#------------------------------------------------------------------------------
#$Date: 2024-01-06 09:30:43 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288761 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/03/1570352.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_1570352
loop_
_publ_author_name
'Guo, Xin'
'Zhang, Lei'
'Hu, Jiesheng'
'Szilágyi, Balázs'
'Yu, Meng'
'Chen, Shizhen'
'Tircsó, Gyula'
'Zhou, Xin'
'Tao, Jun'
_publ_section_title
;
 Improving the potential of paraCEST through magnetic-coupling induced
 line sharpening.
;
_journal_issue                   48
_journal_name_full               'Chemical science'
_journal_page_first              14157
_journal_page_last               14165
_journal_paper_doi               10.1039/d3sc04770a
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C32 H44 Ga N8 Ni O6, Br, C H4 O'
_chemical_formula_sum            'C33 H48 Br Ga N8 Ni O7'
_chemical_formula_weight         877.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-02-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-08-30 deposited with the CCDC.	2023-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.741(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.4737(12)
_cell_length_b                   14.7532(5)
_cell_length_c                   20.5922(8)
_cell_measurement_reflns_used    15592
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.4240
_cell_measurement_theta_min      3.7260
_cell_volume                     8697.9(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     15.00  41.00   0.50   68.00    --    0.10  59.00-142.00   52
  2  ω    -28.00  -2.00   0.50   68.00    --    0.10 -59.00  77.00   52
  3  ω    -27.00   6.00   0.50   68.00    --    0.10 -82.00  60.00   66
  4  ω    -77.00 -50.00   0.50   68.00    --    0.10 -38.00 -60.00   54
  5  ω    -26.00   1.00   0.50   68.00    --    0.10 -82.00  30.00   54
  6  ω    -16.00  78.00   0.50   68.00    --    0.10  38.00-180.00  188
  7  ω    -13.00  65.00   0.50   68.00    --    0.10  38.00  90.00  156
  8  ω      6.00  31.00   0.50   68.00    --    0.10 -82.00-150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            58238
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.621
_diffrn_reflns_theta_min         3.525
_exptl_absorpt_coefficient_mu    2.020
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71947
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_description       block
_exptl_crystal_F_000             3616
_refine_diff_density_max         0.756
_refine_diff_density_min         -1.107
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         11178
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0557P)²+29.5569P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1254
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8612
_reflns_number_total             11178
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc04770a2.cif
_cod_data_source_block           1122-ga-93-exp_1589_sq
_cod_depositor_comments
'Adding full bibliography for 1570350--1570352.cif.'
_cod_database_code               1570352
_shelx_shelxl_version_number     2018/3
_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, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Sof(Br2)=1-FVAR(1)
 Sof(Br1)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C12(H12A,H12B), C11(H11A,H11B), C10(H10A,H10B), C28(H28A,
 H28B), C9(H9A,H9B), C8(H8A,H8B), C20(H20A,H20B), C25(H25A,H25B), C24(H24A,
 H24B), C32(H32A,H32B), C23(H23A,H23B), C21(H21A,H21B), C22(H22A,H22B)
3.b Aromatic/amide H refined with riding coordinates:
 N8(H8), N5(H5), C7(H7), C14(H14), C17(H17), C3(H3)
3.c X=CH2 refined with riding coordinates:
 N7(H7A,H7B), N6(H6A,H6B)
3.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C16(H16A,H16B,H16C), C33(H33A,H33B,H33C)
3.e Idealised tetrahedral OH refined as rotating group:
 O7(H7C)
;
_platon_squeeze_void_probe_radius 1.20
_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
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.30833(2) 0.62191(2) 0.68277(2) 0.02054(8) Uani 1 1 d . . . . .
Ni1 Ni 0.37311(2) 0.77447(2) 0.74940(2) 0.02650(10) Uani 1 1 d . . . . .
O1 O 0.36347(7) 0.63951(13) 0.75940(10) 0.0228(4) Uani 1 1 d . . . . .
O2 O 0.31596(7) 0.75526(13) 0.67151(10) 0.0244(4) Uani 1 1 d . . . . .
O3 O 0.33591(7) 0.79545(14) 0.82101(11) 0.0283(4) Uani 1 1 d . . . . .
