#------------------------------------------------------------------------------
#$Date: 2018-12-05 01:29:39 +0200 (Wed, 05 Dec 2018) $
#$Revision: 212360 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/03/1550323.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_1550323
loop_
_publ_author_name
'Ziegler, Christoph G. P.'
'Maier, Thomas M.'
'Pelties, Stefan'
'Taube, Clemens'
'Hennersdorf, Felix'
'Ehlers, A.W.'
'Weigand, Jan J.'
'Wolf, Robert'
_publ_section_title
;
 Construction of Alkyl-Substituted Pentaphosphido Ligands in the
 Coordination Sphere of Cobalt
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC04745F
_journal_year                    2019
_chemical_formula_moiety         'C65 H83 Co Ga N4 P5, C3 H7'
_chemical_formula_sum            'C68 H90 Co Ga N4 P5'
_chemical_formula_weight         1246.93
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-09-06
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-08-13 deposited with the CCDC.
2018-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                99.628(4)
_cell_angle_beta                 94.661(4)
_cell_angle_gamma                102.632(5)
_cell_formula_units_Z            2
_cell_length_a                   12.0909(7)
_cell_length_b                   12.7157(7)
_cell_length_c                   21.8419(9)
_cell_measurement_reflns_used    6010
_cell_measurement_temperature    295.99(10)
_cell_measurement_theta_max      73.7970
_cell_measurement_theta_min      10.4150
_cell_volume                     3206.3(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  25.00   0.50   10.00    --  -44.94  57.00-180.00  182
  2  ω     15.00 116.00   0.50   10.00    --   44.94  77.00  30.00  202
  3  ω    -20.00  75.00   0.50   10.00    --   44.94 -99.00 -60.00  190
  4  ω     61.00 129.00   0.50   40.00    --  104.50 -45.00-180.00  136
  5  ω     34.00 135.00   0.50   40.00    --  104.50 -15.00   0.00  202
  6  ω     29.00 109.00   0.50   40.00    --  104.50 -94.00-120.00  160
  7  ω     38.00 114.00   0.50   40.00    --  104.50 -45.00  90.00  152
  8  ω     40.00 131.00   0.50   40.00    --  104.50 -61.00 -60.00  182
  9  ω     45.00 121.00   0.50   40.00    --  104.50-125.00 150.00  152
 10  ω     66.00 168.00   0.50   40.00    --  104.50  15.00  30.00  204
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV1000, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0083330000
_diffrn_orient_matrix_UB_12      0.0225066000
_diffrn_orient_matrix_UB_13      0.0719554000
_diffrn_orient_matrix_UB_21      0.1283238000
_diffrn_orient_matrix_UB_22      0.0022247000
_diffrn_orient_matrix_UB_23      0.0041955000
_diffrn_orient_matrix_UB_31      0.0278082000
_diffrn_orient_matrix_UB_32      0.1244310000
_diffrn_orient_matrix_UB_33      0.0008471000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_unetI/netI     0.0779
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19055
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.793
_diffrn_reflns_theta_min         3.629
_diffrn_source                   'gradient vaccum rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.045
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.15886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.42b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_description       plate
_exptl_crystal_F_000             1318
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: n-hexane'
_exptl_crystal_size_max          0.333
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.155
_refine_diff_density_max         1.535
_refine_diff_density_min         -1.292
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         12115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0803
_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)+(0.1651P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2163
_refine_ls_wR_factor_ref         0.2323
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10162
_reflns_number_total             12115
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc04745f2.cif
_cod_data_source_block
4_[MesBIAN)Co(P5)(iPr)2Ga(Dippnacnac)]_multicrystal3
_cod_database_code               1550323
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C69 O1 H87 N2 P5 Co1 Ga1'
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C013(H013), C01C(H01I), C01I(H01U), C01R(H3AA), C01Y(H0BA), C021(H021)
2.b Secondary CH2 refined with riding coordinates:
 C025(H02M,H02N), C026(H02O,H02P)
2.c Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00M(H00M), C00R(H00R), C00T(H00T), C00V(H00V), C00X(H00X),
 C010(H010), C012(H012), C015(H015), C016(H016), C01A(H01G), C01B(H01H),
 C01D(H01J), C01H(H01T), C01N(H01), C01Q(H2AA), C01S(H4AA)
2.d Idealised Me refined as rotating group:
 C014(H01A,H01B,H01C), C017(H01D,H01E,H01F), C01E(H01K,H01L,H01M), C01F(H01N,
 H01O,H01P), C01G(H01Q,H01R,H01S), C01J(H01V,H01W,H01X), C01K(H01Y,H,HA),
 C01M(H01Z,HB,HC), C01O(H0AA,HD,HE), C01P(H1AA,HF,HG), C01T(H5AA,HH,HI),
 C01U(H6AA,HJ,HK), C01V(H7AA,HL,HM), C01W(H8AA,HN,HO), C01X(H9AA,HP,HQ),
 C01Z(H1BA,HR,HS), C020(H02A,H02B,H02C), C022(H02D,H02E,H02F), C023(H02G,H02H,
 H02I), C024(H02J,H02K,H02L), C027(H02Q,H02R,H02S)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.089
_oxdiff_exptl_absorpt_empirical_full_min 0.442
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Ga01 Ga 0.67076(4) 0.09577(4) 0.22701(2) 0.01992(16) Uani 1 1 d .
Co02 Co 0.84778(5) 0.35571(5) 0.29697(3) 0.02082(18) Uani 1 1 d .
P003 P 0.76330(9) 0.18909(8) 0.32521(5) 0.0246(2) Uani 1 1 d .
P004 P 0.74721(9) 0.27038(8) 0.19826(5) 0.0228(2) Uani 1 1 d .
P005 P 0.93296(9) 0.20891(9) 0.30233(5) 0.0293(2) Uani 1 1 d .
P006 P 0.92562(9) 0.26950(9) 0.21563(5) 0.0274(2) Uani 1 1 d .
