# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_FJU-117
_database_code_depnum_ccdc_archive 'CCDC 2103677'
loop_
_audit_author_name
_audit_author_address
'QinHui Song'
;Fujian Normal University
China
;
_audit_update_record             
;
2021-11-13 deposited with the CCDC.	2022-04-04 downloaded from the CCDC.
;
_audit_creation_date             2021-11-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H24 In N2 O8'
_chemical_formula_sum            'C40 H24 In N2 O8'
_chemical_formula_weight         775.43
_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'

_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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   27.6108(16)
_cell_length_b                   20.8482(6)
_cell_length_c                   27.5192(17)
_cell_angle_alpha                90
_cell_angle_beta                 114.497(7)
_cell_angle_gamma                90
_cell_volume                     14415.1(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9500
_cell_measurement_temperature    99.97(10)
_cell_measurement_theta_max      67.8260
_cell_measurement_theta_min      4.2240
_shelx_estimated_absorpt_T_max   0.848
_shelx_estimated_absorpt_T_min   0.674
_exptl_absorpt_coefficient_mu    2.852
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59521
_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            'metallic orangish orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    0.715
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3128
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            40438
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.926
_diffrn_reflns_theta_min         3.518
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5148
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -45.00   1.00    3.50    --  -40.45 -38.00 150.00   69
  2  ω     17.00  63.00   1.00    3.50    --   40.45  38.00 -90.00   46
  3  ω     24.00  56.00   1.00    3.50    --   40.45-125.00-150.00   32
  4  ω     77.00 117.00   1.00   10.00    --  103.24-125.00   0.00   40
  5  ω    124.00 174.00   1.00   10.00    --  103.24  45.00 150.00   50
  6  ω    106.00 174.00   1.00   10.00    --  103.24 125.00-180.00   68
  7  ω     81.00 108.00   1.00   10.00    --  103.24  45.00 150.00   27
  8  ω    138.00 176.00   1.00   10.00    --  103.24 125.00 -90.00   38
  9  ω     87.00 126.00   1.00   10.00    --  103.24 -61.00   0.00   39
 10  ω    -67.00 -29.00   1.00    3.50    --  -40.70  57.00 -30.00   38
 11  ω    -19.00   7.00   1.00    3.50    --  -40.70  57.00 -30.00   26
 12  ω     73.00 116.00   1.00   10.00    --  103.24-125.00-150.00   43
 13  ω    134.00 160.00   1.00   10.00    --  103.24  30.00-180.00   26
 14  ω     82.00 108.00   1.00   10.00    --  103.24  30.00-180.00   26
 15  ω      7.00  32.00   1.00    3.50    --  -40.70  57.00 -60.00   25
 16  ω    -65.00  12.00   1.00    3.50    --  -40.70  38.00 120.00   77
 17  ω    -85.00 -59.00   1.00    3.50    --  -40.70 125.00 -60.00   26
 18  ω     98.00 154.00   1.00   10.00    --  103.24 125.00  90.00   56
 19  ω     85.00 128.00   1.00   10.00    --  103.24 -30.00 -30.00   43
 20  ω     42.00  77.00   1.00   10.00    --  103.24 -30.00 -30.00   35
 21  ω     43.00  78.00   1.00   10.00    --  103.24 -61.00-150.00   35
 22  ω     37.00  83.00   1.00   10.00    --  103.24 -61.00 -30.00   46
 23  ω      8.00  75.00   1.00    3.50    --   40.70  77.00 -30.00   67
;
_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      -0.0600879000
_diffrn_orient_matrix_UB_12      0.0118264000
_diffrn_orient_matrix_UB_13      -0.0185075000
_diffrn_orient_matrix_UB_21      -0.0041359000
_diffrn_orient_matrix_UB_22      0.0204892000
_diffrn_orient_matrix_UB_23      -0.0553525000
_diffrn_orient_matrix_UB_31      -0.0114083000
_diffrn_orient_matrix_UB_32      -0.0699790000
_diffrn_orient_matrix_UB_33      -0.0195687000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9252
_reflns_number_total             13945
_reflns_odcompleteness_completeness 99.82
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.133
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_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     388
_refine_ls_number_reflns         13945
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0522
_refine_ls_restrained_S_all      1.030
_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)+(0.0916P)²+5.9154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.1734
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C13(H13), C14(H14), C10(H10), C11(H11),
 C16(H16), C17(H17), C19(H19), C20(H20), C26(H26), C25(H25), C23(H23), C22(H22),
  C30(H30), C29(H29), C34(H34), C32(H32), C40(H40), C41(H41), C37(H37), C38(H38)
1.b Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C6,C7), C12(C13,C14,C9,C10,C11), C15(C16,C17,C18,C19,C20),
 C21(C26,C25,C24,C23,C22), C31(C30,C29,C28,C34,C32), C39(C40,C41,C36,C37,C38)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
C1 C 0.45945(19) 0.3833(2) 0.78240(18) 0.0754(11) Uani 1 1 d . . . . .
C2 C 0.45506(13) 0.39117(13) 0.72795(8) 0.0737(11) Uani 1 1 d G . . . .
C3 C 0.47450(13) 0.44668(12) 0.71442(10) 0.0831(13) Uani 1 1 d G . . . .
H3 H 0.4890 0.4791 0.7396 0.100 Uiso 1 1 calc R U . . .
C4 C 0.47230(14) 0.45378(11) 0.66332(12) 0.0942(16) Uani 1 1 d G . . . .
H4 H 0.4853 0.4909 0.6543 0.113 Uiso 1 1 calc R U . . .
C5 C 0.45066(15) 0.40537(13) 0.62576(9) 0.0864(14) Uani 1 1 d G . . . .
C6 C 0.43122(14) 0.34986(11) 0.63929(10) 0.0859(14) Uani 1 1 d G . . . .
H6 H 0.4167 0.3175 0.6142 0.103 Uiso 1 1 calc R U . . .
C7 C 0.43342(13) 0.34276(11) 0.69039(11) 0.0812(13) Uani 1 1 d G . . . .
H7 H 0.4204 0.3056 0.6994 0.097 Uiso 1 1 calc R U . . .
C8 C 0.47604(17) 0.21873(17) 0.44548(18) 0.0663(10) Uani 1 1 d . . . . .
C12 C 0.45453(14) 0.36686(10) 0.54217(10) 0.0816(13) Uani 1 1 d G . . . .
C13 C 0.42830(13) 0.37023(11) 0.48686(10) 0.0803(13) Uani 1 1 d G . . . .
H13 H 0.4060 0.4047 0.4708 0.096 Uiso 1 1 calc R U . . .
C14 C 0.43539(12) 0.32207(12) 0.45549(8) 0.0781(12) Uani 1 1 d G . . . .
H14 H 0.4178 0.3243 0.4185 0.094 Uiso 1 1 calc R U . . .
C9 C 0.46871(12) 0.27053(10) 0.47943(9) 0.0684(10) Uani 1 1 d G . . . .
C10 C 0.49494(11) 0.26716(11) 0.53474(10) 0.0759(11) Uani 1 1 d G . . . .
H10 H 0.5172 0.2327 0.5508 0.091 Uiso 1 1 calc R U . . .
C11 C 0.48785(13) 0.31533(12) 0.56611(7) 0.0838(14) Uani 1 1 d G . . . .
H11 H 0.5054 0.3131 0.6031 0.101 Uiso 1 1 calc R U . . .
C15 C 0.42666(14) 0.47633(11) 0.55055(13) 0.0953(17) Uani 1 1 d G . . . .
C16 C 0.45641(12) 0.51593(14) 0.53270(13) 0.0983(17) Uani 1 1 d G . . . .
H16 H 0.4897 0.5027 0.5356 0.118 Uiso 1 1 calc R U . . .
C17 C 0.43646(13) 0.57536(12) 0.51053(14) 0.0909(15) Uani 1 1 d G . . . .
H17 H 0.4564 0.6019 0.4986 0.109 Uiso 1 1 calc R U . . .
C18 C 0.38677(13) 0.59519(10) 0.50620(13) 0.0843(14) Uani 1 1 d G . . . .
C19 C 0.35702(11) 0.55558(13) 0.52405(14) 0.0933(15) Uani 1 1 d G . . . .
H19 H 0.3238 0.5688 0.5212 0.112 Uiso 1 1 calc R U . . .
C20 C 0.37697(14) 0.49615(12) 0.54623(14) 0.0981(16) Uani 1 1 d G . . . .
H20 H 0.3571 0.4697 0.5582 0.118 Uiso 1 1 calc R U . . .
C21 C 0.36552(13) 0.65999(10) 0.48385(12) 0.0793(12) Uani 1 1 d G . . . .
C26 C 0.33650(13) 0.69484(12) 0.50572(11) 0.0820(13) Uani 1 1 d G . . . .
H26 H 0.3319 0.6789 0.5351 0.098 Uiso 1 1 calc R U . . .
C25 C 0.31435(13) 0.75355(12) 0.48371(13) 0.0844(13) Uani 1 1 d G . . . .
H25 H 0.2949 0.7769 0.4983 0.101 Uiso 1 1 calc R U . . .
C24 C 0.32121(13) 0.77742(11) 0.43982(13) 0.0832(13) Uani 1 1 d G . . . .
C23 C 0.35023(14) 0.74258(13) 0.41795(12) 0.0932(16) Uani 1 1 d G . . . .
H23 H 0.3548 0.7586 0.3886 0.112 Uiso 1 1 calc R U . . .
C22 C 0.37239(13) 0.68387(12) 0.43996(13) 0.0882(14) Uani 1 1 d G . . . .
H22 H 0.3918 0.6606 0.4253 0.106 Uiso 1 1 calc R U . . .
C27 C 0.42395(18) 1.04034(19) 0.39880(17) 0.0675(10) Uani 1 1 d . . . . .
C31 C 0.32801(10) 0.88786(11) 0.41322(12) 0.0754(11) Uani 1 1 d G . . . .
C30 C 0.38223(10) 0.88902(10) 0.44577(10) 0.0708(11) Uani 1 1 d G . . . .
H30 H 0.3976 0.8562 0.4703 0.085 Uiso 1 1 calc R U . . .
C29 C 0.41347(8) 0.93924(12) 0.44174(10) 0.0673(10) Uani 1 1 d G . . . .
H29 H 0.4498 0.9400 0.4635 0.081 Uiso 1 1 calc R U . . .
C28 C 0.39050(10) 0.98829(10) 0.40515(11) 0.0679(10) Uani 1 1 d G . . . .
C34 C 0.33628(10) 0.98712(11) 0.37260(11) 0.0802(12) Uani 1 1 d G . . . .
H34 H 0.3209 1.0199 0.3481 0.096 Uiso 1 1 calc R U . . .
C32 C 0.30504(8) 0.93691(13) 0.37663(11) 0.0812(12) Uani 1 1 d G . . . .
H32 H 0.2688 0.9361 0.3548 0.097 Uiso 1 1 calc R U . . .
C35 C 0.08571(18) 0.86068(19) 0.40083(17) 0.0687(10) Uani 1 1 d . . . . .
C39 C 0.24326(9) 0.84552(13) 0.41008(13) 0.0788(12) Uani 1 1 d G . . . .
C40 C 0.22794(10) 0.90020(11) 0.42901(12) 0.0805(12) Uani 1 1 d G . . . .
H40 H 0.2522 0.9333 0.4441 0.097 Uiso 1 1 calc R U . . .
C41 C 0.17638(11) 0.90545(10) 0.42544(12) 0.0763(11) Uani 1 1 d G . . . .
H41 H 0.1661 0.9420 0.4381 0.092 Uiso 1 1 calc R U . . .
C36 C 0.14015(9) 0.85603(12) 0.40295(12) 0.0721(11) Uani 1 1 d G . . . .
C37 C 0.15547(10) 0.80135(11) 0.38403(12) 0.0787(12) Uani 1 1 d G . . . .
H37 H 0.1312 0.7683 0.3690 0.094 Uiso 1 1 calc R U . . .
C38 C 0.20702(12) 0.79610(10) 0.38760(13) 0.0854(13) Uani 1 1 d G . . . .
H38 H 0.2173 0.7595 0.3749 0.102 Uiso 1 1 calc R U . . .
In1 In 0.48690(2) 0.37376(2) 0.88737(2) 0.06336(11) Uani 1 1 d . . . . .
N1 N 0.4470(2) 0.41530(17) 0.57365(17) 0.1060(16) Uani 1 1 d . . . . .
N2 N 0.29618(16) 0.83628(16) 0.41638(18) 0.0869(12) Uani 1 1 d . . . . .
O1 O 0.45344(12) 0.22342(12) 0.39528(11) 0.0712(7) Uani 1 1 d . . . . .
O2 O 0.50422(12) 0.17043(12) 0.46778(11) 0.0699(7) Uani 1 1 d . . . . .
O3 O 0.48203(13) 0.42732(14) 0.81671(12) 0.0800(8) Uani 1 1 d . . . . .
O4 O 0.44425(14) 0.33274(15) 0.79679(12) 0.0823(8) Uani 1 1 d . . . . .
O5 O 0.47433(12) 1.03488(12) 0.42210(11) 0.0690(7) Uani 1 1 d . . . . .
O6 O 0.40339(11) 1.08957(12) 0.37057(12) 0.0716(7) Uani 1 1 d . . . . .
O7 O 0.07216(11) 0.90917(13) 0.41952(12) 0.0704(7) Uani 1 1 d . . . . .
O8 O 0.05210(12) 0.81602(12) 0.37901(12) 0.0725(7) 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
C1 C2 1.462(5) . ?
C1 In1 2.673(4) . ?
C1 O3 1.279(5) . ?
C1 O4 1.257(5) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 H3 0.9300 . ?
C3 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C5 N1 1.410(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.3900 . ?
C7 H7 0.9300 . ?
C8 C9 1.496(4) . ?
C8 In1 2.601(4) 8_554 ?
C8 O1 1.262(5) . ?
C8 O2 1.265(5) . ?
C12 C13 1.3900 . ?
C12 C11 1.3900 . ?
C12 N1 1.401(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.3900 . ?
C14 H14 0.9300 . ?
C14 C9 1.3900 . ?
C9 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C11 1.3900 . ?
C11 H11 0.9300 . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C15 N1 1.429(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.3900 . ?
C17 H17 0.9300 . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
C18 C21 1.500(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.3900 . ?
C20 H20 0.9300 . ?
C21 C26 1.3900 . ?
C21 C22 1.3900 . ?
C26 H26 0.9300 . ?
C26 C25 1.3900 . ?
C25 H25 0.9300 . ?
C25 C24 1.3900 . ?
C24 C23 1.3900 . ?
C24 N2 1.425(4) . ?
C23 H23 0.9300 . ?
C23 C22 1.3900 . ?
C22 H22 0.9300 . ?
C27 C28 1.482(4) . ?
C27 In1 2.604(4) 8_564 ?
C27 O5 1.273(5) . ?
C27 O6 1.270(5) . ?
C31 C30 1.3900 . ?
C31 C32 1.3900 . ?
C31 N2 1.414(4) . ?
C30 H30 0.9300 . ?
C30 C29 1.3900 . ?
C29 H29 0.9300 . ?
C29 C28 1.3900 . ?
C28 C34 1.3900 . ?
C34 H34 0.9300 . ?
C34 C32 1.3900 . ?
C32 H32 0.9300 . ?
C35 C36 1.483(5) . ?
C35 In1 2.611(4) 3_454 ?
C35 O7 1.259(5) . ?
C35 O8 1.275(5) . ?
C39 C40 1.3900 . ?
C39 C38 1.3900 . ?
C39 N2 1.412(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.3900 . ?
C41 H41 0.9300 . ?
C41 C36 1.3900 . ?
C36 C37 1.3900 . ?
C37 H37 0.9300 . ?
C37 C38 1.3900 . ?
C38 H38 0.9300 . ?
In1 C8 2.601(4) 8 ?
In1 C27 2.604(4) 8_565 ?
In1 C35 2.611(5) 3_545 ?
In1 O1 2.274(2) 8 ?
In1 O2 2.258(3) 8 ?
In1 O3 2.198(3) . ?
In1 O4 2.428(3) . ?
In1 O5 2.222(2) 8_565 ?
In1 O6 2.287(3) 8_565 ?
In1 O7 2.268(3) 3_545 ?
In1 O8 2.255(3) 3_545 ?
O1 In1 2.274(2) 8_554 ?
O2 In1 2.258(3) 8_554 ?
O5 In1 2.222(2) 8_564 ?
O6 In1 2.287(3) 8_564 ?
O7 In1 2.268(3) 3_454 ?
O8 In1 2.255(3) 3_454 ?

