# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lyy2-10-1
_database_code_depnum_ccdc_archive 'CCDC 2350044'
loop_
_audit_author_name
_audit_author_address
'Zhien Lin'
;Sichuan University
China
;
_audit_update_record             
;
2024-04-22 deposited with the CCDC.	2024-05-28 downloaded from the CCDC.
;
_audit_creation_date             2024-04-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H22 In2 N6 O20 P2'
_chemical_formula_sum            'C16 H22 In2 N6 O20 P2'
_chemical_formula_weight         909.97
_chemical_melting_point          ?
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'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.40930(12)
_cell_length_b                   10.12355(16)
_cell_length_c                   30.4576(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.8422(12)
_cell_angle_gamma                90
_cell_volume                     2591.58(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5637
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.1150
_cell_measurement_theta_min      5.2200
_shelx_estimated_absorpt_T_max   0.243
_shelx_estimated_absorpt_T_min   0.072
_exptl_absorpt_coefficient_mu    16.412
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull yellow'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            14149
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.072
_diffrn_reflns_theta_max         67.072
_diffrn_reflns_theta_min         4.603
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  33.00   1.00    3.10    --  -35.23  57.00 -90.00   87
  2  ω    -57.00  35.00   1.00    3.10    --  -35.23  38.00  30.00   92
  3  ω   -109.00 -35.00   1.00    3.10    --  -35.23-178.00 120.00   74
  4  ω    -37.00  73.00   1.00    3.10    --   35.23 -19.00 -90.00  110
  5  ω     57.00 109.00   1.00    3.10    --   35.23 178.00-120.00   52
  6  ω     57.00 109.00   1.00    3.10    --   35.23 178.00 -90.00   52
  7  ω    -34.00  64.00   1.00    3.10    --   35.23 -77.00  90.00   98
  8  ω     55.00 110.00   1.00    3.10    --   35.23-178.00-150.00   55
  9  ω      1.00  76.00   1.00    3.10    --   35.23 -99.00  30.00   75
 10  ω    100.00 178.00   1.00   12.41    --  107.52 111.00   0.00   78
 11  ω     38.00 136.00   1.00   12.41    --  107.52 -77.00-150.00   98
 12  ω     37.00 109.00   1.00   12.41    --  107.52 -94.00  60.00   72
 13  ω     38.00 136.00   1.00   12.41    --  107.52 -77.00  60.00   98
 14  ω     88.00 153.00   1.00   12.41    --  107.52  61.00 -90.00   65
 15  ω     64.00 106.00   1.00   12.41    --  107.52 -94.00  90.00   42
 16  ω     37.00  81.00   1.00   12.41    --  107.52 -94.00   0.00   44
 17  ω     89.00 123.00   1.00   12.41    --  107.52 -45.00  90.00   34
 18  ω    109.00 172.00   1.00   12.41    --  107.52  61.00-180.00   63
 19  ω     95.00 175.00   1.00   12.41    --  107.52  61.00 120.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1682042000
_diffrn_orient_matrix_UB_12      0.0590001000
_diffrn_orient_matrix_UB_13      -0.0060171000
_diffrn_orient_matrix_UB_21      -0.0728563000
_diffrn_orient_matrix_UB_22      -0.1354228000
_diffrn_orient_matrix_UB_23      0.0106727000
_diffrn_orient_matrix_UB_31      0.0014386000
_diffrn_orient_matrix_UB_32      0.0365803000
_diffrn_orient_matrix_UB_33      0.0490962000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3851
_reflns_number_total             4616
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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)'
_refine_diff_density_max         2.436
_refine_diff_density_min         -1.428
_refine_diff_density_rms         0.236
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         4616
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0560
_refine_ls_restrained_S_all      1.064
_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)+(0.0910P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1532
_refine_special_details          ?
_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,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6A), C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3), N5(H5), N6(H6), C9(H9), C10(H10), C15(H15), C16(H16)
2.d Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), N4(H4A,H4B,H4C)
2.e Idealised tetrahedral OH refined as rotating group:
 O4(H4), O8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
In1 In 0.71408(5) 0.54950(4) 0.19331(2) 0.01155(17) Uani 1 1 d . . . . .
In2 In 0.28512(5) 0.39916(4) 0.30762(2) 0.01118(17) Uani 1 1 d . . . . .
P1 P 0.58509(17) 0.27259(16) 0.24324(4) 0.0110(3) Uani 1 1 d . . . . .
P2 P 0.41435(17) 0.67570(16) 0.25694(4) 0.0112(3) Uani 1 1 d . . . . .
O1 O 0.7127(5) 0.3606(4) 0.22452(14) 0.0173(9) Uani 1 1 d . . . . .
O2 O 0.5057(5) 0.3365(5) 0.28147(14) 0.0213(10) Uani 1 1 d . . . . .
O3 O 0.6576(5) 0.1382(5) 0.25409(12) 0.0154(9) Uani 1 1 d . . . . .
O4 O 0.4624(5) 0.2477(5) 0.20373(13) 0.0161(9) Uani 1 1 d . . . . .
