#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:25:03 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257364 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/74/1557452.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_1557452
loop_
_publ_author_name
'Sharma, Mahendra K.'
'Blomeyer, Sebastian'
'Glodde, Timo'
'Neumann, Beate'
'Stammler, Hans-Georg'
'Hinz, Alexander'
'van Gastel, Maurice'
'Ghadwal, Rajendra S.'
_publ_section_title
;
 Isolation of singlet carbene derived 2-phospha-1,3-butadienes and their
 sequential one-electron oxidation to radical cations and dications
;
_journal_issue                   7
_journal_name_full               'Chemical Science'
_journal_page_first              1975
_journal_page_last               1984
_journal_paper_doi               10.1039/C9SC05598C
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         '2(Cl4 Ga1), C54 H72 N3 P'
_chemical_formula_sum            'C54 H72 Cl8 Ga2 N3 P'
_chemical_formula_weight         1217.15
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-06-26
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2019-08-28 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.13916(17)
_cell_length_b                   18.90210(13)
_cell_length_c                   26.08922(18)
_cell_measurement_reflns_used    108311
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.4020
_cell_measurement_theta_min      2.9260
_cell_volume                     11904.01(14)
_computing_cell_refinement       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_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      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00  33.00   1.00    4.50    --  -38.50  38.00  30.00   92
  2  ω    -92.00  -2.00   1.00    4.50    --  -38.50 125.00  30.00   90
  3  ω   -116.00  -5.00   1.00    4.50    --  -38.50 -19.00-150.00  111
  4  ω    -59.00  33.00   1.00    4.50    --  -38.50  38.00 -60.00   92
  5  ω    -64.00  30.00   1.00    4.50    --  -38.50  57.00-150.00   94
  6  ω     13.00 114.00   1.00    4.50    --   42.89  77.00 -90.00  101
  7  ω     18.00 111.00   1.00    4.50    --   42.89  57.00  60.00   93
  8  ω     13.00 114.00   1.00    4.50    --   42.89  77.00  90.00  101
  9  ω     22.00 114.00   1.00    4.50    --   42.89  38.00 -60.00   92
 10  ω     13.00 114.00   1.00    4.50    --   42.89  77.00-150.00  101
 11  ω     22.00 114.00   1.00    4.50    --   42.89  38.00  60.00   92
 12  ω     13.00 114.00   1.00    4.50    --   42.89  77.00 -30.00  101
 13  ω     13.00 114.00   1.00    4.50    --   42.89  77.00  30.00  101
 14  ω     13.00 114.00   1.00    4.50    --   42.89  77.00 150.00  101
 15  ω     23.00  97.00   1.00    4.50    --   42.89-125.00 -60.00   74
 16  ω     82.00 178.00   1.00   17.50    --  111.00  74.00   8.40   96
 17  ω     83.00 178.00   1.00   17.50    --  111.00  70.00 125.09   95
 18  ω     84.00 178.00   1.00   17.50    --  111.00  64.00 110.32   94
 19  ω     83.00 178.00   1.00   17.50    --  111.00  69.00  -2.26   95
 20  ω     41.00 118.00   1.00   17.50    --  111.00-125.00   0.00   77
 21  ω     84.00 178.00   1.00   17.50    --  111.00  65.00 146.61   94
 22  ω     81.00 178.00   1.00   17.50    --  111.00  77.00  30.00   97
 23  ω     85.00 178.00   1.00   17.50    --  111.00  61.00   0.00   93
 24  ω     81.00 178.00   1.00   17.50    --  111.00  77.00-120.00   97
 25  ω     41.00 118.00   1.00   17.50    --  111.00-125.00  60.00   77
 26  ω     31.00 110.00   1.00   17.50    --  111.00 -94.00  60.00   79
 27  ω     81.00 178.00   1.00   17.50    --  111.00  77.00 -30.00   97
 28  ω     83.00 178.00   1.00   17.50    --  111.00  67.00  91.75   95
 29  ω     87.00 178.00   1.00   17.50    --  111.00  51.00  78.52   91
 30  ω     40.00 141.00   1.00   17.50    --  111.00 -77.00  90.00  101
 31  ω     81.00 178.00   1.00   17.50    --  111.00  77.00  60.00   97
 32  ω     85.00 178.00   1.00   17.50    --  111.00  61.00-150.00   93
 33  ω     81.00 178.00   1.00   17.50    --  111.00  77.00 150.00   97
 34  ω     84.00 116.00   1.00   17.50    --  111.00  65.00 -59.94   32
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0240441000
_diffrn_orient_matrix_UB_12      -0.0183275000
_diffrn_orient_matrix_UB_13      0.0530738000
_diffrn_orient_matrix_UB_21      -0.0267311000
_diffrn_orient_matrix_UB_22      -0.0738777000
_diffrn_orient_matrix_UB_23      -0.0030308000
_diffrn_orient_matrix_UB_31      0.0527079000
_diffrn_orient_matrix_UB_32      -0.0291312000
_diffrn_orient_matrix_UB_33      -0.0257460000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            220917
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.871
_diffrn_reflns_theta_min         3.388
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.946
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.436
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_description       irregular
_exptl_crystal_F_000             5040
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.167
_refine_diff_density_max         2.495
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         12495
_refine_ls_number_restraints     95
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0476
_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)+(0.0616P)²+22.7445P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1251
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11792
_reflns_number_total             12495
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc05598c2.cif
_cod_data_source_block           compound8
_cod_depositor_comments
'Adding full bibliography for 1557449--1557455.cif.'
_cod_original_cell_volume        11904.01(15)
_cod_database_code               1557452
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C54 H72 Cl8 Ga2 N3 P'
_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.
