ theta____ kappa____ phi______ frames
    -      110.7256  -45.0000   30.0000 26

 32 omega   24.00  109.00   1.0000   13.9247
omega____ theta____ kappa____ phi______ frames
    -      110.7256  -94.0000   30.0000 85
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0991104000
_diffrn_orient_matrix_UB_12      0.0087869000
_diffrn_orient_matrix_UB_13      0.1573025000
_diffrn_orient_matrix_UB_21      0.0899810000
_diffrn_orient_matrix_UB_22      -0.0246845000
_diffrn_orient_matrix_UB_23      -0.0467852000
_diffrn_orient_matrix_UB_31      0.0338783000
_diffrn_orient_matrix_UB_32      0.0401076000
_diffrn_orient_matrix_UB_33      -0.0634282000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            24305
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        72.500
_diffrn_reflns_theta_max         75.516
_diffrn_reflns_theta_min         2.749
_diffrn_source                   'SuperNova (Cu) x-ray Source'
_exptl_absorpt_coefficient_mu    8.594
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'brownish violet'
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         6650
_refine_ls_number_restraints     123
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1088
_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
;
 w=1/[σ²(Fo²)+(0.0919P)²+7.2885P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1855
_refine_ls_wR_factor_ref         0.2248
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4235
_reflns_number_total             6650
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja402674x_si_008.cif
_cod_data_source_block           ga
_cod_database_code               4119889
#BEGIN Tags that were not found in dictionaries:
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. others
 Fixed Sof: Mn2(0.5) Cr2(0.5) Cr1(0.5) Mn1(0.5)
 Fixed Uiso: H30A(0.1) H30(0.1) H35A(0.103) H35(0.103) H26(0.087) H24(0.093)
 H21(0.089) H22(0.108) H39(0.093) H23(0.112) H41(0.116) H42(0.134) H43(0.139)
 H44(0.124) H37A(0.123) H37B(0.123) H36A(0.152) H36B(0.152) H47A(0.182)
 H47B(0.182) H47C(0.182) H47D(0.182) H31A(0.153) H31B(0.153) H32A(0.158)
 H32B(0.158) H31C(0.172) H31D(0.172) H32C(0.168) H32D(0.168) H28A(0.092)
 H28B(0.092) H29A(0.114) H29B(0.114) H29C(0.114) H29D(0.114) H28C(0.1) H28D(0.1)
 Fixed X: H30A(0.7307) H30(0.7556) H35A(0.5944) H35(0.574) H26(0.8267)
 H24(0.7421) H21(0.3568) H22(0.3886) H39(0.3392) H23(0.5839) H41(0.3133)
 H42(0.3731) H43(0.5645) H44(0.6884) H37A(0.3113) H37B(0.414) H36A(0.4176)
 H36B(0.3953) H47A(1.3503) H47B(1.2477) H47C(1.256) H47D(1.2165) H31A(0.817)
 H31B(0.7826) H32A(0.5815) H32B(0.6341) H31C(0.7635) H31D(0.6317) H32C(0.6473)
 H32D(0.7379) H28A(0.888) H28B(0.9354) H29A(0.8428) H29B(0.9261) H29C(0.9298)
 H29D(0.8685) H28C(0.9353) H28D(0.8686)
 Fixed Y: H30A(0.0769) H30(0.076) H35A(0.1939) H35(0.1929) H26(0.1906)
 H24(0.2278) H21(0.1971) H22(0.2388) H39(0.0577) H23(0.2531) H41(0.0082) H42(-
 0.0283) H43(-0.018) H44(0.032) H37A(0.1166) H37B(0.1021) H36A(0.1703)
 H36B(0.1772) H47A(0.1126) H47B(0.1109) H47C(0.1144) H47D(0.087) H31A(0.1495)
 H31B(0.1074) H32A(0.1203) H32B(0.1629) H31C(0.1131) H31D(0.1028) H32C(0.1748)
 H32D(0.1825) H28A(0.1725) H28B(0.1536) H29A(0.0884) H29B(0.0993) H29C(0.1085)
 H29D(0.1523) H28C(0.1512) H28D(0.1089)
 Fixed Z: H30A(0.7801) H30(0.7674) H35A(0.7269) H35(0.6886) H26(0.4427)
 H24(0.2176) H21(0.1742) H22(-0.0034) H39(0.4784) H23(0.0158) H41(0.289)
 H42(0.1245) H43(0.1308) H44(0.2849) H37A(0.5943) H37B(0.7467) H36A(0.7692)
 H36B(0.5966) H47A(0.0226) H47B(0.0865) H47C(0.0913) H47D(-0.055) H31A(0.9391)
 H31B(0.9987) H32A(0.8829) H32B(0.9574) H31C(0.9897) H31D(0.8792) H32C(0.9586)
 H32D(0.8759) H28A(0.7542) H28B(0.6328) H29A(0.6401) H29B(0.8088) H29C(0.8724)
 H29D(0.8687) H28C(0.658) H28D(0.6006)
;
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.60871(8) 0.12785(3) 0.56274(11) 0.0690(3) Uani 1 1 d . . . . .
