# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_R-MPEA-InCl
_database_code_depnum_ccdc_archive 'CCDC 2161725'
loop_
_audit_author_name
_audit_author_address
RSMPEAInCl
;Nankai University
China
;
_audit_update_record             
;
2022-03-26 deposited with the CCDC.	2022-05-11 downloaded from the CCDC.
;
_audit_creation_date             2022-03-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl6 In, 3(Cl), 6(C9 H14 N)'
_chemical_formula_sum            'C54 H84 Cl9 In N6'
_chemical_formula_weight         1251.14
_chemical_absolute_configuration rm
_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'
Cl Cl 0.3639 0.7018 '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'

_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      trigonal
_space_group_IT_number           154
_space_group_name_H-M_alt        'P 32 2 1'
_space_group_name_Hall           'P 32 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'

_cell_length_a                   17.05090(10)
_cell_length_b                   17.05090(10)
_cell_length_c                   39.5214(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     9950.79(15)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    36540
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      73.1850
_cell_measurement_theta_min      3.1730
_shelx_estimated_absorpt_T_max   0.358
_shelx_estimated_absorpt_T_min   0.247
_exptl_absorpt_coefficient_mu    6.458
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3912
_exptl_crystal_size_max          0.3
_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  0.0536
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            67549
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.608
_diffrn_reflns_theta_min         2.993
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     32.00  80.00   0.50    0.50    --    0.00  82.00-180.00   96
  2  ω    -35.00  20.00   0.50    0.50    --    0.00  82.00-180.00  110
  3  ω    -66.00  40.00   0.50    0.50    --    0.00 -77.00  90.00  212
  4  ω     59.00 188.00   0.50    0.68    --   98.20  45.00   0.00  258
  5  ω     78.00 187.00   0.50    0.68    --   98.20  45.00  30.00  218
  6  ω     11.00  54.00   0.50    0.68    --   98.20 -45.00 -30.00   86
  7  ω     84.00 133.00   0.50    0.68    --   98.20  77.00 -90.00   98
  8  ω     14.00 141.00   0.50    0.68    --   98.20 -82.00-180.00  254
  9  ω     60.00 138.00   0.50    0.68    --   98.20 -45.00 -30.00  156
 10  ω     47.00 153.00   0.50    0.68    --   98.20  30.00-120.00  212
 11  ω    142.00 167.00   0.50    0.68    --   98.20 -15.00-150.00   50
 12  ω     12.00  48.00   0.50    0.68    --   98.20 -61.00 -60.00   72
 13  ω     76.00 101.00   0.50    0.68    --   98.20 -61.00 -60.00   50
 14  ω     15.00  85.00   0.50    0.68    --   98.20 -15.00-150.00  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0838361000
_diffrn_orient_matrix_UB_12      -0.0245313000
_diffrn_orient_matrix_UB_13      -0.0219276000
_diffrn_orient_matrix_UB_21      -0.0547236000
_diffrn_orient_matrix_UB_22      -0.0077709000
_diffrn_orient_matrix_UB_23      0.0320904000
_diffrn_orient_matrix_UB_31      0.0293035000
_diffrn_orient_matrix_UB_32      0.1011525000
_diffrn_orient_matrix_UB_33      -0.0028582000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.802
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                12481
_reflns_number_total             13247
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.430
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Flack x determined using 5196 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         13247
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0601P)²+3.1625P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0963
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C21(H21), C48(H48), C39(H39), C2(H2), C30(H30)
2.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C19(H19A,H19B), C28(H28A,H28B), C10(H10A,H10B), C46(H46A,
 H46B), C1(H1D,H1E)
2.c Aromatic/amide H refined with riding coordinates:
 C32(H32), C23(H23), C9(H9), C18(H18), C14(H14), C33(H33), C17(H17), C24(H24),
 C15(H15), C41(H41), C25(H25), C27(H27), C7(H7), C16(H16), C8(H8), C6(H6),
 C54(H54), C50(H50), C26(H26), C34(H34), C43(H43), C5(H5), C42(H42), C45(H45),
 C53(H53), C52(H52), C36(H36), C51(H51), C44(H44), C35(H35)
2.d Idealised Me refined as rotating group:
 N6(H6A,H6B,H6C), N4(H4A,H4B,H4C), N5(H5A,H5B,H5C), N1(H1A,H1B,H1C), N2(H2A,
 H2B,H2C), N3(H3D,H3E,H3F), C38(H38A,H38B,H38C), C11(H11A,H11B,H11C), C29(H29A,
 H29B,H29C), C20(H20A,H20B,H20C), C47(H47A,H47B,H47C), C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.33796(2) -0.02874(2) 0.32519(2) 0.02290(8) Uani 1 1 d . . . . .