H4 H 0.403232 0.186441 0.209851 0.024 Uiso 1 1 calc GR . . . .
O5 O 0.4929(6) 0.6083(5) 0.21918(14) 0.0190(10) Uani 1 1 d . . . . .
O6 O 0.2859(5) 0.5881(4) 0.27564(14) 0.0157(9) Uani 1 1 d . . . . .
O7 O 0.3427(5) 0.8082(4) 0.24499(12) 0.0140(9) Uani 1 1 d . . . . .
O8 O 0.5372(5) 0.7018(5) 0.29604(13) 0.0169(9) Uani 1 1 d . . . . .
H8 H 0.592444 0.765824 0.290271 0.025 Uiso 1 1 calc GR . . . .
O9 O 0.5692(6) 0.4739(5) 0.13830(13) 0.0189(10) Uani 1 1 d . . . . .
O10 O 0.5157(8) 0.5158(6) 0.06791(15) 0.0348(14) Uani 1 1 d . . . . .
O11 O 0.7128(6) 0.7122(5) 0.14782(13) 0.0212(10) Uani 1 1 d . . . . .
O12 O 0.6597(8) 0.7550(6) 0.07736(16) 0.0413(16) Uani 1 1 d . . . . .
O13 O 0.2791(6) 0.2362(5) 0.35378(13) 0.0204(10) Uani 1 1 d . . . . .
O14 O 0.3313(8) 0.1955(6) 0.42439(15) 0.0360(14) Uani 1 1 d . . . . .
O15 O 0.4318(5) 0.4730(5) 0.36219(13) 0.0175(9) Uani 1 1 d . . . . .
O16 O 0.4969(8) 0.4241(6) 0.43124(16) 0.0368(14) Uani 1 1 d . . . . .
O17 O 0.9387(5) 0.4840(5) 0.17074(14) 0.0229(11) Uani 1 1 d . . . . .
O18 O 0.9020(7) 0.4533(8) 0.09869(17) 0.0487(19) Uani 1 1 d . . . . .
O19 O 0.0610(6) 0.4684(5) 0.33138(14) 0.0201(10) Uani 1 1 d . . . . .
O20 O 0.1036(7) 0.4958(8) 0.40364(16) 0.0412(17) Uani 1 1 d . . . . .
N1 N 1.2398(7) 0.4547(6) 0.17407(17) 0.0193(12) Uani 1 1 d . . . . .
H1A H 1.265569 0.539457 0.177490 0.023 Uiso 1 1 calc GR . . . .
H1B H 1.327162 0.405379 0.176611 0.023 Uiso 1 1 calc GR . . . .
H1C H 1.172200 0.431308 0.194576 0.023 Uiso 1 1 calc GR . . . .
N2 N 1.1977(11) 0.4081(8) 0.0333(2) 0.047(2) Uani 1 1 d . . . . .
H2 H 1.247923 0.479221 0.040599 0.056 Uiso 1 1 calc R . . . .
N3 N 1.0741(9) 0.2666(8) -0.00529(19) 0.0354(17) Uani 1 1 d . . . . .
H3 H 1.026161 0.227781 -0.027047 0.042 Uiso 1 1 calc R . . . .
N4 N -0.2410(7) 0.4935(6) 0.32997(16) 0.0185(12) Uani 1 1 d . . . . .
H4A H -0.190781 0.537602 0.309269 0.022 Uiso 1 1 calc GR . . . .
H4B H -0.341383 0.521086 0.330728 0.022 Uiso 1 1 calc GR . . . .
H4C H -0.239345 0.407520 0.323936 0.022 Uiso 1 1 calc GR . . . .
N5 N -0.0986(9) 0.7640(7) 0.4601(2) 0.0333(16) Uani 1 1 d . . . . .
H5 H -0.072495 0.835188 0.446752 0.040 Uiso 1 1 calc R . . . .
N6 N -0.1265(10) 0.6272(9) 0.5117(2) 0.043(2) Uani 1 1 d . . . . .
H6 H -0.122978 0.591151 0.537296 0.052 Uiso 1 1 calc R . . . .
C1 C 0.5716(9) 0.5467(7) 0.1042(2) 0.0217(15) Uani 1 1 d . . . . .
C2 C 0.6546(9) 0.6854(8) 0.1091(2) 0.0224(15) Uani 1 1 d . . . . .
C3 C 0.3368(8) 0.2663(7) 0.3916(2) 0.0192(14) Uani 1 1 d . . . . .
C4 C 0.4306(9) 0.3996(7) 0.3964(2) 0.0189(14) Uani 1 1 d . . . . .
C5 C 0.9830(8) 0.4579(8) 0.1323(2) 0.0234(15) Uani 1 1 d . . . . .
C6 C 1.1644(9) 0.4350(8) 0.1303(2) 0.0242(16) Uani 1 1 d . . . . .
H6A H 1.205524 0.504839 0.111511 0.029 Uiso 1 1 calc R . . . .
C7 C 1.2091(9) 0.3059(9) 0.1095(2) 0.0285(17) Uani 1 1 d . . . . .
H7A H 1.153284 0.234121 0.123392 0.034 Uiso 1 1 calc R . . . .