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
C2 C1 In1 169.2(3) . . ?
O3 C1 C2 118.9(4) . . ?
O3 C1 In1 54.7(2) . . ?
O4 C1 C2 121.4(4) . . ?
O4 C1 In1 65.1(2) . . ?
O4 C1 O3 119.6(4) . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 C7 120.0 . . ?
C7 C2 C1 120.5(3) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 N1 118.5(3) . . ?
C6 C5 N1 121.4(3) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
C9 C8 In1 178.2(3) . 8_554 ?
O1 C8 C9 119.6(3) . . ?
O1 C8 In1 61.0(2) . 8_554 ?
O1 C8 O2 121.2(4) . . ?
O2 C8 C9 119.2(4) . . ?
O2 C8 In1 60.2(2) . 8_554 ?
C13 C12 C11 120.0 . . ?
C13 C12 N1 119.8(3) . . ?
C11 C12 N1 120.2(3) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C9 C14 C13 120.0 . . ?
C9 C14 H14 120.0 . . ?
C14 C9 C8 119.8(2) . . ?
C14 C9 C10 120.0 . . ?
C10 C9 C8 120.2(2) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C16 C15 C20 120.0 . . ?
C16 C15 N1 120.4(3) . . ?
C20 C15 N1 119.6(3) . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 C21 120.5(2) . . ?
C19 C18 C21 119.5(2) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C15 C20 H20 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 H20 120.0 . . ?
C26 C21 C18 119.40(19) . . ?
C26 C21 C22 120.0 . . ?
C22 C21 C18 120.53(19) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C24 N2 119.1(2) . . ?
C23 C24 C25 120.0 . . ?
C23 C24 N2 120.8(2) . . ?
C24 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C28 C27 In1 176.3(3) . 8_564 ?
O5 C27 C28 118.7(3) . . ?
O5 C27 In1 58.49(19) . 8_564 ?
O6 C27 C28 121.4(4) . . ?
O6 C27 In1 61.4(2) . 8_564 ?
O6 C27 O5 119.9(4) . . ?
C30 C31 C32 120.0 . . ?
C30 C31 N2 120.3(2) . . ?
C32 C31 N2 119.7(2) . . ?
C31 C30 H30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C28 C27 120.3(2) . . ?
C29 C28 C34 120.0 . . ?
C34 C28 C27 119.6(2) . . ?
C28 C34 H34 120.0 . . ?
C32 C34 C28 120.0 . . ?
C32 C34 H34 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C32 C31 120.0 . . ?
C34 C32 H32 120.0 . . ?
C36 C35 In1 174.2(3) . 3_454 ?
O7 C35 C36 120.3(4) . . ?
O7 C35 In1 60.3(2) . 3_454 ?
O7 C35 O8 119.8(4) . . ?
O8 C35 C36 119.9(3) . . ?
O8 C35 In1 59.7(2) . 3_454 ?
C40 C39 C38 120.0 . . ?
C40 C39 N2 121.8(2) . . ?
C38 C39 N2 118.1(2) . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C36 C41 C40 120.0 . . ?
C36 C41 H41 120.0 . . ?
C41 C36 C35 120.0(2) . . ?
C41 C36 C37 120.0 . . ?
C37 C36 C35 120.0(2) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38 120.0 . . ?
C8 In1 C1 131.79(14) 8 . ?
C8 In1 C27 100.53(12) 8 8_565 ?
C8 In1 C35 102.44(13) 8 3_545 ?
C27 In1 C1 100.09(13) 8_565 . ?
C27 In1 C35 139.93(13) 8_565 3_545 ?
C35 In1 C1 88.42(14) 3_545 . ?
O1 In1 C1 103.01(13) 8 . ?
O1 In1 C8 29.03(11) 8 8 ?
O1 In1 C27 106.45(11) 8 8_565 ?
O1 In1 C35 109.60(12) 8 3_545 ?
O1 In1 O4 75.00(10) 8 . ?
O1 In1 O6 84.36(10) 8 8_565 ?
O2 In1 C1 159.99(12) 8 . ?
O2 In1 C8 29.10(11) 8 8 ?
O2 In1 C27 92.46(11) 8 8_565 ?
O2 In1 C35 91.95(12) 8 3_545 ?
O2 In1 O1 58.13(10) 8 8 ?
O2 In1 O4 132.68(10) 8 . ?
O2 In1 O6 96.93(10) 8 8_565 ?
O2 In1 O7 89.25(10) 8 3_545 ?
O3 In1 C1 28.36(12) . . ?
O3 In1 C8 160.14(13) . 8 ?
O3 In1 C27 87.62(11) . 8_565 ?
O3 In1 C35 81.69(12) . 3_545 ?
O3 In1 O1 131.24(11) . 8 ?
O3 In1 O2 170.08(11) . 8 ?
O3 In1 O4 56.29(11) . . ?
O3 In1 O5 88.96(10) . 8_565 ?
O3 In1 O6 87.98(11) . 8_565 ?
O3 In1 O7 81.51(12) . 3_545 ?
O3 In1 O8 86.53(10) . 3_545 ?
O4 In1 C1 28.02(12) . . ?
O4 In1 C8 103.86(12) . 8 ?
O4 In1 C27 107.60(13) . 8_565 ?
O4 In1 C35 98.18(12) . 3_545 ?
O5 In1 C1 112.11(12) 8_565 . ?
O5 In1 C8 107.02(11) 8_565 8 ?
O5 In1 C27 29.24(11) 8_565 8_565 ?
O5 In1 C35 111.64(12) 8_565 3_545 ?
O5 In1 O1 125.48(10) 8_565 8 ?
O5 In1 O2 86.31(10) 8_565 8 ?
O5 In1 O4 130.37(11) 8_565 . ?
O5 In1 O6 58.42(10) 8_565 8_565 ?
O5 In1 O7 82.82(10) 8_565 3_545 ?
O5 In1 O8 140.80(11) 8_565 3_545 ?
O6 In1 C1 86.93(12) 8_565 . ?
O6 In1 C8 90.49(12) 8_565 8 ?
O6 In1 C27 29.20(11) 8_565 8_565 ?
O6 In1 C35 165.97(11) 8_565 3_545 ?
O6 In1 O4 83.75(10) 8_565 . ?
O7 In1 C1 100.41(13) 3_545 . ?
O7 In1 C8 111.54(12) 3_545 8 ?
O7 In1 C27 111.46(12) 3_545 8_565 ?
O7 In1 C35 28.83(11) 3_545 3_545 ?
O7 In1 O1 130.53(11) 3_545 8 ?
O7 In1 O4 119.88(10) 3_545 . ?
O7 In1 O6 140.04(10) 3_545 8_565 ?
O8 In1 C1 79.05(12) 3_545 . ?
O8 In1 C8 88.13(11) 3_545 8 ?
O8 In1 C27 168.64(11) 3_545 8_565 ?
O8 In1 C35 29.23(11) 3_545 3_545 ?
O8 In1 O1 84.69(10) 3_545 8 ?
O8 In1 O2 91.64(10) 3_545 8 ?
O8 In1 O4 77.01(11) 3_545 . ?
O8 In1 O6 159.77(10) 3_545 8_565 ?
O8 In1 O7 58.00(10) 3_545 3_545 ?
C5 N1 C15 115.6(3) . . ?
C12 N1 C5 123.8(3) . . ?
C12 N1 C15 119.9(3) . . ?
C31 N2 C24 119.1(3) . . ?
C39 N2 C24 117.1(3) . . ?
C39 N2 C31 121.8(3) . . ?
C8 O1 In1 90.0(2) . 8_554 ?
C8 O2 In1 90.7(2) . 8_554 ?
C1 O3 In1 96.9(3) . . ?
C1 O4 In1 86.9(3) . . ?
C27 O5 In1 92.3(2) . 8_564 ?
C27 O6 In1 89.4(2) . 8_564 ?
C35 O7 In1 90.9(3) . 3_454 ?
C35 O8 In1 91.0(2) . 3_454 ?

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
C1 C2 C3 C4 177.7(3) . . . . ?
C1 C2 C7 C6 -177.7(3) . . . . ?
C2 C1 O3 In1 -169.6(3) . . . . ?
C2 C1 O4 In1 170.2(4) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C5 N1 177.3(4) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C4 C5 N1 C12 143.8(4) . . . . ?
C4 C5 N1 C15 -45.7(5) . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C6 C5 N1 C12 -38.9(6) . . . . ?
C6 C5 N1 C15 131.6(4) . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C8 C9 C10 C11 -179.8(3) . . . . ?
C12 C13 C14 C9 0.0 . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C13 C12 N1 C5 150.8(4) . . . . ?
C13 C12 N1 C15 -19.3(6) . . . . ?
C13 C14 C9 C8 179.8(3) . . . . ?
C13 C14 C9 C10 0.0 . . . . ?
C14 C9 C10 C11 0.0 . . . . ?
C9 C8 O1 In1 -178.0(3) . . . 8_554 ?
C9 C8 O2 In1 178.0(3) . . . 8_554 ?
C9 C10 C11 C12 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C11 C12 N1 C5 -28.7(6) . . . . ?
C11 C12 N1 C15 161.1(3) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C16 C15 N1 C5 123.0(4) . . . . ?
C16 C15 N1 C12 -66.0(6) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C16 C17 C18 C21 178.2(3) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C17 C18 C21 C26 -142.4(2) . . . . ?
C17 C18 C21 C22 40.8(3) . . . . ?
C18 C19 C20 C15 0.0 . . . . ?
C18 C21 C26 C25 -176.8(3) . . . . ?
C18 C21 C22 C23 176.8(3) . . . . ?
C19 C18 C21 C26 35.8(3) . . . . ?
C19 C18 C21 C22 -141.1(2) . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C20 C15 N1 C5 -56.7(5) . . . . ?
C20 C15 N1 C12 114.3(4) . . . . ?
C21 C18 C19 C20 -178.2(3) . . . . ?
C21 C26 C25 C24 0.0 . . . . ?
C26 C21 C22 C23 0.0 . . . . ?
C26 C25 C24 C23 0.0 . . . . ?
C26 C25 C24 N2 177.2(4) . . . . ?
C25 C24 C23 C22 0.0 . . . . ?
C25 C24 N2 C31 121.7(3) . . . . ?
C25 C24 N2 C39 -42.4(5) . . . . ?
C24 C23 C22 C21 0.0 . . . . ?
C23 C24 N2 C31 -61.1(5) . . . . ?
C23 C24 N2 C39 134.7(3) . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
C27 C28 C34 C32 177.1(3) . . . . ?
C31 C30 C29 C28 0.0 . . . . ?
C30 C31 C32 C34 0.0 . . . . ?
C30 C31 N2 C24 -19.3(5) . . . . ?
C30 C31 N2 C39 144.1(3) . . . . ?
C30 C29 C28 C27 -177.1(3) . . . . ?
C30 C29 C28 C34 0.0 . . . . ?
C29 C28 C34 C32 0.0 . . . . ?
C28 C27 O5 In1 177.3(3) . . . 8_564 ?
C28 C27 O6 In1 -177.4(3) . . . 8_564 ?
C28 C34 C32 C31 0.0 . . . . ?
C32 C31 C30 C29 0.0 . . . . ?
C32 C31 N2 C24 159.4(3) . . . . ?
C32 C31 N2 C39 -37.1(5) . . . . ?
C35 C36 C37 C38 -177.9(3) . . . . ?
C39 C40 C41 C36 0.0 . . . . ?
C40 C39 C38 C37 0.0 . . . . ?
C40 C39 N2 C24 127.7(3) . . . . ?
C40 C39 N2 C31 -36.0(5) . . . . ?
C40 C41 C36 C35 177.9(3) . . . . ?
C40 C41 C36 C37 0.0 . . . . ?
C41 C36 C37 C38 0.0 . . . . ?
C36 C35 O7 In1 173.3(3) . . . 3_454 ?
C36 C35 O8 In1 -173.3(3) . . . 3_454 ?
C36 C37 C38 C39 0.0 . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C38 C39 N2 C24 -47.8(5) . . . . ?
C38 C39 N2 C31 148.5(3) . . . . ?
In1 C1 C2 C3 -52.7(16) . . . . ?
In1 C1 C2 C7 125.0(15) . . . . ?
N1 C5 C6 C7 -177.3(4) . . . . ?
N1 C12 C13 C14 -179.6(4) . . . . ?
N1 C12 C11 C10 179.5(4) . . . . ?
N1 C15 C16 C17 -179.7(4) . . . . ?
N1 C15 C20 C19 179.7(4) . . . . ?
N2 C24 C23 C22 -177.1(4) . . . . ?
N2 C31 C30 C29 178.8(3) . . . . ?
N2 C31 C32 C34 -178.8(3) . . . . ?
N2 C39 C40 C41 -175.4(3) . . . . ?
N2 C39 C38 C37 175.6(3) . . . . ?
O1 C8 C9 C14 2.6(5) . . . . ?
O1 C8 C9 C10 -177.6(3) . . . . ?
O1 C8 O2 In1 -0.9(4) . . . 8_554 ?
O2 C8 C9 C14 -176.3(3) . . . . ?
O2 C8 C9 C10 3.5(5) . . . . ?
O2 C8 O1 In1 0.9(4) . . . 8_554 ?
O3 C1 C2 C3 -1.3(5) . . . . ?
O3 C1 C2 C7 176.4(3) . . . . ?
O3 C1 O4 In1 -5.7(4) . . . . ?
O4 C1 C2 C3 -177.2(3) . . . . ?
O4 C1 C2 C7 0.5(5) . . . . ?
O4 C1 O3 In1 6.4(5) . . . . ?
O5 C27 C28 C29 9.1(5) . . . . ?
O5 C27 C28 C34 -168.0(3) . . . . ?
O5 C27 O6 In1 2.2(4) . . . 8_564 ?
O6 C27 C28 C29 -171.3(3) . . . . ?
O6 C27 C28 C34 11.6(5) . . . . ?
O6 C27 O5 In1 -2.3(4) . . . 8_564 ?
O7 C35 C36 C41 -0.3(5) . . . . ?
O7 C35 C36 C37 177.6(3) . . . . ?
O7 C35 O8 In1 5.3(4) . . . 3_454 ?
O8 C35 C36 C41 178.3(3) . . . . ?
O8 C35 C36 C37 -3.8(5) . . . . ?
O8 C35 O7 In1 -5.3(4) . . . 3_454 ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
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 0.077 0.346 -0.036 9142 2531 ' '

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.761
_oxdiff_exptl_absorpt_empirical_full_min 0.706
####################################################################### 
# 
# 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_FJU-118a
_database_code_depnum_ccdc_archive 'CCDC 2108253'
loop_
_audit_author_name
_audit_author_address
'QinHui Song'
;Fujian Normal University
China
;
_audit_update_record             
;
2021-11-13 deposited with the CCDC.	2022-04-04 downloaded from the CCDC.
;
_audit_creation_date             2021-11-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H33 In N2 O8, 0.5(H2 O)'
_chemical_formula_sum            'C44 H34 In N2 O8.50'
_chemical_formula_weight         841.55
_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'