Mn2 Mn 1.07235(10) 0.20859(3) 0.28230(11) 0.0543(3) Uani 0.5 1 d . . P . .
Cr2 Cr 1.01223(11) 0.04092(3) 0.25751(12) 0.0577(3) Uani 0.5 1 d . . P . .
O15 O 0.9748(4) 0.25425(14) 0.3406(5) 0.0619(11) Uani 1 1 d . . . . .
O8 O 1.1306(4) 0.08590(15) 0.2389(5) 0.0644(12) Uani 1 1 d . . . . .
O1 O 0.9581(5) 0.16380(15) 0.3099(6) 0.0680(13) Uani 1 1 d . . . . .
O16 O 1.1752(4) 0.25046(15) 0.2193(5) 0.0628(12) Uani 1 1 d . . . . .
O6 O 0.8989(4) 0.00192(15) 0.3116(5) 0.0669(12) Uani 1 1 d . . . . .
O4 O 1.1119(5) 0.03189(15) 0.4868(5) 0.0685(13) Uani 1 1 d . . . . .
O3 O 0.9320(5) 0.09463(15) 0.2959(6) 0.0665(12) Uani 1 1 d . . . . .
O17 O 0.9708(4) 0.21283(14) 0.0474(5) 0.0626(12) Uani 1 1 d . . . . .
O9 O 0.9123(5) 0.04030(15) 0.0230(6) 0.0725(14) Uani 1 1 d . . . . .
O12 O 1.1577(5) 0.15479(16) 0.2556(6) 0.0677(13) Uani 1 1 d . . . . .
O7 O 1.0954(5) -0.00776(15) 0.1902(6) 0.0706(13) Uani 1 1 d . . . . .
O13 O 1.1736(5) 0.21442(15) 0.5142(6) 0.0693(13) Uani 1 1 d . . . . .
O19 O 0.5067(5) 0.1623(2) 0.4036(6) 0.0895(18) Uani 1 1 d . . . . .
O46 O 0.6449(5) 0.0823(2) 0.4608(8) 0.109(2) Uani 1 1 d . . . . .
N30 N 0.7472(6) 0.1063(2) 0.7693(8) 0.084(2) Uani 1 1 d D . . . .
H30A H 0.7307 0.0769 0.7801 0.100 Uiso 0.51(3) 1 calc R U P A 2
H30 H 0.7556 0.0760 0.7674 0.100 Uiso 0.49(3) 1 calc R U P A 1
C14 C 1.1340(6) 0.2399(2) 0.5815(7) 0.0560(15) Uani 1 1 d . . . . .
C18 C 1.0150(6) 0.23740(19) -0.0193(7) 0.0525(14) Uani 1 1 d . . . . .
N27 N 0.7533(5) 0.1585(2) 0.5516(8) 0.0797(18) Uani 1 1 d D . . . .
N35 N 0.5697(7) 0.1648(2) 0.7260(8) 0.086(2) Uani 1 1 d D . . . .
H35A H 0.5944 0.1939 0.7269 0.103 Uiso 0.51(3) 1 calc R U P A 2
H35 H 0.5740 0.1929 0.6886 0.103 Uiso 0.49(3) 1 calc R U P A 1
C20 C 0.5303(7) 0.1857(2) 0.3049(8) 0.0666(18) Uani 1 1 d . . . . .
C5 C 1.0621(6) 0.0090(2) 0.5505(7) 0.0565(15) Uani 1 1 d . . . . .
C11 C 1.1018(6) 0.1217(2) 0.2591(7) 0.0558(15) Uani 1 1 d . . . . .
