#------------------------------------------------------------------------------
#$Date: 2018-12-05 01:29:39 +0200 (Wed, 05 Dec 2018) $
#$Revision: 212360 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/03/1550326.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_1550326
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     direct
_audit_creation_date             2018-05-22
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_audit_update_record
;
2018-08-13 deposited with the CCDC.
2018-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                99.614(4)
_cell_angle_beta                 94.655(4)
_cell_angle_gamma                102.639(4)
_cell_formula_units_Z            2
_cell_length_a                   12.0763(7)
_cell_length_b                   12.7169(7)
_cell_length_c                   21.8615(9)
_cell_measurement_reflns_used    6277
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      73.7510
_cell_measurement_theta_min      12.1630
_cell_volume                     3205.7(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    'SIR2004 (Burla et al.,  2007)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      123(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.920
_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      0.0068680000
_diffrn_orient_matrix_UB_12      0.0219870000
_diffrn_orient_matrix_UB_13      0.0718353000
_diffrn_orient_matrix_UB_21      0.1277691000
_diffrn_orient_matrix_UB_22      -0.0008631000
_diffrn_orient_matrix_UB_23      0.0049167000
_diffrn_orient_matrix_UB_31      0.0313031000
_diffrn_orient_matrix_UB_32      0.1245257000
_diffrn_orient_matrix_UB_33      0.0012439000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_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            18878
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.940
_diffrn_reflns_theta_min         3.628
_diffrn_source                   'gradient vaccum rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.046
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13206
_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            'dark violet'
_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         1.161
_refine_diff_density_min         -1.436
_refine_diff_density_rms         0.135
_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         11950
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0717
_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)+(0.1402P)²+0.6385P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1887
_refine_ls_wR_factor_ref         0.2019
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10368
_reflns_number_total             11950
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc04745f2.cif
_cod_data_source_block
4_[MesBIAN)Co(P5)(iPr)2Ga(Dippnacnac)]_multicrystal2
_cod_database_code               1550326
_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:
 C00Q(H00Q), C01F(H01L), C3(H3), C01O(H01), C4(H4), C01X(H7AA)
2.b Secondary CH2 refined with riding coordinates:
 C023(H02P,H02Q), C027(H02U,H02V)
2.c Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00P(H00P), C00T(H00T), C00W(H00W), C00Z(H00Z), C010(H010),
 C012(H012), C013(H013), C014(H014), C015(H015), C01A(H01G), C01E(H01K),
 C01G(H01M), C01I(H01Q), C01M(H01Z), C01P(H0AA), C01U(H5AA)
2.d Idealised Me refined as rotating group:
 C00Y(H00A,H00B,H00C), C016(H01A,H01B,H01C), C019(H01D,H01E,H01F), C01B(H01H,
 H01I,H01J), C01H(H01N,H01O,H01P), C01J(H01R,H01S,H01T), C01K(H01U,H01V,H01W),
 C01L(H01X,H01Y,H), C01Q(H1AA,HA,HB), C01R(H2AA,HC,HD), C01S(H3AA,HE,HF),
 C01T(H4AA,HG,HH), C01V(H6AA,HI,HJ), C01Y(H8AA,HK,HL), C01Z(H9AA,HM,HN),
 C020(H02A,H02B,H02C), C021(H02D,H02E,H02F), C022(H02G,H02H,H02I), C024(H02J,
 H02K,H02L), C025(H02M,H02N,H02O), C026(H02R,H02S,H02T)
;
_olex2_submission_original_sample_id zic049
_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 4.716
_oxdiff_exptl_absorpt_empirical_full_min 0.414
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
Ga1 Ga 0.32938(3) 0.90412(3) 0.77305(2) 0.01904(14) Uani 1 1 d .
Co1 Co 0.15241(5) 0.64404(4) 0.70295(3) 0.02002(16) Uani 1 1 d .
P1 P 0.23706(8) 0.81088(7) 0.67488(4) 0.0236(2) Uani 1 1 d .
P4 P 0.25302(7) 0.72938(7) 0.80179(4) 0.0221(2) Uani 1 1 d .
P3 P 0.07436(8) 0.73026(7) 0.78415(5) 0.0266(2) Uani 1 1 d .
P2 P 0.06724(8) 0.79106(8) 0.69778(5) 0.0282(2) Uani 1 1 d .
P5 P 0.23383(8) 0.67630(8) 0.89377(5) 0.0284(2) Uani 1 1 d .
N2 N 0.4972(2) 0.9592(2) 0.78436(14) 0.0218(6) Uani 1 1 d .
N4 N 0.0375(2) 0.5050(2) 0.69366(14) 0.0215(6) Uani 1 1 d .
N1 N 0.2940(2) 1.0456(2) 0.80948(14) 0.0204(6) Uani 1 1 d .
N3 N 0.2115(2) 0.5644(2) 0.63572(13) 0.0199(6) Uani 1 1 d .
C00C C 0.1501(3) 0.3725(3) 0.56463(17) 0.0222(7) Uani 1 1 d .
C1 C 0.1506(3) 0.4612(3) 0.61671(16) 0.0203(6) Uani 1 1 d .
C00E C 0.5897(3) 0.9330(3) 0.68851(19) 0.0270(7) Uani 1 1 d .
C00F C 0.4087(3) 0.6064(3) 0.60873(17) 0.0230(7) Uani 1 1 d .
C00G C -0.0644(3) 0.4764(3) 0.72334(17) 0.0237(7) Uani 1 1 d .
C00H C 0.2511(3) 0.6323(3) 0.54009(17) 0.0237(7) Uani 1 1 d .