_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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   27.0347(11)
_cell_length_b                   20.9978(7)
_cell_length_c                   26.5900(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.465(4)
_cell_angle_gamma                90
_cell_volume                     14998.3(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4509
_cell_measurement_temperature    393.01(10)
_cell_measurement_theta_max      54.3270
_cell_measurement_theta_min      4.0870
_shelx_estimated_absorpt_T_max   0.607
_shelx_estimated_absorpt_T_min   0.306
_exptl_absorpt_coefficient_mu    2.769
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53159
_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            light
_exptl_crystal_colour_modifier   light
_exptl_crystal_density_diffrn    0.745
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3432
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_unetI/netI     0.0712
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            29224
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         4.102
_diffrn_ambient_temperature      393
_diffrn_detector_area_resol_mean 10.5148
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00   1.00   1.00   10.00    --  -40.57  57.00 -90.00   68
  2  ω    -46.00  -8.00   1.00   10.00    --  -40.57 125.00 -60.00   38
  3  ω    -79.00  21.00   1.00   10.00    --  -40.57  19.00-180.00  100
  4  ω     45.00 126.00   1.00   30.00    --  103.24 -45.00 -90.00   81
  5  ω     40.00  97.00   1.00   30.00    --  103.24-125.00 150.00   57
  6  ω     86.00 117.00   1.00   30.00    --  103.24  30.00-180.00   31
  7  ω     78.00 109.00   1.00   30.00    --  103.24  30.00  90.00   31
  8  ω     97.00 173.00   1.00   30.00    --  103.24  45.00  90.00   76
  9  ω    152.00 177.00   1.00   30.00    --  103.24  30.00-180.00   25
 10  ω     38.00 123.00   1.00   30.00    --  103.24 -45.00  90.00   85
 11  ω     21.00 108.00   1.00   30.00    --  103.24 -94.00-120.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6791
_reflns_number_total             13154
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.914
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         13154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1570
_refine_ls_R_factor_gt           0.0945
_refine_ls_restrained_S_all      1.049
_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)+(0.1800P)²+7.2201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2531
_refine_ls_wR_factor_ref         0.3320
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: H9A(0.5) H9B(0.5)
2.a Riding coordinates:
 O9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C40(H40), C28(H28), C43(H43), C41(H41), C32(H32), C44(H44), C19(H19),
 C33(H33), C11(H11), C24(H24), C7(H7), C21(H21), C14(H14), C13(H13), C4(H4),
 C36(H36), C35(H35), C10(H10), C3(H3), C6(H6)
2.c Tetrahedral OH refined with riding coordinates:
 O1(H1)
2.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C22(H22A,H22B,H22C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C)
;
_atom_sites_solution_hydrogens   mixed
_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
In1 In 0.31277(2) -0.14063(3) 0.61873(2) 0.0868(3) Uani 1 1 d . . . . .
O4 O 0.7388(2) 0.1004(3) 0.5899(3) 0.1046(18) Uani 1 1 d . . . . .
O5 O 0.3002(2) 0.8107(3) 0.5403(3) 0.1070(18) Uani 1 1 d . . . . .
O6 O 0.3431(3) 0.7636(3) 0.6034(3) 0.119(2) Uani 1 1 d . . . . .
O7 O 0.3406(3) 0.6646(3) 0.1985(2) 0.118(2) Uani 1 1 d . . . . .
O8 O 0.3108(3) 0.5690(4) 0.1854(3) 0.122(2) Uani 1 1 d . . . . .
N1 N 0.3737(3) 0.5666(3) 0.4258(3) 0.105(2) Uani 1 1 d . . . . .
O3 O 0.7361(3) 0.1856(3) 0.6366(3) 0.119(2) Uani 1 1 d . . . . .
O2 O 0.3742(3) -0.0898(4) 0.6011(3) 0.139(3) Uani 1 1 d . . . . .
N2 N 0.5055(3) 0.1481(3) 0.5526(4) 0.111(3) Uani 1 1 d . . . . .
C42 C 0.3648(4) 0.5749(4) 0.3724(3) 0.101(3) Uani 1 1 d . . . . .
C37 C 0.3266(3) 0.7649(4) 0.5572(4) 0.096(2) Uani 1 1 d . . . . .
O1 O 0.3221(3) -0.0460(4) 0.5435(5) 0.170(4) Uani 1 1 d . . . . .
H1 H 0.3123 -0.0824 0.5373 0.256 Uiso 1 1 calc R U . . .
C31 C 0.3619(4) 0.6149(4) 0.4590(3) 0.099(3) Uani 1 1 d . . . . .
C39 C 0.3447(4) 0.5964(4) 0.2690(3) 0.099(3) Uani 1 1 d . . . . .
C26 C 0.3934(4) 0.5069(4) 0.4443(4) 0.099(2) Uani 1 1 d . . . . .
C38 C 0.3325(3) 0.6096(5) 0.2143(4) 0.100(3) Uani 1 1 d . . . . .
C17 C 0.4865(3) 0.2089(4) 0.5337(5) 0.107(3) Uani 1 1 d . . . . .
C20 C 0.4505(4) 0.3262(4) 0.4985(4) 0.104(3) Uani 1 1 d . . . . .
C40 C 0.3689(4) 0.6425(4) 0.3002(3) 0.100(3) Uani 1 1 d . . . . .
H40 H 0.3785 0.6804 0.2861 0.120 Uiso 1 1 calc R U . . .
C16 C 0.4981(4) 0.2310(4) 0.4877(5) 0.109(3) Uani 1 1 d . . . . .
C34 C 0.3377(4) 0.7106(4) 0.5248(3) 0.095(2) Uani 1 1 d . . . . .
C9 C 0.6586(3) 0.1416(4) 0.5975(4) 0.099(3) Uani 1 1 d . . . . .
C27 C 0.4417(4) 0.4904(4) 0.4382(4) 0.101(3) Uani 1 1 d . . . . .
C23 C 0.4305(4) 0.3887(5) 0.4804(4) 0.106(3) Uani 1 1 d . . . . .
C28 C 0.4590(4) 0.4310(4) 0.4557(4) 0.107(3) Uani 1 1 d . . . . .
H28 H 0.4912 0.4192 0.4506 0.129 Uiso 1 1 calc R U . . .
C43 C 0.3440(4) 0.5280(4) 0.3408(4) 0.110(3) Uani 1 1 d . . . . .
H43 H 0.3360 0.4887 0.3539 0.132 Uiso 1 1 calc R U . . .
C8 C 0.7143(4) 0.1426(4) 0.6091(4) 0.096(2) Uani 1 1 d . . . . .
C5 C 0.4720(3) 0.0964(4) 0.5542(4) 0.107(3) Uani 1 1 d . . . . .
C12 C 0.5566(3) 0.1445(4) 0.5694(4) 0.103(3) Uani 1 1 d . . . . .
C41 C 0.3791(4) 0.6330(4) 0.3518(4) 0.103(3) Uani 1 1 d . . . . .
H41 H 0.3950 0.6643 0.3725 0.124 Uiso 1 1 calc R U . . .
C18 C 0.4566(4) 0.2439(4) 0.5628(4) 0.110(3) Uani 1 1 d . . . . .
C32 C 0.3244(4) 0.6581(4) 0.4446(3) 0.101(3) Uani 1 1 d . . . . .
H32 H 0.3064 0.6544 0.4128 0.122 Uiso 1 1 calc R U . . .
C44 C 0.3350(4) 0.5395(5) 0.2891(4) 0.118(3) Uani 1 1 d . . . . .
H44 H 0.3220 0.5070 0.2678 0.141 Uiso 1 1 calc R U . . .
C19 C 0.4391(4) 0.3031(5) 0.5443(4) 0.113(3) Uani 1 1 d . . . . .
H19 H 0.4193 0.3274 0.5634 0.136 Uiso 1 1 calc R U . . .
C33 C 0.3132(4) 0.7055(4) 0.4757(3) 0.101(3) Uani 1 1 d . . . . .
H33 H 0.2890 0.7352 0.4643 0.122 Uiso 1 1 calc R U . . .
C11 C 0.5848(4) 0.0920(4) 0.5576(4) 0.113(3) Uani 1 1 d . . . . .
H11 H 0.5695 0.0576 0.5400 0.135 Uiso 1 1 calc R U . . .
C24 C 0.3835(4) 0.4087(4) 0.4867(4) 0.111(3) Uani 1 1 d . . . . .
H24 H 0.3635 0.3818 0.5034 0.133 Uiso 1 1 calc R U . . .
C7 C 0.3932(4) 0.0486(5) 0.5271(5) 0.121(3) Uani 1 1 d . . . . .
H7 H 0.3631 0.0493 0.5064 0.145 Uiso 1 1 calc R U . . .
C2 C 0.4022(4) 0.0005(4) 0.5617(4) 0.110(3) Uani 1 1 d . . . . .
C21 C 0.4803(4) 0.2900(4) 0.4702(4) 0.113(3) Uani 1 1 d . . . . .
H21 H 0.4884 0.3053 0.4394 0.136 Uiso 1 1 calc R U . . .
C14 C 0.6309(4) 0.1927(4) 0.6096(4) 0.116(3) Uani 1 1 d . . . . .
H14 H 0.6464 0.2264 0.6278 0.139 Uiso 1 1 calc R U . . .
C1 C 0.3630(5) -0.0477(5) 0.5676(6) 0.127(4) Uani 1 1 d . . . . .
C13 C 0.5800(3) 0.1950(4) 0.5952(5) 0.118(3) Uani 1 1 d . . . . .
H13 H 0.5617 0.2305 0.6029 0.141 Uiso 1 1 calc R U . . .
C4 C 0.4818(4) 0.0465(5) 0.5890(5) 0.122(4) Uani 1 1 d . . . . .
H4 H 0.5118 0.0453 0.6098 0.147 Uiso 1 1 calc R U . . .
C36 C 0.3851(5) 0.6188(5) 0.5076(4) 0.117(3) Uani 1 1 d . . . . .
H36 H 0.4092 0.5889 0.5189 0.140 Uiso 1 1 calc R U . . .
C25 C 0.3641(4) 0.4661(4) 0.4697(4) 0.108(3) Uani 1 1 d . . . . .
C35 C 0.3735(4) 0.6655(5) 0.5394(4) 0.119(3) Uani 1 1 d . . . . .
H35 H 0.3902 0.6672 0.5719 0.143 Uiso 1 1 calc R U . . .
C10 C 0.6355(4) 0.0912(4) 0.5721(5) 0.114(3) Uani 1 1 d . . . . .
H10 H 0.6542 0.0560 0.5644 0.137 Uiso 1 1 calc R U . . .
C3 C 0.4474(4) -0.0002(5) 0.5924(5) 0.126(4) Uani 1 1 d . . . . .
H3 H 0.4542 -0.0330 0.6156 0.151 Uiso 1 1 calc R U . . .
C6 C 0.4277(4) 0.0960(5) 0.5224(5) 0.123(3) Uani 1 1 d . . . . .
H6 H 0.4212 0.1275 0.4979 0.148 Uiso 1 1 calc R U . . .
C15 C 0.5296(5) 0.1924(5) 0.4552(5) 0.145(4) Uani 1 1 d . . . . .
H15A H 0.5635 0.1924 0.4702 0.217 Uiso 1 1 calc R U . . .
H15B H 0.5277 0.2109 0.4220 0.217 Uiso 1 1 calc R U . . .
H15C H 0.5174 0.1494 0.4526 0.217 Uiso 1 1 calc R U . . .
C22 C 0.4449(6) 0.2219(7) 0.6134(5) 0.167(6) Uani 1 1 d . . . . .
H22A H 0.4618 0.1824 0.6218 0.251 Uiso 1 1 calc R U . . .
H22B H 0.4096 0.2158 0.6126 0.251 Uiso 1 1 calc R U . . .
H22C H 0.4558 0.2534 0.6385 0.251 Uiso 1 1 calc R U . . .
C29 C 0.4753(4) 0.5355(6) 0.4134(5) 0.134(4) Uani 1 1 d . . . . .
H29A H 0.4662 0.5353 0.3775 0.200 Uiso 1 1 calc R U . . .
H29B H 0.5092 0.5221 0.4208 0.200 Uiso 1 1 calc R U . . .
H29C H 0.4716 0.5778 0.4263 0.200 Uiso 1 1 calc R U . . .
C30 C 0.3115(5) 0.4834(6) 0.4775(6) 0.162(6) Uani 1 1 d . . . . .
H30A H 0.3098 0.5279 0.4853 0.243 Uiso 1 1 calc R U . . .
H30B H 0.3012 0.4588 0.5049 0.243 Uiso 1 1 calc R U . . .
H30C H 0.2899 0.4745 0.4471 0.243 Uiso 1 1 calc R U . . .
O9 O 0.2500 0.9023(3) 0.5000 0.0606(13) Uani 1 2 d S T P . .
H9A H 0.2554 0.9279 0.4754 0.073 Uiso 0.5 1 d R U P . .
H9B H 0.2226 0.9125 0.5117 0.073 Uiso 0.5 1 d R U P . .


_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 O4 2.227(6) 6 ?
In1 O5 2.313(6) 1_545 ?
In1 O6 2.226(7) 1_545 ?
In1 O7 2.227(6) 8 ?
In1 O8 2.332(7) 8 ?
In1 O3 2.374(7) 6 ?
In1 O2 2.073(7) . ?
In1 C37 2.625(9) 1_545 ?
In1 C38 2.619(10) 8 ?
In1 C8 2.645(9) 6 ?
O4 In1 2.227(6) 6_655 ?
O4 C8 1.249(11) . ?
O5 In1 2.313(6) 1_565 ?
O5 C37 1.252(10) . ?
O6 In1 2.226(7) 1_565 ?
O6 C37 1.260(11) . ?
O7 In1 2.227(6) 8_554 ?
O7 C38 1.256(12) . ?
O8 In1 2.332(7) 8_554 ?
O8 C38 1.249(12) . ?
N1 C42 1.424(11) . ?
N1 C31 1.405(11) . ?
N1 C26 1.427(10) . ?
O3 In1 2.374(7) 6_655 ?
O3 C8 1.265(11) . ?
O2 C1 1.268(15) . ?
N2 C17 1.445(11) . ?
N2 C5 1.417(11) . ?
N2 C12 1.406(12) . ?
C42 C43 1.373(13) . ?
C42 C41 1.410(12) . ?
C37 In1 2.625(9) 1_565 ?
C37 C34 1.479(12) . ?
O1 H1 0.8200 . ?
O1 C1 1.215(16) . ?
C31 C32 1.383(12) . ?
C31 C36 1.374(13) . ?
C39 C38 1.481(13) . ?
C39 C40 1.391(13) . ?
C39 C44 1.346(13) . ?
C26 C27 1.376(13) . ?
C26 C25 1.393(13) . ?
C38 In1 2.619(10) 8_554 ?
C17 C16 1.376(14) . ?
C17 C18 1.390(14) . ?
C20 C23 1.479(12) . ?
C20 C19 1.377(14) . ?
C20 C21 1.390(13) . ?
C40 H40 0.9300 . ?
C40 C41 1.383(13) . ?
C16 C21 1.389(13) . ?
C16 C15 1.516(14) . ?
C34 C33 1.401(12) . ?
C34 C35 1.378(13) . ?
C9 C8 1.502(13) . ?
C9 C14 1.369(13) . ?
C9 C10 1.368(13) . ?
C27 C28 1.394(12) . ?
C27 C29 1.514(14) . ?
C23 C28 1.389(13) . ?
C23 C24 1.368(13) . ?
C28 H28 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.390(13) . ?
C8 In1 2.645(9) 6_655 ?
C5 C4 1.404(13) . ?
C5 C6 1.387(14) . ?
C12 C11 1.396(12) . ?
C12 C13 1.377(13) . ?
C41 H41 0.9300 . ?
C18 C19 1.399(12) . ?
C18 C22 1.491(15) . ?
C32 H32 0.9300 . ?
C32 C33 1.350(12) . ?
C44 H44 0.9300 . ?
C19 H19 0.9300 . ?
C33 H33 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.382(14) . ?
C24 H24 0.9300 . ?
C24 C25 1.371(12) . ?
C7 H7 0.9300 . ?
C7 C2 1.367(14) . ?
C7 C6 1.380(13) . ?
C2 C1 1.487(13) . ?
C2 C3 1.391(15) . ?
C21 H21 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.386(13) . ?
C13 H13 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.361(13) . ?
C36 H36 0.9300 . ?
C36 C35 1.354(14) . ?
C25 C30 1.504(14) . ?
C35 H35 0.9300 . ?
C10 H10 0.9300 . ?
C3 H3 0.9300 . ?
C6 H6 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
O9 H9A 0.8708 . ?
O9 H9B 0.8625 . ?