O4 O 0.41260(8) 0.75992(14) 0.67918(12) 0.0328(5) Uani 1 1 d . . . . .
O5 O 0.19509(8) 0.68323(16) 0.75546(11) 0.0342(5) Uani 1 1 d . . . . .
O6 O 0.39604(8) 0.49527(15) 0.58803(11) 0.0329(5) Uani 1 1 d . . . . .
N8 N 0.26751(8) 0.64098(15) 0.74495(11) 0.0198(4) Uani 1 1 d . . . . .
H8 H 0.279505 0.640403 0.788377 0.024 Uiso 1 1 calc R U . . .
N5 N 0.34689(8) 0.59804(15) 0.61918(11) 0.0230(5) Uani 1 1 d . . . . .
H5 H 0.353185 0.642114 0.593882 0.028 Uiso 1 1 calc R U . . .
N4 N 0.31097(8) 0.47700(15) 0.68846(11) 0.0228(5) Uani 1 1 d . . . . .
N3 N 0.24124(9) 0.61826(16) 0.61328(11) 0.0238(5) Uani 1 1 d . . . . .
N7 N 0.33510(9) 0.74554(17) 0.92379(14) 0.0309(5) Uani 1 1 d . . . . .
H7A H 0.305257 0.758424 0.918084 0.037 Uiso 1 1 calc R U . . .
H7B H 0.350710 0.721737 0.961720 0.037 Uiso 1 1 calc R U . . .
C30 C 0.36326(10) 0.51668(19) 0.61435(13) 0.0247(6) Uani 1 1 d . . . . .
N2 N 0.37356(10) 0.90900(18) 0.72046(16) 0.0390(7) Uani 1 1 d . . . . .
N1 N 0.42799(9) 0.76542(19) 0.83466(14) 0.0345(6) Uani 1 1 d . . . . .
N6 N 0.41516(10) 0.8172(2) 0.57901(15) 0.0396(6) Uani 1 1 d . . . . .
H6A H 0.427129 0.767039 0.567094 0.047 Uiso 1 1 calc R U . . .
H6B H 0.409599 0.863641 0.551403 0.047 Uiso 1 1 calc R U . . .
C27 C 0.22332(10) 0.65428(19) 0.72217(14) 0.0249(6) Uani 1 1 d . . . . .
C5 C 0.39830(10) 0.5775(2) 0.77932(13) 0.0234(5) Uani 1 1 d . . . . .
C29 C 0.33759(11) 0.44121(18) 0.64131(14) 0.0268(6) Uani 1 1 d . . . . .
H29A H 0.315858 0.410679 0.603588 0.032 Uiso 1 1 calc R U . . .
H29B H 0.360450 0.395681 0.664477 0.032 Uiso 1 1 calc R U . . .
C6 C 0.38659(10) 0.4853(2) 0.77696(14) 0.0255(6) Uani 1 1 d . . . . .
C19 C 0.28184(10) 0.81605(18) 0.64728(14) 0.0241(6) Uani 1 1 d . . . . .
C12 C 0.24054(11) 0.69688(19) 0.56679(14) 0.0261(6) Uani 1 1 d . . . . .
H12A H 0.211722 0.693106 0.530561 0.031 Uiso 1 1 calc R U . . .
H12B H 0.267418 0.690918 0.545976 0.031 Uiso 1 1 calc R U . . .
C11 C 0.23586(11) 0.53478(19) 0.57089(14) 0.0277(6) Uani 1 1 d . . . . .
H11A H 0.262727 0.531046 0.549887 0.033 Uiso 1 1 calc R U . . .
H11B H 0.207272 0.541212 0.534513 0.033 Uiso 1 1 calc R U . . .
C10 C 0.23276(11) 0.4461(2) 0.60740(15) 0.0308(6) Uani 1 1 d . . . . .
H10A H 0.240741 0.396065 0.580027 0.037 Uiso 1 1 calc R U . . .
H10B H 0.199849 0.437288 0.609579 0.037 Uiso 1 1 calc R U . . .
C28 C 0.20362(10) 0.6285(2) 0.64921(14) 0.0269(6) Uani 1 1 d . . . . .
H28A H 0.186196 0.570750 0.647015 0.032 Uiso 1 1 calc R U . . .
H28B H 0.181507 0.675879 0.627101 0.032 Uiso 1 1 calc R U . . .