C00I C 0.3272(3) 0.6640(3) 0.49878(19) 0.0283(8) Uani 1 1 d .
H00I H 0.3005 0.6852 0.4627 0.034 Uiso 1 1 calc R
C00J C 0.5713(3) 0.9060(3) 0.74715(18) 0.0244(7) Uani 1 1 d .
C00K C 0.2922(3) 0.6025(3) 0.59470(16) 0.0195(6) Uani 1 1 d .
C00L C -0.0077(3) 0.3166(3) 0.61920(17) 0.0221(7) Uani 1 1 d .
C00M C 0.3742(3) 1.1279(3) 0.84328(17) 0.0241(7) Uani 1 1 d .
C2 C 0.0553(3) 0.4285(3) 0.64917(16) 0.0201(6) Uani 1 1 d .
C00O C 0.1835(3) 1.0647(3) 0.78871(17) 0.0226(7) Uani 1 1 d .
C00P C -0.1076(3) 0.2459(3) 0.62546(18) 0.0268(7) Uani 1 1 d .
H00P H -0.1503 0.2631 0.6576 0.032 Uiso 1 1 calc R
C00Q C 0.5993(3) 0.7955(3) 0.83240(19) 0.0286(8) Uani 1 1 d .
H00Q H 0.5164 0.7852 0.8320 0.034 Uiso 1 1 calc R
C00R C -0.0612(3) 0.4267(3) 0.77533(19) 0.0290(8) Uani 1 1 d .
C00S C 0.5480(3) 1.0550(3) 0.82127(17) 0.0231(7) Uani 1 1 d .
C00T C 0.7195(3) 0.8077(3) 0.7427(2) 0.0311(8) Uani 1 1 d .
H00T H 0.7620 0.7642 0.7595 0.037 Uiso 1 1 calc R
C00U C 0.1722(3) 1.1058(3) 0.7332(2) 0.0302(8) Uani 1 1 d .
C00V C 0.0183(3) 0.1893(3) 0.52464(18) 0.0270(8) Uani 1 1 d .
C00W C 0.2116(3) 0.3579(3) 0.51475(17) 0.0267(7) Uani 1 1 d .
H00W H 0.2741 0.4123 0.5103 0.032 Uiso 1 1 calc R
C00X C 0.6307(3) 0.8371(3) 0.77391(18) 0.0258(7) Uani 1 1 d .
C00Y C 0.1268(3) 0.6301(3) 0.52567(19) 0.0297(8) Uani 1 1 d .
H00A H 0.1168 0.6651 0.4907 0.045 Uiso 1 1 calc GR
H00B H 0.1011 0.6684 0.5614 0.045 Uiso 1 1 calc GR
H00C H 0.0831 0.5554 0.5157 0.045 Uiso 1 1 calc GR
C00Z C 0.1776(4) 0.2583(3) 0.47031(19) 0.0332(8) Uani 1 1 d .
H00Z H 0.2207 0.2479 0.4374 0.040 Uiso 1 1 calc R
C010 C -0.0846(4) 0.1174(3) 0.5329(2) 0.0325(8) Uani 1 1 d .
H010 H -0.1118 0.0508 0.5052 0.039 Uiso 1 1 calc R
C011 C 0.0544(3) 0.2868(3) 0.56850(17) 0.0220(7) Uani 1 1 d .
C012 C 0.0847(4) 0.1770(3) 0.47353(19) 0.0320(8) Uani 1 1 d .
H012 H 0.0645 0.1138 0.4427 0.038 Uiso 1 1 calc R
C013 C 0.4894(3) 1.1255(3) 0.85422(17) 0.0234(7) Uani 1 1 d .
H013 H 0.5325 1.1773 0.8876 0.028 Uiso 1 1 calc R
C014 C -0.1443(3) 0.1455(3) 0.5814(2) 0.0331(9) Uani 1 1 d .
H014 H -0.2116 0.0968 0.5858 0.040 Uiso 1 1 calc R
C015 C -0.2652(3) 0.4649(3) 0.7255(2) 0.0347(9) Uani 1 1 d .
H015 H -0.3334 0.4777 0.7090 0.042 Uiso 1 1 calc R
C016 C 0.6764(3) 1.0977(3) 0.82571(19) 0.0293(8) Uani 1 1 d .
H01A H 0.7135 1.0404 0.8324 0.044 Uiso 1 1 calc GR
H01B H 0.7013 1.1587 0.8600 0.044 Uiso 1 1 calc GR
H01C H 0.6956 1.1210 0.7875 0.044 Uiso 1 1 calc GR
C017 C 0.4428(4) 0.6653(3) 0.5098(2) 0.0310(8) Uani 1 1 d .
C018 C 0.0920(3) 1.0415(3) 0.82372(19) 0.0281(8) Uani 1 1 d .
C019 C 0.0476(4) 0.4032(3) 0.8014(2) 0.0353(9) Uani 1 1 d .
H01D H 0.0741 0.3561 0.7697 0.053 Uiso 1 1 calc GR
H01E H 0.0339 0.3676 0.8364 0.053 Uiso 1 1 calc GR
H01F H 0.1045 0.4708 0.8147 0.053 Uiso 1 1 calc GR
C01A C 0.6785(3) 0.8987(3) 0.65928(19) 0.0305(8) Uani 1 1 d .
H01G H 0.6922 0.9147 0.6202 0.037 Uiso 1 1 calc R
C01B C 0.4520(3) 0.5782(4) 0.6687(2) 0.0338(8) Uani 1 1 d .