P007 P 0.76624(10) 0.32364(9) 0.10617(5) 0.0290(2) Uani 1 1 d .
N008 N 0.7885(3) 0.4361(3) 0.36463(15) 0.0217(6) Uani 1 1 d .
N009 N 0.5033(3) 0.0404(3) 0.21599(16) 0.0226(7) Uani 1 1 d .
N00A N 0.9627(3) 0.4947(3) 0.30645(16) 0.0232(7) Uani 1 1 d .
N00B N 0.7066(3) -0.0458(3) 0.19042(16) 0.0217(6) Uani 1 1 d .
C00C C 0.8501(3) 0.6271(3) 0.43535(19) 0.0227(8) Uani 1 1 d .
C00D C 1.0645(3) 0.5231(3) 0.2769(2) 0.0244(8) Uani 1 1 d .
C00E C 0.5919(4) 0.3935(3) 0.3913(2) 0.0258(8) Uani 1 1 d .
C00F C 0.7073(3) 0.3971(3) 0.40494(19) 0.0222(7) Uani 1 1 d .
C00G C 0.9448(3) 0.5715(3) 0.35072(17) 0.0208(7) Uani 1 1 d .
C00H C 0.4294(3) 0.0944(3) 0.25312(19) 0.0242(8) Uani 1 1 d .
C00I C 0.8490(3) 0.5383(3) 0.38331(18) 0.0223(8) Uani 1 1 d .
C00J C 0.4107(4) 0.0667(3) 0.3116(2) 0.0272(8) Uani 1 1 d .
C00K C 0.6724(4) 0.3362(4) 0.5015(2) 0.0288(9) Uani 1 1 d .
H00K H 0.6991 0.3154 0.5377 0.035 Uiso 1 1 calc R
C00L C 0.7487(4) 0.3676(3) 0.4596(2) 0.0252(8) Uani 1 1 d .
C00M C 0.5111(4) -0.1255(3) 0.1459(2) 0.0248(8) Uani 1 1 d .
H00M H 0.4682 -0.1772 0.1124 0.030 Uiso 1 1 calc R
C00N C 0.6259(4) -0.1281(3) 0.1569(2) 0.0260(8) Uani 1 1 d .
C00O C 0.9460(3) 0.7128(3) 0.43111(19) 0.0241(8) Uani 1 1 d .
C00P C 0.4525(3) -0.0556(3) 0.17851(19) 0.0237(8) Uani 1 1 d .
C00Q C 0.3694(3) 0.1622(3) 0.2266(2) 0.0266(8) Uani 1 1 d .
C00R C 1.1078(4) 0.7545(3) 0.3748(2) 0.0272(8) Uani 1 1 d .
H00R H 1.1507 0.7375 0.3427 0.033 Uiso 1 1 calc R
C00S C 0.9815(4) 0.8108(3) 0.4755(2) 0.0281(9) Uani 1 1 d .
C00T C 1.1438(4) 0.8540(4) 0.4183(2) 0.0320(9) Uani 1 1 d .
H00T H 1.2110 0.9027 0.4141 0.038 Uiso 1 1 calc R
C00U C 1.0073(3) 0.6828(3) 0.38094(19) 0.0225(8) Uani 1 1 d .
C00V C 0.7889(4) 0.6420(4) 0.4851(2) 0.0275(8) Uani 1 1 d .
H00V H 0.7264 0.5876 0.4895 0.033 Uiso 1 1 calc R
C00W C 1.0616(4) 0.5730(3) 0.2248(2) 0.0287(9) Uani 1 1 d .
C00X C 0.9156(4) 0.8235(4) 0.5261(2) 0.0337(10) Uani 1 1 d .
H00X H 0.9355 0.8871 0.5567 0.040 Uiso 1 1 calc R
C00Y C 0.9087(4) -0.0418(3) 0.1762(2) 0.0290(9) Uani 1 1 d .
C00Z C 1.1661(4) 0.5042(3) 0.3031(2) 0.0290(9) Uani 1 1 d .
C010 C 0.2807(4) 0.1923(4) 0.2572(2) 0.0328(9) Uani 1 1 d .
H010 H 0.2386 0.2359 0.2401 0.039 Uiso 1 1 calc R
C011 C 0.8165(3) -0.0648(3) 0.2112(2) 0.0236(8) Uani 1 1 d .
C012 C 1.0841(4) 0.8822(3) 0.4667(2) 0.0330(9) Uani 1 1 d .
H012 H 1.1113 0.9490 0.4941 0.040 Uiso 1 1 calc R
C013 C 0.4009(4) 0.2045(4) 0.1673(2) 0.0302(9) Uani 1 1 d .
H013 H 0.4838 0.2152 0.1677 0.036 Uiso 1 1 calc R
C014 C 0.8727(4) 0.3697(4) 0.4742(2) 0.0315(9) Uani 1 1 d .
H01A H 0.8998 0.3357 0.4376 0.047 Uiso 1 1 calc GR
H01B H 0.8820 0.3303 0.5074 0.047 Uiso 1 1 calc GR
H01C H 0.9158 0.4443 0.4869 0.047 Uiso 1 1 calc GR
C015 C 0.5185(4) 0.3632(4) 0.4353(2) 0.0318(9) Uani 1 1 d .
H015 H 0.4415 0.3619 0.4273 0.038 Uiso 1 1 calc R
C016 C 0.8224(4) 0.7418(4) 0.5298(2) 0.0342(10) Uani 1 1 d .
H016 H 0.7796 0.7521 0.5629 0.041 Uiso 1 1 calc R
C017 C 0.3239(4) -0.0982(4) 0.1739(2) 0.0309(9) Uani 1 1 d .