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
O4 In1 O5 79.7(2) 6 1_545 ?
O4 In1 O7 127.4(3) 6 8 ?
O4 In1 O8 85.5(2) 6 8 ?
O4 In1 O3 56.6(2) 6 6 ?
O4 In1 C37 104.9(3) 6 1_545 ?
O4 In1 C38 108.5(3) 6 8 ?
O4 In1 C8 28.1(3) 6 6 ?
O5 In1 O8 163.2(2) 1_545 8 ?
O5 In1 O3 87.8(2) 1_545 6 ?
O5 In1 C37 28.5(3) 1_545 1_545 ?
O5 In1 C38 167.9(3) 1_545 8 ?
O5 In1 C8 82.0(3) 1_545 6 ?
O6 In1 O4 128.0(3) 1_545 6 ?
O6 In1 O5 57.1(2) 1_545 1_545 ?
O6 In1 O7 83.0(3) 1_545 8 ?
O6 In1 O8 139.7(3) 1_545 8 ?
O6 In1 O3 91.5(3) 1_545 6 ?
O6 In1 C37 28.6(3) 1_545 1_545 ?
O6 In1 C38 111.3(3) 1_545 8 ?
O6 In1 C8 110.9(3) 1_545 6 ?
O7 In1 O5 139.4(3) 8 1_545 ?
O7 In1 O8 57.0(2) 8 8 ?
O7 In1 O3 85.9(3) 8 6 ?
O7 In1 C37 111.5(3) 8 1_545 ?
O7 In1 C38 28.6(3) 8 8 ?
O7 In1 C8 108.5(3) 8 6 ?
O8 In1 O3 90.5(3) 8 6 ?
O8 In1 C37 168.3(3) 8 1_545 ?
O8 In1 C38 28.5(3) 8 8 ?
O8 In1 C8 88.6(3) 8 6 ?
O3 In1 C37 90.8(3) 6 1_545 ?
O3 In1 C38 89.5(3) 6 8 ?
O3 In1 C8 28.5(3) 6 6 ?
O2 In1 O4 116.0(3) . 6 ?
O2 In1 O5 93.6(3) . 1_545 ?
O2 In1 O6 95.8(3) . 1_545 ?
O2 In1 O7 98.0(3) . 8 ?
O2 In1 O8 85.8(3) . 8 ?
O2 In1 O3 172.1(3) . 6 ?
O2 In1 C37 94.2(3) . 1_545 ?
O2 In1 C38 90.6(3) . 8 ?
O2 In1 C8 144.0(4) . 6 ?
C37 In1 C8 98.1(3) 1_545 6 ?
C38 In1 C37 139.9(3) 8 1_545 ?
C38 In1 C8 101.0(3) 8 6 ?
C8 O4 In1 94.9(6) . 6_655 ?
C37 O5 In1 89.8(6) . 1_565 ?
C37 O6 In1 93.6(6) . 1_565 ?
C38 O7 In1 93.3(6) . 8_554 ?
C38 O8 In1 88.7(6) . 8_554 ?
C42 N1 C26 117.7(7) . . ?
C31 N1 C42 120.9(7) . . ?
C31 N1 C26 121.3(7) . . ?
C8 O3 In1 87.7(6) . 6_655 ?
C1 O2 In1 112.5(8) . . ?
C5 N2 C17 118.9(7) . . ?
C12 N2 C17 117.2(7) . . ?
C12 N2 C5 123.9(7) . . ?
C43 C42 N1 122.3(8) . . ?
C43 C42 C41 119.7(8) . . ?
C41 C42 N1 118.0(8) . . ?
O5 C37 In1 61.7(5) . 1_565 ?
O5 C37 O6 119.4(9) . . ?
O5 C37 C34 121.9(9) . . ?
O6 C37 In1 57.8(5) . 1_565 ?
O6 C37 C34 118.6(8) . . ?
C34 C37 In1 176.0(7) . 1_565 ?
C1 O1 H1 109.5 . . ?
C32 C31 N1 120.8(8) . . ?
C36 C31 N1 121.5(8) . . ?
C36 C31 C32 117.6(8) . . ?
C40 C39 C38 119.5(8) . . ?
C44 C39 C38 121.7(9) . . ?
C44 C39 C40 118.7(8) . . ?
C27 C26 N1 120.1(9) . . ?
C27 C26 C25 120.1(8) . . ?
C25 C26 N1 119.7(9) . . ?
O7 C38 In1 58.1(5) . 8_554 ?
O7 C38 C39 118.2(9) . . ?
O8 C38 In1 62.9(5) . 8_554 ?
O8 C38 O7 120.7(9) . . ?
O8 C38 C39 120.8(9) . . ?
C39 C38 In1 176.3(8) . 8_554 ?
C16 C17 N2 120.0(9) . . ?
C16 C17 C18 121.3(9) . . ?
C18 C17 N2 118.7(10) . . ?
C19 C20 C23 119.4(9) . . ?
C19 C20 C21 119.1(8) . . ?
C21 C20 C23 121.5(9) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 C39 121.3(9) . . ?
C41 C40 H40 119.3 . . ?
C17 C16 C21 119.6(9) . . ?
C17 C16 C15 121.7(9) . . ?
C21 C16 C15 118.7(11) . . ?
C33 C34 C37 119.7(8) . . ?
C35 C34 C37 123.2(9) . . ?
C35 C34 C33 117.0(8) . . ?
C14 C9 C8 120.3(9) . . ?
C10 C9 C8 120.3(8) . . ?
C10 C9 C14 119.4(9) . . ?
C26 C27 C28 118.3(9) . . ?
C26 C27 C29 121.1(8) . . ?
C28 C27 C29 120.6(9) . . ?
C28 C23 C20 121.4(9) . . ?
C24 C23 C20 122.8(9) . . ?
C24 C23 C28 115.8(8) . . ?
C27 C28 H28 118.4 . . ?
C23 C28 C27 123.1(9) . . ?
C23 C28 H28 118.4 . . ?
C42 C43 H43 120.2 . . ?
C42 C43 C44 119.6(9) . . ?
C44 C43 H43 120.2 . . ?
O4 C8 In1 57.0(5) . 6_655 ?
O4 C8 O3 120.7(9) . . ?
O4 C8 C9 118.1(9) . . ?
O3 C8 In1 63.7(5) . 6_655 ?
O3 C8 C9 121.3(9) . . ?
C9 C8 In1 173.6(8) . 6_655 ?
C4 C5 N2 121.2(9) . . ?
C6 C5 N2 119.9(8) . . ?
C6 C5 C4 118.9(9) . . ?
C11 C12 N2 120.9(9) . . ?
C13 C12 N2 119.7(8) . . ?
C13 C12 C11 119.3(9) . . ?
C42 C41 H41 120.8 . . ?
C40 C41 C42 118.5(8) . . ?
C40 C41 H41 120.8 . . ?
C17 C18 C19 118.1(10) . . ?
C17 C18 C22 122.3(9) . . ?
C19 C18 C22 119.6(10) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 121.5(9) . . ?
C33 C32 H32 119.2 . . ?
C39 C44 C43 121.9(9) . . ?
C39 C44 H44 119.1 . . ?
C43 C44 H44 119.1 . . ?
C20 C19 C18 121.5(9) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C34 C33 H33 119.6 . . ?
C32 C33 C34 120.8(8) . . ?
C32 C33 H33 119.6 . . ?
C12 C11 H11 120.1 . . ?
C10 C11 C12 119.7(9) . . ?
C10 C11 H11 120.1 . . ?
C23 C24 H24 118.1 . . ?
C23 C24 C25 123.8(10) . . ?
C25 C24 H24 118.1 . . ?
C2 C7 H7 119.2 . . ?
C2 C7 C6 121.5(10) . . ?
C6 C7 H7 119.2 . . ?
C7 C2 C1 119.9(11) . . ?
C7 C2 C3 118.7(9) . . ?
C3 C2 C1 121.3(11) . . ?
C20 C21 H21 119.8 . . ?
C16 C21 C20 120.5(10) . . ?
C16 C21 H21 119.8 . . ?
C9 C14 H14 119.5 . . ?
C9 C14 C13 121.0(10) . . ?
C13 C14 H14 119.5 . . ?
O2 C1 C2 115.6(12) . . ?
O1 C1 O2 121.5(10) . . ?
O1 C1 C2 122.8(13) . . ?
C12 C13 C14 119.8(9) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C5 C4 H4 119.9 . . ?
C3 C4 C5 120.1(10) . . ?
C3 C4 H4 119.9 . . ?
C31 C36 H36 119.4 . . ?
C35 C36 C31 121.2(9) . . ?
C35 C36 H36 119.4 . . ?
C26 C25 C30 121.2(9) . . ?
C24 C25 C26 118.9(9) . . ?
C24 C25 C30 119.9(10) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 C34 121.8(9) . . ?
C36 C35 H35 119.1 . . ?
C9 C10 C11 120.8(9) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(10) . . ?
C4 C3 H3 119.5 . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.7(10) . . ?
C7 C6 H6 120.2 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H9A O9 H9B 109.9 . . ?

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
In1 O4 C8 O3 -3.4(9) 6_655 . . . ?
In1 O4 C8 C9 175.2(7) 6_655 . . . ?
In1 O5 C37 O6 4.1(9) 1_565 . . . ?
In1 O5 C37 C34 -178.0(8) 1_565 . . . ?
In1 O6 C37 O5 -4.3(9) 1_565 . . . ?
In1 O6 C37 C34 177.8(7) 1_565 . . . ?
In1 O7 C38 O8 -6.0(10) 8_554 . . . ?
In1 O7 C38 C39 -179.7(7) 8_554 . . . ?
In1 O8 C38 O7 5.7(9) 8_554 . . . ?
In1 O8 C38 C39 179.3(8) 8_554 . . . ?
In1 O3 C8 O4 3.2(9) 6_655 . . . ?
In1 O3 C8 C9 -175.4(8) 6_655 . . . ?
In1 O2 C1 O1 -11.3(15) . . . . ?
In1 O2 C1 C2 166.0(7) . . . . ?
O5 C37 C34 C33 -8.4(14) . . . . ?
O5 C37 C34 C35 167.8(10) . . . . ?
O6 C37 C34 C33 169.5(9) . . . . ?
O6 C37 C34 C35 -14.3(15) . . . . ?
N1 C42 C43 C44 178.4(10) . . . . ?
N1 C42 C41 C40 -177.7(9) . . . . ?
N1 C31 C32 C33 -178.7(9) . . . . ?
N1 C31 C36 C35 -180.0(11) . . . . ?
N1 C26 C27 C28 -178.4(9) . . . . ?
N1 C26 C27 C29 1.8(15) . . . . ?
N1 C26 C25 C24 179.3(9) . . . . ?
N1 C26 C25 C30 1.0(16) . . . . ?
N2 C17 C16 C21 -179.0(9) . . . . ?
N2 C17 C16 C15 1.5(16) . . . . ?
N2 C17 C18 C19 179.1(9) . . . . ?
N2 C17 C18 C22 2.0(16) . . . . ?
N2 C5 C4 C3 175.1(11) . . . . ?
N2 C5 C6 C7 -174.2(10) . . . . ?
N2 C12 C11 C10 176.4(10) . . . . ?
N2 C12 C13 C14 -177.0(10) . . . . ?
C42 N1 C31 C32 27.2(15) . . . . ?
C42 N1 C31 C36 -156.4(11) . . . . ?
C42 N1 C26 C27 69.9(13) . . . . ?
C42 N1 C26 C25 -111.9(11) . . . . ?
C42 C43 C44 C39 -2.2(18) . . . . ?
C37 C34 C33 C32 176.9(9) . . . . ?
C37 C34 C35 C36 -175.5(11) . . . . ?
C31 N1 C42 C43 -136.0(11) . . . . ?
C31 N1 C42 C41 45.5(14) . . . . ?
C31 N1 C26 C27 -112.2(11) . . . . ?
C31 N1 C26 C25 66.0(13) . . . . ?
C31 C32 C33 C34 -3.4(16) . . . . ?
C31 C36 C35 C34 1(2) . . . . ?
C39 C40 C41 C42 0.8(15) . . . . ?
C26 N1 C42 C43 41.9(15) . . . . ?
C26 N1 C42 C41 -136.6(10) . . . . ?
C26 N1 C31 C32 -150.6(10) . . . . ?
C26 N1 C31 C36 25.8(16) . . . . ?
C26 C27 C28 C23 -2.3(16) . . . . ?
C38 C39 C40 C41 177.3(9) . . . . ?
C38 C39 C44 C43 -176.7(10) . . . . ?
C17 N2 C5 C4 -153.8(11) . . . . ?
C17 N2 C5 C6 23.5(17) . . . . ?
C17 N2 C12 C11 -137.9(11) . . . . ?
C17 N2 C12 C13 38.2(16) . . . . ?
C17 C16 C21 C20 -0.8(16) . . . . ?
C17 C18 C19 C20 0.6(17) . . . . ?
C20 C23 C28 C27 -179.7(10) . . . . ?
C20 C23 C24 C25 -179.3(10) . . . . ?
C40 C39 C38 O7 -6.5(14) . . . . ?
C40 C39 C38 O8 179.8(9) . . . . ?
C40 C39 C44 C43 6.7(17) . . . . ?
C16 C17 C18 C19 -0.9(16) . . . . ?
C16 C17 C18 C22 -178.0(12) . . . . ?
C9 C14 C13 C12 1.7(18) . . . . ?
C27 C26 C25 C24 -2.6(16) . . . . ?
C27 C26 C25 C30 179.1(11) . . . . ?
C23 C20 C19 C18 179.3(10) . . . . ?
C23 C20 C21 C16 -179.2(10) . . . . ?
C23 C24 C25 C26 0.4(17) . . . . ?
C23 C24 C25 C30 178.7(12) . . . . ?
C28 C23 C24 C25 0.8(17) . . . . ?
C43 C42 C41 C40 3.8(15) . . . . ?
C8 C9 C14 C13 174.1(10) . . . . ?
C8 C9 C10 C11 -174.7(10) . . . . ?
C5 N2 C17 C16 -109.5(11) . . . . ?
C5 N2 C17 C18 70.5(14) . . . . ?
C5 N2 C12 C11 43.3(17) . . . . ?
C5 N2 C12 C13 -140.6(11) . . . . ?
C5 C4 C3 C2 0.1(19) . . . . ?
C12 N2 C17 C16 71.6(14) . . . . ?
C12 N2 C17 C18 -108.3(11) . . . . ?
C12 N2 C5 C4 24.9(17) . . . . ?
C12 N2 C5 C6 -157.8(11) . . . . ?
C12 C11 C10 C9 -0.5(17) . . . . ?
C41 C42 C43 C44 -3.2(17) . . . . ?
C18 C17 C16 C21 1.0(16) . . . . ?
C18 C17 C16 C15 -178.5(11) . . . . ?
C32 C31 C36 C35 -3.5(18) . . . . ?
C44 C39 C38 O7 176.9(10) . . . . ?
C44 C39 C38 O8 3.2(15) . . . . ?
C44 C39 C40 C41 -6.0(16) . . . . ?
C19 C20 C23 C28 141.0(11) . . . . ?
C19 C20 C23 C24 -38.9(16) . . . . ?
C19 C20 C21 C16 0.5(16) . . . . ?
C33 C34 C35 C36 0.8(17) . . . . ?
C11 C12 C13 C14 -0.8(17) . . . . ?
C24 C23 C28 C27 0.2(16) . . . . ?
C7 C2 C1 O2 -178.7(11) . . . . ?
C7 C2 C1 O1 -1.5(18) . . . . ?
C7 C2 C3 C4 1.1(19) . . . . ?
C2 C7 C6 C5 -2.0(19) . . . . ?
C21 C20 C23 C28 -39.3(16) . . . . ?
C21 C20 C23 C24 140.8(11) . . . . ?
C21 C20 C19 C18 -0.4(17) . . . . ?
C14 C9 C8 O4 -167.8(9) . . . . ?
C14 C9 C8 O3 10.7(15) . . . . ?
C14 C9 C10 C11 1.3(17) . . . . ?
C1 C2 C3 C4 -175.6(11) . . . . ?
C13 C12 C11 C10 0.3(17) . . . . ?
C4 C5 C6 C7 3.1(18) . . . . ?
C36 C31 C32 C33 4.8(17) . . . . ?
C25 C26 C27 C28 3.4(15) . . . . ?
C25 C26 C27 C29 -176.4(10) . . . . ?
C35 C34 C33 C32 0.5(15) . . . . ?
C10 C9 C8 O4 8.1(14) . . . . ?
C10 C9 C8 O3 -173.3(10) . . . . ?
C10 C9 C14 C13 -1.9(16) . . . . ?
C3 C2 C1 O2 -2.0(17) . . . . ?
C3 C2 C1 O1 175.3(12) . . . . ?
C6 C5 C4 C3 -2.2(18) . . . . ?
C6 C7 C2 C1 176.7(11) . . . . ?
C6 C7 C2 C3 -0.2(18) . . . . ?
C15 C16 C21 C20 178.7(10) . . . . ?
C22 C18 C19 C20 177.8(12) . . . . ?
C29 C27 C28 C23 177.5(11) . . . . ?

_olex2_date_sample_data_collection 2021-10-20
_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
;
# start Validation Reply Form
_vrf_PLAT602_FJU-118a            
;
PROBLEM: PLAT602_ALERT_2_A Solvent Accessible VOID(S) in Structure ........          ! Check
RESPONSE: Solvent molecules were removed upon heating before data collection.
;
# start Validation Reply Form
_vrf_PLAT973_FJU-118a            
;
PROBLEM: PLAT973_ALERT_2_A Check Calcd Positive Resid. Density on       In1       2.51 eA-3 
RESPONSE: The residual peak is very close to In1, which may be caused by ghost 
peak.
;
####################################################################### 
# 
# 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_FJU-118
_database_code_depnum_ccdc_archive 'CCDC 2103678'
loop_
_audit_author_name
_audit_author_address
'QinHui Song'
;Fujian Normal University
China
;
_audit_update_record             
;
2021-11-13 deposited with the CCDC.	2022-04-04 downloaded from the CCDC.
;
_audit_creation_date             2021-11-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        FJU-118
_chemical_formula_moiety         'C44 H33 In N2 O8, 0.5(H2 O)'
_chemical_formula_sum            'C44 H34 In N2 O8.50'
_chemical_formula_weight         841.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHONIn
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'