H01H H 0.4207 0.6149 0.7027 0.051 Uiso 1 1 calc GR
H01I H 0.5339 0.6014 0.6754 0.051 Uiso 1 1 calc GR
H01J H 0.4290 0.5003 0.6663 0.051 Uiso 1 1 calc GR
C01C C -0.2645(4) 0.4168(3) 0.7773(2) 0.0388(10) Uani 1 1 d .
C01D C -0.1663(3) 0.4954(3) 0.6966(2) 0.0284(8) Uani 1 1 d .
C01E C -0.1625(4) 0.3972(3) 0.8017(2) 0.0355(9) Uani 1 1 d .
H01K H -0.1617 0.3636 0.8364 0.043 Uiso 1 1 calc R
C01F C 0.5189(3) 0.9984(3) 0.65654(18) 0.0284(8) Uani 1 1 d .
H01L H 0.4456 0.9885 0.6737 0.034 Uiso 1 1 calc R
C01G C -0.0133(4) 1.0579(4) 0.8011(2) 0.0377(9) Uani 1 1 d .
H01M H -0.0753 1.0433 0.8235 0.045 Uiso 1 1 calc R
C01H C -0.1715(3) 0.5441(3) 0.6388(2) 0.0340(9) Uani 1 1 d .
H01N H -0.1238 0.6172 0.6472 0.051 Uiso 1 1 calc GR
H01O H -0.2490 0.5464 0.6266 0.051 Uiso 1 1 calc GR
H01P H -0.1451 0.4999 0.6057 0.051 Uiso 1 1 calc GR
C01I C 0.4824(3) 0.6373(3) 0.5647(2) 0.0309(8) Uani 1 1 d .
H01Q H 0.5596 0.6390 0.5727 0.037 Uiso 1 1 calc R
C01J C 0.3464(4) 1.2352(3) 0.8688(2) 0.0347(9) Uani 1 1 d .
H01R H 0.3830 1.2908 0.8473 0.052 Uiso 1 1 calc GR
H01S H 0.3733 1.2563 0.9126 0.052 Uiso 1 1 calc GR
H01T H 0.2651 1.2272 0.8627 0.052 Uiso 1 1 calc GR
C01K C 0.2414(4) 1.0843(4) 0.6263(2) 0.0392(10) Uani 1 1 d .
H01U H 0.2206 1.0060 0.6228 0.059 Uiso 1 1 calc GR
H01V H 0.3068 1.1041 0.6048 0.059 Uiso 1 1 calc GR
H01W H 0.1786 1.1083 0.6080 0.059 Uiso 1 1 calc GR
C01L C 0.4920(4) 0.9567(4) 0.5860(2) 0.0429(10) Uani 1 1 d .
H01X H 0.5617 0.9680 0.5671 0.064 Uiso 1 1 calc GR
H01Y H 0.4418 0.9961 0.5687 0.064 Uiso 1 1 calc GR
H H 0.4557 0.8798 0.5778 0.064 Uiso 1 1 calc GR
C01M C 0.7456(3) 0.8414(4) 0.6879(2) 0.0356(9) Uani 1 1 d .
H01Z H 0.8087 0.8256 0.6700 0.043 Uiso 1 1 calc R
C3 C 0.3707(4) 0.6330(4) 0.9077(2) 0.0367(9) Uani 1 1 d .
H3 H 0.4341 0.6900 0.8999 0.044 Uiso 1 1 calc R
C01O C 0.2705(4) 1.1393(4) 0.6956(2) 0.0341(9) Uani 1 1 d .
H01 H 0.3371 1.1168 0.7130 0.041 Uiso 1 1 calc R
C01P C -0.0265(4) 1.0957(4) 0.7457(3) 0.0424(10) Uani 1 1 d .
H0AA H -0.0975 1.1047 0.7309 0.051 Uiso 1 1 calc R
C01Q C 0.3026(4) 1.2648(4) 0.7007(3) 0.0447(10) Uani 1 1 d .
H1AA H 0.2387 1.2882 0.6831 0.067 Uiso 1 1 calc GR
HA H 0.3667 1.2848 0.6783 0.067 Uiso 1 1 calc GR
HB H 0.3223 1.2998 0.7439 0.067 Uiso 1 1 calc GR
C01R C 0.3633(4) 0.5270(4) 0.8611(3) 0.0430(10) Uani 1 1 d .
H2AA H 0.2973 0.4726 0.8659 0.064 Uiso 1 1 calc GR
HC H 0.4309 0.5007 0.8688 0.064 Uiso 1 1 calc GR
HD H 0.3570 0.5410 0.8193 0.064 Uiso 1 1 calc GR
C01S C 0.6271(4) 0.6829(4) 0.8336(2) 0.0387(9) Uani 1 1 d .
H3AA H 0.5940 0.6333 0.7952 0.058 Uiso 1 1 calc GR
HE H 0.5961 0.6539 0.8681 0.058 Uiso 1 1 calc GR
HF H 0.7085 0.6916 0.8384 0.058 Uiso 1 1 calc GR
C01T C 0.5739(4) 1.1217(4) 0.6708(2) 0.0410(10) Uani 1 1 d .
H4AA H 0.5744 1.1500 0.7144 0.061 Uiso 1 1 calc GR
HG H 0.5309 1.1586 0.6463 0.061 Uiso 1 1 calc GR
HH H 0.6510 1.1340 0.6606 0.061 Uiso 1 1 calc GR
C01U C 0.0647(4) 1.1198(4) 0.7125(2) 0.0412(10) Uani 1 1 d .
H5AA H 0.0547 1.1460 0.6757 0.049 Uiso 1 1 calc R
C01V C 0.5213(4) 0.6978(5) 0.4622(3) 0.0487(12) Uani 1 1 d .