N38 N 0.4611(6) 0.0981(2) 0.5634(8) 0.0764(17) Uani 1 1 d . . . . .
C2 C 0.9866(6) 0.1272(2) 0.2911(7) 0.0547(15) Uani 1 1 d . . . . .
C25 C 0.6483(7) 0.1962(2) 0.3199(8) 0.0648(18) Uani 1 1 d . . . . .
C10 C 0.9461(6) 0.0142(2) -0.0491(8) 0.0595(16) Uani 1 1 d . . . . .
C26 C 0.7529(7) 0.1821(3) 0.4422(9) 0.072(2) Uani 1 1 d . . . . .
H26 H 0.8267 0.1906 0.4427 0.087 Uiso 1 1 calc R U . . .
C24 C 0.6646(8) 0.2214(2) 0.2089(10) 0.078(2) Uani 1 1 d . . . . .
H24 H 0.7421 0.2278 0.2176 0.093 Uiso 1 1 calc R U . . .
C21 C 0.4349(7) 0.2028(3) 0.1834(9) 0.074(2) Uani 1 1 d . . . . .
H21 H 0.3568 0.1971 0.1742 0.089 Uiso 1 1 calc R U . . .
C40 C 0.4583(8) 0.0453(3) 0.3813(9) 0.078(2) Uani 1 1 d . . . . .
C45 C 0.5724(7) 0.0531(3) 0.3786(10) 0.082(2) Uani 1 1 d . . . . .
C22 C 0.4537(10) 0.2278(3) 0.0769(10) 0.090(3) Uani 1 1 d . . . . .
H22 H 0.3886 0.2388 -0.0034 0.108 Uiso 1 1 calc R U . . .
C39 C 0.4120(7) 0.0669(3) 0.4774(9) 0.078(2) Uani 1 1 d . . . . .
H39 H 0.3392 0.0577 0.4784 0.093 Uiso 1 1 calc R U . . .
C23 C 0.5707(10) 0.2368(3) 0.0891(12) 0.094(3) Uani 1 1 d . . . . .
H23 H 0.5839 0.2531 0.0158 0.112 Uiso 1 1 calc R U . . .
C41 C 0.3880(10) 0.0138(3) 0.2860(11) 0.097(3) Uani 1 1 d . . . . .
H41 H 0.3133 0.0082 0.2890 0.116 Uiso 1 1 calc R U . . .
C42 C 0.4237(12) -0.0088(3) 0.1901(12) 0.112(4) Uani 1 1 d . . . . .
H42 H 0.3731 -0.0283 0.1245 0.134 Uiso 1 1 calc R U . . .
C43 C 0.5372(13) -0.0019(3) 0.1927(11) 0.116(4) Uani 1 1 d . . . . .
H43 H 0.5645 -0.0180 0.1308 0.139 Uiso 1 1 calc R U . . .
C44 C 0.6119(9) 0.0282(3) 0.2850(11) 0.103(3) Uani 1 1 d . . . . .
H44 H 0.6884 0.0320 0.2849 0.124 Uiso 1 1 calc R U . . .
C37 C 0.3971(9) 0.1173(3) 0.6523(13) 0.103(3) Uani 1 1 d . . . . .
H37A H 0.3113 0.1166 0.5943 0.123 Uiso 1 1 calc R U . . .
H37B H 0.4140 0.1021 0.7467 0.123 Uiso 1 1 calc R U . . .
C36 C 0.4377(11) 0.1602(4) 0.6853(16) 0.126(4) Uani 1 1 d . . . . .
H36A H 0.4176 0.1703 0.7692 0.152 Uiso 1 1 calc R U . . .
H36B H 0.3953 0.1772 0.5966 0.152 Uiso 1 1 calc R U . . .
C47 C 1.2641(15) 0.1110(4) -0.0061(17) 0.152(6) Uani 1 1 d . . . . .
H47A H 1.3503 0.1126 0.0226 0.182 Uiso 0.664(7) 1 calc R U P B 8
H47B H 1.2477 0.1109 0.0865 0.182 Uiso 0.664(7) 1 calc R U P B 8
H47C H 1.2560 0.1144 0.0913 0.182 Uiso 0.336(7) 1 calc R U P B 9
H47D H 1.2165 0.0870 -0.0550 0.182 Uiso 0.336(7) 1 calc R U P B 9
Cr1 Cr 1.07235(10) 0.20859(3) 0.28230(11) 0.0543(3) Uani 0.5 1 d . . P . .