;
_diffrn_oxdiff_digest_frames
;
019273a6e4b4457d42a2e5b88a3944337b032597384
;
_diffrn_oxdiff_digest_hkl
;
010d96ab57956881693c726fcba756e7001dd8
;
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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. Restrained distances
 Ga1B-Cl1 \\sim Ga1A-Cl1 \\sim Ga1C-Cl1 \\sim Ga1B-Cl4B \\sim Ga1A-Cl4A \\sim
Ga1C-Cl4C \\sim Ga1C-
 Cl2C \\sim Ga1A-Cl2A \\sim Ga1B-Cl2B \\sim Ga1C-Cl3C \\sim Ga1A-Cl3A \\sim
Ga1B-Cl3B
 with sigma of 0.02
 Ga2B-Cl8B \\sim Ga2A-Cl8A \\sim Ga2A-Cl5 \\sim Ga2B-Cl5 \\sim Ga2B-Cl6B \\sim
Ga2A-Cl6A \\sim Ga2B-
 Cl7B \\sim Ga2A-Cl7A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Ga1C) = Uanis(Ga1A) = Uanis(Ga1B)
Uanis(Cl2C) = Uanis(Cl2A) = Uanis(Cl2B)
Uanis(Cl3C) = Uanis(Cl3A) = Uanis(Cl3B)
Uanis(Cl4A) = Uanis(Cl4C) = Uanis(Cl4B)
Uanis(Cl6B) = Uanis(Cl6A)
Uanis(Cl7A) = Uanis(Cl7B)
Uanis(Cl8B) = Uanis(Cl8A)
Uanis(Ga2A) = Uanis(Ga2B)
4. Others
 1*[Sof(Ga1A)+Sof(Cl2A)+Sof(Cl3A)+Sof(Cl4A)]+1*[Sof(Ga1B)+Sof(Cl2B)+Sof(Cl3B)+
 Sof(Cl4B)]+1*[Sof(Ga1C)+Sof(Cl2C)+Sof(Cl3C)+Sof(Cl4C)]=1 with esd of 0
 Sof(Ga1A)=Sof(Cl2A)=Sof(Cl3A)=Sof(Cl4A)=FVAR(1)
 Sof(Ga1B)=Sof(Cl2B)=Sof(Cl3B)=Sof(Cl4B)=FVAR(2)
 Sof(Ga1C)=Sof(Cl2C)=Sof(Cl3C)=Sof(Cl4C)=FVAR(3)
 Sof(Ga2B)=Sof(Cl6B)=Sof(Cl7B)=Sof(Cl8B)=1-FVAR(4)
 Sof(Ga2A)=Sof(Cl6A)=Sof(Cl7A)=Sof(Cl8A)=FVAR(4)
5.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25), C49(H49), C52(H52)
5.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20),
 C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C45(H45), C46(H46), C47(H47)
5.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C53(H53A,H53B,
 H53C), C54(H54A,H54B,H54C)
;
_olex2_date_sample_data_collection 2019-06-24
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.643
_oxdiff_exptl_absorpt_empirical_full_min 0.444
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1A Ga 0.79209(4) 0.49362(5) 0.64289(4) 0.0262(2) Uani 0.7645(19) 1 d D . P A
1
Ga1B Ga 0.7965(3) 0.4787(4) 0.6425(3) 0.0262(2) Uani 0.1270(18) 1 d D . P A 2
Ga1C Ga 0.79701(13) 0.5298(2) 0.64638(13) 0.0262(2) Uani 0.1085(9) 1 d D . P A
3
Cl1 Cl 0.87531(3) 0.52350(4) 0.61683(3) 0.04013(16) Uani 1 1 d D . . . .
Cl2A Cl 0.76324(5) 0.56567(8) 0.70068(5) 0.0646(4) Uani 0.7645(19) 1 d D . P A
1
Cl2B Cl 0.7858(3) 0.5236(6) 0.7173(3) 0.0646(4) Uani 0.1270(18) 1 d D . P A 2
Cl2C Cl 0.7749(3) 0.6280(5) 0.6726(3) 0.0646(4) Uani 0.1085(9) 1 d D . P A 3
Cl3A Cl 0.79513(5) 0.38640(9) 0.67499(7) 0.0601(5) Uani 0.7645(19) 1 d D . P A
1
Cl3B Cl 0.7990(4) 0.3685(5) 0.6544(5) 0.0601(5) Uani 0.1270(18) 1 d D . P A 2
Cl3C Cl 0.8016(3) 0.4382(5) 0.6983(4) 0.0601(5) Uani 0.1085(9) 1 d D . P A 3
Cl4A Cl 0.73392(8) 0.49536(19) 0.57999(11) 0.0422(5) Uani 0.7645(19) 1 d D . P
A 1
Cl4B Cl 0.7444(7) 0.4913(13) 0.5771(8) 0.0422(5) Uani 0.1270(18) 1 d D . P A 2
Cl4C Cl 0.7283(4) 0.4934(5) 0.6019(3) 0.0422(5) Uani 0.1085(9) 1 d D . P A 3
Ga2A Ga 0.41432(3) 0.34879(4) 0.63097(2) 0.02445(12) Uani 0.917(2) 1 d D . P B
1
Ga2B Ga 0.4041(3) 0.3535(5) 0.6241(3) 0.02445(12) Uani 0.083(2) 1 d D . P B 2
Cl5 Cl 0.45729(4) 0.43818(4) 0.59770(3) 0.0484(2) Uani 1 1 d D . . . .
Cl6A Cl 0.36493(4) 0.29680(9) 0.57281(4) 0.0638(4) Uani 0.917(2) 1 d D . P B 1
Cl6B Cl 0.3490(5) 0.3444(10) 0.5619(4) 0.0638(4) Uani 0.083(2) 1 d D . P B 2
Cl7A Cl 0.47690(5) 0.27525(6) 0.65866(4) 0.0515(3) Uani 0.917(2) 1 d D . P B 1
Cl7B Cl 0.4527(5) 0.2589(6) 0.6409(5) 0.0515(3) Uani 0.083(2) 1 d D . P B 2
Cl8A Cl 0.36174(4) 0.38621(6) 0.69273(3) 0.0309(2) Uani 0.917(2) 1 d D . P B 1
Cl8B Cl 0.3507(6) 0.3935(8) 0.6830(5) 0.0309(2) Uani 0.083(2) 1 d D . P B 2
P1 P 0.39173(2) 0.78401(3) 0.60953(2) 0.01625(11) Uani 1 1 d . . . . .