Cl9 Cl 0.41388(7) -0.09437(7) 0.35974(2) 0.02720(19) Uani 1 1 d . . . . .
Cl3 Cl 0.000000 -0.07073(8) 0.333333 0.0287(3) Uani 1 2 d S T P . .
Cl8 Cl 0.19804(6) -0.10753(7) 0.36117(2) 0.02710(19) Uani 1 1 d . . . . .
Cl10 Cl 0.39812(7) 0.10794(6) 0.36250(2) 0.02798(19) Uani 1 1 d . . . . .
Cl5 Cl 0.47816(6) 0.04960(7) 0.28906(2) 0.0294(2) Uani 1 1 d . . . . .
Cl2 Cl -0.36970(7) -0.69723(6) 0.33643(3) 0.0314(2) Uani 1 1 d . . . . .
Cl7 Cl 0.27582(7) -0.16598(6) 0.28664(2) 0.0288(2) Uani 1 1 d . . . . .
Cl6 Cl 0.26073(7) 0.03323(7) 0.28894(2) 0.0294(2) Uani 1 1 d . . . . .
Cl1 Cl -0.32965(7) -0.03007(7) 0.33259(3) 0.0311(2) Uani 1 1 d . . . . .
Cl4 Cl 0.000000 -0.36971(8) 0.333333 0.0316(3) Uani 1 2 d S T P . .
N6 N 0.0766(2) -0.1795(2) 0.29323(8) 0.0302(8) Uani 1 1 d . . . . .
H6A H 0.132572 -0.168497 0.289213 0.036 Uiso 1 1 calc R U . . .
H6B H 0.044065 -0.234364 0.302321 0.036 Uiso 1 1 calc R U . . .
H6C H 0.078589 -0.138189 0.307499 0.036 Uiso 1 1 calc R U . . .
N4 N 0.2203(2) -0.2287(2) 0.03891(8) 0.0298(7) Uani 1 1 d . . . . .
H4A H 0.229647 -0.173508 0.043438 0.036 Uiso 1 1 calc R U . . .
H4B H 0.164962 -0.262542 0.030400 0.036 Uiso 1 1 calc R U . . .
H4C H 0.261131 -0.224697 0.023941 0.036 Uiso 1 1 calc R U . . .
N5 N -0.1138(2) -0.5061(3) 0.02599(9) 0.0313(7) Uani 1 1 d . . . . .
H5A H -0.089635 -0.534707 0.015122 0.038 Uiso 1 1 calc R U . . .
H5B H -0.083453 -0.447530 0.020684 0.038 Uiso 1 1 calc R U . . .
H5C H -0.171483 -0.529629 0.019943 0.038 Uiso 1 1 calc R U . . .
N1 N -0.1877(2) -0.0996(3) 0.30710(9) 0.0334(8) Uani 1 1 d . . . . .
H1A H -0.216030 -0.154995 0.315984 0.040 Uiso 1 1 calc R U . . .
H1B H -0.215549 -0.069715 0.313491 0.040 Uiso 1 1 calc R U . . .
H1C H -0.130562 -0.070171 0.314302 0.040 Uiso 1 1 calc R U . . .
N2 N -0.5169(2) -0.1421(2) 0.29027(8) 0.0301(7) Uani 1 1 d . . . . .
H2A H -0.559753 -0.184418 0.303307 0.036 Uiso 1 1 calc R U . . .
H2B H -0.529276 -0.097920 0.286649 0.036 Uiso 1 1 calc R U . . .
H2C H -0.463506 -0.119672 0.300534 0.036 Uiso 1 1 calc R U . . .
N3 N -0.2159(2) -0.5068(2) 0.31129(9) 0.0303(7) Uani 1 1 d . . . . .
H3D H -0.243879 -0.477268 0.318104 0.036 Uiso 1 1 calc R U . . .
H3E H -0.158966 -0.477894 0.318631 0.036 Uiso 1 1 calc R U . . .
H3F H -0.244518 -0.562747 0.319646 0.036 Uiso 1 1 calc R U . . .
C32 C 0.1363(4) -0.4473(3) 0.11845(12) 0.0411(11) Uani 1 1 d . . . . .