H7B H 1.322433 0.290982 0.113822 0.034 Uiso 1 1 calc R . . . .
C8 C 1.1670(9) 0.3073(8) 0.0609(2) 0.0252(16) Uani 1 1 d . . . . .
C9 C 1.0932(11) 0.2157(9) 0.0364(3) 0.0369(19) Uani 1 1 d . . . . .
H9 H 1.060701 0.132822 0.045750 0.044 Uiso 1 1 calc R . . . .
C10 C 1.1390(14) 0.3810(11) -0.0066(3) 0.050(3) Uani 1 1 d . . . . .
H10 H 1.144026 0.435199 -0.031196 0.060 Uiso 1 1 calc R . . . .
C11 C 0.0179(8) 0.4915(8) 0.3699(2) 0.0202(14) Uani 1 1 d . . . . .
C12 C -0.1605(9) 0.5174(9) 0.3731(2) 0.0272(17) Uani 1 1 d . . . . .
H12 H -0.201084 0.450739 0.393230 0.033 Uiso 1 1 calc R . . . .
C13 C -0.2020(10) 0.6497(8) 0.3920(2) 0.0295(17) Uani 1 1 d . . . . .
H13A H -0.314355 0.666672 0.386404 0.035 Uiso 1 1 calc R . . . .
H13B H -0.142577 0.717855 0.377299 0.035 Uiso 1 1 calc R . . . .
C14 C -0.1660(9) 0.6580(8) 0.4410(2) 0.0267(16) Uani 1 1 d . . . . .
C15 C -0.1867(11) 0.5679(9) 0.4727(3) 0.0346(19) Uani 1 1 d . . . . .
H15 H -0.231185 0.484226 0.469636 0.041 Uiso 1 1 calc R . . . .
C16 C -0.0783(11) 0.7426(9) 0.5027(2) 0.036(2) Uani 1 1 d . . . . .
H16 H -0.035491 0.802674 0.522969 0.043 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
In1 O1 2.136(4) . ?
In1 O3 2.104(4) 2_655 ?
In1 O5 2.128(5) . ?
In1 O9 2.179(4) . ?
In1 O11 2.152(5) . ?
In1 O17 2.137(5) . ?
In2 O2 2.139(4) . ?
In2 O6 2.147(4) . ?
In2 O7 2.112(4) 2_545 ?
In2 O13 2.169(4) . ?
In2 O15 2.170(4) . ?
In2 O19 2.158(5) . ?
P1 O1 1.519(5) . ?
P1 O2 1.506(4) . ?
P1 O3 1.523(5) . ?
P1 O4 1.580(4) . ?
P2 O5 1.508(4) . ?
P2 O6 1.522(5) . ?
P2 O7 1.511(5) . ?
P2 O8 1.573(4) . ?
O4 H4 0.8200 . ?
O8 H8 0.8200 . ?
O9 C1 1.273(8) . ?
O10 C1 1.228(9) . ?
O11 C2 1.292(8) . ?
O12 C2 1.197(9) . ?
O13 C3 1.272(8) . ?
O14 C3 1.231(8) . ?
O15 C4 1.280(8) . ?
O16 C4 1.209(9) . ?
O17 C5 1.268(8) . ?
O18 C5 1.212(9) . ?
O19 C11 1.262(8) . ?
O20 C11 1.236(9) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C6 1.471(8) . ?
N2 H2 0.8600 . ?
N2 C8 1.352(11) . ?
N2 C10 1.328(12) . ?
N3 H3 0.8600 . ?
N3 C9 1.375(10) . ?
N3 C10 1.281(13) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N4 H4C 0.8900 . ?
N4 C12 1.479(8) . ?
N5 H5 0.8600 . ?
N5 C14 1.339(10) . ?
N5 C16 1.321(10) . ?
N6 H6 0.8600 . ?
N6 C15 1.409(11) . ?
N6 C16 1.269(13) . ?
C1 C2 1.574(10) . ?
C3 C4 1.568(10) . ?
C5 C6 1.546(10) . ?
C6 H6A 0.9800 . ?
C6 C7 1.507(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.509(9) . ?
C8 C9 1.331(11) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.528(9) . ?
C12 H12 0.9800 . ?
C12 C13 1.504(11) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.515(9) . ?
C14 C15 1.344(12) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?

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 In1 O9 90.96(18) . . ?
O1 In1 O11 166.36(18) . . ?
O1 In1 O17 83.28(19) . . ?
O3 In1 O1 93.06(17) 2_655 . ?
O3 In1 O5 91.81(17) 2_655 . ?
O3 In1 O9 174.91(18) 2_655 . ?
O3 In1 O11 98.93(17) 2_655 . ?
O3 In1 O17 86.58(18) 2_655 . ?
O5 In1 O1 93.93(18) . . ?
O5 In1 O9 84.79(17) . . ?
O5 In1 O11 92.17(19) . . ?
O5 In1 O17 176.69(18) . . ?
O11 In1 O9 77.45(18) . . ?
O17 In1 O9 97.00(17) . . ?
O17 In1 O11 90.9(2) . . ?