Mn1 Mn 1.01223(11) 0.04092(3) 0.25751(12) 0.0577(3) Uani 0.5 1 d . . P . .
Cl48 Cl 1.2138(5) 0.06890(14) -0.1011(6) 0.132(2) Uani 0.664(7) 1 d . . P B 8
Cl49 Cl 1.4122(10) 0.0982(3) 0.0334(9) 0.125(4) Uani 0.336(7) 1 d . . P B 9
Cl50 Cl 1.1948(3) 0.15495(14) -0.1187(5) 0.1616(15) Uani 1 1 d . . . . .
C31B C 0.759(3) 0.1270(10) 0.9146(19) 0.128(10) Uani 0.51(3) 1 d D U P A 2
H31A H 0.8170 0.1495 0.9391 0.153 Uiso 0.51(3) 1 calc R U P A 2
H31B H 0.7826 0.1074 0.9987 0.153 Uiso 0.51(3) 1 calc R U P A 2
C32B C 0.631(2) 0.1435(11) 0.878(2) 0.132(10) Uani 0.51(3) 1 d D U P A 2
H32A H 0.5815 0.1203 0.8829 0.158 Uiso 0.51(3) 1 calc R U P A 2
H32B H 0.6341 0.1629 0.9574 0.158 Uiso 0.51(3) 1 calc R U P A 2
C31A C 0.703(3) 0.1189(8) 0.890(3) 0.143(11) Uani 0.49(3) 1 d D U P A 1
H31C H 0.7635 0.1131 0.9897 0.172 Uiso 0.49(3) 1 calc R U P A 1
H31D H 0.6317 0.1028 0.8792 0.172 Uiso 0.49(3) 1 calc R U P A 1
C32A C 0.672(3) 0.1655(8) 0.877(3) 0.140(12) Uani 0.49(3) 1 d D U P A 1
H32C H 0.6473 0.1748 0.9586 0.168 Uiso 0.49(3) 1 calc R U P A 1
H32D H 0.7379 0.1825 0.8759 0.168 Uiso 0.49(3) 1 calc R U P A 1
C28B C 0.8720(10) 0.1525(5) 0.6722(16) 0.077(4) Uiso 0.60(2) 1 d D U P A 2
H28A H 0.8880 0.1725 0.7542 0.092 Uiso 0.60(2) 1 calc R U P A 2
H28B H 0.9354 0.1536 0.6328 0.092 Uiso 0.60(2) 1 calc R U P A 2
C29B C 0.8547(12) 0.1077(5) 0.723(2) 0.095(6) Uani 0.60(2) 1 d D U P A 2
H29A H 0.8428 0.0884 0.6401 0.114 Uiso 0.60(2) 1 calc R U P A 2
H29B H 0.9261 0.0993 0.8088 0.114 Uiso 0.60(2) 1 calc R U P A 2
C29A C 0.8647(15) 0.1267(8) 0.813(3) 0.095(8) Uani 0.40(2) 1 d D U P A 1
H29C H 0.9298 0.1085 0.8724 0.114 Uiso 0.40(2) 1 calc R U P A 1
H29D H 0.8685 0.1523 0.8687 0.114 Uiso 0.40(2) 1 calc R U P A 1
C28A C 0.8649(17) 0.1351(9) 0.649(2) 0.083(7) Uiso 0.40(2) 1 d D U P A 1
H28C H 0.9353 0.1512 0.6580 0.100 Uiso 0.40(2) 1 calc R U P A 1
H28D H 0.8686 0.1089 0.6006 0.100 Uiso 0.40(2) 1 calc R U P A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O19 Ga1 N30 163.1(3) . .
O19 Ga1 N27 89.2(2) . .
O19 Ga1 N35 89.8(3) . .
O19 Ga1 N38 88.4(3) . .
O46 Ga1 O19 104.6(3) . .
O46 Ga1 N30 88.0(3) . .
O46 Ga1 N27 89.0(3) . .
O46 Ga1 N35 162.6(3) . .
O46 Ga1 N38 90.5(3) . .
N27 Ga1 N30 79.6(3) . .
N27 Ga1 N35 101.3(3) . .
N35 Ga1 N30 80.2(3) . .