H32 H 0.112651 -0.477409 0.098114 0.049 Uiso 1 1 calc R U . . .
C37 C 0.0340(3) -0.1754(3) 0.26084(10) 0.0318(9) Uani 1 1 d . . . . .
H37A H 0.078944 -0.125957 0.247269 0.038 Uiso 1 1 calc R U . . .
H37B H -0.014083 -0.162427 0.265830 0.038 Uiso 1 1 calc R U . . .
C12 C -0.1289(3) -0.4551(3) 0.08409(11) 0.0346(9) Uani 1 1 d . . . . .
H12 H -0.085208 -0.392593 0.077760 0.042 Uiso 1 1 calc R U . . .
C19 C -0.2167(3) -0.5108(3) 0.27379(11) 0.0325(9) Uani 1 1 d . . . . .
H19A H -0.202902 -0.452412 0.264728 0.039 Uiso 1 1 calc R U . . .
H19B H -0.276885 -0.555345 0.266141 0.039 Uiso 1 1 calc R U . . .
C13 C -0.2234(3) -0.4687(3) 0.07892(10) 0.0323(9) Uani 1 1 d . . . . .
C28 C 0.2289(3) -0.2709(3) 0.07059(11) 0.0343(9) Uani 1 1 d . . . . .
H28A H 0.279419 -0.225689 0.083729 0.041 Uiso 1 1 calc R U . . .
H28B H 0.241846 -0.318619 0.064888 0.041 Uiso 1 1 calc R U . . .
C10 C -0.1082(3) -0.5169(3) 0.06322(11) 0.0343(9) Uani 1 1 d . . . . .
H10A H -0.047724 -0.504775 0.068765 0.041 Uiso 1 1 calc R U . . .
H10B H -0.150397 -0.579170 0.069347 0.041 Uiso 1 1 calc R U . . .
C23 C -0.1168(4) -0.6260(4) 0.30305(13) 0.0438(11) Uani 1 1 d . . . . .
H23 H -0.070595 -0.571242 0.311421 0.053 Uiso 1 1 calc R U . . .
C9 C -0.4225(4) -0.2606(4) 0.21162(13) 0.0429(11) Uani 1 1 d . . . . .
H9 H -0.425623 -0.284692 0.233021 0.051 Uiso 1 1 calc R U . . .
C21 C -0.1484(3) -0.5357(3) 0.26029(10) 0.0317(9) Uani 1 1 d . . . . .
H21 H -0.088407 -0.488796 0.267949 0.038 Uiso 1 1 calc R U . . .
C18 C -0.2974(3) -0.5529(4) 0.07218(12) 0.0387(10) Uani 1 1 d . . . . .
H18 H -0.289056 -0.602567 0.069824 0.046 Uiso 1 1 calc R U . . .
C40 C -0.0496(4) -0.2488(4) 0.20926(11) 0.0423(11) Uani 1 1 d . . . . .
C49 C -0.0602(3) 0.0529(3) 0.26276(11) 0.0325(9) Uani 1 1 d . . . . .
C22 C -0.1657(3) -0.6250(3) 0.27529(11) 0.0340(9) Uani 1 1 d . . . . .
C48 C -0.1564(3) -0.0150(3) 0.25245(11) 0.0370(10) Uani 1 1 d . . . . .
H48 H -0.195598 0.008343 0.260084 0.044 Uiso 1 1 calc R U . . .
C39 C -0.0053(3) -0.2629(3) 0.24020(11) 0.0342(9) Uani 1 1 d . . . . .
H39 H -0.053064 -0.311363 0.253765 0.041 Uiso 1 1 calc R U . . .
C14 C -0.2375(4) -0.3958(4) 0.08228(15) 0.0516(13) Uani 1 1 d . . . . .
H14 H -0.188639 -0.338312 0.086333 0.062 Uiso 1 1 calc R U . . .
C2 C -0.4222(3) -0.1298(3) 0.24019(12) 0.0382(10) Uani 1 1 d . . . . .
H2 H -0.377502 -0.129817 0.255756 0.046 Uiso 1 1 calc R U . . .
C46 C -0.1891(3) -0.1063(3) 0.26931(11) 0.0366(10) Uani 1 1 d . . . . .
H46A H -0.250334 -0.148104 0.261867 0.044 Uiso 1 1 calc R U . . .
H46B H -0.150772 -0.130359 0.262281 0.044 Uiso 1 1 calc R U . . .