C9 C 0.26344(10) 0.43668(19) 0.67821(15) 0.0277(6) Uani 1 1 d . . . . .
H9A H 0.247236 0.465765 0.709710 0.033 Uiso 1 1 calc R U . . .
H9B H 0.266762 0.371460 0.689653 0.033 Uiso 1 1 calc R U . . .
C18 C 0.28599(11) 0.90763(19) 0.66672(14) 0.0281(6) Uani 1 1 d . . . . .
C8 C 0.33631(10) 0.45599(19) 0.75916(14) 0.0255(6) Uani 1 1 d . . . . .
H8A H 0.334925 0.389808 0.766384 0.031 Uiso 1 1 calc R U . . .
H8B H 0.319827 0.486109 0.789893 0.031 Uiso 1 1 calc R U . . .
C7 C 0.42137(11) 0.4198(2) 0.79535(15) 0.0316(6) Uani 1 1 d . . . . .
H7 H 0.413023 0.357482 0.792450 0.038 Uiso 1 1 calc R U . . .
C26 C 0.35620(10) 0.76173(19) 0.87600(15) 0.0271(6) Uani 1 1 d . . . . .
C4 C 0.44486(10) 0.6032(2) 0.80612(14) 0.0280(6) Uani 1 1 d . . . . .
C14 C 0.20630(13) 0.8501(2) 0.57411(14) 0.0333(7) Uani 1 1 d . . . . .
H14 H 0.179026 0.829661 0.543002 0.040 Uiso 1 1 calc R U . . .
C31 C 0.40561(11) 0.8229(2) 0.63783(18) 0.0336(7) Uani 1 1 d . . . . .
C13 C 0.24252(11) 0.78900(19) 0.59855(13) 0.0262(6) Uani 1 1 d . . . . .
C17 C 0.24994(13) 0.9675(2) 0.63931(15) 0.0354(7) Uani 1 1 d . . . . .
H17 H 0.253342 1.029586 0.651886 0.043 Uiso 1 1 calc R U . . .
C20 C 0.32643(12) 0.9474(2) 0.71803(18) 0.0350(7) Uani 1 1 d . . . . .
H20A H 0.327511 1.013347 0.709505 0.042 Uiso 1 1 calc R U . . .
H20B H 0.319918 0.939841 0.762716 0.042 Uiso 1 1 calc R U . . .
C2 C 0.46797(11) 0.4439(2) 0.81782(16) 0.0361(7) Uani 1 1 d . . . . .
C25 C 0.40731(11) 0.7327(3) 0.88899(16) 0.0357(7) Uani 1 1 d . . . . .
H25A H 0.424898 0.757962 0.932205 0.043 Uiso 1 1 calc R U . . .
H25B H 0.409451 0.665817 0.891689 0.043 Uiso 1 1 calc R U . . .
C24 C 0.46222(11) 0.6995(2) 0.81904(18) 0.0350(7) Uani 1 1 d . . . . .
H24A H 0.490185 0.698974 0.856815 0.042 Uiso 1 1 calc R U . . .
H24B H 0.472151 0.721364 0.779117 0.042 Uiso 1 1 calc R U . . .
C15 C 0.20941(14) 0.9403(2) 0.59451(15) 0.0389(8) Uani 1 1 d . . . . .
C3 C 0.47883(11) 0.5354(2) 0.82411(15) 0.0333(7) Uani 1 1 d . . . . .
H3 H 0.510449 0.552794 0.841232 0.040 Uiso 1 1 calc R U . . .
C32 C 0.38402(15) 0.9115(2) 0.6537(2) 0.0523(11) Uani 1 1 d . . . . .
H32A H 0.405860 0.961974 0.652151 0.063 Uiso 1 1 calc R U . . .
H32B H 0.354839 0.923031 0.619406 0.063 Uiso 1 1 calc R U . . .
C1 C 0.50544(13) 0.3726(3) 0.8377(2) 0.0488(9) Uani 1 1 d . . . . .
H1A H 0.532838 0.389959 0.821391 0.073 Uiso 1 1 calc R U . . .
H1B H 0.493511 0.314193 0.818197 0.073 Uiso 1 1 calc R U . . .
H1C H 0.514282 0.367285 0.886568 0.073 Uiso 1 1 calc R U . . .