H01D H 0.3040 -0.1165 0.2131 0.046 Uiso 1 1 calc GR
H01E H 0.2997 -0.1624 0.1415 0.046 Uiso 1 1 calc GR
H01F H 0.2868 -0.0425 0.1642 0.046 Uiso 1 1 calc GR
C018 C 0.8284(4) -0.1057(4) 0.2671(2) 0.0292(9) Uani 1 1 d .
C019 C 0.5579(4) 0.3352(4) 0.4905(2) 0.0321(9) Uani 1 1 d .
C01A C 0.3215(4) 0.1009(4) 0.3407(2) 0.0331(9) Uani 1 1 d .
H01G H 0.3074 0.0845 0.3797 0.040 Uiso 1 1 calc R
C01B C 1.2654(4) 0.5348(4) 0.2748(3) 0.0352(10) Uani 1 1 d .
H01H H 1.3334 0.5221 0.2916 0.042 Uiso 1 1 calc R
C01C C 0.6295(4) 0.3664(4) 0.0921(2) 0.0361(10) Uani 1 1 d .
H01I H 0.5661 0.3092 0.0996 0.043 Uiso 1 1 calc R
C01D C 1.0132(4) -0.0582(4) 0.1990(3) 0.0381(11) Uani 1 1 d .
H01J H 1.0751 -0.0434 0.1765 0.046 Uiso 1 1 calc R
C01E C 1.1716(4) 0.4551(4) 0.3609(2) 0.0345(10) Uani 1 1 d .
H01K H 1.1520 0.5026 0.3952 0.052 Uiso 1 1 calc GR
H01L H 1.2476 0.4466 0.3709 0.052 Uiso 1 1 calc GR
H01M H 1.1188 0.3846 0.3537 0.052 Uiso 1 1 calc GR
C01F C 0.7589(5) -0.0843(5) 0.3737(2) 0.0428(12) Uani 1 1 d .
H01N H 0.8209 -0.1090 0.3922 0.064 Uiso 1 1 calc GR
H01O H 0.6931 -0.1034 0.3950 0.064 Uiso 1 1 calc GR
H01P H 0.7806 -0.0060 0.3771 0.064 Uiso 1 1 calc GR
C01G C 0.3729(5) 0.3168(4) 0.1669(2) 0.0394(11) Uani 1 1 d .
H01Q H 0.2918 0.3086 0.1648 0.059 Uiso 1 1 calc GR
H01R H 0.3996 0.3445 0.1311 0.059 Uiso 1 1 calc GR
H01S H 0.4098 0.3671 0.2044 0.059 Uiso 1 1 calc GR
C01H C 1.1629(4) 0.6023(4) 0.1984(2) 0.0340(10) Uani 1 1 d .
H01T H 1.1619 0.6356 0.1636 0.041 Uiso 1 1 calc R
C01I C 0.4811(4) 0.0016(4) 0.3436(2) 0.0306(9) Uani 1 1 d .
H01U H 0.5543 0.0118 0.3265 0.037 Uiso 1 1 calc R
C01J C 0.6533(4) -0.2355(4) 0.1312(2) 0.0350(10) Uani 1 1 d .
H01V H 0.7347 -0.2260 0.1338 0.053 Uiso 1 1 calc GR
H01W H 0.6204 -0.2596 0.0882 0.053 Uiso 1 1 calc GR
H01X H 0.6224 -0.2895 0.1550 0.053 Uiso 1 1 calc GR
C01K C 0.3450(5) 0.1271(4) 0.1060(2) 0.0384(10) Uani 1 1 d .
H01Y H 0.3717 0.0609 0.1025 0.058 Uiso 1 1 calc GR
H H 0.3647 0.1621 0.0714 0.058 Uiso 1 1 calc GR
HA H 0.2636 0.1098 0.1057 0.058 Uiso 1 1 calc GR
C01L C 1.2650(4) 0.5829(4) 0.2228(3) 0.0390(11) Uani 1 1 d .
C01M C 0.9532(4) 0.5971(4) 0.1988(2) 0.0357(10) Uani 1 1 d .
H01Z H 0.8974 0.5295 0.1834 0.054 Uiso 1 1 calc GR
HB H 0.9681 0.6361 0.1652 0.054 Uiso 1 1 calc GR
HC H 0.9249 0.6412 0.2311 0.054 Uiso 1 1 calc GR
C01N C 0.2545(4) 0.1586(4) 0.3121(2) 0.0353(10) Uani 1 1 d .
H01 H 0.1916 0.1747 0.3301 0.042 Uiso 1 1 calc R
C01O C 0.5483(4) 0.4220(4) 0.3313(2) 0.0348(10) Uani 1 1 d .
H0AA H 0.5773 0.4989 0.3322 0.052 Uiso 1 1 calc GR
HD H 0.4664 0.4053 0.3266 0.052 Uiso 1 1 calc GR
HE H 0.5735 0.3801 0.2967 0.052 Uiso 1 1 calc GR
C01P C 0.4783(5) 0.3014(6) 0.5376(3) 0.0506(14) Uani 1 1 d .
H1AA H 0.5154 0.2669 0.5663 0.076 Uiso 1 1 calc GR
HF H 0.4099 0.2508 0.5160 0.076 Uiso 1 1 calc GR
HG H 0.4591 0.3652 0.5601 0.076 Uiso 1 1 calc GR
C01Q C 0.9352(4) -0.1194(5) 0.2873(3) 0.0413(11) Uani 1 1 d .
H2AA H 0.9453 -0.1452 0.3243 0.050 Uiso 1 1 calc R
C01R C 0.7302(4) -0.1395(4) 0.3041(2) 0.0335(10) Uani 1 1 d .
H3AA H 0.6639 -0.1168 0.2866 0.040 Uiso 1 1 calc R
C01S C 1.0271(4) -0.0956(5) 0.2539(3) 0.0441(12) Uani 1 1 d .
H4AA H 1.0980 -0.1049 0.2686 0.053 Uiso 1 1 calc R
C01T C 0.6366(5) 0.4731(4) 0.1390(3) 0.0438(12) Uani 1 1 d .