N1 N 0.46904(7) 0.87812(9) 0.68849(7) 0.0158(3) Uani 1 1 d . . . . .
N2 N 0.53300(7) 0.79975(9) 0.67296(7) 0.0144(3) Uani 1 1 d . . . . .
N3 N 0.32295(7) 0.68771(10) 0.56485(8) 0.0197(4) Uani 1 1 d . . . . .
C1 C 0.47770(8) 0.81174(11) 0.67102(8) 0.0139(4) Uani 1 1 d . . . . .
C2 C 0.51926(9) 0.90725(12) 0.70253(9) 0.0219(4) Uani 1 1 d . . . . .
H2 H 0.524767 0.952048 0.716368 0.026 Uiso 1 1 calc R . . . .
C3 C 0.55907(9) 0.85859(12) 0.69246(9) 0.0198(4) Uani 1 1 d . . . . .
H3 H 0.596932 0.863994 0.697742 0.024 Uiso 1 1 calc R . . . .
C4 C 0.41709(9) 0.91733(11) 0.68799(8) 0.0171(4) Uani 1 1 d . . . . .
C5 C 0.38199(10) 0.91293(11) 0.73070(9) 0.0194(4) Uani 1 1 d . . . . .
C6 C 0.33132(10) 0.94798(13) 0.72710(9) 0.0236(5) Uani 1 1 d . . . . .
H6 H 0.306277 0.945194 0.754116 0.028 Uiso 1 1 calc R . . . .
C7 C 0.31770(10) 0.98692(13) 0.68385(10) 0.0256(5) Uani 1 1 d . . . . .
H7 H 0.283199 1.008628 0.681693 0.031 Uiso 1 1 calc R . . . .
C8 C 0.35506(10) 0.99378(13) 0.64380(9) 0.0240(5) Uani 1 1 d . . . . .
H8 H 0.345871 1.021782 0.615748 0.029 Uiso 1 1 calc R . . . .
C9 C 0.40623(9) 0.95939(12) 0.64483(9) 0.0191(4) Uani 1 1 d . . . . .
C10 C 0.39787(10) 0.87628(12) 0.78029(9) 0.0232(5) Uani 1 1 d . . . . .
H10 H 0.432725 0.850895 0.774563 0.028 Uiso 1 1 calc R . . . .
C11 C 0.40760(15) 0.93143(16) 0.82238(11) 0.0401(7) Uani 1 1 d . . . . .
H11A H 0.419659 0.908144 0.853117 0.060 Uiso 1 1 calc GR . . . .
H11B H 0.373733 0.956423 0.829003 0.060 Uiso 1 1 calc GR . . . .
H11C H 0.435515 0.964264 0.811378 0.060 Uiso 1 1 calc GR . . . .
C12 C 0.35438(12) 0.82266(15) 0.79784(11) 0.0334(6) Uani 1 1 d . . . . .
H12A H 0.347609 0.789234 0.770853 0.050 Uiso 1 1 calc GR . . . .
H12B H 0.320585 0.846931 0.806039 0.050 Uiso 1 1 calc GR . . . .
H12C H 0.367637 0.798161 0.827646 0.050 Uiso 1 1 calc GR . . . .
C13 C 0.44882(10) 0.97311(12) 0.60268(9) 0.0229(5) Uani 1 1 d . . . . .
H13 H 0.478760 0.938569 0.606825 0.028 Uiso 1 1 calc R . . . .
C14 C 0.47381(11) 1.04694(14) 0.60948(11) 0.0315(5) Uani 1 1 d . . . . .
H14A H 0.489065 1.051147 0.643322 0.047 Uiso 1 1 calc GR . . . .
H14B H 0.445476 1.081979 0.604785 0.047 Uiso 1 1 calc GR . . . .
H14C H 0.502579 1.053991 0.584585 0.047 Uiso 1 1 calc GR . . . .
C15 C 0.42575(12) 0.96498(14) 0.54837(10) 0.0308(5) Uani 1 1 d . . . . .
H15A H 0.411628 0.917890 0.543961 0.046 Uiso 1 1 calc GR . . . .
H15B H 0.454731 0.973420 0.523924 0.046 Uiso 1 1 calc GR . . . .
H15C H 0.396424 0.998513 0.543151 0.046 Uiso 1 1 calc GR . . . .
C16 C 0.56151(8) 0.74215(11) 0.64670(8) 0.0157(4) Uani 1 1 d . . . . .
C17 C 0.58436(9) 0.68660(11) 0.67505(9) 0.0177(4) Uani 1 1 d . . . . .
C18 C 0.61074(9) 0.63309(12) 0.64746(9) 0.0213(4) Uani 1 1 d . . . . .
H18 H 0.626321 0.595138 0.664979 0.026 Uiso 1 1 calc R . . . .
C19 C 0.61417(9) 0.63537(12) 0.59452(9) 0.0223(5) Uani 1 1 d . . . . .
H19 H 0.630587 0.598181 0.576803 0.027 Uiso 1 1 calc R . . . .
C20 C 0.59323(9) 0.69287(13) 0.56778(9) 0.0222(5) Uani 1 1 d . . . . .
H20 H 0.596676 0.694385 0.532292 0.027 Uiso 1 1 calc R . . . .
C21 C 0.56709(9) 0.74843(12) 0.59326(9) 0.0183(4) Uani 1 1 d . . . . .
C22 C 0.58493(10) 0.68501(13) 0.73315(9) 0.0229(5) Uani 1 1 d . . . . .
H22 H 0.557719 0.719331 0.745742 0.027 Uiso 1 1 calc R . . . .