C23 C 0.45228(13) 0.8533(3) 0.8555(2) 0.0545(11) Uani 1 1 d . . . . .
H23A H 0.436266 0.884041 0.886541 0.065 Uiso 1 1 calc R U . . .
H23B H 0.484579 0.839982 0.880709 0.065 Uiso 1 1 calc R U . . .
C16 C 0.17033(18) 1.0074(3) 0.56821(19) 0.0631(14) Uani 1 1 d . . . . .
H16A H 0.179303 1.047509 0.535424 0.095 Uiso 1 1 calc R U . . .
H16B H 0.164627 1.043637 0.605372 0.095 Uiso 1 1 calc R U . . .
H16C H 0.141829 0.974438 0.546856 0.095 Uiso 1 1 calc R U . . .
C21 C 0.40875(14) 0.9639(3) 0.7729(3) 0.0634(13) Uani 1 1 d . . . . .
H21A H 0.415354 1.021474 0.752148 0.076 Uiso 1 1 calc R U . . .
H21B H 0.394072 0.979459 0.809979 0.076 Uiso 1 1 calc R U . . .
C22 C 0.45453(15) 0.9164(3) 0.8016(2) 0.0583(11) Uani 1 1 d . . . . .
H22A H 0.464063 0.882770 0.765451 0.070 Uiso 1 1 calc R U . . .
H22B H 0.478817 0.962500 0.818917 0.070 Uiso 1 1 calc R U . . .
Br1 Br 0.39271(2) 1.00330(8) 0.47786(6) 0.0524(4) Uani 0.843(5) 1 d . . P A 1
O7 O 0.43455(10) 0.63998(18) 0.53765(13) 0.0474(6) Uani 1 1 d . . . . .
H7C H 0.423223 0.593236 0.550950 0.071 Uiso 1 1 calc R U . . .
C33 C 0.4633(3) 0.6154(4) 0.4967(3) 0.093(2) Uani 1 1 d . . . . .
H33A H 0.444219 0.595937 0.453203 0.139 Uiso 1 1 calc R U . . .
H33B H 0.483581 0.565443 0.517254 0.139 Uiso 1 1 calc R U . . .
H33C H 0.482513 0.667393 0.490389 0.139 Uiso 1 1 calc R U . . .
Br2 Br 0.39721(19) 0.9646(7) 0.4523(4) 0.0912(18) Uani 0.157(5) 1 d . . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ga1 O2 82.58(8) . . ?
O1 Ga1 N4 94.27(8) . . ?
O1 Ga1 N3 167.94(8) . . ?
O2 Ga1 N4 170.00(8) . . ?
O2 Ga1 N3 93.35(8) . . ?
N8 Ga1 O1 88.62(8) . . ?
N8 Ga1 O2 92.16(8) . . ?
N8 Ga1 N4 97.27(9) . . ?
N8 Ga1 N3 80.17(9) . . ?
N5 Ga1 O1 93.39(9) . . ?
N5 Ga1 O2 90.01(9) . . ?
N5 Ga1 N8 177.22(10) . . ?
N5 Ga1 N4 80.67(9) . . ?
N5 Ga1 N3 97.97(10) . . ?
N4 Ga1 N3 91.55(9) . . ?
O1 Ni1 O2 80.50(8) . . ?
O1 Ni1 O3 87.91(8) . . ?
O1 Ni1 O4 94.86(8) . . ?
O1 Ni1 N2 168.35(11) . . ?
O1 Ni1 N1 87.20(9) . . ?
O2 Ni1 O3 95.89(8) . . ?
O2 Ni1 O4 86.16(8) . . ?
O2 Ni1 N2 88.14(11) . . ?
O2 Ni1 N1 167.46(10) . . ?
O3 Ni1 O4 176.80(9) . . ?
O3 Ni1 N2 95.90(10) . . ?
O3 Ni1 N1 81.11(9) . . ?
O4 Ni1 N2 81.69(10) . . ?
O4 Ni1 N1 97.40(10) . . ?
N2 Ni1 N1 104.25(12) . . ?
Ga1 O1 Ni1 98.91(8) . . ?
C5 O1 Ga1 124.34(17) . . ?
C5 O1 Ni1 125.15(17) . . ?