H5AA H 0.6473 0.4601 0.1809 0.066 Uiso 1 1 calc GR
HH H 0.5672 0.4969 0.1328 0.066 Uiso 1 1 calc GR
HI H 0.6999 0.5289 0.1326 0.066 Uiso 1 1 calc GR
C01U C 0.5078(5) 0.0436(5) 0.4143(2) 0.0433(12) Uani 1 1 d .
H6AA H 0.5432 0.1207 0.4224 0.065 Uiso 1 1 calc GR
HJ H 0.5588 0.0050 0.4316 0.065 Uiso 1 1 calc GR
HK H 0.4383 0.0316 0.4332 0.065 Uiso 1 1 calc GR
C01V C 0.6253(5) 0.1106(5) 0.0445(3) 0.0463(12) Uani 1 1 d .
H7AA H 0.6010 0.1041 0.0848 0.070 Uiso 1 1 calc GR
HL H 0.6274 0.0394 0.0221 0.070 Uiso 1 1 calc GR
HM H 0.5727 0.1403 0.0213 0.070 Uiso 1 1 calc GR
C01W C 1.3725(5) 0.6129(5) 0.1928(4) 0.0539(16) Uani 1 1 d .
H8AA H 1.4064 0.6899 0.2063 0.081 Uiso 1 1 calc GR
HN H 1.3543 0.5964 0.1482 0.081 Uiso 1 1 calc GR
HO H 1.4252 0.5715 0.2051 0.081 Uiso 1 1 calc GR
C01X C 1.0067(5) 0.0738(5) 0.1029(3) 0.0505(14) Uani 1 1 d .
H9AA H 1.0410 0.1287 0.1392 0.076 Uiso 1 1 calc GR
HP H 0.9903 0.1088 0.0687 0.076 Uiso 1 1 calc GR
HQ H 1.0584 0.0282 0.0918 0.076 Uiso 1 1 calc GR
C01Y C 0.7436(4) 0.1863(4) 0.0530(2) 0.0376(10) Uani 1 1 d .
H0BA H 0.7944 0.1478 0.0726 0.045 Uiso 1 1 calc R
C01Z C 0.4262(5) -0.1220(4) 0.3288(3) 0.0451(12) Uani 1 1 d .
H1BA H 0.3511 -0.1350 0.3417 0.068 Uiso 1 1 calc GR
HR H 0.4722 -0.1597 0.3509 0.068 Uiso 1 1 calc GR
HS H 0.4209 -0.1487 0.2846 0.068 Uiso 1 1 calc GR
C020 C 0.6977(5) -0.2653(5) 0.2988(3) 0.0466(12) Uani 1 1 d .
H02A H 0.6787 -0.3000 0.2555 0.070 Uiso 1 1 calc GR
H02B H 0.6331 -0.2853 0.3208 0.070 Uiso 1 1 calc GR
H02C H 0.7611 -0.2889 0.3167 0.070 Uiso 1 1 calc GR
C021 C 0.8967(5) 0.0038(6) 0.1173(3) 0.0475(13) Uani 1 1 d .
H021 H 0.8456 0.0534 0.1249 0.057 Uiso 1 1 calc R
C022 C 0.6088(6) 0.3851(6) 0.0253(3) 0.0565(15) Uani 1 1 d .
H02D H 0.6752 0.4335 0.0158 0.085 Uiso 1 1 calc GR
H02E H 0.5444 0.4172 0.0214 0.085 Uiso 1 1 calc GR
H02F H 0.5937 0.3161 -0.0033 0.085 Uiso 1 1 calc GR
C023 C 0.7872(6) 0.2014(6) -0.0096(3) 0.0605(16) Uani 1 1 d .
H02G H 0.7395 0.2377 -0.0316 0.091 Uiso 1 1 calc GR
H02H H 0.7852 0.1309 -0.0343 0.091 Uiso 1 1 calc GR
H02I H 0.8642 0.2451 -0.0021 0.091 Uiso 1 1 calc GR
C024 C 0.8431(6) -0.0758(6) 0.0607(3) 0.0627(17) Uani 1 1 d .
H02J H 0.8835 -0.1331 0.0541 0.094 Uiso 1 1 calc GR
H02K H 0.8454 -0.0397 0.0254 0.094 Uiso 1 1 calc GR
H02L H 0.7651 -0.1069 0.0653 0.094 Uiso 1 1 calc GR
C025 C 0.0424(6) 0.4853(7) 0.0228(3) 0.0638(18) Uani 1 1 d .
H02M H 0.0990 0.5517 0.0421 0.077 Uiso 1 1 calc R
H02N H 0.0022 0.4576 0.0556 0.077 Uiso 1 1 calc R
C026 C 0.1030(7) 0.4019(7) -0.0058(4) 0.071(2) Uani 1 1 d .
H02O H 0.1457 0.4304 -0.0376 0.085 Uiso 1 1 calc R
H02P H 0.0467 0.3360 -0.0262 0.085 Uiso 1 1 calc R
C027 C 0.1847(8) 0.3715(8) 0.0416(5) 0.089(3) Uani 1 1 d .
H02Q H 0.2210 0.3182 0.0205 0.133 Uiso 1 1 calc GR
H02R H 0.1427 0.3411 0.0726 0.133 Uiso 1 1 calc GR
H02S H 0.2417 0.4359 0.0616 0.133 Uiso 1 1 calc GR
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'
Co Co -2.3653 3.6143 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 0 -1 0.1047
4 -3 -11 0.1203
2 -8 3 0.2527
8 0 1 0.1010
1 1 13 0.0365
-7 0 5 0.0928
1 -8 2 0.2530
5 4 -5 0.0835
-1 -4 -11 0.1147
-1 5 -12 0.0794
4 -8 4 0.2303
4 1 -12 0.0859
5 -3 -11 0.1120
-2 -2 -11 0.1203
1 -4 -12 0.0995
-3 6 -10 0.0914
1 5 -13 0.0749
0 8 -2 0.0437
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
P003 Ga01 P004 82.22(4) . .