C23 C 0.64236(11) 0.70705(15) 0.75248(11) 0.0337(6) Uani 1 1 d . . . . .
H23A H 0.669517 0.673770 0.740598 0.051 Uiso 1 1 calc GR . . . .
H23B H 0.642356 0.707865 0.789269 0.051 Uiso 1 1 calc GR . . . .
H23C H 0.651164 0.753315 0.739672 0.051 Uiso 1 1 calc GR . . . .
C24 C 0.56988(12) 0.61211(14) 0.75435(11) 0.0323(6) Uani 1 1 d . . . . .
H24A H 0.536439 0.595730 0.738360 0.049 Uiso 1 1 calc GR . . . .
H24B H 0.564372 0.615331 0.790715 0.049 Uiso 1 1 calc GR . . . .
H24C H 0.599389 0.579480 0.747284 0.049 Uiso 1 1 calc GR . . . .
C25 C 0.55128(10) 0.81440(13) 0.56337(9) 0.0235(5) Uani 1 1 d . . . . .
H25 H 0.530928 0.845943 0.586479 0.028 Uiso 1 1 calc R . . . .
C26 C 0.60441(13) 0.85266(16) 0.54636(13) 0.0395(7) Uani 1 1 d . . . . .
H26A H 0.628615 0.858319 0.575268 0.059 Uiso 1 1 calc GR . . . .
H26B H 0.595059 0.898318 0.532761 0.059 Uiso 1 1 calc GR . . . .
H26C H 0.622723 0.825236 0.520437 0.059 Uiso 1 1 calc GR . . . .
C27 C 0.51485(11) 0.79975(15) 0.51715(10) 0.0324(6) Uani 1 1 d . . . . .
H27A H 0.534725 0.770888 0.493099 0.049 Uiso 1 1 calc GR . . . .
H27B H 0.504838 0.843675 0.501160 0.049 Uiso 1 1 calc GR . . . .
H27C H 0.481944 0.775440 0.527954 0.049 Uiso 1 1 calc GR . . . .
C28 C 0.43525(8) 0.75877(11) 0.65695(8) 0.0145(4) Uani 1 1 d . . . . .
C29 C 0.43544(9) 0.69267(11) 0.68726(9) 0.0171(4) Uani 1 1 d . . . . .
C30 C 0.43960(10) 0.69642(12) 0.74082(9) 0.0217(4) Uani 1 1 d . . . . .
H30 H 0.449717 0.738726 0.756422 0.026 Uiso 1 1 calc R . . . .
C31 C 0.42867(11) 0.63724(14) 0.77061(10) 0.0290(5) Uani 1 1 d . . . . .
H31 H 0.429643 0.640451 0.806173 0.035 Uiso 1 1 calc R . . . .
C32 C 0.41634(11) 0.57346(14) 0.74729(11) 0.0313(6) Uani 1 1 d . . . . .
H32 H 0.407234 0.534398 0.767257 0.038 Uiso 1 1 calc R . . . .
C33 C 0.41744(10) 0.56735(13) 0.69439(11) 0.0288(5) Uani 1 1 d . . . . .
H33 H 0.412238 0.523446 0.679033 0.035 Uiso 1 1 calc R . . . .
C34 C 0.42636(9) 0.62715(12) 0.66422(10) 0.0219(4) Uani 1 1 d . . . . .
H34 H 0.426261 0.623322 0.628684 0.026 Uiso 1 1 calc R . . . .
C35 C 0.33506(9) 0.71697(11) 0.60830(9) 0.0183(4) Uani 1 1 d . . . . .
C36 C 0.28802(9) 0.70914(13) 0.64744(10) 0.0233(5) Uani 1 1 d . . . . .
C37 C 0.24353(10) 0.67114(14) 0.61495(11) 0.0278(5) Uani 1 1 d . . . . .
H37A H 0.225353 0.634857 0.635165 0.033 Uiso 1 1 calc R . . . .
H37B H 0.215747 0.704712 0.603544 0.033 Uiso 1 1 calc R . . . .
C38 C 0.27253(10) 0.63789(13) 0.56885(11) 0.0265(5) Uani 1 1 d . . . . .
C39 C 0.26961(10) 0.78515(14) 0.66134(11) 0.0287(5) Uani 1 1 d . . . . .
H39A H 0.298312 0.807958 0.680731 0.043 Uiso 1 1 calc GR . . . .
H39B H 0.236325 0.783238 0.681428 0.043 Uiso 1 1 calc GR . . . .
H39C H 0.262784 0.811428 0.630494 0.043 Uiso 1 1 calc GR . . . .
C40 C 0.30075(10) 0.66850(15) 0.69655(10) 0.0299(5) Uani 1 1 d . . . . .
H40A H 0.310578 0.620663 0.688187 0.045 Uiso 1 1 calc GR . . . .
H40B H 0.268649 0.668489 0.718269 0.045 Uiso 1 1 calc GR . . . .
H40C H 0.331040 0.690779 0.714102 0.045 Uiso 1 1 calc GR . . . .
C41 C 0.23856(11) 0.63847(16) 0.51990(12) 0.0363(6) Uani 1 1 d . . . . .
H41A H 0.222515 0.684480 0.515141 0.054 Uiso 1 1 calc GR . . . .
H41B H 0.209614 0.603800 0.522303 0.054 Uiso 1 1 calc GR . . . .
H41C H 0.262051 0.627508 0.491293 0.054 Uiso 1 1 calc GR . . . .
C42 C 0.29333(10) 0.56289(13) 0.57997(12) 0.0309(6) Uani 1 1 d . . . . .
H42A H 0.311987 0.544647 0.550284 0.046 Uiso 1 1 calc GR . . . .
H42B H 0.262462 0.532963 0.588221 0.046 Uiso 1 1 calc GR . . . .
H42C H 0.318589 0.564045 0.608385 0.046 Uiso 1 1 calc GR . . . .
C43 C 0.35020(9) 0.70837(12) 0.51671(9) 0.0215(4) Uani 1 1 d . . . . .