Ga1 O2 Ni1 98.01(8) . . ?
C19 O2 Ga1 126.97(18) . . ?
C19 O2 Ni1 126.72(18) . . ?
C26 O3 Ni1 111.53(18) . . ?
C31 O4 Ni1 111.80(19) . . ?
Ga1 N8 H8 119.9 . . ?
C27 N8 Ga1 120.25(19) . . ?
C27 N8 H8 119.9 . . ?
Ga1 N5 H5 120.0 . . ?
C30 N5 Ga1 119.97(19) . . ?
C30 N5 H5 120.0 . . ?
C29 N4 Ga1 109.73(16) . . ?
C29 N4 C9 113.0(2) . . ?
C29 N4 C8 110.0(2) . . ?
C9 N4 Ga1 111.72(17) . . ?
C9 N4 C8 106.8(2) . . ?
C8 N4 Ga1 105.20(16) . . ?
C12 N3 Ga1 106.04(17) . . ?
C11 N3 Ga1 111.25(18) . . ?
C11 N3 C12 106.3(2) . . ?
C28 N3 Ga1 110.17(17) . . ?
C28 N3 C12 110.0(2) . . ?
C28 N3 C11 112.8(2) . . ?
H7A N7 H7B 120.0 . . ?
C26 N7 H7A 120.0 . . ?
C26 N7 H7B 120.0 . . ?
O6 C30 N5 126.9(3) . . ?
O6 C30 C29 118.3(3) . . ?
N5 C30 C29 114.8(2) . . ?
C20 N2 Ni1 107.72(18) . . ?
C20 N2 C21 106.9(3) . . ?
C32 N2 Ni1 107.9(2) . . ?
C32 N2 C20 111.0(3) . . ?
C32 N2 C21 112.6(3) . . ?
C21 N2 Ni1 110.6(3) . . ?
C25 N1 Ni1 106.32(18) . . ?
C25 N1 C24 111.9(3) . . ?
C25 N1 C23 108.8(3) . . ?
C24 N1 Ni1 106.8(2) . . ?
C24 N1 C23 109.0(3) . . ?
C23 N1 Ni1 114.1(3) . . ?
H6A N6 H6B 120.0 . . ?
C31 N6 H6A 120.0 . . ?
C31 N6 H6B 120.0 . . ?
O5 C27 N8 126.1(3) . . ?
O5 C27 C28 118.1(3) . . ?
N8 C27 C28 115.8(2) . . ?
O1 C5 C6 118.6(2) . . ?
O1 C5 C4 122.2(3) . . ?
C6 C5 C4 119.0(3) . . ?
N4 C29 C30 111.4(2) . . ?
N4 C29 H29A 109.4 . . ?
N4 C29 H29B 109.4 . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C5 C6 C8 120.5(2) . . ?
C7 C6 C5 120.3(3) . . ?
C7 C6 C8 119.1(3) . . ?
O2 C19 C18 121.7(3) . . ?
O2 C19 C13 119.5(2) . . ?
C13 C19 C18 118.7(3) . . ?
N3 C12 H12A 108.4 . . ?
N3 C12 H12B 108.4 . . ?
N3 C12 C13 115.3(2) . . ?
H12A C12 H12B 107.5 . . ?
C13 C12 H12A 108.4 . . ?
C13 C12 H12B 108.4 . . ?
N3 C11 H11A 108.4 . . ?
N3 C11 H11B 108.4 . . ?
N3 C11 C10 115.5(2) . . ?
H11A C11 H11B 107.5 . . ?
C10 C11 H11A 108.4 . . ?
C10 C11 H11B 108.4 . . ?
C11 C10 H10A 108.0 . . ?
C11 C10 H10B 108.0 . . ?
C11 C10 C9 117.2(2) . . ?
H10A C10 H10B 107.2 . . ?
C9 C10 H10A 108.0 . . ?
C9 C10 H10B 108.0 . . ?
N3 C28 C27 111.3(2) . . ?
N3 C28 H28A 109.4 . . ?
N3 C28 H28B 109.4 . . ?
C27 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
N4 C9 C10 115.0(2) . . ?
N4 C9 H9A 108.5 . . ?
N4 C9 H9B 108.5 . . ?
C10 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C19 C18 C20 125.0(3) . . ?