H6AA H 0.5470 0.6352 0.4431 0.073 Uiso 1 1 calc GR
HI H 0.5860 0.7547 0.4825 0.073 Uiso 1 1 calc GR
HJ H 0.4807 0.7241 0.4306 0.073 Uiso 1 1 calc GR
C4 C 0.2570(4) 0.8138(4) 0.9466(2) 0.0377(9) Uani 1 1 d .
H4 H 0.2064 0.8525 0.9269 0.045 Uiso 1 1 calc R
C01X C 0.1027(4) 0.9949(5) 0.8828(2) 0.0457(11) Uani 1 1 d .
H7AA H 0.1535 0.9449 0.8752 0.055 Uiso 1 1 calc R
C01Y C -0.0064(5) 0.9261(4) 0.8973(3) 0.0488(12) Uani 1 1 d .
H8AA H -0.0594 0.9713 0.9060 0.073 Uiso 1 1 calc GR
HK H 0.0095 0.8946 0.9330 0.073 Uiso 1 1 calc GR
HL H -0.0388 0.8686 0.8620 0.073 Uiso 1 1 calc GR
C01Z C -0.3722(5) 0.3868(4) 0.8078(3) 0.0548(15) Uani 1 1 d .
H9AA H -0.4239 0.4303 0.7972 0.082 Uiso 1 1 calc GR
HM H -0.3530 0.4005 0.8524 0.082 Uiso 1 1 calc GR
HN H -0.4079 0.3104 0.7933 0.082 Uiso 1 1 calc GR
C020 C 0.6556(4) 0.8720(4) 0.8937(2) 0.0403(10) Uani 1 1 d .
H02A H 0.7371 0.8886 0.8941 0.060 Uiso 1 1 calc GR
H02B H 0.6354 0.8368 0.9281 0.060 Uiso 1 1 calc GR
H02C H 0.6296 0.9387 0.8974 0.060 Uiso 1 1 calc GR
C021 C 0.3923(5) 0.6159(5) 0.9755(3) 0.0590(14) Uani 1 1 d .
H02D H 0.4098 0.6856 1.0036 0.089 Uiso 1 1 calc GR
H02E H 0.4555 0.5818 0.9793 0.089 Uiso 1 1 calc GR
H02F H 0.3251 0.5695 0.9859 0.089 Uiso 1 1 calc GR
C022 C 0.3754(4) 0.8891(4) 0.9554(2) 0.0457(11) Uani 1 1 d .
H02G H 0.4272 0.8606 0.9800 0.069 Uiso 1 1 calc GR
H02H H 0.3729 0.9610 0.9763 0.069 Uiso 1 1 calc GR
H02I H 0.4013 0.8935 0.9153 0.069 Uiso 1 1 calc GR
C023 C 0.9572(6) 0.5152(6) 0.9773(3) 0.0637(16) Uani 1 1 d .
H02P H 0.9972 0.5425 0.9443 0.076 Uiso 1 1 calc R
H02Q H 0.9000 0.4491 0.9582 0.076 Uiso 1 1 calc R
C024 C 0.1575(6) 1.0750(6) 0.9393(3) 0.0638(15) Uani 1 1 d .
H02J H 0.2354 1.1060 0.9343 0.096 Uiso 1 1 calc GR
H02K H 0.1558 1.0392 0.9747 0.096 Uiso 1 1 calc GR
H02L H 0.1171 1.1324 0.9460 0.096 Uiso 1 1 calc GR
C025 C 0.2127(6) 0.7987(5) 1.0095(3) 0.0579(14) Uani 1 1 d .
H02M H 0.1371 0.7517 1.0020 0.087 Uiso 1 1 calc GR
H02N H 0.2106 0.8689 1.0332 0.087 Uiso 1 1 calc GR
H02O H 0.2628 0.7662 1.0327 0.087 Uiso 1 1 calc GR
C026 C 0.8153(8) 0.6287(7) 0.9582(4) 0.088(2) Uani 1 1 d .
H02R H 0.8574 0.6628 0.9285 0.131 Uiso 1 1 calc GR
H02S H 0.7760 0.6788 0.9798 0.131 Uiso 1 1 calc GR
H02T H 0.7606 0.5635 0.9368 0.131 Uiso 1 1 calc GR
C027 C 0.8977(6) 0.5983(6) 1.0053(3) 0.0716(18) Uani 1 1 d .
H02U H 0.9545 0.6642 1.0253 0.086 Uiso 1 1 calc R
H02V H 0.8555 0.5705 1.0374 0.086 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 0.0181 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 -4 -11 0.1203
1 -8 3 0.2527
8 -1 1 0.1010
1 1 13 0.0365
-7 0 5 0.0928
0 -8 2 0.2530
5 4 -5 0.0835
-1 -4 -11 0.1147
0 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
-2 6 -10 0.0914
1 5 -12 0.0749
1 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
P1 Ga1 P4 82.28(3) . .
N2 Ga1 P1 119.23(9) . .
N2 Ga1 P4 117.57(9) . .
N2 Ga1 N1 96.30(12) . .
N1 Ga1 P1 118.80(9) . .
N1 Ga1 P4 124.97(9) . .
P1 Co1 P4 83.36(4) . .
P3 Co1 P1 92.60(4) . .
P3 Co1 P4 55.33(3) . .
P3 Co1 P2 55.42(4) . .
P2 Co1 P1 53.88(4) . .
P2 Co1 P4 91.88(4) . .
N4 Co1 P1 154.72(10) . .
N4 Co1 P4 119.95(10) . .
N4 Co1 P3 93.51(9) . .
N4 Co1 P2 111.55(9) . .
N3 Co1 P1 90.60(9) . .
N3 Co1 P4 126.03(9) . .