C44 C 0.39429(10) 0.66891(13) 0.49652(9) 0.0230(5) Uani 1 1 d . . . . .
C45 C 0.42010(11) 0.69479(15) 0.45237(10) 0.0303(5) Uani 1 1 d . . . . .
H45 H 0.449073 0.669414 0.437744 0.036 Uiso 1 1 calc R . . . .
C46 C 0.40315(12) 0.75769(16) 0.43010(10) 0.0349(6) Uani 1 1 d . . . . .
H46 H 0.421721 0.775160 0.401549 0.042 Uiso 1 1 calc R . . . .
C47 C 0.35867(12) 0.79459(15) 0.45018(11) 0.0345(6) Uani 1 1 d . . . . .
H47 H 0.347537 0.836430 0.434508 0.041 Uiso 1 1 calc R . . . .
C48 C 0.33015(10) 0.77082(13) 0.49320(10) 0.0263(5) Uani 1 1 d . . . . .
C49 C 0.41550(9) 0.60045(12) 0.51966(9) 0.0225(5) Uani 1 1 d . . . . .
H49 H 0.394676 0.591335 0.551218 0.027 Uiso 1 1 calc R . . . .
C50 C 0.47697(10) 0.60633(14) 0.53354(10) 0.0258(5) Uani 1 1 d . . . . .
H50A H 0.498322 0.613271 0.502904 0.039 Uiso 1 1 calc GR . . . .
H50B H 0.488752 0.563648 0.550230 0.039 Uiso 1 1 calc GR . . . .
H50C H 0.482362 0.645773 0.556178 0.039 Uiso 1 1 calc GR . . . .
C51 C 0.40542(11) 0.53863(14) 0.48284(11) 0.0309(5) Uani 1 1 d . . . . .
H51A H 0.366921 0.537080 0.473666 0.046 Uiso 1 1 calc GR . . . .
H51B H 0.415609 0.495083 0.499267 0.046 Uiso 1 1 calc GR . . . .
H51C H 0.427396 0.544976 0.452523 0.046 Uiso 1 1 calc GR . . . .
C52 C 0.27842(11) 0.81050(14) 0.51046(12) 0.0333(6) Uani 1 1 d . . . . .
H52 H 0.261297 0.783968 0.538578 0.040 Uiso 1 1 calc R . . . .
C53 C 0.29107(13) 0.88553(15) 0.52950(14) 0.0408(7) Uani 1 1 d . . . . .
H53A H 0.315268 0.883097 0.558644 0.061 Uiso 1 1 calc GR . . . .
H53B H 0.257158 0.908504 0.539126 0.061 Uiso 1 1 calc GR . . . .
H53C H 0.308691 0.911972 0.502645 0.061 Uiso 1 1 calc GR . . . .
C54 C 0.23686(13) 0.81432(17) 0.46591(14) 0.0473(8) Uani 1 1 d . . . . .
H54A H 0.251838 0.843250 0.439027 0.071 Uiso 1 1 calc GR . . . .
H54B H 0.202738 0.834557 0.477849 0.071 Uiso 1 1 calc GR . . . .
H54C H 0.230036 0.767554 0.453027 0.071 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'
Cl Cl 0.3639 0.7018 '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
2 -2 5 0.0837
-2 2 -5 0.0837
5 1 -1 0.0761
-4 5 5 0.1456
-5 -1 1 0.1134
-2 -5 -2 0.1345
1 -2 -5 0.1730
-5 -1 -5 0.1157
0 1 -5 0.1078
-1 -1 5 0.1138
-4 -4 5 0.0887
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2A Ga1A Cl1 110.55(6) . . ?
Cl2A Ga1A Cl3A 109.19(8) . . ?
Cl2A Ga1A Cl4A 108.23(8) . . ?
Cl3A Ga1A Cl1 108.98(5) . . ?
Cl4A Ga1A Cl1 110.84(9) . . ?
Cl4A Ga1A Cl3A 109.01(12) . . ?
Cl2B Ga1B Cl1 103.3(4) . . ?
Cl3B Ga1B Cl1 113.8(4) . . ?
Cl3B Ga1B Cl2B 105.1(6) . . ?
Cl3B Ga1B Cl4B 104.3(8) . . ?
Cl4B Ga1B Cl1 103.0(7) . . ?
Cl4B Ga1B Cl2B 127.8(7) . . ?
Cl1 Ga1C Cl2C 114.8(3) . . ?
Cl1 Ga1C Cl3C 98.0(2) . . ?
Cl1 Ga1C Cl4C 119.6(3) . . ?
Cl2C Ga1C Cl3C 121.3(5) . . ?
Cl2C Ga1C Cl4C 105.7(4) . . ?
Cl4C Ga1C Cl3C 96.9(4) . . ?
Cl5 Ga2A Cl6A 109.70(5) . . ?
Cl5 Ga2A Cl7A 107.41(4) . . ?
Cl5 Ga2A Cl8A 108.89(5) . . ?
Cl6A Ga2A Cl7A 108.95(6) . . ?
Cl6A Ga2A Cl8A 110.26(4) . . ?
Cl8A Ga2A Cl7A 111.58(4) . . ?
Cl5 Ga2B Cl7B 110.5(5) . . ?
Cl6B Ga2B Cl5 101.0(5) . . ?
Cl6B Ga2B Cl7B 115.3(8) . . ?
Cl6B Ga2B Cl8B 101.6(6) . . ?
Cl8B Ga2B Cl5 108.9(6) . . ?
Cl8B Ga2B Cl7B 117.9(6) . . ?
C28 P1 C35 106.05(10) . . ?
C1 N1 C2 108.91(18) . . ?
C1 N1 C4 127.06(18) . . ?
C2 N1 C4 123.72(18) . . ?
C1 N2 C3 109.23(18) . . ?
C1 N2 C16 124.88(18) . . ?
C3 N2 C16 124.15(18) . . ?
C35 N3 C38 112.3(2) . . ?