O2 In2 O6 94.60(19) . . ?
O2 In2 O13 93.11(19) . . ?
O2 In2 O15 84.78(17) . . ?
O2 In2 O19 177.31(18) . . ?
O6 In2 O13 166.47(17) . . ?
O6 In2 O15 91.75(17) . . ?
O6 In2 O19 82.99(18) . . ?
O7 In2 O2 90.83(17) 2_545 . ?
O7 In2 O6 93.04(17) 2_545 . ?
O7 In2 O13 97.96(17) 2_545 . ?
O7 In2 O15 173.75(18) 2_545 . ?
O7 In2 O19 88.13(17) 2_545 . ?
O13 In2 O15 77.89(17) . . ?
O19 In2 O13 89.49(19) . . ?
O19 In2 O15 96.45(17) . . ?
O1 P1 O3 108.8(3) . . ?
O1 P1 O4 105.0(2) . . ?
O2 P1 O1 112.0(3) . . ?
O2 P1 O3 113.6(3) . . ?
O2 P1 O4 111.3(3) . . ?
O3 P1 O4 105.7(3) . . ?
O5 P2 O6 110.8(3) . . ?
O5 P2 O7 113.5(3) . . ?
O5 P2 O8 111.1(3) . . ?
O6 P2 O8 105.7(2) . . ?
O7 P2 O6 109.0(3) . . ?
O7 P2 O8 106.3(3) . . ?
P1 O1 In1 134.9(3) . . ?
P1 O2 In2 145.7(3) . . ?
P1 O3 In1 137.6(3) . 2_645 ?
P1 O4 H4 109.5 . . ?
P2 O5 In1 145.0(3) . . ?
P2 O6 In2 134.5(3) . . ?
P2 O7 In2 139.4(3) . 2 ?
P2 O8 H8 109.5 . . ?
C1 O9 In1 113.6(4) . . ?
C2 O11 In1 114.9(5) . . ?
C3 O13 In2 112.9(4) . . ?
C4 O15 In2 113.8(4) . . ?
C5 O17 In1 130.6(4) . . ?
C11 O19 In2 130.7(4) . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C6 N1 H1A 109.5 . . ?
C6 N1 H1B 109.5 . . ?
C6 N1 H1C 109.5 . . ?
C8 N2 H2 125.0 . . ?
C10 N2 H2 125.0 . . ?
C10 N2 C8 109.9(8) . . ?
C9 N3 H3 125.3 . . ?
C10 N3 H3 125.3 . . ?
C10 N3 C9 109.3(7) . . ?
H4A N4 H4B 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
C12 N4 H4A 109.5 . . ?
C12 N4 H4B 109.5 . . ?
C12 N4 H4C 109.5 . . ?
C14 N5 H5 125.2 . . ?
C16 N5 H5 125.2 . . ?
C16 N5 C14 109.6(7) . . ?
C15 N6 H6 125.7 . . ?
C16 N6 H6 125.7 . . ?
C16 N6 C15 108.6(7) . . ?
O9 C1 C2 117.3(6) . . ?
O10 C1 O9 124.8(7) . . ?
O10 C1 C2 117.8(6) . . ?
O11 C2 C1 115.2(6) . . ?
O12 C2 O11 126.2(7) . . ?
O12 C2 C1 118.5(6) . . ?
O13 C3 C4 117.8(6) . . ?
O14 C3 O13 124.9(7) . . ?
O14 C3 C4 117.2(6) . . ?
O15 C4 C3 116.2(5) . . ?
O16 C4 O15 125.5(7) . . ?
O16 C4 C3 118.3(6) . . ?
O17 C5 C6 112.7(6) . . ?
O18 C5 O17 127.9(7) . . ?
O18 C5 C6 119.4(6) . . ?
N1 C6 C5 110.0(5) . . ?
N1 C6 H6A 106.4 . . ?
N1 C6 C7 113.2(6) . . ?
C5 C6 H6A 106.4 . . ?
C7 C6 C5 114.0(7) . . ?
C7 C6 H6A 106.4 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 C8 110.5(6) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
N2 C8 C7 124.9(7) . . ?
C9 C8 N2 105.8(7) . . ?
C9 C8 C7 129.2(8) . . ?
N3 C9 H9 126.4 . . ?
C8 C9 N3 107.1(8) . . ?
C8 C9 H9 126.4 . . ?
N2 C10 H10 126.2 . . ?
N3 C10 N2 107.7(8) . . ?
N3 C10 H10 126.2 . . ?
O19 C11 C12 113.7(5) . . ?
O20 C11 O19 127.0(7) . . ?
O20 C11 C12 119.2(6) . . ?
N4 C12 C11 109.7(5) . . ?
N4 C12 H12 106.5 . . ?
N4 C12 C13 112.4(6) . . ?
C11 C12 H12 106.5 . . ?
C13 C12 C11 114.7(7) . . ?
C13 C12 H12 106.5 . . ?
C12 C13 H13A 109.1 . . ?
C12 C13 H13B 109.1 . . ?
C12 C13 C14 112.6(6) . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
N5 C14 C13 122.8(7) . . ?