N009 Ga01 P003 119.19(11) . .
N009 Ga01 P004 117.84(10) . .
N009 Ga01 N00B 96.38(14) . .
N00B Ga01 P003 118.73(10) . .
N00B Ga01 P004 124.77(10) . .
P003 Co02 P004 83.39(4) . .
P005 Co02 P003 53.91(4) . .
P005 Co02 P004 92.00(4) . .
P006 Co02 P003 92.70(4) . .
P006 Co02 P004 55.36(4) . .
P006 Co02 P005 55.56(4) . .
N008 Co02 P003 90.62(10) . .
N008 Co02 P004 125.98(10) . .
N008 Co02 P005 126.32(11) . .
N008 Co02 P006 176.57(11) . .
N008 Co02 N00A 83.08(14) . .
N00A Co02 P003 154.54(11) . .
N00A Co02 P004 120.13(11) . .
N00A Co02 P005 111.44(10) . .
N00A Co02 P006 93.55(10) . .
Ga01 P003 Co02 98.31(4) . .
P005 P003 Ga01 97.26(5) . .
P005 P003 Co02 62.77(4) . .
Co02 P004 Ga01 95.89(4) . .
P006 P004 Ga01 96.87(5) . .
P006 P004 Co02 61.30(4) . .
P006 P004 P007 93.49(6) . .
P007 P004 Ga01 133.27(5) . .
P007 P004 Co02 128.52(6) . .
P003 P005 Co02 63.31(4) . .
P003 P005 P006 103.53(6) . .
P006 P005 Co02 61.53(4) . .
P004 P006 Co02 63.35(4) . .
P004 P006 P005 102.35(6) . .
P005 P006 Co02 62.92(4) . .
C01C P007 P004 100.69(16) . .
C01C P007 C01Y 104.6(2) . .
C01Y P007 P004 100.11(17) . .
C00F N008 Co02 130.0(3) . .
C00I N008 Co02 112.9(3) . .
C00I N008 C00F 115.7(3) . .
C00H N009 Ga01 122.3(3) . .
C00P N009 Ga01 121.3(3) . .
C00P N009 C00H 116.0(3) . .
C00D N00A Co02 131.1(3) . .
C00G N00A Co02 112.4(3) . .
C00G N00A C00D 116.3(3) . .
C00N N00B Ga01 121.0(3) . .
C00N N00B C011 119.7(3) . .
C011 N00B Ga01 118.2(3) . .
C00O C00C C00I 105.5(3) . .
C00V C00C C00I 136.2(4) . .
C00V C00C C00O 118.2(4) . .
C00W C00D N00A 119.9(4) . .
C00W C00D C00Z 121.2(4) . .
C00Z C00D N00A 118.8(4) . .
C00F C00E C015 118.0(4) . .
C00F C00E C01O 120.5(4) . .
C015 C00E C01O 121.5(4) . .
C00E C00F N008 121.0(4) . .
C00E C00F C00L 121.2(4) . .
C00L C00F N008 117.8(3) . .
N00A C00G C00I 115.3(4) . .
N00A C00G C00U 135.4(4) . .
C00I C00G C00U 108.9(3) . .
C00J C00H N009 118.3(4) . .
C00J C00H C00Q 122.0(4) . .
C00Q C00H N009 119.3(4) . .
N008 C00I C00C 135.0(4) . .
N008 C00I C00G 116.3(4) . .
C00G C00I C00C 108.3(3) . .
C00H C00J C01A 117.4(4) . .
C00H C00J C01I 123.0(4) . .
C01A C00J C01I 119.5(4) . .
C00L C00K H00K 119.2 . .
C019 C00K H00K 119.2 . .
C019 C00K C00L 121.6(4) . .
C00F C00L C014 121.5(4) . .
C00K C00L C00F 118.7(4) . .
C00K C00L C014 119.7(4) . .
C00N C00M H00M 115.7 . .
C00P C00M H00M 115.7 . .
C00P C00M C00N 128.6(4) . .
N00B C00N C00M 124.2(4) . .
N00B C00N C01J 120.5(4) . .
C00M C00N C01J 115.2(4) . .
C00S C00O C00C 123.4(4) . .
C00S C00O C00U 124.1(4) . .
C00U C00O C00C 112.3(4) . .
N009 C00P C00M 124.1(4) . .
N009 C00P C017 119.7(4) . .
C00M C00P C017 116.1(4) . .
C00H C00Q C013 121.8(3) . .
C010 C00Q C00H 117.7(4) . .
C010 C00Q C013 120.5(4) . .
C00T C00R H00R 120.8 . .
C00U C00R H00R 120.8 . .
C00U C00R C00T 118.4(4) . .
C00O C00S C00X 116.8(4) . .
C00O C00S C012 115.5(4) . .
C012 C00S C00X 127.6(4) . .
C00R C00T H00T 118.6 . .
C012 C00T C00R 122.9(4) . .
C012 C00T H00T 118.6 . .
C00O C00U C00G 105.1(3) . .
C00R C00U C00G 136.4(4) . .
C00R C00U C00O 118.3(4) . .
C00C C00V H00V 120.5 . .
C00C C00V C016 119.1(4) . .
C016 C00V H00V 120.5 . .
C00D C00W C01H 118.3(4) . .
C00D C00W C01M 120.7(4) . .
C01H C00W C01M 120.9(4) . .
C00S C00X H00X 120.0 . .
C016 C00X C00S 119.9(4) . .
C016 C00X H00X 120.0 . .
C011 C00Y C021 121.4(4) . .
C01D C00Y C011 118.0(4) . .
C01D C00Y C021 120.6(4) . .
C00D C00Z C01B 118.3(4) . .
C00D C00Z C01E 121.8(4) . .