C35 N3 C43 122.23(19) . . ?
C43 N3 C38 124.95(19) . . ?
N1 C1 N2 107.16(18) . . ?
N1 C1 C28 127.25(18) . . ?
N2 C1 C28 125.36(18) . . ?
N1 C2 H2 126.3 . . ?
C3 C2 N1 107.47(19) . . ?
C3 C2 H2 126.3 . . ?
N2 C3 H3 126.4 . . ?
C2 C3 N2 107.22(19) . . ?
C2 C3 H3 126.4 . . ?
C5 C4 N1 118.88(19) . . ?
C5 C4 C9 123.9(2) . . ?
C9 C4 N1 117.15(19) . . ?
C4 C5 C10 123.5(2) . . ?
C6 C5 C4 116.6(2) . . ?
C6 C5 C10 119.7(2) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.0(2) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.6(2) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.2(2) . . ?
C9 C8 H8 119.4 . . ?
C4 C9 C13 123.2(2) . . ?
C8 C9 C4 116.4(2) . . ?
C8 C9 C13 120.2(2) . . ?
C5 C10 H10 108.1 . . ?
C5 C10 C11 109.8(2) . . ?
C5 C10 C12 112.6(2) . . ?
C11 C10 H10 108.1 . . ?
C12 C10 H10 108.1 . . ?
C12 C10 C11 110.0(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 107.7 . . ?
C9 C13 C14 109.7(2) . . ?
C9 C13 C15 113.9(2) . . ?
C14 C13 H13 107.7 . . ?
C15 C13 H13 107.7 . . ?
C15 C13 C14 110.0(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N2 119.89(19) . . ?
C17 C16 C21 123.4(2) . . ?
C21 C16 N2 116.61(18) . . ?
C16 C17 C22 123.2(2) . . ?
C18 C17 C16 116.9(2) . . ?
C18 C17 C22 119.8(2) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.3(2) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.3(2) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.0(2) . . ?
C21 C20 H20 119.5 . . ?
C16 C21 C25 123.7(2) . . ?
C20 C21 C16 116.9(2) . . ?
C20 C21 C25 119.2(2) . . ?
C17 C22 H22 108.4 . . ?
C17 C22 C23 109.4(2) . . ?
C17 C22 C24 112.2(2) . . ?
C23 C22 H22 108.4 . . ?
C24 C22 H22 108.4 . . ?
C24 C22 C23 109.9(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 108.0 . . ?
C21 C25 C26 108.9(2) . . ?
C26 C25 H25 108.0 . . ?
C27 C25 C21 113.8(2) . . ?
C27 C25 H25 108.0 . . ?
C27 C25 C26 109.9(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C1 C28 P1 114.89(15) . . ?
C29 C28 P1 129.15(16) . . ?
C29 C28 C1 115.93(18) . . ?
C30 C29 C28 119.4(2) . . ?
C34 C29 C28 121.3(2) . . ?
C34 C29 C30 119.1(2) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.3(2) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.8(2) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.5(2) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.9(2) . . ?
C34 C33 H33 120.1 . . ?
C29 C34 C33 120.1(2) . . ?
C29 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
N3 C35 P1 118.09(17) . . ?
N3 C35 C36 111.99(19) . . ?
C36 C35 P1 126.65(17) . . ?
C35 C36 C37 101.2(2) . . ?
C35 C36 C39 106.19(19) . . ?
C37 C36 C39 111.1(2) . . ?
C40 C36 C35 117.29(19) . . ?
C40 C36 C37 111.5(2) . . ?
C40 C36 C39 109.2(2) . . ?
C36 C37 H37A 110.2 . . ?
C36 C37 H37B 110.2 . . ?
H37A C37 H37B 108.5 . . ?
C38 C37 C36 107.74(19) . . ?
C38 C37 H37A 110.2 . . ?
C38 C37 H37B 110.2 . . ?
C37 C38 N3 99.43(18) . . ?
C37 C38 C42 112.5(2) . . ?
C41 C38 N3 111.4(2) . . ?
C41 C38 C37 114.3(2) . . ?
C41 C38 C42 110.1(2) . . ?
C42 C38 N3 108.62(18) . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 N3 121.3(2) . . ?
C44 C43 C48 122.7(2) . . ?
C48 C43 N3 116.0(2) . . ?
C43 C44 C49 124.1(2) . . ?
C45 C44 C43 117.5(2) . . ?
C45 C44 C49 118.4(2) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 121.0(3) . . ?
C46 C45 H45 119.5 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.2(3) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 119.1 . . ?
C46 C47 C48 121.8(2) . . ?
C48 C47 H47 119.1 . . ?
C43 C48 C52 124.2(2) . . ?
C47 C48 C43 116.7(2) . . ?
C47 C48 C52 119.0(2) . . ?
C44 C49 H49 108.1 . . ?
C44 C49 C50 111.0(2) . . ?
C44 C49 C51 110.3(2) . . ?
C50 C49 H49 108.1 . . ?
C50 C49 C51 111.0(2) . . ?
C51 C49 H49 108.1 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 H52 108.3 . . ?
C48 C52 C53 112.8(2) . . ?
C48 C52 C54 109.5(3) . . ?
C53 C52 H52 108.3 . . ?
C53 C52 C54 109.4(2) . . ?
C54 C52 H52 108.3 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1A Cl1 2.1948(13) . ?
Ga1A Cl2A 2.1476(13) . ?
Ga1A Cl3A 2.1940(15) . ?
Ga1A Cl4A 2.160(2) . ?
Ga1B Cl1 2.188(8) . ?
Ga1B Cl2B 2.143(9) . ?
Ga1B Cl3B 2.107(10) . ?
Ga1B Cl4B 2.131(13) . ?
Ga1C Cl1 2.045(3) . ?
Ga1C Cl2C 2.049(8) . ?
Ga1C Cl3C 2.201(7) . ?
Ga1C Cl4C 2.138(8) . ?