N3 Co1 P3 176.68(9) . .
N3 Co1 P2 126.34(9) . .
N3 Co1 N4 83.21(12) . .
Ga1 P1 Co1 98.34(4) . .
P2 P1 Ga1 97.13(4) . .
P2 P1 Co1 62.80(4) . .
Co1 P4 Ga1 95.82(4) . .
P3 P4 Ga1 96.72(4) . .
P3 P4 Co1 61.22(4) . .
P3 P4 P5 93.59(5) . .
P5 P4 Ga1 133.22(5) . .
P5 P4 Co1 128.60(5) . .
P4 P3 Co1 63.45(3) . .
P2 P3 Co1 63.02(4) . .
P2 P3 P4 102.46(5) . .
P1 P2 Co1 63.32(4) . .
P1 P2 P3 103.59(5) . .
P3 P2 Co1 61.56(4) . .
C3 P5 P4 100.62(15) . .
C3 P5 C4 104.7(2) . .
C4 P5 P4 99.97(15) . .
C00J N2 Ga1 122.4(2) . .
C00S N2 Ga1 121.4(2) . .
C00S N2 C00J 115.7(3) . .
C00G N4 Co1 131.2(2) . .
C2 N4 Co1 112.2(2) . .
C2 N4 C00G 116.4(3) . .
C00M N1 Ga1 121.3(2) . .
C00M N1 C00O 119.6(3) . .
C00O N1 Ga1 118.1(2) . .
C1 N3 Co1 113.0(2) . .
C1 N3 C00K 114.8(3) . .
C00K N3 Co1 130.7(2) . .
C00W C00C C1 136.4(3) . .
C00W C00C C011 118.0(3) . .
C011 C00C C1 105.5(3) . .
N3 C1 C00C 135.0(3) . .
N3 C1 C2 116.0(3) . .
C2 C1 C00C 108.7(3) . .
C00J C00E C01F 122.7(3) . .
C01A C00E C00J 117.7(4) . .
C01A C00E C01F 119.6(4) . .
C00K C00F C01B 120.5(3) . .
C00K C00F C01I 117.8(3) . .
C01I C00F C01B 121.7(3) . .
C00R C00G N4 120.0(3) . .
C00R C00G C01D 121.7(3) . .
C01D C00G N4 118.2(3) . .
C00I C00H C00K 118.9(3) . .
C00I C00H C00Y 119.9(3) . .
C00K C00H C00Y 121.2(3) . .
C00H C00I H00I 119.1 . .
C00H C00I C017 121.8(4) . .
C017 C00I H00I 119.1 . .
C00E C00J N2 118.8(3) . .
C00E C00J C00X 122.2(3) . .
C00X C00J N2 118.7(3) . .
C00F C00K N3 120.4(3) . .
C00H C00K N3 118.4(3) . .
C00H C00K C00F 121.2(3) . .
C00P C00L C2 136.4(3) . .
C00P C00L C011 118.8(3) . .
C011 C00L C2 104.6(3) . .
N1 C00M C013 124.1(3) . .
N1 C00M C01J 120.4(3) . .
C013 C00M C01J 115.3(3) . .
N4 C2 C1 115.6(3) . .
N4 C2 C00L 135.0(3) . .
C1 C2 C00L 109.0(3) . .
C00U C00O N1 118.3(3) . .
C018 C00O N1 119.8(3) . .
C018 C00O C00U 121.9(3) . .
C00L C00P H00P 120.9 . .
C00L C00P C014 118.2(4) . .
C014 C00P H00P 120.9 . .
C00X C00Q H00Q 107.4 . .
C00X C00Q C01S 111.7(3) . .
C00X C00Q C020 115.2(3) . .
C01S C00Q H00Q 107.4 . .
C020 C00Q H00Q 107.4 . .
C020 C00Q C01S 107.5(3) . .
C00G C00R C019 120.7(4) . .
C00G C00R C01E 118.4(4) . .
C01E C00R C019 121.0(4) . .
N2 C00S C013 124.2(3) . .
N2 C00S C016 119.8(3) . .
C013 C00S C016 115.8(3) . .
C00X C00T H00T 119.1 . .
C01M C00T H00T 119.1 . .
C01M C00T C00X 121.7(4) . .
C00O C00U C01O 124.1(3) . .
C01U C00U C00O 117.7(4) . .
C01U C00U C01O 118.2(4) . .
C010 C00V C012 127.1(3) . .
C011 C00V C010 116.5(4) . .
C011 C00V C012 116.2(4) . .
C00C C00W H00W 120.6 . .
C00C C00W C00Z 118.8(4) . .
C00Z C00W H00W 120.6 . .
C00J C00X C00Q 122.1(3) . .
C00T C00X C00J 116.6(4) . .
C00T C00X C00Q 121.3(3) . .
C00H C00Y H00A 109.5 . .
C00H C00Y H00B 109.5 . .
C00H C00Y H00C 109.5 . .
H00A C00Y H00B 109.5 . .
H00A C00Y H00C 109.5 . .
H00B C00Y H00C 109.5 . .
C00W C00Z H00Z 118.4 . .
C012 C00Z C00W 123.2(4) . .
C012 C00Z H00Z 118.4 . .
C00V C010 H010 119.8 . .
C014 C010 C00V 120.3(3) . .
C014 C010 H010 119.8 . .
C00C C011 C00L 112.2(3) . .
C00V C011 C00C 124.1(3) . .
C00V C011 C00L 123.4(3) . .
C00V C012 H012 120.1 . .
C00Z C012 C00V 119.7(3) . .
C00Z C012 H012 120.1 . .
C00M C013 C00S 128.3(3) . .