N5 C14 C15 107.1(6) . . ?
C15 C14 C13 130.1(8) . . ?
N6 C15 H15 127.3 . . ?
C14 C15 N6 105.4(8) . . ?
C14 C15 H15 127.3 . . ?
N5 C16 H16 125.4 . . ?
N6 C16 N5 109.3(7) . . ?
N6 C16 H16 125.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O4 H4 O6 0.82 1.94 2.729(6) 161.4 2_545 yes
O8 H8 O1 0.82 1.96 2.736(7) 156.7 2_655 yes
N1 H1A O5 0.89 2.37 2.941(7) 122.5 1_655 yes
N1 H1A O13 0.89 2.23 2.976(8) 140.5 2_655 yes
N1 H1B O4 0.89 2.11 2.933(7) 153.0 1_655 yes
N1 H1B O9 0.89 2.48 3.015(7) 119.4 1_655 yes
N1 H1C O7 0.89 2.23 2.978(7) 141.5 2_645 yes
N2 H2 O10 0.86 2.40 3.044(10) 131.7 1_655 yes
N3 H3 O14 0.86 2.31 2.936(8) 130.3 4_665 yes
N3 H3 O16 0.86 2.00 2.794(9) 152.2 4_665 yes
N4 H4A O3 0.89 2.21 3.051(7) 157.9 2 yes
N4 H4B O8 0.89 2.33 2.978(7) 129.5 1_455 yes
N4 H4B O15 0.89 2.22 2.958(7) 140.6 1_455 yes
N4 H4C O11 0.89 2.16 2.935(8) 144.4 2_545 yes
N5 H5 O10 0.86 1.95 2.785(9) 164.7 2 yes
N6 H6 O20 0.86 2.00 2.864(9) 177.1 3_566 yes

_olex2_date_sample_data_collection 2022-10-10
_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 1.778
_oxdiff_exptl_absorpt_empirical_full_min 0.588
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lyy1-141-12a
_database_code_depnum_ccdc_archive 'CCDC 2350045'
loop_
_audit_author_name
_audit_author_address
'Zhien Lin'
;Sichuan University
China
;
_audit_update_record             
;
2024-04-22 deposited with the CCDC.	2024-05-28 downloaded from the CCDC.
;
_audit_creation_date             2023-12-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C6 H2 Ga2 O20 P2, 2(C6 H11 N3 O2), C2 H2 O4'
_chemical_formula_sum            'C20 H26 Ga2 N6 O28 P2'
_chemical_formula_weight         999.85
_chemical_melting_point          ?
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'
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'
O O 0.0492 0.0322 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9866(5)
_cell_length_b                   9.6052(5)
_cell_length_c                   10.7764(6)
_cell_angle_alpha                89.094(4)
_cell_angle_beta                 89.075(5)
_cell_angle_gamma                87.698(5)
_cell_volume                     825.82(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4867
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.3510
_cell_measurement_theta_min      4.0750
_shelx_estimated_absorpt_T_max   0.687
_shelx_estimated_absorpt_T_min   0.396
_exptl_absorpt_coefficient_mu    4.057
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.010
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8580
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.073
_diffrn_reflns_theta_max         67.073
_diffrn_reflns_theta_min         4.103
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -107.00  35.00   1.00    1.00    --  -35.73   0.00-150.00  142
  2  ω   -105.00  -7.00   1.00    1.00    --  -35.73 -77.00-120.00   98
  3  ω     55.00 110.00   1.00    1.00    --   35.73-178.00  60.00   55
  4  ω     55.00 110.00   1.00    1.00    --   35.73-178.00-180.00   55
  5  ω     13.00 106.00   1.00    1.00    --   35.73  38.00  30.00   93
  6  ω     55.00 110.00   1.00    1.00    --   35.73-178.00 150.00   55
  7  ω      1.00  76.00   1.00    1.00    --   35.73 -99.00-180.00   75
  8  ω      1.00  76.00   1.00    1.00    --   35.73 -99.00  30.00   75
  9  ω     79.00 177.00   1.00    2.71    --  107.52  77.00   0.00   98
 10  ω     37.00 109.00   1.00    2.71    --  107.52 -94.00-150.00   72
 11  ω     82.00 178.00   1.00    2.71    --  107.52  30.00-180.00   96
 12  ω     37.00 109.00   1.00    2.71    --  107.52 -94.00   0.00   72
 13  ω     36.00 178.00   1.00    2.71    --  107.52   0.00 -30.00  142
 14  ω     38.00 128.00   1.00    2.71    --  107.52 -45.00   0.00   90
 15  ω     57.00 151.00   1.00    2.71    --  107.52 178.00  90.00   94
 16  ω     38.00 128.00   1.00    2.71    --  107.52 -45.00-150.00   90
 17  ω     36.00 112.00   1.00    2.71    --  107.52-111.00 120.00   76
 18  ω     40.00 128.00   1.00    2.71    --  107.52 -61.00  90.00   88
 19  ω     38.00 136.00   1.00    2.71    --  107.52 -77.00 -90.00   98
 20  ω    -58.00  35.00   1.00    1.00    --  -35.73  38.00  30.00   93
 21  ω   -104.00 -17.00   1.00    1.00    --  -35.73 -57.00 120.00   87
 22  ω      7.00 105.00   1.00    1.00    --   35.73  77.00 -30.00   98
 23  ω    -35.00  58.00   1.00    1.00    --   35.73 -38.00-150.00   93
 24  ω      7.00 105.00   1.00    1.00    --   35.73  77.00  60.00   98
 25  ω     57.00 110.00   1.00    1.00    --   35.73 178.00   0.00   53
 26  ω     82.00 178.00   1.00    2.71    --  107.52  30.00  90.00   96
 27  ω     79.00 177.00   1.00    2.71    --  107.52  77.00 -60.00   98
 28  ω     87.00 177.00   1.00    2.71    --  107.52  45.00 120.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0112332000
_diffrn_orient_matrix_UB_12      0.1584837000
_diffrn_orient_matrix_UB_13      -0.0203787000
_diffrn_orient_matrix_UB_21      -0.0625127000
_diffrn_orient_matrix_UB_22      -0.0140715000
_diffrn_orient_matrix_UB_23      -0.1335418000
_diffrn_orient_matrix_UB_31      -0.1823269000
_diffrn_orient_matrix_UB_32      0.0213768000
_diffrn_orient_matrix_UB_33      0.0468825000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2668
_reflns_number_total             2958
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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)'
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         2958
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0515
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0933P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1410
_refine_special_details          ?