_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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   26.5650(11)
_cell_length_b                   21.0949(11)
_cell_length_c                   26.9412(14)
_cell_angle_alpha                90
_cell_angle_beta                 100.634(5)
_cell_angle_gamma                90
_cell_volume                     14838.2(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5346
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      62.5380
_cell_measurement_theta_min      4.0090
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.799
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86734
_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_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.753
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3432
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_unetI/netI     0.0850
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            28710
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.742
_diffrn_reflns_theta_min         3.338
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5148
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00 -22.00   1.00   10.00    --  -40.32 -38.00 -60.00   88
  2  ω    -84.00  -8.00   1.00   10.00    --  -40.32 125.00  60.00   76
  3  ω     19.00  58.00   1.00   10.00    --   40.32 -38.00-180.00   39
  4  ω     71.00 169.00   1.00   40.00    --   93.05  77.00-120.00   98
  5  ω     34.00 105.00   1.00   40.00    --   93.05 -94.00-150.00   71
  6  ω     38.00 118.00   1.00   40.00    --   93.05-125.00-180.00   80
  7  ω     96.00 157.00   1.00   40.00    --   93.05 125.00 -60.00   61
  8  ω    116.00 165.00   1.00   40.00    --   93.05 142.00-160.00   49
  9  ω     73.00 164.00   1.00   40.00    --   93.05  45.00 -60.00   91
;
_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      0.0028300000
_diffrn_orient_matrix_UB_12      -0.0723633000
_diffrn_orient_matrix_UB_13      -0.0069644000
_diffrn_orient_matrix_UB_21      -0.0009455000
_diffrn_orient_matrix_UB_22      0.0094989000
_diffrn_orient_matrix_UB_23      -0.0568589000
_diffrn_orient_matrix_UB_31      0.0588937500
_diffrn_orient_matrix_UB_32      0.0036236500
_diffrn_orient_matrix_UB_33      0.0101106500
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6135
_reflns_number_total             12958
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         12958
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1349
_refine_ls_R_factor_gt           0.0762
_refine_ls_restrained_S_all      1.010
_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)+(0.1310P)²+1.3138P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2186
_refine_ls_wR_factor_ref         0.2568
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Restrained distances
 O1-H1
 0.847 with sigma of 0.005
 C7-H1
 3.452 with sigma of 0.005
 H1-O10
 1.51 with sigma of 0.005
2. Others
 Fixed Sof: H10A(0.5) H10B(0.5)
3.a Riding coordinates:
 O10(H10A,H10B)
3.b Rotating group:
 O1(H1)
3.c Aromatic/amide H refined with riding coordinates:
 C31(H31), C38(H38), C45(H45), C14(H14), C13(H13), C34(H34), C37(H37),
 C42(H42), C35(H35), C20(H20), C10(H10), C22(H22), C11(H11), C44(H44), C41(H41),
  C24(H24), C7(H7), C6(H6), C4(H4), C3(H3)
3.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C15(H15A,H15B,H15C), C19(H19A,H19B,H19C), C27(H27A,H27B,
 H27C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
O9 O 0.79186(19) 1.0602(2) 0.0537(2) 0.0850(14) Uani 1 1 d . . . . .
O3 O 0.8355(2) 0.3489(2) 0.49319(19) 0.0826(14) Uani 1 1 d . . . . .
O8 O 0.8560(2) 1.0140(2) 0.1032(2) 0.0864(15) Uani 1 1 d . . . . .
O6 O 0.4327(2) 0.8200(3) 0.0648(2) 0.0920(15) Uani 1 1 d . . . . .
O5 O 0.44647(19) 0.9140(3) 0.0990(2) 0.0879(15) Uani 1 1 d . . . . .
O4 O 0.8817(2) 0.4351(3) 0.4947(2) 0.0986(17) Uani 1 1 d . . . . .
N1 N 0.6770(2) 0.8173(3) 0.1205(3) 0.0787(17) Uani 1 1 d . . . . .
O2 O 0.8531(2) 0.1591(3) 0.1314(3) 0.118(2) Uani 1 1 d . . . . .
N2 N 0.8018(3) 0.3978(3) 0.2562(2) 0.0833(17) Uani 1 1 d . . . . .
C36 C 0.6237(2) 0.8271(3) 0.1124(3) 0.0718(19) Uani 1 1 d . . . . .
C29 C 0.6900(3) 0.7402(3) 0.1896(3) 0.0723(18) Uani 1 1 d . . . . .
O1 O 0.7940(3) 0.2022(3) 0.0721(2) 0.143(3) Uani 1 1 d D . . . .
H1 H 0.7767 0.1945 0.0422 0.215 Uiso 1 1 d DR U . . .
C31 C 0.7077(3) 0.6805(3) 0.2077(3) 0.0747(19) Uani 1 1 d . . . . .
H31 H 0.7033 0.6682 0.2398 0.090 Uiso 1 1 calc R U . . .
C28 C 0.6965(2) 0.7565(3) 0.1406(3) 0.0674(17) Uani 1 1 d . . . . .
C33 C 0.5198(3) 0.8486(3) 0.0962(3) 0.0736(19) Uani 1 1 d . . . . .
C43 C 0.7108(3) 0.8646(3) 0.1107(3) 0.077(2) Uani 1 1 d . . . . .
C40 C 0.7753(3) 0.9608(3) 0.0906(3) 0.081(2) Uani 1 1 d . . . . .
C9 C 0.8446(3) 0.3918(4) 0.4138(3) 0.0760(19) Uani 1 1 d . . . . .
C21 C 0.7493(3) 0.5762(3) 0.1998(3) 0.0748(19) Uani 1 1 d . . . . .
C38 C 0.5536(3) 0.8949(3) 0.1155(3) 0.077(2) Uani 1 1 d . . . . .
H38 H 0.5410 0.9340 0.1236 0.092 Uiso 1 1 calc R U . . .
C45 C 0.7264(3) 0.9560(4) 0.0627(3) 0.079(2) Uani 1 1 d . . . . .
H45 H 0.7151 0.9857 0.0376 0.095 Uiso 1 1 calc R U . . .
C39 C 0.8096(3) 1.0149(4) 0.0823(3) 0.080(2) Uani 1 1 d . . . . .
C14 C 0.8173(3) 0.3412(4) 0.3878(3) 0.085(2) Uani 1 1 d . . . . .
H14 H 0.8082 0.3066 0.4057 0.102 Uiso 1 1 calc R U . . .
C13 C 0.8043(3) 0.3424(4) 0.3367(3) 0.089(2) Uani 1 1 d . . . . .
H13 H 0.7863 0.3086 0.3198 0.107 Uiso 1 1 calc R U . . .
C18 C 0.8127(3) 0.4928(4) 0.2077(3) 0.082(2) Uani 1 1 d . . . . .
C34 C 0.5387(3) 0.7896(4) 0.0852(3) 0.079(2) Uani 1 1 d . . . . .
H34 H 0.5163 0.7574 0.0720 0.094 Uiso 1 1 calc R U . . .
C37 C 0.6043(3) 0.8858(3) 0.1233(3) 0.076(2) Uani 1 1 d . . . . .
H37 H 0.6265 0.9185 0.1358 0.092 Uiso 1 1 calc R U . . .
C12 C 0.8179(3) 0.3942(4) 0.3089(3) 0.081(2) Uani 1 1 d . . . . .
C23 C 0.7317(3) 0.6392(3) 0.1793(3) 0.0747(19) Uani 1 1 d . . . . .
C42 C 0.7607(3) 0.8666(4) 0.1389(3) 0.083(2) Uani 1 1 d . . . . .
H42 H 0.7721 0.8367 0.1639 0.100 Uiso 1 1 calc R U . . .
C35 C 0.5903(3) 0.7795(4) 0.0939(3) 0.081(2) Uani 1 1 d . . . . .
H35 H 0.6030 0.7399 0.0872 0.098 Uiso 1 1 calc R U . . .
C17 C 0.7844(3) 0.4596(3) 0.2367(3) 0.082(2) Uani 1 1 d . . . . .
C8 C 0.8561(3) 0.3926(4) 0.4707(3) 0.083(2) Uani 1 1 d . . . . .
C20 C 0.7946(3) 0.5516(3) 0.1891(3) 0.080(2) Uani 1 1 d . . . . .
H20 H 0.8131 0.5749 0.1693 0.096 Uiso 1 1 calc R U . . .
C32 C 0.4642(3) 0.8617(4) 0.0869(3) 0.081(2) Uani 1 1 d . . . . .
C10 C 0.8574(3) 0.4420(3) 0.3864(3) 0.090(2) Uani 1 1 d . . . . .
H10 H 0.8753 0.4760 0.4032 0.109 Uiso 1 1 calc R U . . .
C22 C 0.7221(3) 0.5410(3) 0.2282(3) 0.081(2) Uani 1 1 d . . . . .
H22 H 0.6916 0.5576 0.2350 0.098 Uiso 1 1 calc R U . . .
C25 C 0.7197(3) 0.7170(4) 0.1099(3) 0.080(2) Uani 1 1 d . . . . .
C11 C 0.8445(4) 0.4435(4) 0.3347(3) 0.090(2) Uani 1 1 d . . . . .
H11 H 0.8538 0.4781 0.3170 0.108 Uiso 1 1 calc R U . . .
C44 C 0.6945(3) 0.9091(4) 0.0711(3) 0.085(2) Uani 1 1 d . . . . .
H44 H 0.6621 0.9057 0.0512 0.102 Uiso 1 1 calc R U . . .
C41 C 0.7922(3) 0.9150(4) 0.1281(4) 0.089(2) Uani 1 1 d . . . . .
H41 H 0.8256 0.9173 0.1461 0.106 Uiso 1 1 calc R U . . .
C24 C 0.7372(3) 0.6581(4) 0.1311(3) 0.082(2) Uani 1 1 d . . . . .
H24 H 0.7532 0.6305 0.1119 0.098 Uiso 1 1 calc R U . . .
C16 C 0.7376(3) 0.4821(4) 0.2471(3) 0.085(2) Uani 1 1 d . . . . .
C7 C 0.7764(4) 0.2981(4) 0.1414(3) 0.097(3) Uani 1 1 d D . . . .
H7 H 0.7557 0.2986 0.1096 0.116 Uiso 1 1 calc R U . . .
C30 C 0.6674(3) 0.7841(4) 0.2234(3) 0.086(2) Uani 1 1 d . . . . .
H30A H 0.6307 0.7837 0.2139 0.129 Uiso 1 1 calc R U . . .
H30B H 0.6799 0.8263 0.2201 0.129 Uiso 1 1 calc R U . . .
H30C H 0.6770 0.7703 0.2578 0.129 Uiso 1 1 calc R U . . .
C2 C 0.8120(3) 0.2497(4) 0.1542(3) 0.086(2) Uani 1 1 d . . . . .
C5 C 0.8023(3) 0.3463(3) 0.2229(3) 0.083(2) Uani 1 1 d . . . . .
C6 C 0.7717(3) 0.3454(4) 0.1754(3) 0.090(2) Uani 1 1 d . . . . .
H6 H 0.7475 0.3772 0.1664 0.108 Uiso 1 1 calc R U . . .
C1 C 0.8178(4) 0.2027(4) 0.1152(5) 0.103(3) Uani 1 1 d . . . . .
C4 C 0.8376(3) 0.2963(4) 0.2373(4) 0.093(2) Uani 1 1 d . . . . .
H4 H 0.8581 0.2955 0.2693 0.112 Uiso 1 1 calc R U . . .
C15 C 0.7064(4) 0.4450(4) 0.2779(4) 0.104(3) Uani 1 1 d . . . . .
H15A H 0.7004 0.4032 0.2641 0.156 Uiso 1 1 calc R U . . .
H15B H 0.6741 0.4659 0.2772 0.156 Uiso 1 1 calc R U . . .
H15C H 0.7245 0.4422 0.3121 0.156 Uiso 1 1 calc R U . . .
C3 C 0.8409(3) 0.2486(4) 0.2026(4) 0.094(3) Uani 1 1 d . . . . .
H3 H 0.8632 0.2149 0.2121 0.113 Uiso 1 1 calc R U . . .
C19 C 0.8631(4) 0.4676(4) 0.1970(4) 0.108(3) Uani 1 1 d . . . . .
H19A H 0.8834 0.4520 0.2278 0.161 Uiso 1 1 calc R U . . .
H19B H 0.8811 0.5010 0.1836 0.161 Uiso 1 1 calc R U . . .
H19C H 0.8565 0.4337 0.1729 0.161 Uiso 1 1 calc R U . . .
C27 C 0.7251(4) 0.7336(4) 0.0577(3) 0.103(3) Uani 1 1 d . . . . .
H27A H 0.6944 0.7538 0.0407 0.155 Uiso 1 1 calc R U . . .
H27B H 0.7309 0.6957 0.0398 0.155 Uiso 1 1 calc R U . . .
H27C H 0.7536 0.7619 0.0587 0.155 Uiso 1 1 calc R U . . .
In1 In 0.86727(2) 0.11007(3) 0.06815(2) 0.0806(2) Uani 1 1 d . . . . .
O10 O 0.7500 0.1508(3) 0.0000 0.0487(13) Uani 1 2 d DS T P . .
H10A H 0.7283 0.1267 0.0101 0.058 Uiso 0.5 1 d R U P . .
H10B H 0.7717 0.1267 -0.0101 0.058 Uiso 0.5 1 d R U P . .


_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
O9 C39 1.263(9) . ?
O9 In1 2.232(5) 1_565 ?
O3 C8 1.280(9) . ?
O3 In1 2.216(5) 8 ?
O8 C39 1.257(9) . ?
O8 In1 2.278(5) 1_565 ?
O6 C32 1.283(9) . ?
O6 In1 2.295(5) 6_565 ?
O5 C32 1.265(9) . ?
O5 In1 2.175(5) 6_565 ?
O4 C8 1.233(10) . ?
O4 In1 2.291(6) 8 ?
N1 C36 1.408(9) . ?
N1 C28 1.451(8) . ?
N1 C43 1.399(9) . ?
O2 C1 1.328(12) . ?
O2 In1 2.086(6) . ?
N2 C12 1.408(10) . ?
N2 C17 1.449(9) . ?
N2 C5 1.411(10) . ?
C36 C37 1.393(10) . ?
C36 C35 1.370(10) . ?
C29 C31 1.399(10) . ?
C29 C28 1.404(10) . ?
C29 C30 1.500(10) . ?
O1 H1 0.8661 . ?
O1 C1 1.214(12) . ?
C31 H31 0.9300 . ?
C31 C23 1.391(10) . ?
C28 C25 1.395(10) . ?
C33 C38 1.362(10) . ?
C33 C34 1.394(10) . ?
C33 C32 1.480(11) . ?
C43 C42 1.402(11) . ?
C43 C44 1.426(11) . ?
C40 C45 1.379(11) . ?
C40 C39 1.504(11) . ?
C40 C41 1.411(11) . ?
C9 C14 1.402(11) . ?
C9 C8 1.507(11) . ?
C9 C10 1.372(11) . ?
C21 C23 1.482(9) . ?
C21 C20 1.388(10) . ?
C21 C22 1.363(10) . ?
C38 H38 0.9300 . ?
C38 C37 1.339(10) . ?
C45 H45 0.9300 . ?
C45 C44 1.347(10) . ?
C39 In1 2.596(8) 1_565 ?
C14 H14 0.9300 . ?
C14 C13 1.357(11) . ?
C13 H13 0.9300 . ?
C13 C12 1.409(11) . ?
C18 C17 1.374(11) . ?
C18 C20 1.390(10) . ?
C18 C19 1.516(11) . ?
C34 H34 0.9300 . ?
C34 C35 1.364(10) . ?
C37 H37 0.9300 . ?
C12 C11 1.372(11) . ?
C23 C24 1.392(10) . ?
C42 H42 0.9300 . ?
C42 C41 1.386(11) . ?
C35 H35 0.9300 . ?
C17 C16 1.406(11) . ?
C8 In1 2.587(9) 8 ?
C20 H20 0.9300 . ?
C32 In1 2.599(8) 6_565 ?
C10 H10 0.9300 . ?
C10 C11 1.371(11) . ?
C22 H22 0.9300 . ?
C22 C16 1.378(10) . ?
C25 C24 1.410(10) . ?
C25 C27 1.484(11) . ?
C11 H11 0.9300 . ?
C44 H44 0.9300 . ?
C41 H41 0.9300 . ?
C24 H24 0.9300 . ?
C16 C15 1.497(11) . ?
C7 H7 0.9300 . ?
C7 C2 1.392(12) . ?
C7 C6 1.374(11) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C2 C1 1.473(12) . ?
C2 C3 1.387(12) . ?
C5 C6 1.382(11) . ?
C5 C4 1.418(11) . ?
C6 H6 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.386(12) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C3 H3 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
In1 O9 2.232(5) 1_545 ?
In1 O3 2.216(5) 8_554 ?
In1 O8 2.278(5) 1_545 ?
In1 O6 2.295(5) 6_665 ?
In1 O5 2.175(5) 6_665 ?
In1 O4 2.291(6) 8_554 ?
In1 C39 2.596(8) 1_545 ?
In1 C8 2.587(9) 8_554 ?
In1 C32 2.599(8) 6_665 ?
O10 H10A 0.8501 . ?
O10 H10B 0.8501 . ?