C17 C18 C19 119.2(3) . . ?
C17 C18 C20 115.8(3) . . ?
N4 C8 C6 114.3(2) . . ?
N4 C8 H8A 108.7 . . ?
N4 C8 H8B 108.7 . . ?
C6 C8 H8A 108.7 . . ?
C6 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C6 C7 H7 119.4 . . ?
C2 C7 C6 121.2(3) . . ?
C2 C7 H7 119.4 . . ?
O3 C26 N7 123.0(3) . . ?
O3 C26 C25 120.6(3) . . ?
N7 C26 C25 116.3(3) . . ?
C5 C4 C24 125.5(3) . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 C24 115.7(3) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C15 C14 C13 121.2(3) . . ?
O4 C31 N6 123.3(3) . . ?
O4 C31 C32 120.2(3) . . ?
N6 C31 C32 116.5(3) . . ?
C19 C13 C12 120.7(3) . . ?
C14 C13 C19 120.4(3) . . ?
C14 C13 C12 118.6(3) . . ?
C18 C17 H17 118.7 . . ?
C15 C17 C18 122.7(3) . . ?
C15 C17 H17 118.7 . . ?
N2 C20 C18 116.7(3) . . ?
N2 C20 H20A 108.1 . . ?
N2 C20 H20B 108.1 . . ?
C18 C20 H20A 108.1 . . ?
C18 C20 H20B 108.1 . . ?
H20A C20 H20B 107.3 . . ?
C7 C2 C1 120.9(3) . . ?
C3 C2 C7 118.0(3) . . ?
C3 C2 C1 121.0(3) . . ?
N1 C25 C26 110.1(3) . . ?
N1 C25 H25A 109.6 . . ?
N1 C25 H25B 109.6 . . ?
C26 C25 H25A 109.6 . . ?
C26 C25 H25B 109.6 . . ?
H25A C25 H25B 108.2 . . ?
N1 C24 C4 115.7(2) . . ?
N1 C24 H24A 108.4 . . ?
N1 C24 H24B 108.4 . . ?
C4 C24 H24A 108.4 . . ?
C4 C24 H24B 108.4 . . ?
H24A C24 H24B 107.4 . . ?
C14 C15 C16 121.7(4) . . ?
C17 C15 C14 117.6(3) . . ?
C17 C15 C16 120.7(3) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 C4 122.4(3) . . ?
C2 C3 H3 118.8 . . ?
N2 C32 C31 111.6(3) . . ?
N2 C32 H32A 109.3 . . ?
N2 C32 H32B 109.3 . . ?
C31 C32 H32A 109.3 . . ?
C31 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C23 H23A 108.3 . . ?
N1 C23 H23B 108.3 . . ?
H23A C23 H23B 107.4 . . ?
C22 C23 N1 116.1(4) . . ?
C22 C23 H23A 108.3 . . ?
C22 C23 H23B 108.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C21 H21A 108.5 . . ?
N2 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C22 C21 N2 114.9(3) . . ?
C22 C21 H21A 108.5 . . ?
C22 C21 H21B 108.5 . . ?
C23 C22 C21 113.3(4) . . ?
C23 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
C21 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C33 O7 H7C 109.5 . . ?
O7 C33 H33A 109.5 . . ?
O7 C33 H33B 109.5 . . ?
O7 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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
Ga1 O1 1.995(2) . ?
Ga1 O2 1.9999(19) . ?
Ga1 N8 1.974(2) . ?
Ga1 N5 1.959(2) . ?
Ga1 N4 2.141(2) . ?
Ga1 N3 2.149(2) . ?
Ni1 O1 2.029(2) . ?
Ni1 O2 2.051(2) . ?
Ni1 O3 2.059(2) . ?
Ni1 O4 2.071(2) . ?
Ni1 N2 2.073(3) . ?
Ni1 N1 2.090(3) . ?
O1 C5 1.364(3) . ?
O2 C19 1.351(3) . ?
O3 C26 1.251(4) . ?
O4 C31 1.244(4) . ?
O5 C27 1.271(4) . ?
O6 C30 1.255(3) . ?
N8 H8 0.8800 . ?
N8 C27 1.290(4) . ?
N5 H5 0.8800 . ?
N5 C30 1.306(4) . ?
N4 C29 1.483(3) . ?