_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,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
2.c Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3), C8(H8), C9(H9)
2.d Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C)
2.e Idealised tetrahedral OH refined as rotating group:
 O4(H4), O12(H12), O14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.28227(5) 0.34063(4) 0.47772(3) 0.01579(19) Uani 1 1 d . . . . .
P1 P 0.58473(11) 0.38720(8) 0.66679(8) 0.0172(2) Uani 1 1 d . . . . .
O1 O 0.4764(4) 0.3173(3) 0.5752(3) 0.0352(7) Uani 1 1 d . . . . .
O2 O 0.5178(4) 0.3731(3) 0.7976(3) 0.0352(7) Uani 1 1 d . . . . .
O3 O 0.6083(3) 0.5396(3) 0.6373(3) 0.0280(6) Uani 1 1 d . . . . .
O4 O 0.7648(3) 0.3141(3) 0.6526(3) 0.0320(6) Uani 1 1 d . . . . .
H4 H 0.755885 0.229619 0.647293 0.048 Uiso 1 1 calc GR . . . .
O5 O 0.1679(3) 0.1921(3) 0.5716(2) 0.0250(6) Uani 1 1 d . . . . .
O6 O 0.1626(4) -0.0394(3) 0.5845(3) 0.0361(7) Uani 1 1 d . . . . .
O7 O 0.3397(3) 0.1837(2) 0.3649(2) 0.0213(5) Uani 1 1 d . . . . .
O8 O 0.3192(5) -0.0439(3) 0.3507(3) 0.0435(8) Uani 1 1 d . . . . .
O9 O 0.1789(3) 0.4867(2) 0.5905(2) 0.0214(5) Uani 1 1 d . . . . .
O10 O -0.0547(3) 0.6207(3) 0.6126(2) 0.0229(5) Uani 1 1 d . . . . .
C1 C 0.1984(5) 0.0694(4) 0.5321(3) 0.0227(7) Uani 1 1 d . . . . .
C2 C 0.2928(5) 0.0675(4) 0.4046(3) 0.0239(8) Uani 1 1 d . . . . .
C3 C 0.0347(4) 0.5307(3) 0.5588(3) 0.0169(7) Uani 1 1 d . . . . .
O11 O 0.4905(3) 0.7193(3) 0.9189(3) 0.0329(6) Uani 1 1 d . . . . .
O12 O 0.2931(4) 0.6050(3) 1.0214(3) 0.0351(7) Uani 1 1 d . . . . .
H12 H 0.355913 0.611875 1.080211 0.053 Uiso 1 1 calc GR . . . .
N1 N 0.3285(4) 0.7318(3) 0.7082(3) 0.0233(6) Uani 1 1 d . . . . .
H1A H 0.263140 0.784939 0.659082 0.028 Uiso 1 1 calc GR . . . .
H1B H 0.364862 0.656329 0.667393 0.028 Uiso 1 1 calc GR . . . .
H1C H 0.415659 0.779676 0.731057 0.028 Uiso 1 1 calc GR . . . .
N2 N 0.0122(4) 0.8183(4) 1.0735(3) 0.0311(8) Uani 1 1 d . . . . .
H2 H 0.094238 0.867840 1.094416 0.037 Uiso 1 1 calc R . . . .
N3 N -0.2123(4) 0.7053(4) 1.0851(3) 0.0348(8) Uani 1 1 d . . . . .
H3 H -0.301224 0.667920 1.113810 0.042 Uiso 1 1 calc R . . . .
C4 C 0.3534(5) 0.6713(3) 0.9255(3) 0.0221(7) Uani 1 1 d . . . . .
C5 C 0.2312(4) 0.6890(3) 0.8202(3) 0.0189(7) Uani 1 1 d . . . . .