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
C39 O9 In1 91.6(5) . 1_565 ?
C8 O3 In1 91.4(5) . 8 ?
C39 O8 In1 89.7(5) . 1_565 ?
C32 O6 In1 88.5(5) . 6_565 ?
C32 O5 In1 94.4(5) . 6_565 ?
C8 O4 In1 89.2(5) . 8 ?
C36 N1 C28 117.8(5) . . ?
C43 N1 C36 121.9(6) . . ?
C43 N1 C28 120.2(6) . . ?
C1 O2 In1 107.2(7) . . ?
C12 N2 C17 115.5(6) . . ?
C12 N2 C5 124.4(6) . . ?
C5 N2 C17 120.1(6) . . ?
C37 C36 N1 119.8(6) . . ?
C35 C36 N1 120.9(6) . . ?
C35 C36 C37 119.3(6) . . ?
C31 C29 C28 117.2(6) . . ?
C31 C29 C30 119.3(7) . . ?
C28 C29 C30 123.5(7) . . ?
C1 O1 H1 169.6 . . ?
C29 C31 H31 119.0 . . ?
C23 C31 C29 122.1(7) . . ?
C23 C31 H31 119.0 . . ?
C29 C28 N1 118.0(6) . . ?
C25 C28 N1 118.3(6) . . ?
C25 C28 C29 123.7(6) . . ?
C38 C33 C34 118.9(7) . . ?
C38 C33 C32 119.8(7) . . ?
C34 C33 C32 121.3(7) . . ?
N1 C43 C42 119.6(7) . . ?
N1 C43 C44 119.6(7) . . ?
C42 C43 C44 120.8(7) . . ?
C45 C40 C39 120.8(7) . . ?
C45 C40 C41 118.9(7) . . ?
C41 C40 C39 120.3(8) . . ?
C14 C9 C8 120.5(7) . . ?
C10 C9 C14 118.4(7) . . ?
C10 C9 C8 121.0(8) . . ?
C20 C21 C23 118.8(7) . . ?
C22 C21 C23 122.2(7) . . ?
C22 C21 C20 119.0(6) . . ?
C33 C38 H38 119.0 . . ?
C37 C38 C33 122.0(7) . . ?
C37 C38 H38 119.0 . . ?
C40 C45 H45 119.3 . . ?
C44 C45 C40 121.4(7) . . ?
C44 C45 H45 119.3 . . ?
O9 C39 C40 119.8(8) . . ?
O9 C39 In1 59.3(4) . 1_565 ?
O8 C39 O9 120.6(7) . . ?
O8 C39 C40 119.6(7) . . ?
O8 C39 In1 61.4(4) . 1_565 ?
C40 C39 In1 178.7(5) . 1_565 ?
C9 C14 H14 119.9 . . ?
C13 C14 C9 120.3(7) . . ?
C13 C14 H14 119.9 . . ?
C14 C13 H13 119.6 . . ?
C14 C13 C12 120.8(8) . . ?
C12 C13 H13 119.6 . . ?
C17 C18 C20 118.1(7) . . ?
C17 C18 C19 121.6(7) . . ?
C20 C18 C19 120.3(8) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.6(7) . . ?
C35 C34 H34 120.2 . . ?
C36 C37 H37 120.2 . . ?
C38 C37 C36 119.6(7) . . ?
C38 C37 H37 120.2 . . ?
N2 C12 C13 121.2(7) . . ?
C11 C12 N2 120.2(7) . . ?
C11 C12 C13 118.5(7) . . ?
C31 C23 C21 120.2(7) . . ?
C31 C23 C24 118.1(7) . . ?
C24 C23 C21 121.7(7) . . ?
C43 C42 H42 121.5 . . ?
C41 C42 C43 117.1(8) . . ?
C41 C42 H42 121.5 . . ?
C36 C35 H35 119.7 . . ?
C34 C35 C36 120.6(7) . . ?
C34 C35 H35 119.7 . . ?
C18 C17 N2 119.6(7) . . ?
C18 C17 C16 122.6(7) . . ?
C16 C17 N2 117.8(7) . . ?
O3 C8 C9 116.6(9) . . ?
O3 C8 In1 58.9(4) . 8 ?
O4 C8 O3 121.2(8) . . ?
O4 C8 C9 122.1(7) . . ?
O4 C8 In1 62.3(5) . 8 ?
C9 C8 In1 174.5(6) . 8 ?
C21 C20 C18 120.9(7) . . ?
C21 C20 H20 119.6 . . ?
C18 C20 H20 119.6 . . ?
O6 C32 C33 119.7(7) . . ?
O6 C32 In1 62.0(4) . 6_565 ?
O5 C32 O6 118.5(7) . . ?
O5 C32 C33 121.8(7) . . ?
O5 C32 In1 56.5(4) . 6_565 ?
C33 C32 In1 177.1(5) . 6_565 ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.6(8) . . ?
C11 C10 H10 119.2 . . ?
C21 C22 H22 118.5 . . ?
C21 C22 C16 123.0(7) . . ?
C16 C22 H22 118.5 . . ?
C28 C25 C24 115.8(7) . . ?
C28 C25 C27 123.5(7) . . ?
C24 C25 C27 120.6(7) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 C12 120.4(8) . . ?
C10 C11 H11 119.8 . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.7(8) . . ?
C45 C44 H44 120.2 . . ?
C40 C41 H41 119.0 . . ?
C42 C41 C40 122.0(8) . . ?
C42 C41 H41 119.0 . . ?
C23 C24 C25 123.1(7) . . ?
C23 C24 H24 118.4 . . ?
C25 C24 H24 118.4 . . ?
C17 C16 C15 122.3(7) . . ?
C22 C16 C17 116.5(7) . . ?
C22 C16 C15 121.2(8) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C2 120.6(8) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C7 C2 C1 118.3(9) . . ?
C3 C2 C7 118.4(8) . . ?
C3 C2 C1 123.2(9) . . ?
N2 C5 C4 118.8(8) . . ?
C6 C5 N2 121.8(7) . . ?
C6 C5 C4 119.2(8) . . ?
C7 C6 C5 121.1(8) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
O2 C1 C2 113.0(10) . . ?
O1 C1 O2 121.4(9) . . ?
O1 C1 C2 125.6(10) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 C5 118.4(9) . . ?
C3 C4 H4 120.8 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 122.0(8) . . ?
C4 C3 H3 119.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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 . . ?
O9 In1 O8 58.05(19) 1_545 1_545 ?
O9 In1 O6 163.4(2) 1_545 6_665 ?
O9 In1 O4 86.7(2) 1_545 8_554 ?
O9 In1 C39 29.1(2) 1_545 1_545 ?
O9 In1 C8 83.3(2) 1_545 8_554 ?
O9 In1 C32 165.1(2) 1_545 6_665 ?
O3 In1 O9 81.19(19) 8_554 1_545 ?
O3 In1 O8 131.92(19) 8_554 1_545 ?
O3 In1 O6 82.9(2) 8_554 6_665 ?
O3 In1 O4 58.1(2) 8_554 8_554 ?
O3 In1 C39 107.5(2) 8_554 1_545 ?
O3 In1 C8 29.7(2) 8_554 8_554 ?
O3 In1 C32 106.5(2) 8_554 6_665 ?
O8 In1 O6 138.3(2) 1_545 6_665 ?
O8 In1 O4 92.5(2) 1_545 8_554 ?
O8 In1 C39 29.0(2) 1_545 1_545 ?
O8 In1 C8 113.7(2) 1_545 8_554 ?
O8 In1 C32 108.9(2) 1_545 6_665 ?
O6 In1 C39 167.2(2) 6_665 1_545 ?
O6 In1 C8 85.4(2) 6_665 8_554 ?
O6 In1 C32 29.6(2) 6_665 6_665 ?
O5 In1 O9 136.9(2) 6_665 1_545 ?
O5 In1 O3 128.2(2) 6_665 8_554 ?
O5 In1 O8 80.0(2) 6_665 1_545 ?
O5 In1 O6 58.6(2) 6_665 6_665 ?
O5 In1 O4 85.9(2) 6_665 8_554 ?
O5 In1 C39 108.6(2) 6_665 1_545 ?
O5 In1 C8 107.7(3) 6_665 8_554 ?
O5 In1 C32 29.0(2) 6_665 6_665 ?
O4 In1 O6 89.1(2) 8_554 6_665 ?
O4 In1 C39 90.1(2) 8_554 1_545 ?
O4 In1 C8 28.5(2) 8_554 8_554 ?
O4 In1 C32 86.9(2) 8_554 6_665 ?
O2 In1 O9 94.8(2) . 1_545 ?
O2 In1 O3 117.1(3) . 8_554 ?
O2 In1 O8 92.5(2) . 1_545 ?
O2 In1 O6 88.1(2) . 6_665 ?
O2 In1 O5 96.4(2) . 6_665 ?
O2 In1 O4 174.7(3) . 8_554 ?
O2 In1 C39 93.6(2) . 1_545 ?
O2 In1 C8 146.7(3) . 8_554 ?
O2 In1 C32 92.8(2) . 6_665 ?
C39 In1 C32 137.6(3) 1_545 6_665 ?
C8 In1 C39 99.9(2) 8_554 1_545 ?
C8 In1 C32 97.2(3) 8_554 6_665 ?
H10A O10 H10B 106.5 . . ?

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
N1 C36 C37 C38 180.0(7) . . . . ?
N1 C36 C35 C34 -178.7(7) . . . . ?
N1 C28 C25 C24 -179.0(6) . . . . ?
N1 C28 C25 C27 -0.5(12) . . . . ?
N1 C43 C42 C41 -179.1(7) . . . . ?
N1 C43 C44 C45 177.8(7) . . . . ?
N2 C12 C11 C10 175.8(8) . . . . ?
N2 C17 C16 C22 179.9(7) . . . . ?
N2 C17 C16 C15 1.1(12) . . . . ?
N2 C5 C6 C7 173.2(8) . . . . ?
N2 C5 C4 C3 -174.6(7) . . . . ?
C36 N1 C28 C29 -64.8(9) . . . . ?
C36 N1 C28 C25 113.9(8) . . . . ?
C36 N1 C43 C42 150.5(7) . . . . ?
C36 N1 C43 C44 -31.4(11) . . . . ?
C29 C31 C23 C21 -179.3(7) . . . . ?
C29 C31 C23 C24 -1.2(11) . . . . ?
C29 C28 C25 C24 -0.4(11) . . . . ?
C29 C28 C25 C27 178.1(8) . . . . ?
C31 C29 C28 N1 178.1(6) . . . . ?
C31 C29 C28 C25 -0.5(11) . . . . ?
C31 C23 C24 C25 0.2(12) . . . . ?
C28 N1 C36 C37 141.1(7) . . . . ?
C28 N1 C36 C35 -39.1(11) . . . . ?
C28 N1 C43 C42 -28.2(11) . . . . ?
C28 N1 C43 C44 150.0(7) . . . . ?
C28 C29 C31 C23 1.3(11) . . . . ?
C28 C25 C24 C23 0.6(12) . . . . ?
C33 C38 C37 C36 -1.5(12) . . . . ?
C33 C34 C35 C36 -1.2(13) . . . . ?
C43 N1 C36 C37 -37.6(11) . . . . ?
C43 N1 C36 C35 142.2(8) . . . . ?
C43 N1 C28 C29 113.9(8) . . . . ?
C43 N1 C28 C25 -67.4(10) . . . . ?
C43 C42 C41 C40 0.3(12) . . . . ?
C40 C45 C44 C43 2.2(12) . . . . ?
C9 C14 C13 C12 0.0(12) . . . . ?
C9 C10 C11 C12 0.3(13) . . . . ?
C21 C23 C24 C25 178.3(7) . . . . ?
C21 C22 C16 C17 1.4(13) . . . . ?
C21 C22 C16 C15 -179.7(8) . . . . ?
C38 C33 C34 C35 0.0(12) . . . . ?
C38 C33 C32 O6 174.1(7) . . . . ?
C38 C33 C32 O5 -3.9(12) . . . . ?
C45 C40 C39 O9 8.0(11) . . . . ?
C45 C40 C39 O8 -170.8(7) . . . . ?
C45 C40 C41 C42 -2.1(12) . . . . ?
C39 C40 C45 C44 -177.4(7) . . . . ?
C39 C40 C41 C42 176.1(7) . . . . ?
C14 C9 C8 O3 -7.0(10) . . . . ?
C14 C9 C8 O4 177.1(7) . . . . ?
C14 C9 C10 C11 -0.3(12) . . . . ?
C14 C13 C12 N2 -175.9(7) . . . . ?
C14 C13 C12 C11 -0.1(12) . . . . ?
C13 C12 C11 C10 -0.1(13) . . . . ?
C18 C17 C16 C22 -2.5(12) . . . . ?
C18 C17 C16 C15 178.7(9) . . . . ?
C34 C33 C38 C37 1.4(12) . . . . ?
C34 C33 C32 O6 -5.4(12) . . . . ?
C34 C33 C32 O5 176.6(7) . . . . ?
C37 C36 C35 C34 1.2(12) . . . . ?
C12 N2 C17 C18 111.9(9) . . . . ?
C12 N2 C17 C16 -70.4(10) . . . . ?
C12 N2 C5 C6 158.4(8) . . . . ?
C12 N2 C5 C4 -25.8(12) . . . . ?
C23 C21 C20 C18 179.8(7) . . . . ?
C23 C21 C22 C16 179.3(8) . . . . ?
C42 C43 C44 C45 -4.1(12) . . . . ?
C35 C36 C37 C38 0.2(12) . . . . ?
C17 N2 C12 C13 137.8(8) . . . . ?
C17 N2 C12 C11 -37.9(11) . . . . ?
C17 N2 C5 C6 -22.5(12) . . . . ?
C17 N2 C5 C4 153.4(8) . . . . ?
C17 C18 C20 C21 0.2(12) . . . . ?
C8 C9 C14 C13 176.1(7) . . . . ?
C8 C9 C10 C11 -176.2(7) . . . . ?
C20 C21 C23 C31 -143.5(8) . . . . ?
C20 C21 C23 C24 38.4(11) . . . . ?
C20 C21 C22 C16 0.4(13) . . . . ?
C20 C18 C17 N2 179.3(7) . . . . ?
C20 C18 C17 C16 1.7(13) . . . . ?
C32 C33 C38 C37 -178.1(8) . . . . ?
C32 C33 C34 C35 179.5(7) . . . . ?
C10 C9 C14 C13 0.2(11) . . . . ?
C10 C9 C8 O3 168.8(7) . . . . ?
C10 C9 C8 O4 -7.1(11) . . . . ?
C22 C21 C23 C31 37.6(11) . . . . ?
C22 C21 C23 C24 -140.5(8) . . . . ?
C22 C21 C20 C18 -1.2(12) . . . . ?
C44 C43 C42 C41 2.8(12) . . . . ?
C41 C40 C45 C44 0.8(12) . . . . ?
C41 C40 C39 O9 -170.1(7) . . . . ?
C41 C40 C39 O8 11.0(11) . . . . ?
C7 C2 C1 O2 179.5(8) . . . . ?
C7 C2 C1 O1 -0.1(14) . . . . ?
C7 C2 C3 C4 -4.1(13) . . . . ?
C30 C29 C31 C23 -176.3(7) . . . . ?
C30 C29 C28 N1 -4.5(10) . . . . ?
C30 C29 C28 C25 176.9(7) . . . . ?
C2 C7 C6 C5 0.5(14) . . . . ?
C5 N2 C12 C13 -43.0(12) . . . . ?
C5 N2 C12 C11 141.3(8) . . . . ?
C5 N2 C17 C18 -67.4(11) . . . . ?
C5 N2 C17 C16 110.3(9) . . . . ?
C5 C4 C3 C2 2.0(13) . . . . ?
C6 C7 C2 C1 -176.0(8) . . . . ?
C6 C7 C2 C3 2.8(13) . . . . ?
C6 C5 C4 C3 1.4(12) . . . . ?
C1 C2 C3 C4 174.7(8) . . . . ?
C4 C5 C6 C7 -2.6(13) . . . . ?
C3 C2 C1 O2 0.8(12) . . . . ?
C3 C2 C1 O1 -178.8(9) . . . . ?
C19 C18 C17 N2 -2.4(12) . . . . ?
C19 C18 C17 C16 180.0(8) . . . . ?
C19 C18 C20 C21 -178.1(8) . . . . ?
C27 C25 C24 C23 -178.0(8) . . . . ?
In1 O9 C39 O8 -2.2(8) 1_565 . . . ?
In1 O9 C39 C40 179.0(6) 1_565 . . . ?
In1 O3 C8 O4 -0.5(7) 8 . . . ?
In1 O3 C8 C9 -176.5(5) 8 . . . ?
In1 O8 C39 O9 2.1(7) 1_565 . . . ?
In1 O8 C39 C40 -179.0(6) 1_565 . . . ?
In1 O6 C32 O5 0.8(7) 6_565 . . . ?
In1 O6 C32 C33 -177.3(7) 6_565 . . . ?
In1 O5 C32 O6 -0.8(8) 6_565 . . . ?
In1 O5 C32 C33 177.2(7) 6_565 . . . ?
In1 O4 C8 O3 0.5(7) 8 . . . ?
In1 O4 C8 C9 176.2(6) 8 . . . ?
In1 O2 C1 O1 11.9(11) . . . . ?
In1 O2 C1 C2 -167.7(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.155 -0.929 -0.630 8835.3 1728.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2021-05-28
_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 1.329
_oxdiff_exptl_absorpt_empirical_full_min 0.486
####################################################################### 
# 
# 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_FJU-118-C2H2
_database_code_depnum_ccdc_archive 'CCDC 2109822'
loop_
_audit_author_name
_audit_author_address
'QinHui Song'
;Fujian Normal University
China
;
_audit_update_record             
;
2021-11-13 deposited with the CCDC.	2022-04-04 downloaded from the CCDC.
;
_audit_creation_date             2021-11-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H33 In N2 O8, 0.5(H O), 0.395(C2 H2)'
_chemical_formula_sum            'C44.79 H34.29 In N2 O8.50'
_chemical_formula_weight         851.33
_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'