C00M C013 H013 115.9 . .
C00S C013 H013 115.9 . .
C00P C014 H014 118.6 . .
C010 C014 C00P 122.8(4) . .
C010 C014 H014 118.6 . .
C01C C015 H015 118.9 . .
C01C C015 C01D 122.2(4) . .
C01D C015 H015 118.9 . .
C00S C016 H01A 109.5 . .
C00S C016 H01B 109.5 . .
C00S C016 H01C 109.5 . .
H01A C016 H01B 109.5 . .
H01A C016 H01C 109.5 . .
H01B C016 H01C 109.5 . .
C00I C017 C01V 119.5(4) . .
C01I C017 C00I 118.5(4) . .
C01I C017 C01V 122.0(4) . .
C00O C018 C01X 122.2(3) . .
C01G C018 C00O 117.9(4) . .
C01G C018 C01X 119.8(4) . .
C00R C019 H01D 109.5 . .
C00R C019 H01E 109.5 . .
C00R C019 H01F 109.5 . .
H01D C019 H01E 109.5 . .
H01D C019 H01F 109.5 . .
H01E C019 H01F 109.5 . .
C00E C01A H01G 119.6 . .
C01M C01A C00E 120.7(4) . .
C01M C01A H01G 119.6 . .
C00F C01B H01H 109.5 . .
C00F C01B H01I 109.5 . .
C00F C01B H01J 109.5 . .
H01H C01B H01I 109.5 . .
H01H C01B H01J 109.5 . .
H01I C01B H01J 109.5 . .
C015 C01C C01E 118.7(4) . .
C015 C01C C01Z 120.8(5) . .
C01E C01C C01Z 120.5(5) . .
C00G C01D C015 117.4(4) . .
C00G C01D C01H 122.1(3) . .
C015 C01D C01H 120.5(4) . .
C00R C01E H01K 119.2 . .
C01C C01E C00R 121.5(4) . .
C01C C01E H01K 119.2 . .
C00E C01F H01L 107.0 . .
C00E C01F C01L 112.7(3) . .
C00E C01F C01T 112.4(3) . .
C01L C01F H01L 107.0 . .
C01L C01F C01T 110.4(4) . .
C01T C01F H01L 107.0 . .
C018 C01G H01M 119.6 . .
C01P C01G C018 120.8(4) . .
C01P C01G H01M 119.6 . .
C01D C01H H01N 109.5 . .
C01D C01H H01O 109.5 . .
C01D C01H H01P 109.5 . .
H01N C01H H01O 109.5 . .
H01N C01H H01P 109.5 . .
H01O C01H H01P 109.5 . .
C00F C01I H01Q 119.1 . .
C017 C01I C00F 121.8(4) . .
C017 C01I H01Q 119.1 . .
C00M C01J H01R 109.5 . .
C00M C01J H01S 109.5 . .
C00M C01J H01T 109.5 . .
H01R C01J H01S 109.5 . .
H01R C01J H01T 109.5 . .
H01S C01J H01T 109.5 . .
H01U C01K H01V 109.5 . .
H01U C01K H01W 109.5 . .
H01V C01K H01W 109.5 . .
C01O C01K H01U 109.5 . .
C01O C01K H01V 109.5 . .
C01O C01K H01W 109.5 . .
C01F C01L H01X 109.5 . .
C01F C01L H01Y 109.5 . .
C01F C01L H 109.5 . .
H01X C01L H01Y 109.5 . .
H01X C01L H 109.5 . .
H01Y C01L H 109.5 . .
C00T C01M C01A 120.4(4) . .
C00T C01M H01Z 119.8 . .
C01A C01M H01Z 119.8 . .
P5 C3 H3 108.9 . .
C01R C3 P5 107.8(3) . .
C01R C3 H3 108.9 . .
C01R C3 C021 110.8(4) . .
C021 C3 P5 111.4(4) . .
C021 C3 H3 108.9 . .
C00U C01O C01K 112.0(4) . .
C00U C01O H01 108.4 . .
C00U C01O C01Q 110.6(4) . .
C01K C01O H01 108.4 . .
C01K C01O C01Q 109.0(4) . .
C01Q C01O H01 108.4 . .
C01G C01P H0AA 119.8 . .
C01U C01P C01G 120.5(4) . .
C01U C01P H0AA 119.8 . .
C01O C01Q H1AA 109.5 . .
C01O C01Q HA 109.5 . .
C01O C01Q HB 109.5 . .
H1AA C01Q HA 109.5 . .
H1AA C01Q HB 109.5 . .
HA C01Q HB 109.5 . .
C3 C01R H2AA 109.5 . .
C3 C01R HC 109.5 . .
C3 C01R HD 109.5 . .
H2AA C01R HC 109.5 . .
H2AA C01R HD 109.5 . .
HC C01R HD 109.5 . .
C00Q C01S H3AA 109.5 . .
C00Q C01S HE 109.5 . .
C00Q C01S HF 109.5 . .
H3AA C01S HE 109.5 . .
H3AA C01S HF 109.5 . .
HE C01S HF 109.5 . .
C01F C01T H4AA 109.5 . .
C01F C01T HG 109.5 . .
C01F C01T HH 109.5 . .
H4AA C01T HG 109.5 . .
H4AA C01T HH 109.5 . .
HG C01T HH 109.5 . .
C00U C01U H5AA 119.4 . .
C01P C01U C00U 121.2(4) . .
C01P C01U H5AA 119.4 . .
C017 C01V H6AA 109.5 . .
C017 C01V HI 109.5 . .
C017 C01V HJ 109.5 . .
H6AA C01V HI 109.5 . .