Ga2A Cl5 2.1643(9) . ?
Ga2A Cl6A 2.1655(10) . ?
Ga2A Cl7A 2.1762(10) . ?
Ga2A Cl8A 2.1698(10) . ?
Ga2B Cl5 2.164(8) . ?
Ga2B Cl6B 2.105(10) . ?
Ga2B Cl7B 2.184(10) . ?
Ga2B Cl8B 2.143(12) . ?
P1 C28 1.692(2) . ?
P1 C35 1.865(2) . ?
N1 C1 1.351(3) . ?
N1 C2 1.381(3) . ?
N1 C4 1.457(3) . ?
N2 C1 1.355(3) . ?
N2 C3 1.375(3) . ?
N2 C16 1.459(3) . ?
N3 C35 1.295(3) . ?
N3 C38 1.542(3) . ?
N3 C43 1.471(3) . ?
C1 C28 1.479(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.356(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.402(3) . ?
C4 C9 1.403(3) . ?
C5 C6 1.394(3) . ?
C5 C10 1.517(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.387(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.386(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.396(3) . ?
C9 C13 1.527(3) . ?
C10 H10 0.9800 . ?
C10 C11 1.532(4) . ?
C10 C12 1.529(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9800 . ?
C13 C14 1.531(3) . ?
C13 C15 1.530(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.398(3) . ?
C16 C21 1.406(3) . ?
C17 C18 1.395(3) . ?
C17 C22 1.516(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.384(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.387(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.394(3) . ?
C21 C25 1.520(3) . ?
C22 H22 0.9800 . ?
C22 C23 1.533(3) . ?
C22 C24 1.529(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25 0.9800 . ?
C25 C26 1.538(4) . ?
C25 C27 1.518(4) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.479(3) . ?
C29 C30 1.403(3) . ?
C29 C34 1.394(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.387(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.383(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.385(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.394(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.534(3) . ?
C36 C37 1.545(3) . ?
C36 C39 1.547(3) . ?
C36 C40 1.525(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.527(4) . ?
C38 C41 1.518(4) . ?
C38 C42 1.532(3) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.402(3) . ?
C43 C48 1.415(3) . ?
C44 C45 1.398(4) . ?
C44 C49 1.517(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.385(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.383(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.391(4) . ?
C48 C52 1.525(4) . ?
C49 H49 0.9800 . ?
C49 C50 1.531(3) . ?
C49 C51 1.532(3) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52 0.9800 . ?
C52 C53 1.533(4) . ?
C52 C54 1.537(4) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C28 C29 C30 -131.6(2) . . . . ?
P1 C28 C29 C34 42.3(3) . . . . ?
P1 C35 C36 C37 156.03(17) . . . . ?
P1 C35 C36 C39 39.9(3) . . . . ?
P1 C35 C36 C40 -82.4(3) . . . . ?
N1 C1 C28 P1 59.6(3) . . . . ?
N1 C1 C28 C29 -118.4(2) . . . . ?
N1 C2 C3 N2 -0.8(3) . . . . ?
N1 C4 C5 C6 -176.3(2) . . . . ?
N1 C4 C5 C10 7.3(3) . . . . ?
N1 C4 C9 C8 176.9(2) . . . . ?
N1 C4 C9 C13 -8.2(3) . . . . ?
N2 C1 C28 P1 -126.77(19) . . . . ?
N2 C1 C28 C29 55.3(3) . . . . ?
N2 C16 C17 C18 179.63(19) . . . . ?
N2 C16 C17 C22 -4.6(3) . . . . ?
N2 C16 C21 C20 -178.66(19) . . . . ?
N2 C16 C21 C25 7.2(3) . . . . ?
N3 C35 C36 C37 -2.9(2) . . . . ?
N3 C35 C36 C39 -119.1(2) . . . . ?
N3 C35 C36 C40 118.6(2) . . . . ?
N3 C43 C44 C45 -176.0(2) . . . . ?
N3 C43 C44 C49 3.9(3) . . . . ?
N3 C43 C48 C47 174.4(2) . . . . ?
N3 C43 C48 C52 -8.7(3) . . . . ?
C1 N1 C2 C3 1.3(3) . . . . ?
C1 N1 C4 C5 91.3(3) . . . . ?
C1 N1 C4 C9 -90.8(3) . . . . ?
C1 N2 C3 C2 -0.1(3) . . . . ?
C1 N2 C16 C17 -110.5(2) . . . . ?
C1 N2 C16 C21 73.1(3) . . . . ?
C1 C28 C29 C30 45.9(3) . . . . ?
C1 C28 C29 C34 -140.2(2) . . . . ?
C2 N1 C1 N2 -1.3(2) . . . . ?
C2 N1 C1 C28 173.3(2) . . . . ?
C2 N1 C4 C5 -95.9(3) . . . . ?
C2 N1 C4 C9 82.1(3) . . . . ?
C3 N2 C1 N1 0.9(2) . . . . ?
C3 N2 C1 C28 -173.9(2) . . . . ?
C3 N2 C16 C17 86.1(3) . . . . ?
C3 N2 C16 C21 -90.2(3) . . . . ?
C4 N1 C1 N2 172.36(19) . . . . ?
C4 N1 C1 C28 -13.0(3) . . . . ?
C4 N1 C2 C3 -172.6(2) . . . . ?
C4 C5 C6 C7 -2.0(4) . . . . ?
C4 C5 C10 C11 108.5(3) . . . . ?
C4 C5 C10 C12 -128.6(2) . . . . ?
C4 C9 C13 C14 -102.1(3) . . . . ?
C4 C9 C13 C15 134.1(2) . . . . ?
C5 C4 C9 C8 -5.3(3) . . . . ?
C5 C4 C9 C13 169.7(2) . . . . ?
C5 C6 C7 C8 -2.1(4) . . . . ?
C6 C5 C10 C11 -67.8(3) . . . . ?
C6 C5 C10 C12 55.1(3) . . . . ?