N38 Ga1 N30 103.0(3) . .
N38 Ga1 N27 177.3(3) . .
N38 Ga1 N35 80.0(3) . .
O15 Mn2 O17 94.26(18) . .
O1 Mn2 O15 89.27(19) . .
O1 Mn2 O17 91.74(19) . .
O1 Mn2 O12 79.65(19) . .
O16 Mn2 O15 94.49(19) . .
O16 Mn2 O1 171.02(19) . .
O16 Mn2 O17 79.87(18) . .
O16 Mn2 O12 97.39(19) . .
O16 Mn2 O13 94.03(19) . .
O12 Mn2 O15 167.24(19) . .
O12 Mn2 O17 92.40(19) . .
O13 Mn2 O15 79.66(18) . .
O13 Mn2 O1 94.7(2) . .
O13 Mn2 O17 171.10(19) . .
O13 Mn2 O12 94.83(19) . .
O8 Cr2 O9 93.1(2) . .
O6 Cr2 O8 169.75(19) . .
O6 Cr2 O4 80.14(19) . .
O6 Cr2 O3 93.79(19) . .
O6 Cr2 O9 95.1(2) . .
O6 Cr2 O7 93.4(2) . .
O4 Cr2 O8 92.46(19) . .
O4 Cr2 O3 93.2(2) . .
O4 Cr2 O9 171.3(2) . .
O4 Cr2 O7 93.5(2) . .
O3 Cr2 O8 79.46(18) . .
O3 Cr2 O9 94.3(2) . .
O3 Cr2 O7 170.89(19) . .
O7 Cr2 O8 94.09(19) . .
O7 Cr2 O9 79.49(19) . .
C18 O15 Mn2 113.6(4) 4_566 .
C11 O8 Cr2 113.0(4) . .
C2 O1 Mn2 113.7(4) . .
C14 O16 Mn2 114.9(4) 4_565 .
C5 O6 Cr2 114.0(4) 3_756 .
C5 O4 Cr2 113.5(4) . .
C2 O3 Cr2 113.8(4) . .
C18 O17 Mn2 112.8(4) . .
C10 O9 Cr2 114.4(4) . .
C11 O12 Mn2 113.8(4) . .
C10 O7 Cr2 114.0(4) 3_755 .
C14 O13 Mn2 114.6(4) . .
C20 O19 Ga1 130.5(5) . .
C45 O46 Ga1 128.6(5) . .
C31B N30 Ga1 117.9(9) . .
C31B N30 C29B 117.4(16) . .
C31A N30 Ga1 103.2(12) . .
C29B N30 Ga1 100.5(7) . .
C29A N30 Ga1 116.4(9) . .
C29A N30 C31A 104.6(17) . .
O16 C14 C18 115.4(6) 4_566 4_566
O13 C14 O16 128.7(6) . 4_566
O13 C14 C18 115.9(6) . 4_566
O15 C18 C14 116.1(6) 4_565 4_565
O17 C18 O15 126.9(6) . 4_565
O17 C18 C14 116.9(6) . 4_565
C26 N27 Ga1 125.9(5) . .
C26 N27 C28B 114.4(8) . .
C26 N27 C28A 121.2(11) . .
C28B N27 Ga1 119.7(7) . .
C28A N27 Ga1 107.9(11) . .
C36 N35 Ga1 105.2(6) . .
C36 N35 C32B 106.9(13) . .
C32B N35 Ga1 105.8(14) . .
C32A N35 Ga1 112.0(14) . .
C32A N35 C36 131(2) . .
O19 C20 C25 123.1(7) . .
O19 C20 C21 118.7(7) . .
C21 C20 C25 118.1(7) . .
O6 C5 C5 115.4(7) 3_756 3_756
O4 C5 O6 127.6(6) . 3_756
O4 C5 C5 117.0(7) . 3_756
O8 C11 O12 126.4(6) . .
O8 C11 C2 117.6(6) . .
O12 C11 C2 116.0(6) . .
C39 N38 Ga1 124.1(6) . .
C39 N38 C37 118.2(8) . .
C37 N38 Ga1 117.0(6) . .
O1 C2 C11 116.7(6) . .
O3 C2 O1 127.2(6) . .
O3 C2 C11 116.1(6) . .
C20 C25 C26 123.5(7) . .
C24 C25 C20 119.0(7) . .
C24 C25 C26 117.6(7) . .