N4 C9 1.490(4) . ?
N4 C8 1.502(3) . ?
N3 C12 1.501(3) . ?
N3 C11 1.496(4) . ?
N3 C28 1.479(4) . ?
N7 H7A 0.8800 . ?
N7 H7B 0.8800 . ?
N7 C26 1.305(4) . ?
C30 C29 1.523(4) . ?
N2 C20 1.490(4) . ?
N2 C32 1.478(5) . ?
N2 C21 1.538(5) . ?
N1 C25 1.476(4) . ?
N1 C24 1.491(4) . ?
N1 C23 1.494(4) . ?
N6 H6A 0.8800 . ?
N6 H6B 0.8800 . ?
N6 C31 1.310(4) . ?
C27 C28 1.525(4) . ?
C5 C6 1.401(4) . ?
C5 C4 1.404(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C6 C8 1.503(4) . ?
C6 C7 1.394(4) . ?
C19 C18 1.406(4) . ?
C19 C13 1.399(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.503(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.523(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.529(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C18 C17 1.394(4) . ?
C18 C20 1.511(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C7 H7 0.9500 . ?
C7 C2 1.387(5) . ?
C26 C25 1.527(4) . ?
C4 C24 1.512(5) . ?
C4 C3 1.401(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.396(4) . ?
C14 C15 1.393(5) . ?
C31 C32 1.523(5) . ?
C17 H17 0.9500 . ?
C17 C15 1.384(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C2 C3 1.386(5) . ?
C2 C1 1.510(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C15 C16 1.518(5) . ?
C3 H3 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.461(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.511(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
O7 H7C 0.8400 . ?
O7 C33 1.379(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
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
Ga1 O1 C5 C6 -37.9(3) . . . . ?
Ga1 O1 C5 C4 146.4(2) . . . . ?
Ga1 O2 C19 C18 152.1(2) . . . . ?
Ga1 O2 C19 C13 -31.9(3) . . . . ?
Ga1 N8 C27 O5 -166.5(2) . . . . ?
Ga1 N8 C27 C28 16.4(3) . . . . ?
Ga1 N5 C30 O6 -162.9(2) . . . . ?
Ga1 N5 C30 C29 20.0(3) . . . . ?
Ga1 N4 C29 C30 11.8(3) . . . . ?
Ga1 N4 C9 C10 68.8(3) . . . . ?
Ga1 N4 C8 C6 -65.8(2) . . . . ?
Ga1 N3 C12 C13 -65.1(3) . . . . ?
Ga1 N3 C11 C10 68.4(3) . . . . ?
Ga1 N3 C28 C27 9.6(3) . . . . ?
Ni1 O1 C5 C6 -173.16(18) . . . . ?
Ni1 O1 C5 C4 11.1(3) . . . . ?
Ni1 O2 C19 C18 10.9(3) . . . . ?
Ni1 O2 C19 C13 -173.05(18) . . . . ?
Ni1 O3 C26 N7 -162.2(2) . . . . ?
Ni1 O3 C26 C25 14.7(3) . . . . ?
Ni1 O4 C31 N6 -159.7(3) . . . . ?
Ni1 O4 C31 C32 19.0(4) . . . . ?
Ni1 N2 C20 C18 -64.5(3) . . . . ?
Ni1 N2 C32 C31 -17.9(4) . . . . ?
Ni1 N2 C21 C22 41.2(4) . . . . ?
Ni1 N1 C25 C26 -28.0(3) . . . . ?
Ni1 N1 C24 C4 -64.3(3) . . . . ?
Ni1 N1 C23 C22 -32.4(4) . . . . ?
O1 C5 C6 C8 -5.8(4) . . . . ?
O1 C5 C6 C7 178.4(2) . . . . ?
O1 C5 C4 C24 2.6(4) . . . . ?
O1 C5 C4 C3 -178.6(2) . . . . ?
O2 C19 C18 C17 179.1(2) . . . . ?
O2 C19 C18 C20 -3.3(4) . . . . ?
O2 C19 C13 C12 -7.7(4) . . . . ?
O2 C19 C13 C14 178.3(2) . . . . ?
O3 C26 C25 N1 10.0(4) . . . . ?
O4 C31 C32 N2 -0.4(5) . . . . ?