C01B C00Z C01E 119.9(4) . .
C00Q C010 H010 119.5 . .
C01N C010 C00Q 121.1(4) . .
C01N C010 H010 119.5 . .
C00Y C011 N00B 120.1(4) . .
C00Y C011 C018 121.4(4) . .
C018 C011 N00B 118.5(4) . .
C00S C012 H012 119.6 . .
C00T C012 C00S 120.9(4) . .
C00T C012 H012 119.6 . .
C00Q C013 H013 107.4 . .
C00Q C013 C01G 111.1(4) . .
C01G C013 H013 107.4 . .
C01K C013 C00Q 114.9(4) . .
C01K C013 H013 107.4 . .
C01K C013 C01G 108.5(4) . .
C00L C014 H01A 109.5 . .
C00L C014 H01B 109.5 . .
C00L C014 H01C 109.5 . .
H01A C014 H01B 109.5 . .
H01A C014 H01C 109.5 . .
H01B C014 H01C 109.5 . .
C00E C015 H015 119.1 . .
C019 C015 C00E 121.8(4) . .
C019 C015 H015 119.1 . .
C00V C016 H016 118.7 . .
C00X C016 C00V 122.6(4) . .
C00X C016 H016 118.7 . .
C00P C017 H01D 109.5 . .
C00P C017 H01E 109.5 . .
C00P C017 H01F 109.5 . .
H01D C017 H01E 109.5 . .
H01D C017 H01F 109.5 . .
H01E C017 H01F 109.5 . .
C011 C018 C01R 123.6(4) . .
C01Q C018 C011 117.6(4) . .
C01Q C018 C01R 118.7(4) . .
C00K C019 C015 118.6(4) . .
C00K C019 C01P 119.7(4) . .
C015 C019 C01P 121.7(4) . .
C00J C01A H01G 119.6 . .
C01N C01A C00J 120.9(4) . .
C01N C01A H01G 119.6 . .
C00Z C01B H01H 119.1 . .
C01L C01B C00Z 121.9(5) . .
C01L C01B H01H 119.1 . .
P007 C01C H01I 109.1 . .
C01T C01C P007 107.8(4) . .
C01T C01C H01I 109.1 . .
C022 C01C P007 111.6(4) . .
C022 C01C H01I 109.1 . .
C022 C01C C01T 110.0(5) . .
C00Y C01D H01J 119.2 . .
C01S C01D C00Y 121.5(5) . .
C01S C01D H01J 119.2 . .
C00Z C01E H01K 109.5 . .
C00Z C01E H01L 109.5 . .
C00Z C01E H01M 109.5 . .
H01K C01E H01L 109.5 . .
H01K C01E H01M 109.5 . .
H01L C01E H01M 109.5 . .
H01N C01F H01O 109.5 . .
H01N C01F H01P 109.5 . .
H01O C01F H01P 109.5 . .
C01R C01F H01N 109.5 . .
C01R C01F H01O 109.5 . .
C01R C01F H01P 109.5 . .
C013 C01G H01Q 109.5 . .
C013 C01G H01R 109.5 . .
C013 C01G H01S 109.5 . .
H01Q C01G H01R 109.5 . .
H01Q C01G H01S 109.5 . .
H01R C01G H01S 109.5 . .
C00W C01H H01T 119.1 . .
C01L C01H C00W 121.8(4) . .
C01L C01H H01T 119.1 . .
C00J C01I H01U 106.8 . .
C00J C01I C01U 112.7(4) . .
C00J C01I C01Z 112.3(4) . .
C01U C01I H01U 106.8 . .
C01U C01I C01Z 110.9(4) . .
C01Z C01I H01U 106.8 . .
C00N C01J H01V 109.5 . .
C00N C01J H01W 109.5 . .
C00N C01J H01X 109.5 . .
H01V C01J H01W 109.5 . .
H01V C01J H01X 109.5 . .
H01W C01J H01X 109.5 . .
C013 C01K H01Y 109.5 . .
C013 C01K H 109.5 . .
C013 C01K HA 109.5 . .
H01Y C01K H 109.5 . .
H01Y C01K HA 109.5 . .
H C01K HA 109.5 . .
C01B C01L C01H 118.5(4) . .
C01B C01L C01W 120.6(5) . .
C01H C01L C01W 121.0(5) . .
C00W C01M H01Z 109.5 . .
C00W C01M HB 109.5 . .
C00W C01M HC 109.5 . .
H01Z C01M HB 109.5 . .
H01Z C01M HC 109.5 . .
HB C01M HC 109.5 . .
C010 C01N C01A 120.3(4) . .
C010 C01N H01 119.8 . .
C01A C01N H01 119.8 . .
C00E C01O H0AA 109.5 . .
C00E C01O HD 109.5 . .
C00E C01O HE 109.5 . .
H0AA C01O HD 109.5 . .
H0AA C01O HE 109.5 . .
HD C01O HE 109.5 . .
C019 C01P H1AA 109.5 . .
C019 C01P HF 109.5 . .
C019 C01P HG 109.5 . .
H1AA C01P HF 109.5 . .
H1AA C01P HG 109.5 . .
HF C01P HG 109.5 . .
C018 C01Q H2AA 119.2 . .
C01S C01Q C018 121.7(5) . .
C01S C01Q H2AA 119.2 . .
C018 C01R C01F 111.8(4) . .
C018 C01R H3AA 108.3 . .
C018 C01R C020 110.8(4) . .
C01F C01R H3AA 108.3 . .
C01F C01R C020 109.3(4) . .
C020 C01R H3AA 108.3 . .
C01D C01S C01Q 119.8(5) . .
C01D C01S H4AA 120.1 . .
C01Q C01S H4AA 120.1 . .
C01C C01T H5AA 109.5 . .
C01C C01T HH 109.5 . .
C01C C01T HI 109.5 . .
H5AA C01T HH 109.5 . .