H5 H 0.178971 0.600323 0.805286 0.023 Uiso 1 1 calc R . . . .
C6 C 0.0948(4) 0.8027(4) 0.8464(3) 0.0236(7) Uani 1 1 d . . . . .
H6A H 0.148170 0.889940 0.860477 0.028 Uiso 1 1 calc R . . . .
H6B H 0.025724 0.815412 0.773525 0.028 Uiso 1 1 calc R . . . .
C7 C -0.0150(5) 0.7706(4) 0.9555(3) 0.0245(8) Uani 1 1 d . . . . .
C8 C -0.1564(5) 0.7005(4) 0.9630(4) 0.0303(9) Uani 1 1 d . . . . .
H8 H -0.207506 0.656634 0.898193 0.036 Uiso 1 1 calc R . . . .
C9 C -0.1087(6) 0.7756(5) 1.1497(4) 0.0380(10) Uani 1 1 d . . . . .
H9 H -0.117784 0.792867 1.234318 0.046 Uiso 1 1 calc R . . . .
O13 O 0.7058(4) 0.0227(3) 0.9522(3) 0.0420(8) Uani 1 1 d . . . . .
O14 O 0.4714(4) 0.0248(3) 0.8409(3) 0.0356(7) Uani 1 1 d . . . . .
H14 H 0.535392 0.038459 0.782073 0.053 Uiso 1 1 calc GR . . . .
C10 C 0.5567(5) 0.0137(4) 0.9431(4) 0.0278(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.891(3) . ?
Ga1 O3 1.903(3) 2_666 ?
Ga1 O5 1.980(3) . ?
Ga1 O7 1.986(2) . ?
Ga1 O9 2.013(2) . ?
Ga1 O10 2.093(2) 2_566 ?
P1 O1 1.506(3) . ?
P1 O2 1.506(3) . ?
P1 O3 1.512(3) . ?
P1 O4 1.582(3) . ?
O4 H4 0.8200 . ?
O5 C1 1.272(4) . ?
O6 C1 1.222(5) . ?
O7 C2 1.258(4) . ?
O8 C2 1.235(5) . ?
O9 C3 1.261(4) . ?
O10 C3 1.244(4) . ?
C1 C2 1.556(5) . ?
C3 C3 1.527(6) 2_566 ?
O11 C4 1.206(5) . ?
O12 H12 0.8200 . ?
O12 C4 1.301(5) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C5 1.486(4) . ?
N2 H2 0.8600 . ?
N2 C7 1.382(5) . ?
N2 C9 1.330(6) . ?
N3 H3 0.8600 . ?
N3 C8 1.383(5) . ?
N3 C9 1.306(6) . ?
C4 C5 1.512(5) . ?
C5 H5 0.9800 . ?
C5 C6 1.537(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.492(5) . ?
C7 C8 1.338(6) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
O13 C10 1.203(5) . ?
O14 H14 0.8200 . ?
O14 C10 1.305(5) . ?
C10 C10 1.539(8) 2_657 ?

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 O3 92.14(14) . 2_666 ?
O1 Ga1 O5 92.01(13) . . ?
O1 Ga1 O7 95.65(11) . . ?
O1 Ga1 O9 92.82(11) . . ?
O1 Ga1 O10 173.26(11) . 2_566 ?
O3 Ga1 O5 169.46(11) 2_666 . ?
O3 Ga1 O7 88.14(10) 2_666 . ?
O3 Ga1 O9 98.62(10) 2_666 . ?
O3 Ga1 O10 90.39(12) 2_666 2_566 ?
O5 Ga1 O7 81.82(10) . . ?
O5 Ga1 O9 90.84(10) . . ?
O5 Ga1 O10 86.58(11) . 2_566 ?
O7 Ga1 O9 168.96(10) . . ?
O7 Ga1 O10 90.68(10) . 2_566 ?
O9 Ga1 O10 80.62(9) . 2_566 ?
O1 P1 O3 113.47(17) . . ?
O1 P1 O4 105.68(16) . . ?
O2 P1 O1 111.79(18) . . ?
O2 P1 O3 108.97(16) . . ?
O2 P1 O4 111.27(17) . . ?
O3 P1 O4 105.47(15) . . ?
P1 O1 Ga1 144.16(17) . . ?
P1 O3 Ga1 141.74(16) . 2_666 ?
P1 O4 H4 109.5 . . ?
C1 O5 Ga1 114.8(2) . . ?
C2 O7 Ga1 114.0(2) . . ?
C3 O9 Ga1 114.0(2) . . ?
C3 O10 Ga1 111.8(2) . 2_566 ?
O5 C1 C2 112.9(3) . . ?
O6 C1 O5 126.6(4) . . ?
O6 C1 C2 120.6(3) . . ?
O7 C2 C1 115.6(3) . . ?
O8 C2 O7 124.5(4) . . ?
O8 C2 C1 119.9(3) . . ?
O9 C3 C3 116.5(4) . 2_566 ?
O10 C3 O9 126.4(3) . . ?
O10 C3 C3 117.1(4) . 2_566 ?