O5 C27 C28 N3 165.9(2) . . . . ?
O6 C30 C29 N4 162.2(2) . . . . ?
N8 C27 C28 N3 -16.7(3) . . . . ?
N5 C30 C29 N4 -20.4(4) . . . . ?
N3 C12 C13 C19 64.2(4) . . . . ?
N3 C12 C13 C14 -121.7(3) . . . . ?
N3 C11 C10 C9 -37.7(4) . . . . ?
N7 C26 C25 N1 -173.0(3) . . . . ?
N2 C21 C22 C23 -82.1(5) . . . . ?
N1 C23 C22 C21 75.5(4) . . . . ?
N6 C31 C32 N2 178.4(3) . . . . ?
C5 C6 C8 N4 66.4(3) . . . . ?
C5 C6 C7 C2 1.6(4) . . . . ?
C5 C4 C24 N1 29.4(4) . . . . ?
C5 C4 C3 C2 -1.5(4) . . . . ?
C29 N4 C9 C10 -55.5(3) . . . . ?
C29 N4 C8 C6 52.3(3) . . . . ?
C6 C5 C4 C24 -173.1(3) . . . . ?
C6 C5 C4 C3 5.7(4) . . . . ?
C6 C7 C2 C3 2.6(5) . . . . ?
C6 C7 C2 C1 179.9(3) . . . . ?
C19 C18 C17 C15 1.5(4) . . . . ?
C19 C18 C20 N2 35.4(4) . . . . ?
C12 N3 C11 C10 -176.6(3) . . . . ?
C12 N3 C28 C27 -107.0(3) . . . . ?
C11 N3 C12 C13 176.4(3) . . . . ?
C11 N3 C28 C27 134.5(2) . . . . ?
C11 C10 C9 N4 -38.5(4) . . . . ?
C28 N3 C12 C13 54.0(3) . . . . ?
C28 N3 C11 C10 -56.0(3) . . . . ?
C9 N4 C29 C30 137.3(2) . . . . ?
C9 N4 C8 C6 175.3(2) . . . . ?
C18 C19 C13 C12 168.5(2) . . . . ?
C18 C19 C13 C14 -5.5(4) . . . . ?
C18 C17 C15 C14 -3.3(5) . . . . ?
C18 C17 C15 C16 177.5(3) . . . . ?
C8 N4 C29 C30 -103.5(3) . . . . ?
C8 N4 C9 C10 -176.7(2) . . . . ?
C8 C6 C7 C2 -174.3(3) . . . . ?
C7 C6 C8 N4 -117.7(3) . . . . ?
C7 C2 C3 C4 -2.6(5) . . . . ?
C4 C5 C6 C8 170.1(2) . . . . ?
C4 C5 C6 C7 -5.7(4) . . . . ?
C13 C19 C18 C17 3.0(4) . . . . ?
C13 C19 C18 C20 -179.4(3) . . . . ?
C13 C14 C15 C17 0.7(5) . . . . ?
C13 C14 C15 C16 179.9(3) . . . . ?
C17 C18 C20 N2 -146.9(3) . . . . ?
C20 N2 C32 C31 -135.7(3) . . . . ?
C20 N2 C21 C22 158.2(4) . . . . ?
C20 C18 C17 C15 -176.4(3) . . . . ?
C25 N1 C24 C4 51.7(4) . . . . ?
C25 N1 C23 C22 -150.9(3) . . . . ?
C24 N1 C25 C26 -144.2(3) . . . . ?
C24 N1 C23 C22 86.8(4) . . . . ?
C24 C4 C3 C2 177.3(3) . . . . ?
C15 C14 C13 C19 3.7(4) . . . . ?
C15 C14 C13 C12 -170.4(3) . . . . ?
C3 C4 C24 N1 -149.3(3) . . . . ?
C32 N2 C20 C18 53.4(4) . . . . ?
C32 N2 C21 C22 -79.7(5) . . . . ?
C1 C2 C3 C4 -179.9(3) . . . . ?
C23 N1 C25 C26 95.3(3) . . . . ?
C23 N1 C24 C4 172.0(3) . . . . ?
C21 N2 C20 C18 176.6(3) . . . . ?
C21 N2 C32 C31 104.5(4) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.486 -0.012 0.001 1956 662 ' '