O9 C10 O7 128.0(6) . 3_755
O9 C10 C10 115.9(8) . 3_755
O7 C10 C10 116.1(8) 3_755 3_755
N27 C26 C25 125.2(7) . .
C23 C24 C25 122.0(8) . .
C22 C21 C20 121.5(8) . .
C45 C40 C39 123.3(8) . .
C41 C40 C45 118.1(9) . .
C41 C40 C39 118.5(9) . .
O46 C45 C40 123.4(8) . .
O46 C45 C44 118.1(8) . .
C44 C45 C40 118.5(8) . .
C21 C22 C23 120.1(8) . .
N38 C39 C40 126.2(8) . .
C24 C23 C22 119.2(8) . .
C42 C41 C40 123.4(11) . .
C41 C42 C43 117.9(10) . .
C42 C43 C44 121.9(11) . .
C43 C44 C45 120.2(11) . .
C36 C37 N38 108.3(8) . .
C37 C36 N35 112.8(9) . .
Cl48 C47 Cl50 110.0(10) . .
Cl49 C47 Cl50 122.1(8) . .
N30 C31B C32B 101.9(19) . .
N35 C32B C31B 117(2) . .
N30 C31A C32A 111(2) . .
N35 C32A C31A 98.3(17) . .
N27 C28B C29B 99.2(10) . .
N30 C29B C28B 110.3(11) . .
N30 C29A C28A 99.3(16) . .
N27 C28A C29A 110.7(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ga1 O19 1.898(5) .
Ga1 O46 1.895(6) .
Ga1 N30 2.148(7) .
Ga1 N27 2.041(7) .
Ga1 N35 2.139(7) .
Ga1 N38 2.022(7) .
Mn2 O15 2.083(5) .
Mn2 O1 2.077(5) .
Mn2 O16 2.065(5) .
Mn2 O17 2.097(5) .
Mn2 O12 2.077(5) .
Mn2 O13 2.077(5) .
Cr2 O8 2.085(5) .
Cr2 O6 2.057(5) .
Cr2 O4 2.065(5) .
Cr2 O3 2.078(5) .
Cr2 O9 2.087(5) .
Cr2 O7 2.085(5) .
O15 C18 1.257(7) 4_566
O8 C11 1.238(8) .
O1 C2 1.258(8) .
O16 C14 1.247(8) 4_565
O6 C5 1.259(8) 3_756
O4 C5 1.241(8) .
O3 C2 1.246(8) .
O17 C18 1.250(7) .
O9 C10 1.244(8) .
O12 C11 1.266(8) .
O7 C10 1.253(8) 3_755
O13 C14 1.240(8) .
O19 C20 1.312(9) .
O46 C45 1.316(10) .
N30 C31B 1.486(15) .
N30 C31A 1.492(17) .
N30 C29B 1.516(11) .
N30 C29A 1.471(12) .
C14 O16 1.247(8) 4_566
C14 C18 1.569(9) 4_566
C18 O15 1.257(7) 4_565
C18 C14 1.569(9) 4_565
N27 C26 1.281(10) .
N27 C28B 1.466(10) .
N27 C28A 1.512(12) .
N35 C36 1.496(13) .
N35 C32B 1.508(15) .
N35 C32A 1.495(15) .
C20 C25 1.415(10) .
C20 C21 1.394(10) .
C5 O6 1.259(8) 3_756
C5 C5 1.551(13) 3_756
C11 C2 1.539(9) .
N38 C39 1.285(10) .
N38 C37 1.476(11) .
C25 C26 1.424(11) .
C25 C24 1.400(11) .
C10 O7 1.253(8) 3_755
C10 C10 1.572(13) 3_755
C24 C23 1.355(12) .
C21 C22 1.374(12) .
C40 C45 1.408(12) .
C40 C39 1.417(12) .
C40 C41 1.406(11) .
C45 C44 1.404(12) .
C22 C23 1.401(13) .
C41 C42 1.355(15) .
C42 C43 1.376(16) .
C43 C44 1.385(14) .
C37 C36 1.456(14) .
C47 Cl48 1.612(15) .
C47 Cl49 1.729(17) .
C47 Cl50 1.776(14) .
C31B C32B 1.540(15) .
C31A C32A 1.538(15) .
C28B C29B 1.557(17) .
C29A C28A 1.58(2) .