C4 O12 H12 109.5 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C5 N1 H1A 109.5 . . ?
C5 N1 H1B 109.5 . . ?
C5 N1 H1C 109.5 . . ?
C7 N2 H2 125.4 . . ?
C9 N2 H2 125.4 . . ?
C9 N2 C7 109.3(4) . . ?
C8 N3 H3 125.4 . . ?
C9 N3 H3 125.4 . . ?
C9 N3 C8 109.2(3) . . ?
O11 C4 O12 125.2(4) . . ?
O11 C4 C5 121.4(3) . . ?
O12 C4 C5 113.4(3) . . ?
N1 C5 C4 107.2(3) . . ?
N1 C5 H5 109.7 . . ?
N1 C5 C6 108.3(3) . . ?
C4 C5 H5 109.7 . . ?
C4 C5 C6 112.2(3) . . ?
C6 C5 H5 109.7 . . ?
C5 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C7 C6 C5 113.6(3) . . ?
C7 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
N2 C7 C6 123.3(3) . . ?
C8 C7 N2 106.1(3) . . ?
C8 C7 C6 130.5(3) . . ?
N3 C8 H8 126.3 . . ?
C7 C8 N3 107.3(4) . . ?
C7 C8 H8 126.3 . . ?
N2 C9 H9 126.0 . . ?
N3 C9 N2 108.1(4) . . ?
N3 C9 H9 126.0 . . ?
C10 O14 H14 109.5 . . ?
O13 C10 O14 126.4(4) . . ?
O13 C10 C10 121.7(5) . 2_657 ?
O14 C10 C10 111.9(4) . 2_657 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O4 H4 O8 0.82 1.90 2.708(4) 166.0 2_656 yes
O12 H12 O2 0.82 1.68 2.503(4) 179.1 2_667 yes
N1 H1A O6 0.89 2.00 2.845(4) 157.6 1_565 yes
N1 H1B O3 0.89 2.23 2.940(4) 136.9 . yes
N1 H1B O9 0.89 2.41 2.992(4) 122.9 . yes
N1 H1C O7 0.89 2.23 2.897(4) 131.0 2_666 yes
N1 H1C O11 0.89 2.18 2.630(4) 110.5 . yes
N2 H2 O13 0.86 2.00 2.779(5) 150.2 2_667 yes
N3 H3 O2 0.86 2.01 2.853(4) 165.5 2_567 yes
O14 H14 O8 0.82 1.83 2.644(4) 172.4 2_656 yes

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 O5 C1 O6 168.8(3) . . . . ?
Ga1 O5 C1 C2 -10.5(4) . . . . ?
Ga1 O7 C2 O8 -178.2(3) . . . . ?
Ga1 O7 C2 C1 0.6(4) . . . . ?
Ga1 O9 C3 O10 -179.8(3) . . . . ?
Ga1 O9 C3 C3 -1.1(5) . . . 2_566 ?
Ga1 O10 C3 O9 179.3(3) 2_566 . . . ?
Ga1 O10 C3 C3 0.6(5) 2_566 . . 2_566 ?
O1 P1 O3 Ga1 -71.2(3) . . . 2_666 ?
O2 P1 O1 Ga1 84.1(4) . . . . ?
O2 P1 O3 Ga1 163.6(3) . . . 2_666 ?
O3 Ga1 O1 P1 74.2(4) 2_666 . . . ?
O3 P1 O1 Ga1 -39.6(4) . . . . ?
O4 P1 O1 Ga1 -154.7(3) . . . . ?
O4 P1 O3 Ga1 44.0(3) . . . 2_666 ?
O5 Ga1 O1 P1 -115.5(4) . . . . ?
O5 C1 C2 O7 6.7(5) . . . . ?
O5 C1 C2 O8 -174.5(4) . . . . ?
O6 C1 C2 O7 -172.6(4) . . . . ?
O6 C1 C2 O8 6.2(6) . . . . ?
O7 Ga1 O1 P1 162.5(4) . . . . ?
O9 Ga1 O1 P1 -24.6(4) . . . . ?
O11 C4 C5 N1 16.5(4) . . . . ?
O11 C4 C5 C6 -102.2(4) . . . . ?
O12 C4 C5 N1 -165.7(3) . . . . ?
O12 C4 C5 C6 75.7(4) . . . . ?
N1 C5 C6 C7 178.6(3) . . . . ?
N2 C7 C8 N3 -0.5(5) . . . . ?
C4 C5 C6 C7 -63.4(4) . . . . ?
C5 C6 C7 N2 95.2(4) . . . . ?
C5 C6 C7 C8 -88.1(5) . . . . ?
C6 C7 C8 N3 -177.6(4) . . . . ?
C7 N2 C9 N3 -1.1(5) . . . . ?
C8 N3 C9 N2 0.7(5) . . . . ?
C9 N2 C7 C6 178.4(4) . . . . ?
C9 N2 C7 C8 1.0(5) . . . . ?
C9 N3 C8 C7 -0.1(5) . . . . ?

_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 2.059
_oxdiff_exptl_absorpt_empirical_full_min 0.687