_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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   26.8404(6)
_cell_length_b                   20.9548(4)
_cell_length_c                   27.0936(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.809(2)
_cell_angle_gamma                90
_cell_volume                     15058.6(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12670
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.6490
_cell_measurement_theta_min      4.1800
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.761
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64883
_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            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.751
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3472
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            40579
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         3.333
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5148
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -16.00   1.00    5.00    --  -40.32 -38.00  30.00   99
  2  ω   -115.00 -16.00   1.00    5.00    --  -40.32 -38.00 -60.00   99
  3  ω     23.00  96.00   1.00    5.00    --   40.32-125.00 -60.00   73
  4  ω      1.00  81.00   1.00    5.00    --   40.32 -99.00-180.00   80
  5  ω     74.00 176.00   1.00   20.00    --  103.24  61.00 150.00  102
  6  ω     21.00 109.00   1.00   20.00    --  103.24 -94.00 -60.00   88
  7  ω     94.00 176.00   1.00   20.00    --  103.24 125.00-180.00   82
  8  ω     71.00 178.00   1.00   20.00    --  103.24  77.00  90.00  107
  9  ω     27.00 136.00   1.00   20.00    --  103.24 -77.00   0.00  109
 10  ω     77.00 176.00   1.00   20.00    --  103.24  45.00 120.00   99
 11  ω   -112.00 -61.00   1.00    5.00    --  -40.32 -57.00-150.00   51
;
_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      0.0196069000
_diffrn_orient_matrix_UB_12      -0.0042431000
_diffrn_orient_matrix_UB_13      -0.0504788000
_diffrn_orient_matrix_UB_21      0.0294445000
_diffrn_orient_matrix_UB_22      0.0626756000
_diffrn_orient_matrix_UB_23      0.0118948000
_diffrn_orient_matrix_UB_31      0.0460055000
_diffrn_orient_matrix_UB_32      -0.0383049000
_diffrn_orient_matrix_UB_33      0.0249402000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9823
_reflns_number_total             13284
_reflns_odcompleteness_completeness 99.83
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         2.476
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         13284
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0720
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1172P)²+77.6976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1903
_refine_ls_wR_factor_ref         0.2320
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C45-C46
 1.218 with sigma of 0.02
 H46-C7_$1
 3.08 with sigma of 0.02
 C46-H46
 0.986 with sigma of 0.02
 C45-H45
 1.028 with sigma of 0.02
 O1-O9_$2
 2.302 with sigma of 0.005
 H1-O1_$3
 3.236 with sigma of 0.005
 H1-C38_$4
 3.755 with sigma of 0.005
 O1-O7_$2
 4.688 with sigma of 0.005
 H1-O1
 0.85 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C46) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: H9(0.5) C46(0.3952) H46(0.3952) C45(0.3952) H45(0.3952)
4.a Riding coordinates:
 O9(H9), C46(H46), C45(H45)
4.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C14(H14), C7(H7), C3(H3), C28(H28), C20(H20), C6(H6), C11(H11),
 C41(H41), C13(H13), C36(H36), C4(H4), C33(H33), C32(H32), C22(H22), C40(H40),
 C24(H24), C35(H35), C43(H43), C44(H44)
4.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C30(H30A,H30B,H30C), C29(H29A,H29B,H29C), C15(H15A,H15B,
 H15C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.36868(2) 0.11141(2) 0.56467(2) 0.04449(15) Uani 1 1 d . . . . .
O9 O 0.7500 -0.15483(15) 0.5000 0.0126(6) Uani 1 2 d S T P . .
H9 H 0.7260 -0.1790 0.5061 0.019 Uiso 0.5 1 d R U P . .
O7 O 0.79035(13) -0.06347(17) 0.54983(13) 0.0484(8) Uani 1 1 d . . . . .
O3 O 0.83765(14) 0.65424(18) 0.99096(14) 0.0491(9) Uani 1 1 d . . . . .
O8 O 0.85419(14) -0.01565(19) 0.59566(15) 0.0539(9) Uani 1 1 d . . . . .
O4 O 0.88305(15) 0.56749(19) 0.99029(14) 0.0527(9) Uani 1 1 d . . . . .
O5 O 0.44753(14) 0.08487(19) 0.59559(16) 0.0543(9) Uani 1 1 d . . . . .
O6 O 0.43527(14) 0.17983(19) 0.56223(16) 0.0553(10) Uani 1 1 d . . . . .
O2 O 0.85014(17) 0.8356(2) 0.62408(16) 0.0657(11) Uani 1 1 d . . . . .
O1 O 0.7869(2) 0.7936(2) 0.57153(13) 0.0740(13) Uani 1 1 d D . . . .
N2 N 0.67620(17) 0.1801(2) 0.62195(19) 0.0514(11) Uani 1 1 d . . . . .
N1 N 0.7996(2) 0.6019(2) 0.75672(18) 0.0543(12) Uani 1 1 d . . . . .
C9 C 0.7743(2) 0.0363(3) 0.5875(2) 0.0478(12) Uani 1 1 d . . . . .
C8 C 0.8074(2) -0.0168(3) 0.5770(2) 0.0496(13) Uani 1 1 d . . . . .
C5 C 0.6240(2) 0.1711(3) 0.6134(2) 0.0503(13) Uani 1 1 d . . . . .
C38 C 0.8563(2) 0.6112(2) 0.9668(2) 0.0469(12) Uani 1 1 d . . . . .
C10 C 0.7255(2) 0.0395(3) 0.5619(2) 0.0495(12) Uani 1 1 d . . . . .
H10 H 0.7141 0.0092 0.5376 0.059 Uiso 1 1 calc R U . . .
C12 C 0.7093(2) 0.1322(3) 0.6100(2) 0.0491(12) Uani 1 1 d . . . . .
C23 C 0.7490(2) 0.4207(3) 0.7019(2) 0.0511(13) Uani 1 1 d . . . . .
C17 C 0.6956(2) 0.2398(3) 0.6426(2) 0.0504(13) Uani 1 1 d . . . . .
C1 C 0.4648(2) 0.1387(3) 0.5844(2) 0.0479(12) Uani 1 1 d . . . . .
C2 C 0.5193(2) 0.1510(3) 0.5955(2) 0.0485(12) Uani 1 1 d . . . . .
C14 C 0.7907(2) 0.0818(3) 0.6237(2) 0.0534(13) Uani 1 1 d . . . . .
H14 H 0.8236 0.0804 0.6404 0.064 Uiso 1 1 calc R U . . .
C7 C 0.5519(2) 0.1034(3) 0.6173(2) 0.0501(13) Uani 1 1 d . . . . .
H7 H 0.5387 0.0647 0.6260 0.060 Uiso 1 1 calc R U . . .
C39 C 0.8454(2) 0.6107(2) 0.9118(2) 0.0478(12) Uani 1 1 d . . . . .
C3 C 0.5397(2) 0.2092(3) 0.5846(2) 0.0536(14) Uani 1 1 d . . . . .
H3 H 0.5185 0.2419 0.5709 0.064 Uiso 1 1 calc R U . . .
C28 C 0.7937(2) 0.4462(3) 0.6903(2) 0.0540(14) Uani 1 1 d . . . . .
H28 H 0.8123 0.4228 0.6702 0.065 Uiso 1 1 calc R U . . .
C20 C 0.7075(2) 0.3146(3) 0.7097(2) 0.0506(13) Uani 1 1 d . . . . .
H20 H 0.7031 0.3260 0.7420 0.061 Uiso 1 1 calc R U . . .
C27 C 0.8113(2) 0.5058(3) 0.7080(2) 0.0564(14) Uani 1 1 d . . . . .
C6 C 0.6031(2) 0.1128(3) 0.6261(2) 0.0507(13) Uani 1 1 d . . . . .
H6 H 0.6242 0.0804 0.6405 0.061 Uiso 1 1 calc R U . . .
C18 C 0.6899(2) 0.2554(3) 0.6912(2) 0.0497(13) Uani 1 1 d . . . . .
C31 C 0.8010(2) 0.6526(3) 0.7233(2) 0.0537(14) Uani 1 1 d . . . . .
C34 C 0.8087(2) 0.7478(3) 0.6522(2) 0.0551(14) Uani 1 1 d . . . . .
C11 C 0.6938(2) 0.0880(3) 0.5726(2) 0.0512(13) Uani 1 1 d . . . . .
H11 H 0.6615 0.0910 0.5544 0.061 Uiso 1 1 calc R U . . .
C16 C 0.7190(2) 0.2816(3) 0.6126(2) 0.0535(13) Uani 1 1 d . . . . .
C41 C 0.8056(2) 0.6600(3) 0.8355(2) 0.0534(14) Uani 1 1 d . . . . .
H41 H 0.7888 0.6945 0.8190 0.064 Uiso 1 1 calc R U . . .
C26 C 0.7821(3) 0.5397(3) 0.7379(2) 0.0553(14) Uani 1 1 d . . . . .
C42 C 0.8167(2) 0.6066(3) 0.8084(2) 0.0520(13) Uani 1 1 d . . . . .
C13 C 0.7584(2) 0.1289(3) 0.6349(2) 0.0553(14) Uani 1 1 d . . . . .
H13 H 0.7697 0.1588 0.6595 0.066 Uiso 1 1 calc R U . . .
C36 C 0.8356(2) 0.7024(3) 0.7335(2) 0.0571(14) Uani 1 1 d . . . . .
H36 H 0.8564 0.7040 0.7643 0.068 Uiso 1 1 calc R U . . .
C4 C 0.5913(2) 0.2193(3) 0.5938(2) 0.0545(14) Uani 1 1 d . . . . .
H4 H 0.6042 0.2589 0.5869 0.065 Uiso 1 1 calc R U . . .
C37 C 0.8139(2) 0.7950(3) 0.6120(2) 0.0580(14) Uani 1 1 d . . . . .
C33 C 0.7737(3) 0.6989(3) 0.6427(2) 0.0605(15) Uani 1 1 d . . . . .
H33 H 0.7527 0.6976 0.6121 0.073 Uiso 1 1 calc R U . . .
C21 C 0.7313(2) 0.3576(3) 0.6814(2) 0.0537(13) Uani 1 1 d . . . . .
C25 C 0.7378(2) 0.5151(3) 0.7505(2) 0.0552(14) Uani 1 1 d . . . . .
C32 C 0.7695(3) 0.6522(3) 0.6775(2) 0.0594(15) Uani 1 1 d . . . . .
H32 H 0.7455 0.6202 0.6703 0.071 Uiso 1 1 calc R U . . .
C22 C 0.7367(2) 0.3397(3) 0.6331(2) 0.0546(14) Uani 1 1 d . . . . .
H22 H 0.7527 0.3676 0.6139 0.066 Uiso 1 1 calc R U . . .
C40 C 0.8194(2) 0.6616(3) 0.8867(2) 0.0551(14) Uani 1 1 d . . . . .
H40 H 0.8114 0.6970 0.9046 0.066 Uiso 1 1 calc R U . . .
C24 C 0.7220(2) 0.4554(3) 0.7320(2) 0.0555(14) Uani 1 1 d . . . . .
H24 H 0.6923 0.4383 0.7401 0.067 Uiso 1 1 calc R U . . .
C35 C 0.8393(2) 0.7492(3) 0.6985(2) 0.0570(14) Uani 1 1 d . . . . .
H35 H 0.8626 0.7820 0.7059 0.068 Uiso 1 1 calc R U . . .
C43 C 0.8433(3) 0.5560(3) 0.8336(2) 0.0594(15) Uani 1 1 d . . . . .
H43 H 0.8514 0.5205 0.8158 0.071 Uiso 1 1 calc R U . . .
C19 C 0.6662(2) 0.2098(3) 0.7238(2) 0.0605(15) Uani 1 1 d . . . . .
H19A H 0.6305 0.2084 0.7130 0.091 Uiso 1 1 calc R U . . .
H19B H 0.6730 0.2239 0.7578 0.091 Uiso 1 1 calc R U . . .
H19C H 0.6802 0.1679 0.7212 0.091 Uiso 1 1 calc R U . . .
C44 C 0.8576(2) 0.5582(3) 0.8845(2) 0.0565(14) Uani 1 1 d . . . . .
H44 H 0.8756 0.5243 0.9009 0.068 Uiso 1 1 calc R U . . .
C30 C 0.7071(3) 0.5531(3) 0.7829(3) 0.0699(18) Uani 1 1 d . . . . .
H30A H 0.7227 0.5505 0.8172 0.105 Uiso 1 1 calc R U . . .
H30B H 0.6736 0.5359 0.7796 0.105 Uiso 1 1 calc R U . . .
H30C H 0.7055 0.5969 0.7724 0.105 Uiso 1 1 calc R U . . .
C29 C 0.8602(3) 0.5317(3) 0.6956(3) 0.0690(17) Uani 1 1 d . . . . .
H29A H 0.8795 0.4975 0.6844 0.104 Uiso 1 1 calc R U . . .
H29B H 0.8790 0.5509 0.7248 0.104 Uiso 1 1 calc R U . . .
H29C H 0.8533 0.5631 0.6697 0.104 Uiso 1 1 calc R U . . .
C15 C 0.7249(3) 0.2643(3) 0.5600(3) 0.0700(18) Uani 1 1 d . . . . .
H15A H 0.7333 0.3018 0.5426 0.105 Uiso 1 1 calc R U . . .
H15B H 0.6939 0.2466 0.5431 0.105 Uiso 1 1 calc R U . . .
H15C H 0.7514 0.2334 0.5605 0.105 Uiso 1 1 calc R U . . .
C46 C 0.5331(9) 0.4700(10) 0.9626(11) 0.131(9) Uani 0.3952 1 d D U P . .
H46 H 0.5054 0.4986 0.9483 0.157 Uiso 0.3952 1 d DR U P . .
C45 C 0.5701(10) 0.4336(11) 0.9768(9) 0.130(12) Uani 0.3952 1 d D . P . .
H45 H 0.5998 0.4031 0.9878 0.155 Uiso 0.3952 1 d DR U P . .
H1 H 0.768(2) 0.803(5) 0.5433(9) 1.0(5) Uiso 1 1 d 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
In1 O7 2.309(4) 6 ?
In1 O3 2.231(4) 3_444 ?
In1 O8 2.232(4) 6 ?
In1 O4 2.301(4) 3_444 ?
In1 O5 2.224(4) . ?
In1 O6 2.300(4) . ?
In1 O2 2.078(4) 6_565 ?
In1 C8 2.631(6) 6 ?
In1 C38 2.621(6) 3_444 ?
In1 C1 2.616(6) . ?
O9 H9 0.8551 . ?
O7 In1 2.309(4) 6_655 ?
O7 C8 1.268(6) . ?
O3 In1 2.231(4) 3 ?
O3 C38 1.262(7) . ?
O8 In1 2.232(4) 6_655 ?
O8 C8 1.280(7) . ?
O4 In1 2.301(4) 3 ?
O4 C38 1.273(7) . ?
O5 C1 1.273(7) . ?
O6 C1 1.260(7) . ?
O2 In1 2.078(4) 6_665 ?
O2 C37 1.296(8) . ?
O1 C37 1.218(7) . ?
O1 H1 0.876(19) . ?
N2 C5 1.399(7) . ?
N2 C12 1.410(7) . ?
N2 C17 1.434(7) . ?
N1 C31 1.400(7) . ?
N1 C26 1.452(7) . ?
N1 C42 1.408(7) . ?
C9 C8 1.476(8) . ?
C9 C10 1.388(8) . ?
C9 C14 1.389(8) . ?
C8 In1 2.631(6) 6_655 ?
C5 C6 1.408(8) . ?
C5 C4 1.389(8) . ?
C38 In1 2.621(6) 3 ?
C38 C39 1.475(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.385(8) . ?
C12 C11 1.391(8) . ?
C12 C13 1.388(8) . ?
C23 C28 1.392(8) . ?
C23 C21 1.485(8) . ?
C23 C24 1.377(8) . ?
C17 C18 1.388(8) . ?
C17 C16 1.404(8) . ?
C1 C2 1.469(8) . ?
C2 C7 1.397(8) . ?
C2 C3 1.388(8) . ?
C14 H14 0.9300 . ?
C14 C13 1.378(8) . ?
C7 H7 0.9300 . ?
C7 C6 1.373(8) . ?
C39 C40 1.393(8) . ?
C39 C44 1.392(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(8) . ?
C28 H28 0.9300 . ?
C28 C27 1.394(8) . ?
C20 H20 0.9300 . ?
C20 C18 1.394(8) . ?
C20 C21 1.400(8) . ?
C27 C26 1.404(9) . ?
C27 C29 1.505(9) . ?
C6 H6 0.9300 . ?
C18 C19 1.506(8) . ?
C31 C36 1.396(8) . ?
C31 C32 1.391(8) . ?
C34 C37 1.495(8) . ?
C34 C33 1.386(9) . ?
C34 C35 1.391(9) . ?
C11 H11 0.9300 . ?
C16 C22 1.393(8) . ?
C16 C15 1.505(9) . ?
C41 H41 0.9300 . ?
C41 C42 1.396(8) . ?
C41 C40 1.380(8) . ?
C26 C25 1.385(9) . ?
C42 C43 1.396(8) . ?
C13 H13 0.9300 . ?
C36 H36 0.9300 . ?
C36 C35 1.380(8) . ?
C4 H4 0.9300 . ?
C33 H33 0.9300 . ?
C33 C32 1.375(9) . ?
C21 C22 1.390(8) . ?
C25 C24 1.392(8) . ?
C25 C30 1.518(9) . ?
C32 H32 0.9300 . ?
C22 H22 0.9300 . ?
C40 H40 0.9300 . ?
C24 H24 0.9300 . ?
C35 H35 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.375(8) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C44 H44 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C46 H46 0.9867 . ?
C46 C45 1.266(18) . ?
C45 H45 1.0283 . ?