H5AA C01T HI 109.5 . .
HH C01T HI 109.5 . .
C01I C01U H6AA 109.5 . .
C01I C01U HJ 109.5 . .
C01I C01U HK 109.5 . .
H6AA C01U HJ 109.5 . .
H6AA C01U HK 109.5 . .
HJ C01U HK 109.5 . .
H7AA C01V HL 109.5 . .
H7AA C01V HM 109.5 . .
HL C01V HM 109.5 . .
C01Y C01V H7AA 109.5 . .
C01Y C01V HL 109.5 . .
C01Y C01V HM 109.5 . .
C01L C01W H8AA 109.5 . .
C01L C01W HN 109.5 . .
C01L C01W HO 109.5 . .
H8AA C01W HN 109.5 . .
H8AA C01W HO 109.5 . .
HN C01W HO 109.5 . .
H9AA C01X HP 109.5 . .
H9AA C01X HQ 109.5 . .
HP C01X HQ 109.5 . .
C021 C01X H9AA 109.5 . .
C021 C01X HP 109.5 . .
C021 C01X HQ 109.5 . .
P007 C01Y H0BA 105.5 . .
C01V C01Y P007 117.2(4) . .
C01V C01Y H0BA 105.5 . .
C01V C01Y C023 112.2(5) . .
C023 C01Y P007 109.9(4) . .
C023 C01Y H0BA 105.5 . .
C01I C01Z H1BA 109.5 . .
C01I C01Z HR 109.5 . .
C01I C01Z HS 109.5 . .
H1BA C01Z HR 109.5 . .
H1BA C01Z HS 109.5 . .
HR C01Z HS 109.5 . .
C01R C020 H02A 109.5 . .
C01R C020 H02B 109.5 . .
C01R C020 H02C 109.5 . .
H02A C020 H02B 109.5 . .
H02A C020 H02C 109.5 . .
H02B C020 H02C 109.5 . .
C00Y C021 C01X 114.4(5) . .
C00Y C021 H021 105.6 . .
C01X C021 H021 105.6 . .
C024 C021 C00Y 116.0(6) . .
C024 C021 C01X 108.6(5) . .
C024 C021 H021 105.6 . .
C01C C022 H02D 109.5 . .
C01C C022 H02E 109.5 . .
C01C C022 H02F 109.5 . .
H02D C022 H02E 109.5 . .
H02D C022 H02F 109.5 . .
H02E C022 H02F 109.5 . .
C01Y C023 H02G 109.5 . .
C01Y C023 H02H 109.5 . .
C01Y C023 H02I 109.5 . .
H02G C023 H02H 109.5 . .
H02G C023 H02I 109.5 . .
H02H C023 H02I 109.5 . .
C021 C024 H02J 109.5 . .
C021 C024 H02K 109.5 . .
C021 C024 H02L 109.5 . .
H02J C024 H02K 109.5 . .
H02J C024 H02L 109.5 . .
H02K C024 H02L 109.5 . .
C025 C025 H02M 108.6 2_565 .
C025 C025 H02N 108.6 2_565 .
H02M C025 H02N 107.5 . .
C026 C025 C025 114.8(8) . 2_565
C026 C025 H02M 108.6 . .
C026 C025 H02N 108.6 . .
C025 C026 H02O 108.9 . .
C025 C026 H02P 108.9 . .
C025 C026 C027 113.5(7) . .
H02O C026 H02P 107.7 . .
C027 C026 H02O 108.9 . .
C027 C026 H02P 108.9 . .
C026 C027 H02Q 109.5 . .
C026 C027 H02R 109.5 . .
C026 C027 H02S 109.5 . .
H02Q C027 H02R 109.5 . .
H02Q C027 H02S 109.5 . .
H02R C027 H02S 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ga01 P003 2.3320(11) .
Ga01 P004 2.4171(11) .
Ga01 N009 1.973(3) .
Ga01 N00B 1.995(3) .
Co02 P003 2.3463(12) .
Co02 P004 2.3492(11) .
Co02 P005 2.3351(12) .
Co02 P006 2.3055(12) .
Co02 N008 1.931(3) .
Co02 N00A 1.963(4) .
P003 P005 2.1222(15) .
P004 P006 2.1625(15) .
P004 P007 2.2405(14) .
P005 P006 2.1629(16) .
P007 C01C 1.868(5) .
P007 C01Y 1.880(5) .
N008 C00F 1.435(5) .
N008 C00I 1.322(5) .
N009 C00H 1.459(5) .
N009 C00P 1.340(5) .
N00A C00D 1.441(5) .
N00A C00G 1.321(5) .
N00B C00N 1.328(6) .
N00B C011 1.453(5) .
C00C C00I 1.460(6) .
C00C C00O 1.427(6) .
C00C C00V 1.375(6) .
C00D C00W 1.394(6) .
C00D C00Z 1.397(6) .
C00E C00F 1.392(6) .
C00E C015 1.404(6) .
C00E C01O 1.503(6) .
C00F C00L 1.397(6) .
C00G C00I 1.431(5) .
C00G C00U 1.466(6) .
C00H C00J 1.402(6) .
C00H C00Q 1.406(6) .
C00J C01A 1.408(6) .
C00J C01I 1.518(6) .
C00K H00K 0.9300 .
C00K C00L 1.395(6) .
C00K C019 1.382(7) .
C00L C014 1.501(6) .
C00M H00M 0.9300 .
C00M C00N 1.398(6) .
C00M C00P 1.395(6) .
C00N C01J 1.504(6) .
C00O C00S 1.405(6) .
C00O C00U 1.418(6) .
C00P C017 1.519(6) .
C00Q C010 1.398(6) .
C00Q C013 1.529(6) .
C00R H00R 0.9300 .
C00R C00T 1.408(6) .
C00R C00U 1.382(6) .
C00S C00X 1.423(7) .
C00S C012 1.415(7) .
C00T H00T 0.9300 .