H6AA C01V HJ 109.5 . .
HI C01V HJ 109.5 . .
P5 C4 H4 105.5 . .
C022 C4 P5 117.4(3) . .
C022 C4 H4 105.5 . .
C022 C4 C025 112.1(4) . .
C025 C4 P5 109.7(4) . .
C025 C4 H4 105.5 . .
C018 C01X H7AA 105.5 . .
C01Y C01X C018 115.1(4) . .
C01Y C01X H7AA 105.5 . .
C024 C01X C018 115.4(5) . .
C024 C01X H7AA 105.5 . .
C024 C01X C01Y 108.8(4) . .
C01X C01Y H8AA 109.5 . .
C01X C01Y HK 109.5 . .
C01X C01Y HL 109.5 . .
H8AA C01Y HK 109.5 . .
H8AA C01Y HL 109.5 . .
HK C01Y HL 109.5 . .
C01C C01Z H9AA 109.5 . .
C01C C01Z HM 109.5 . .
C01C C01Z HN 109.5 . .
H9AA C01Z HM 109.5 . .
H9AA C01Z HN 109.5 . .
HM C01Z HN 109.5 . .
C00Q C020 H02A 109.5 . .
C00Q C020 H02B 109.5 . .
C00Q C020 H02C 109.5 . .
H02A C020 H02B 109.5 . .
H02A C020 H02C 109.5 . .
H02B C020 H02C 109.5 . .
C3 C021 H02D 109.5 . .
C3 C021 H02E 109.5 . .
C3 C021 H02F 109.5 . .
H02D C021 H02E 109.5 . .
H02D C021 H02F 109.5 . .
H02E C021 H02F 109.5 . .
C4 C022 H02G 109.5 . .
C4 C022 H02H 109.5 . .
C4 C022 H02I 109.5 . .
H02G C022 H02H 109.5 . .
H02G C022 H02I 109.5 . .
H02H C022 H02I 109.5 . .
C023 C023 H02P 108.4 2_767 .
C023 C023 H02Q 108.4 2_767 .
H02P C023 H02Q 107.5 . .
C027 C023 C023 115.5(7) . 2_767
C027 C023 H02P 108.4 . .
C027 C023 H02Q 108.4 . .
C01X C024 H02J 109.5 . .
C01X C024 H02K 109.5 . .
C01X C024 H02L 109.5 . .
H02J C024 H02K 109.5 . .
H02J C024 H02L 109.5 . .
H02K C024 H02L 109.5 . .
C4 C025 H02M 109.5 . .
C4 C025 H02N 109.5 . .
C4 C025 H02O 109.5 . .
H02M C025 H02N 109.5 . .
H02M C025 H02O 109.5 . .
H02N C025 H02O 109.5 . .
H02R C026 H02S 109.5 . .
H02R C026 H02T 109.5 . .
H02S C026 H02T 109.5 . .
C027 C026 H02R 109.5 . .
C027 C026 H02S 109.5 . .
C027 C026 H02T 109.5 . .
C023 C027 C026 113.9(7) . .
C023 C027 H02U 108.8 . .
C023 C027 H02V 108.8 . .
C026 C027 H02U 108.8 . .
C026 C027 H02V 108.8 . .
H02U C027 H02V 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ga1 P1 2.3320(9) .
Ga1 P4 2.4180(10) .
Ga1 N2 1.974(3) .
Ga1 N1 1.992(3) .
Co1 P1 2.3475(11) .
Co1 P4 2.3531(10) .
Co1 P3 2.3056(10) .
Co1 P2 2.3366(10) .
Co1 N4 1.963(3) .
Co1 N3 1.919(3) .
P1 P2 2.1220(13) .
P4 P3 2.1635(13) .
P4 P5 2.2389(13) .
P3 P2 2.1589(15) .
P5 C3 1.871(4) .
P5 C4 1.879(4) .
N2 C00J 1.456(4) .
N2 C00S 1.333(5) .
N4 C00G 1.442(4) .
N4 C2 1.323(4) .
N1 C00M 1.327(5) .
N1 C00O 1.457(4) .
N3 C1 1.335(4) .
N3 C00K 1.438(4) .
C00C C1 1.461(5) .
C00C C00W 1.378(5) .
C00C C011 1.423(5) .
C1 C2 1.422(5) .
C00E C00J 1.404(6) .
C00E C01A 1.403(5) .
C00E C01F 1.524(5) .
C00F C00K 1.404(5) .
C00F C01B 1.499(5) .
C00F C01I 1.408(5) .
C00G C00R 1.391(6) .
C00G C01D 1.405(5) .
C00H C00I 1.385(5) .
C00H C00K 1.397(5) .
C00H C00Y 1.502(5) .
C00I H00I 0.9300 .
C00I C017 1.393(6) .
C00J C00X 1.415(5) .
C00L C2 1.472(5) .
C00L C00P 1.369(5) .
C00L C011 1.433(5) .
C00M C013 1.399(5) .
C00M C01J 1.505(5) .
C00O C00U 1.407(6) .
C00O C018 1.402(5) .
C00P H00P 0.9300 .
C00P C014 1.424(5) .
C00Q H00Q 0.9800 .
C00Q C00X 1.509(6) .
C00Q C01S 1.544(5) .
C00Q C020 1.527(6) .
C00R C019 1.500(6) .
C00R C01E 1.399(6) .
C00S C013 1.403(5) .
C00S C016 1.516(5) .
C00T H00T 0.9300 .
C00T C00X 1.402(5) .
C00T C01M 1.376(6) .
C00U C01O 1.523(6) .
C00U C01U 1.399(6) .
C00V C010 1.416(6) .