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
O7 In1 C8 28.81(15) 6 6 ?
O7 In1 C38 81.47(14) 6 3_444 ?
O7 In1 C1 166.79(15) 6 . ?
O3 In1 O7 79.28(13) 3_444 6 ?
O3 In1 O8 129.46(14) 3_444 6 ?
O3 In1 O4 57.77(14) 3_444 3_444 ?
O3 In1 O6 84.77(14) 3_444 . ?
O3 In1 C8 105.20(16) 3_444 6 ?
O3 In1 C38 28.74(15) 3_444 3_444 ?
O3 In1 C1 108.43(16) 3_444 . ?
O8 In1 O7 57.85(12) 6 6 ?
O8 In1 O4 91.83(15) 6 3_444 ?
O8 In1 O6 138.77(14) 6 . ?
O8 In1 C8 29.07(16) 6 6 ?
O8 In1 C38 112.10(15) 6 3_444 ?
O8 In1 C1 110.04(16) 6 . ?
O4 In1 O7 86.77(14) 3_444 6 ?
O4 In1 C8 90.11(16) 3_444 6 ?
O4 In1 C38 29.04(15) 3_444 3_444 ?
O4 In1 C1 88.50(15) 3_444 . ?
O5 In1 O7 138.18(13) . 6 ?
O5 In1 O3 129.86(15) . 3_444 ?
O5 In1 O8 81.04(14) . 6 ?
O5 In1 O4 87.27(15) . 3_444 ?
O5 In1 O6 57.85(14) . . ?
O5 In1 C8 109.94(16) . 6 ?
O5 In1 C38 110.28(17) . 3_444 ?
O5 In1 C1 29.08(16) . . ?
O6 In1 O7 163.13(13) . 6 ?
O6 In1 O4 89.37(14) . 3_444 ?
O6 In1 C8 167.79(16) . 6 ?
O6 In1 C38 87.20(15) . 3_444 ?
O6 In1 C1 28.78(16) . . ?
O2 In1 O7 92.74(16) 6_565 6 ?
O2 In1 O3 112.19(17) 6_565 3_444 ?
O2 In1 O8 96.47(17) 6_565 6 ?
O2 In1 O4 169.87(17) 6_565 3_444 ?
O2 In1 O5 99.72(17) 6_565 . ?
O2 In1 O6 88.20(16) 6_565 . ?
O2 In1 C8 94.33(18) 6_565 6 ?
O2 In1 C38 140.92(19) 6_565 3_444 ?
O2 In1 C1 94.06(17) 6_565 . ?
C38 In1 C8 98.18(16) 3_444 6 ?
C1 In1 C8 139.01(18) . 6 ?
C1 In1 C38 100.11(17) . 3_444 ?
C8 O7 In1 89.8(3) . 6_655 ?
C38 O3 In1 93.0(3) . 3 ?
C8 O8 In1 93.0(3) . 6_655 ?
C38 O4 In1 89.6(3) . 3 ?
C1 O5 In1 92.8(3) . . ?
C1 O6 In1 89.7(3) . . ?
C37 O2 In1 114.5(4) . 6_665 ?
C37 O1 H1 165(7) . . ?
C5 N2 C12 121.1(4) . . ?
C5 N2 C17 118.5(4) . . ?
C12 N2 C17 120.4(5) . . ?
C31 N1 C26 119.7(5) . . ?
C31 N1 C42 123.6(5) . . ?
C42 N1 C26 116.7(4) . . ?
C10 C9 C8 119.3(5) . . ?
C10 C9 C14 119.5(5) . . ?
C14 C9 C8 121.2(5) . . ?
O7 C8 In1 61.4(3) . 6_655 ?
O7 C8 O8 119.2(5) . . ?
O7 C8 C9 121.3(5) . . ?
O8 C8 In1 57.9(3) . 6_655 ?
O8 C8 C9 119.5(5) . . ?
C9 C8 In1 176.2(4) . 6_655 ?
N2 C5 C6 120.1(5) . . ?
C4 C5 N2 121.6(5) . . ?
C4 C5 C6 118.2(5) . . ?
O3 C38 In1 58.2(3) . 3 ?
O3 C38 O4 119.6(5) . . ?
O3 C38 C39 119.7(5) . . ?
O4 C38 In1 61.4(3) . 3 ?
O4 C38 C39 120.6(5) . . ?
C39 C38 In1 175.9(4) . 3 ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.6(5) . . ?
C11 C10 H10 120.2 . . ?
C11 C12 N2 120.8(5) . . ?
C13 C12 N2 120.6(5) . . ?
C13 C12 C11 118.5(5) . . ?
C28 C23 C21 119.5(5) . . ?
C24 C23 C28 118.9(5) . . ?
C24 C23 C21 121.5(5) . . ?
C18 C17 N2 119.3(5) . . ?
C18 C17 C16 121.6(5) . . ?
C16 C17 N2 119.1(5) . . ?
O5 C1 In1 58.1(3) . . ?
O5 C1 C2 119.6(5) . . ?
O6 C1 In1 61.5(3) . . ?
O6 C1 O5 119.6(5) . . ?
O6 C1 C2 120.8(5) . . ?
C2 C1 In1 177.5(4) . . ?
C7 C2 C1 120.1(5) . . ?
C3 C2 C1 121.5(5) . . ?
C3 C2 C7 118.3(5) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 C9 120.5(5) . . ?
C13 C14 H14 119.8 . . ?
C2 C7 H7 119.4 . . ?
C6 C7 C2 121.2(5) . . ?
C6 C7 H7 119.4 . . ?
C40 C39 C38 119.6(5) . . ?
C44 C39 C38 121.0(5) . . ?
C44 C39 C40 119.2(5) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(5) . . ?
C4 C3 H3 119.6 . . ?
C23 C28 H28 119.2 . . ?
C23 C28 C27 121.5(6) . . ?
C27 C28 H28 119.2 . . ?
C18 C20 H20 118.9 . . ?
C18 C20 C21 122.2(5) . . ?
C21 C20 H20 118.9 . . ?
C28 C27 C26 117.6(6) . . ?
C28 C27 C29 120.5(6) . . ?
C26 C27 C29 121.9(5) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.4(5) . . ?
C7 C6 H6 119.8 . . ?
C17 C18 C20 118.2(5) . . ?
C17 C18 C19 121.6(5) . . ?
C20 C18 C19 120.2(5) . . ?
C36 C31 N1 121.5(5) . . ?
C32 C31 N1 119.9(5) . . ?
C32 C31 C36 118.5(5) . . ?
C33 C34 C37 119.4(6) . . ?
C33 C34 C35 118.3(5) . . ?
C35 C34 C37 122.3(6) . . ?
C10 C11 C12 121.1(5) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C17 C16 C15 121.3(5) . . ?
C22 C16 C17 118.1(5) . . ?
C22 C16 C15 120.6(6) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.2(6) . . ?
C27 C26 N1 118.6(6) . . ?
C25 C26 N1 119.3(5) . . ?
C25 C26 C27 122.0(5) . . ?
C41 C42 N1 121.0(5) . . ?
C43 C42 N1 120.0(5) . . ?
C43 C42 C41 119.0(5) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.7(5) . . ?
C14 C13 H13 119.7 . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.7(6) . . ?
C35 C36 H36 119.7 . . ?
C5 C4 H4 119.5 . . ?
C3 C4 C5 120.9(5) . . ?
C3 C4 H4 119.5 . . ?
O2 C37 C34 113.6(5) . . ?
O1 C37 O2 124.3(6) . . ?
O1 C37 C34 122.1(6) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 C34 121.6(6) . . ?
C32 C33 H33 119.2 . . ?
C20 C21 C23 121.0(5) . . ?
C22 C21 C23 121.2(5) . . ?
C22 C21 C20 117.8(5) . . ?
C26 C25 C24 118.2(6) . . ?
C26 C25 C30 120.7(5) . . ?
C24 C25 C30 121.1(6) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.3(6) . . ?
C33 C32 H32 119.9 . . ?
C16 C22 H22 118.9 . . ?
C21 C22 C16 122.1(6) . . ?
C21 C22 H22 118.9 . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.6(6) . . ?
C41 C40 H40 119.7 . . ?
C23 C24 C25 121.8(6) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.7(6) . . ?
C36 C35 H35 119.7 . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.7(6) . . ?
C44 C43 H43 119.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C39 C44 H44 119.8 . . ?
C43 C44 C39 120.3(6) . . ?
C43 C44 H44 119.8 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C45 C46 H46 174.2 . . ?
C46 C45 H45 178.6 . . ?

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
In1 O7 C8 O8 3.2(5) 6_655 . . . ?
In1 O7 C8 C9 -176.9(5) 6_655 . . . ?
In1 O3 C38 O4 -2.0(5) 3 . . . ?
In1 O3 C38 C39 175.9(4) 3 . . . ?
In1 O8 C8 O7 -3.4(5) 6_655 . . . ?
In1 O8 C8 C9 176.8(4) 6_655 . . . ?
In1 O4 C38 O3 2.0(5) 3 . . . ?
In1 O4 C38 C39 -175.9(4) 3 . . . ?
In1 O5 C1 O6 -1.5(5) . . . . ?
In1 O5 C1 C2 -178.9(4) . . . . ?
In1 O6 C1 O5 1.5(5) . . . . ?
In1 O6 C1 C2 178.8(5) . . . . ?
In1 O2 C37 O1 -11.2(8) 6_665 . . . ?
In1 O2 C37 C34 167.2(4) 6_665 . . . ?
O3 C38 C39 C40 7.2(8) . . . . ?
O3 C38 C39 C44 -168.4(5) . . . . ?
O4 C38 C39 C40 -174.9(5) . . . . ?
O4 C38 C39 C44 9.5(8) . . . . ?
O5 C1 C2 C7 1.4(8) . . . . ?
O5 C1 C2 C3 -179.1(5) . . . . ?
O6 C1 C2 C7 -176.0(5) . . . . ?
O6 C1 C2 C3 3.5(8) . . . . ?
N2 C5 C6 C7 -179.3(5) . . . . ?
N2 C5 C4 C3 178.7(5) . . . . ?
N2 C12 C11 C10 -177.7(5) . . . . ?
N2 C12 C13 C14 179.4(6) . . . . ?
N2 C17 C18 C20 -177.7(5) . . . . ?
N2 C17 C18 C19 3.1(8) . . . . ?
N2 C17 C16 C22 178.9(5) . . . . ?
N2 C17 C16 C15 -1.2(9) . . . . ?
N1 C31 C36 C35 174.7(6) . . . . ?
N1 C31 C32 C33 -174.3(6) . . . . ?
N1 C26 C25 C24 180.0(5) . . . . ?
N1 C26 C25 C30 1.0(9) . . . . ?
N1 C42 C43 C44 -176.0(6) . . . . ?
C9 C10 C11 C12 -2.6(9) . . . . ?
C9 C14 C13 C12 -0.8(10) . . . . ?
C8 C9 C10 C11 178.1(5) . . . . ?
C8 C9 C14 C13 -176.4(6) . . . . ?
C5 N2 C12 C11 26.7(9) . . . . ?
C5 N2 C12 C13 -154.4(6) . . . . ?
C5 N2 C17 C18 67.3(7) . . . . ?
C5 N2 C17 C16 -111.5(6) . . . . ?
C38 C39 C40 C41 -175.2(5) . . . . ?
C38 C39 C44 C43 174.2(6) . . . . ?
C10 C9 C8 O7 -8.8(8) . . . . ?
C10 C9 C8 O8 171.1(5) . . . . ?
C10 C9 C14 C13 1.6(9) . . . . ?
C12 N2 C5 C6 43.9(8) . . . . ?
C12 N2 C5 C4 -138.2(6) . . . . ?
C12 N2 C17 C18 -113.6(6) . . . . ?
C12 N2 C17 C16 67.6(7) . . . . ?
C23 C28 C27 C26 -0.3(9) . . . . ?
C23 C28 C27 C29 178.9(6) . . . . ?
C23 C21 C22 C16 -177.9(6) . . . . ?
C17 N2 C5 C6 -137.0(6) . . . . ?
C17 N2 C5 C4 40.9(8) . . . . ?
C17 N2 C12 C11 -152.4(6) . . . . ?
C17 N2 C12 C13 26.5(9) . . . . ?
C17 C16 C22 C21 -0.9(9) . . . . ?
C1 C2 C7 C6 177.2(5) . . . . ?
C1 C2 C3 C4 -177.9(5) . . . . ?
C2 C7 C6 C5 0.2(9) . . . . ?
C2 C3 C4 C5 1.2(9) . . . . ?
C14 C9 C8 O7 169.2(5) . . . . ?
C14 C9 C8 O8 -11.0(8) . . . . ?
C14 C9 C10 C11 0.1(9) . . . . ?
C7 C2 C3 C4 1.7(9) . . . . ?
C3 C2 C7 C6 -2.4(9) . . . . ?
C28 C23 C21 C20 143.4(6) . . . . ?
C28 C23 C21 C22 -38.2(9) . . . . ?
C28 C23 C24 C25 0.6(9) . . . . ?
C28 C27 C26 N1 -179.9(5) . . . . ?
C28 C27 C26 C25 1.0(9) . . . . ?
C20 C21 C22 C16 0.4(9) . . . . ?
C27 C26 C25 C24 -0.9(9) . . . . ?
C27 C26 C25 C30 -179.8(6) . . . . ?
C6 C5 C4 C3 -3.4(9) . . . . ?
C18 C17 C16 C22 0.1(9) . . . . ?
C18 C17 C16 C15 -180.0(6) . . . . ?
C18 C20 C21 C23 179.2(5) . . . . ?
C18 C20 C21 C22 0.8(9) . . . . ?
C31 N1 C26 C27 66.8(8) . . . . ?
C31 N1 C26 C25 -114.0(7) . . . . ?
C31 N1 C42 C41 42.9(9) . . . . ?
C31 N1 C42 C43 -140.1(6) . . . . ?
C31 C36 C35 C34 0.0(10) . . . . ?
C34 C33 C32 C31 -0.8(10) . . . . ?
C11 C12 C13 C14 -1.7(9) . . . . ?
C16 C17 C18 C20 1.0(9) . . . . ?
C16 C17 C18 C19 -178.1(6) . . . . ?
C41 C42 C43 C44 1.0(10) . . . . ?
C26 N1 C31 C36 -151.5(6) . . . . ?
C26 N1 C31 C32 24.6(9) . . . . ?
C26 N1 C42 C41 -140.4(6) . . . . ?
C26 N1 C42 C43 36.6(9) . . . . ?
C26 C25 C24 C23 0.0(9) . . . . ?
C42 N1 C31 C36 25.0(10) . . . . ?
C42 N1 C31 C32 -158.8(6) . . . . ?
C42 N1 C26 C27 -110.0(7) . . . . ?
C42 N1 C26 C25 69.2(8) . . . . ?
C42 C41 C40 C39 1.1(9) . . . . ?
C42 C43 C44 C39 0.6(10) . . . . ?
C13 C12 C11 C10 3.4(9) . . . . ?
C36 C31 C32 C33 2.0(10) . . . . ?
C4 C5 C6 C7 2.6(9) . . . . ?
C37 C34 C33 C32 176.2(6) . . . . ?
C37 C34 C35 C36 -175.7(6) . . . . ?
C33 C34 C37 O2 -175.3(6) . . . . ?
C33 C34 C37 O1 3.2(10) . . . . ?
C33 C34 C35 C36 1.1(10) . . . . ?
C21 C23 C28 C27 178.9(6) . . . . ?
C21 C23 C24 C25 -178.7(6) . . . . ?
C21 C20 C18 C17 -1.5(9) . . . . ?
C21 C20 C18 C19 177.6(6) . . . . ?
C32 C31 C36 C35 -1.6(10) . . . . ?
C40 C39 C44 C43 -1.4(9) . . . . ?
C40 C41 C42 N1 175.1(6) . . . . ?
C40 C41 C42 C43 -1.9(9) . . . . ?
C24 C23 C28 C27 -0.5(9) . . . . ?
C24 C23 C21 C20 -37.2(9) . . . . ?
C24 C23 C21 C22 141.1(6) . . . . ?
C35 C34 C37 O2 1.6(9) . . . . ?
C35 C34 C37 O1 -179.9(6) . . . . ?
C35 C34 C33 C32 -0.7(10) . . . . ?
C44 C39 C40 C41 0.5(9) . . . . ?
C30 C25 C24 C23 179.0(6) . . . . ?
C29 C27 C26 N1 1.0(9) . . . . ?
C29 C27 C26 C25 -178.1(6) . . . . ?
C15 C16 C22 C21 179.2(6) . . . . ?

# end Validation Reply Form
_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 1.619
_oxdiff_exptl_absorpt_empirical_full_min 0.625
# start Validation Reply Form
_vrf_PLAT602_FJU-118-C2H2        
;
PROBLEM: PLAT602_ALERT_2_A Solvent Accessible VOID(S) in Structure ........          ! Check 
RESPONSE: Only the part of the pore was occupied with the guest molecules of acetylene
;