C00T C012 1.369(7) .
C00V H00V 0.9300 .
C00V C016 1.423(6) .
C00W C01H 1.400(6) .
C00W C01M 1.499(7) .
C00X H00X 0.9300 .
C00X C016 1.374(7) .
C00Y C011 1.408(6) .
C00Y C01D 1.391(7) .
C00Y C021 1.506(7) .
C00Z C01B 1.405(6) .
C00Z C01E 1.503(7) .
C010 H010 0.9300 .
C010 C01N 1.378(7) .
C011 C018 1.413(6) .
C012 H012 0.9300 .
C013 H013 0.9800 .
C013 C01G 1.538(6) .
C013 C01K 1.529(7) .
C014 H01A 0.9600 .
C014 H01B 0.9600 .
C014 H01C 0.9600 .
C015 H015 0.9300 .
C015 C019 1.389(7) .
C016 H016 0.9300 .
C017 H01D 0.9600 .
C017 H01E 0.9600 .
C017 H01F 0.9600 .
C018 C01Q 1.387(6) .
C018 C01R 1.517(6) .
C019 C01P 1.515(6) .
C01A H01G 0.9300 .
C01A C01N 1.383(7) .
C01B H01H 0.9300 .
C01B C01L 1.378(8) .
C01C H01I 0.9800 .
C01C C01T 1.539(7) .
C01C C022 1.526(8) .
C01D H01J 0.9300 .
C01D C01S 1.374(8) .
C01E H01K 0.9600 .
C01E H01L 0.9600 .
C01E H01M 0.9600 .
C01F H01N 0.9600 .
C01F H01O 0.9600 .
C01F H01P 0.9600 .
C01F C01R 1.539(7) .
C01G H01Q 0.9600 .
C01G H01R 0.9600 .
C01G H01S 0.9600 .
C01H H01T 0.9300 .
C01H C01L 1.392(8) .
C01I H01U 0.9800 .
C01I C01U 1.529(7) .
C01I C01Z 1.534(7) .
C01J H01V 0.9600 .
C01J H01W 0.9600 .
C01J H01X 0.9600 .
C01K H01Y 0.9600 .
C01K H 0.9600 .
C01K HA 0.9600 .
C01L C01W 1.505(6) .
C01M H01Z 0.9600 .
C01M HB 0.9600 .
C01M HC 0.9600 .
C01N H01 0.9300 .
C01O H0AA 0.9600 .
C01O HD 0.9600 .
C01O HE 0.9600 .
C01P H1AA 0.9600 .
C01P HF 0.9600 .
C01P HG 0.9600 .
C01Q H2AA 0.9300 .
C01Q C01S 1.384(8) .
C01R H3AA 0.9800 .
C01R C020 1.543(8) .
C01S H4AA 0.9300 .
C01T H5AA 0.9600 .
C01T HH 0.9600 .
C01T HI 0.9600 .
C01U H6AA 0.9600 .
C01U HJ 0.9600 .
C01U HK 0.9600 .
C01V H7AA 0.9600 .
C01V HL 0.9600 .
C01V HM 0.9600 .
C01V C01Y 1.517(8) .
C01W H8AA 0.9600 .
C01W HN 0.9600 .
C01W HO 0.9600 .
C01X H9AA 0.9600 .
C01X HP 0.9600 .
C01X HQ 0.9600 .
C01X C021 1.517(8) .
C01Y H0BA 0.9800 .
C01Y C023 1.531(8) .
C01Z H1BA 0.9600 .
C01Z HR 0.9600 .
C01Z HS 0.9600 .
C020 H02A 0.9600 .
C020 H02B 0.9600 .
C020 H02C 0.9600 .
C021 H021 0.9800 .
C021 C024 1.462(10) .
C022 H02D 0.9600 .
C022 H02E 0.9600 .
C022 H02F 0.9600 .
C023 H02G 0.9600 .
C023 H02H 0.9600 .
C023 H02I 0.9600 .
C024 H02J 0.9600 .
C024 H02K 0.9600 .
C024 H02L 0.9600 .
C025 C025 1.518(14) 2_565
C025 H02M 0.9700 .
C025 H02N 0.9700 .
C025 C026 1.498(12) .
C026 H02O 0.9700 .
C026 H02P 0.9700 .
C026 C027 1.527(11) .
C027 H02Q 0.9600 .
C027 H02R 0.9600 .
C027 H02S 0.9600 .
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-7.7805 -0.3608 -1.1631 -0.1566 -1.0041 -0.2622
3.8287 -3.4540 -10.7744 -0.8211 0.4384 -0.3324
1.5309 -8.2874 3.2134 0.0575 0.1915 -0.9859
7.7499 -0.3296 1.0214 0.1307 0.9980 0.1754
0.8881 0.8715 13.2460 0.9801 0.1715 0.1444
-6.8506 0.0515 5.3574 0.3296 -0.8565 -0.1796
0.5860 -7.9181 2.1584 -0.0180 0.0666 -0.9671
5.0869 3.8167 -5.4989 -0.2674 0.6382 0.6117
-1.0332 -3.5875 -11.1509 -0.8917 -0.1873 -0.4846
-0.6131 5.3421 -11.9708 -0.7462 -0.1170 0.6375
4.4495 -8.0601 4.0000 0.1435 0.5698 -0.8758
4.0654 1.3331 -12.4444 -0.8316 0.4724 0.2684
4.8308 -2.8105 -10.8377 -0.8028 0.5682 -0.2246
-1.9436 -2.1598 -10.6624 -0.8320 -0.2990 -0.3318
0.9100 -3.6813 -11.5610 -0.9071 0.0601 -0.4426
-2.5524 5.8039 -10.1589 -0.6216 -0.3572 0.6426
1.2995 4.5579 -12.5226 -0.7877 0.1244 0.5927
0.3856 7.8712 -2.3634 0.0103 0.0571 0.9881