C6 C7 C8 C9 2.8(4) . . . . ?
C7 C8 C9 C4 0.8(4) . . . . ?
C7 C8 C9 C13 -174.4(2) . . . . ?
C8 C9 C13 C14 72.7(3) . . . . ?
C8 C9 C13 C15 -51.1(3) . . . . ?
C9 C4 C5 C6 5.9(3) . . . . ?
C9 C4 C5 C10 -170.5(2) . . . . ?
C10 C5 C6 C7 174.5(2) . . . . ?
C16 N2 C1 N1 -164.60(18) . . . . ?
C16 N2 C1 C28 20.7(3) . . . . ?
C16 N2 C3 C2 165.5(2) . . . . ?
C16 C17 C18 C19 0.3(3) . . . . ?
C16 C17 C22 C23 -100.6(2) . . . . ?
C16 C17 C22 C24 137.2(2) . . . . ?
C16 C21 C25 C26 106.7(3) . . . . ?
C16 C21 C25 C27 -130.4(2) . . . . ?
C17 C16 C21 C20 5.1(3) . . . . ?
C17 C16 C21 C25 -169.0(2) . . . . ?
C17 C18 C19 C20 2.7(4) . . . . ?
C18 C17 C22 C23 75.1(3) . . . . ?
C18 C17 C22 C24 -47.2(3) . . . . ?
C18 C19 C20 C21 -1.7(4) . . . . ?
C19 C20 C21 C16 -2.0(3) . . . . ?
C19 C20 C21 C25 172.4(2) . . . . ?
C20 C21 C25 C26 -67.3(3) . . . . ?
C20 C21 C25 C27 55.7(3) . . . . ?
C21 C16 C17 C18 -4.3(3) . . . . ?
C21 C16 C17 C22 171.5(2) . . . . ?
C22 C17 C18 C19 -175.7(2) . . . . ?
C28 P1 C35 N3 -128.68(17) . . . . ?
C28 P1 C35 C36 73.5(2) . . . . ?
C28 C29 C30 C31 166.9(2) . . . . ?
C28 C29 C34 C33 -169.2(2) . . . . ?
C29 C30 C31 C32 3.2(4) . . . . ?
C30 C29 C34 C33 4.8(3) . . . . ?
C30 C31 C32 C33 3.2(4) . . . . ?
C31 C32 C33 C34 -5.5(4) . . . . ?
C32 C33 C34 C29 1.5(4) . . . . ?
C34 C29 C30 C31 -7.1(3) . . . . ?
C35 P1 C28 C1 -169.13(15) . . . . ?
C35 P1 C28 C29 8.4(2) . . . . ?
C35 N3 C38 C37 25.5(2) . . . . ?
C35 N3 C38 C41 146.4(2) . . . . ?
C35 N3 C38 C42 -92.2(2) . . . . ?
C35 N3 C43 C44 98.6(3) . . . . ?
C35 N3 C43 C48 -79.9(3) . . . . ?
C35 C36 C37 C38 19.1(2) . . . . ?
C36 C37 C38 N3 -25.9(2) . . . . ?
C36 C37 C38 C41 -144.7(2) . . . . ?
C36 C37 C38 C42 88.8(2) . . . . ?
C38 N3 C35 P1 -175.57(15) . . . . ?
C38 N3 C35 C36 -14.6(3) . . . . ?
C38 N3 C43 C44 -90.2(3) . . . . ?
C38 N3 C43 C48 91.4(3) . . . . ?
C39 C36 C37 C38 131.5(2) . . . . ?
C40 C36 C37 C38 -106.4(2) . . . . ?
C43 N3 C35 P1 -3.3(3) . . . . ?
C43 N3 C35 C36 157.64(19) . . . . ?
C43 N3 C38 C37 -146.5(2) . . . . ?
C43 N3 C38 C41 -25.6(3) . . . . ?
C43 N3 C38 C42 95.8(3) . . . . ?
C43 C44 C45 C46 1.0(4) . . . . ?
C43 C44 C49 C50 -121.7(2) . . . . ?
C43 C44 C49 C51 114.8(3) . . . . ?
C43 C48 C52 C53 116.9(3) . . . . ?
C43 C48 C52 C54 -121.1(3) . . . . ?
C44 C43 C48 C47 -4.0(3) . . . . ?
C44 C43 C48 C52 172.8(2) . . . . ?
C44 C45 C46 C47 -2.6(4) . . . . ?
C45 C44 C49 C50 58.1(3) . . . . ?
C45 C44 C49 C51 -65.3(3) . . . . ?
C45 C46 C47 C48 0.8(4) . . . . ?
C46 C47 C48 C43 2.4(4) . . . . ?
C46 C47 C48 C52 -174.6(2) . . . . ?
C47 C48 C52 C53 -66.3(3) . . . . ?
C47 C48 C52 C54 55.7(3) . . . . ?
C48 C43 C44 C45 2.4(3) . . . . ?
C48 C43 C44 C49 -177.8(2) . . . . ?
C49 C44 C45 C46 -178.8(2) . . . . ?
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
1.9718 -1.9863 5.0132 0.3499 0.0788 0.0327
-1.9718 1.9863 -5.0132 -0.3499 -0.0788 -0.0327
5.0102 0.9919 -0.9800 0.0503 -0.2042 0.2604
-4.0198 5.0026 4.9629 0.0751 -0.2772 -0.4854
-5.0102 -0.9919 0.9800 -0.0503 0.2042 -0.2604
-1.9996 -4.9917 -1.9918 -0.0623 0.4283 0.0913
1.0231 -2.0070 -4.9864 -0.2033 0.1360 0.2408
-4.9790 -1.0048 -5.0171 -0.3676 0.2225 -0.1040
0.0277 0.9871 -5.0008 -0.2828 -0.0585 0.1015
-1.0284 -0.9863 4.9962 0.2585 0.0852 -0.1541
-4.0355 -3.9774 4.9923 0.2408 0.3866 -0.2254