C00V C011 1.395(5) .
C00V C012 1.435(6) .
C00W H00W 0.9300 .
C00W C00Z 1.419(5) .
C00Y H00A 0.9600 .
C00Y H00B 0.9600 .
C00Y H00C 0.9600 .
C00Z H00Z 0.9300 .
C00Z C012 1.365(6) .
C010 H010 0.9300 .
C010 C014 1.373(6) .
C012 H012 0.9300 .
C013 H013 0.9300 .
C014 H014 0.9300 .
C015 H015 0.9300 .
C015 C01C 1.375(7) .
C015 C01D 1.406(5) .
C016 H01A 0.9600 .
C016 H01B 0.9600 .
C016 H01C 0.9600 .
C017 C01I 1.386(6) .
C017 C01V 1.512(6) .
C018 C01G 1.398(6) .
C018 C01X 1.517(7) .
C019 H01D 0.9600 .
C019 H01E 0.9600 .
C019 H01F 0.9600 .
C01A H01G 0.9300 .
C01A C01M 1.381(6) .
C01B H01H 0.9600 .
C01B H01I 0.9600 .
C01B H01J 0.9600 .
C01C C01E 1.392(7) .
C01C C01Z 1.513(6) .
C01D C01H 1.500(6) .
C01E H01K 0.9300 .
C01F H01L 0.9800 .
C01F C01L 1.529(6) .
C01F C01T 1.531(6) .
C01G H01M 0.9300 .
C01G C01P 1.385(7) .
C01H H01N 0.9600 .
C01H H01O 0.9600 .
C01H H01P 0.9600 .
C01I H01Q 0.9300 .
C01J H01R 0.9600 .
C01J H01S 0.9600 .
C01J H01T 0.9600 .
C01K H01U 0.9600 .
C01K H01V 0.9600 .
C01K H01W 0.9600 .
C01K C01O 1.537(6) .
C01L H01X 0.9600 .
C01L H01Y 0.9600 .
C01L H 0.9600 .
C01M H01Z 0.9300 .
C3 H3 0.9800 .
C3 C01R 1.529(6) .
C3 C021 1.545(7) .
C01O H01 0.9800 .
C01O C01Q 1.540(6) .
C01P H0AA 0.9300 .
C01P C01U 1.374(7) .
C01Q H1AA 0.9600 .
C01Q HA 0.9600 .
C01Q HB 0.9600 .
C01R H2AA 0.9600 .
C01R HC 0.9600 .
C01R HD 0.9600 .
C01S H3AA 0.9600 .
C01S HE 0.9600 .
C01S HF 0.9600 .
C01T H4AA 0.9600 .
C01T HG 0.9600 .
C01T HH 0.9600 .
C01U H5AA 0.9300 .
C01V H6AA 0.9600 .
C01V HI 0.9600 .
C01V HJ 0.9600 .
C4 H4 0.9800 .
C4 C022 1.515(7) .
C4 C025 1.542(7) .
C01X H7AA 0.9800 .
C01X C01Y 1.502(7) .
C01X C024 1.468(9) .
C01Y H8AA 0.9600 .
C01Y HK 0.9600 .
C01Y HL 0.9600 .
C01Z H9AA 0.9600 .
C01Z HM 0.9600 .
C01Z HN 0.9600 .
C020 H02A 0.9600 .
C020 H02B 0.9600 .
C020 H02C 0.9600 .
C021 H02D 0.9600 .
C021 H02E 0.9600 .
C021 H02F 0.9600 .
C022 H02G 0.9600 .
C022 H02H 0.9600 .
C022 H02I 0.9600 .
C023 C023 1.530(12) 2_767
C023 H02P 0.9700 .
C023 H02Q 0.9700 .
C023 C027 1.481(11) .
C024 H02J 0.9600 .
C024 H02K 0.9600 .
C024 H02L 0.9600 .
C025 H02M 0.9600 .
C025 H02N 0.9600 .
C025 H02O 0.9600 .
C026 H02R 0.9600 .
C026 H02S 0.9600 .
C026 H02T 0.9600 .
C026 C027 1.528(10) .
C027 H02U 0.9700 .
C027 H02V 0.9700 .
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
-7.8059 -0.1297 -1.3946 -0.1566 -1.0041 -0.2622
3.8200 -3.5229 -10.7174 -0.8211 0.4384 -0.3324
1.3193 -8.2810 3.2084 0.0575 0.1915 -0.9859
7.7596 -0.5549 1.2468 0.1307 0.9980 0.1754
0.8353 0.8163 13.3145 0.9801 0.1715 0.1444
-6.9010 0.2412 5.1737 0.3296 -0.8565 -0.1796
0.3865 -7.8849 2.1256 -0.0180 0.0666 -0.9671
5.2250 3.6522 -5.3396 -0.2674 0.6382 0.6117
-1.0576 -3.5132 -11.2369 -0.8917 -0.1873 -0.4846
-0.4186 5.3446 -11.9841 -0.7462 -0.1170 0.6375
4.2477 -8.1417 4.0834 0.1435 0.5698 -0.8758
4.1812 1.2276 -12.3515 -0.8316 0.4724 0.2684
4.8409 -2.9129 -10.7473 -0.8028 0.5682 -0.2246
-1.9396 -2.0696 -10.7635 -0.8320 -0.2990 -0.3318
0.8916 -3.6623 -11.5924 -0.9071 0.0601 -0.4426
-2.3632 5.8565 -10.2202 -0.6216 -0.3572 0.6426
1.4843 4.5110 -12.4874 -0.7877 0.1244 0.5927
0.5881 7.8104 -2.3033 0.0103 0.0571 0.9881