C1 C -0.5140(3) -0.1831(3) 0.25727(11) 0.0372(10) Uani 1 1 d . . . . .
H1D H -0.560274 -0.185146 0.242416 0.045 Uiso 1 1 calc R U . . .
H1E H -0.527306 -0.244743 0.261019 0.045 Uiso 1 1 calc R U . . .
C31 C 0.1567(4) -0.3585(4) 0.12195(11) 0.0446(11) Uani 1 1 d . . . . .
C38 C 0.0650(4) -0.2897(4) 0.23259(14) 0.0468(12) Uani 1 1 d . . . . .
H38A H 0.115366 -0.240892 0.221088 0.070 Uiso 1 1 calc R U . . .
H38B H 0.038836 -0.342590 0.218471 0.070 Uiso 1 1 calc R U . . .
H38C H 0.085487 -0.302582 0.253368 0.070 Uiso 1 1 calc R U . . .
C11 C -0.1137(4) -0.4670(4) 0.12132(13) 0.0511(13) Uani 1 1 d . . . . .
H11A H -0.119952 -0.423317 0.134624 0.077 Uiso 1 1 calc R U . . .
H11B H -0.053882 -0.458111 0.124247 0.077 Uiso 1 1 calc R U . . .
H11C H -0.157592 -0.526935 0.128526 0.077 Uiso 1 1 calc R U . . .
C4 C -0.4211(4) -0.1798(3) 0.20845(12) 0.0419(11) Uani 1 1 d . . . . .
C29 C 0.1167(4) -0.2411(4) 0.10149(14) 0.0519(13) Uani 1 1 d . . . . .
H29A H 0.166005 -0.191863 0.113228 0.078 Uiso 1 1 calc R U . . .
H29B H 0.064429 -0.268654 0.115915 0.078 Uiso 1 1 calc R U . . .
H29C H 0.102904 -0.218765 0.081391 0.078 Uiso 1 1 calc R U . . .
C33 C 0.1507(4) -0.4924(4) 0.14493(14) 0.0518(13) Uani 1 1 d . . . . .
H33 H 0.135693 -0.552489 0.142262 0.062 Uiso 1 1 calc R U . . .
C20 C -0.1486(5) -0.5318(4) 0.22182(12) 0.0527(13) Uani 1 1 d . . . . .
H20A H -0.206530 -0.577398 0.213430 0.079 Uiso 1 1 calc R U . . .
H20B H -0.102246 -0.542462 0.213037 0.079 Uiso 1 1 calc R U . . .
H20C H -0.137159 -0.473179 0.214718 0.079 Uiso 1 1 calc R U . . .
C17 C -0.3840(4) -0.5649(4) 0.06886(13) 0.0512(13) Uani 1 1 d . . . . .
H17 H -0.432661 -0.621781 0.063752 0.061 Uiso 1 1 calc R U . . .
C24 C -0.1342(4) -0.7058(4) 0.31884(17) 0.0600(16) Uani 1 1 d . . . . .
H24 H -0.100121 -0.704354 0.337437 0.072 Uiso 1 1 calc R U . . .
C15 C -0.3245(5) -0.4081(5) 0.07964(18) 0.0687(18) Uani 1 1 d . . . . .
H15 H -0.333467 -0.358963 0.082276 0.082 Uiso 1 1 calc R U . . .
C30 C 0.1430(4) -0.3104(3) 0.09197(11) 0.0382(10) Uani 1 1 d . . . . .
H30 H 0.093688 -0.356654 0.078252 0.046 Uiso 1 1 calc R U . . .
C41 C -0.1370(4) -0.2650(4) 0.21138(16) 0.0535(14) Uani 1 1 d . . . . .
H41 H -0.169660 -0.288254 0.231281 0.064 Uiso 1 1 calc R U . . .
C25 C -0.2009(5) -0.7851(4) 0.30699(17) 0.0605(17) Uani 1 1 d . . . . .
H25 H -0.212090 -0.838840 0.317254 0.073 Uiso 1 1 calc R U . . .
C27 C -0.2359(4) -0.7069(3) 0.26415(15) 0.0508(13) Uani 1 1 d . . . . .
H27 H -0.272079 -0.708574 0.246236 0.061 Uiso 1 1 calc R U . . .
C7 C -0.4124(5) -0.2723(5) 0.15179(15) 0.0693(18) Uani 1 1 d . . . . .
H7 H -0.409057 -0.303071 0.132909 0.083 Uiso 1 1 calc R U . . .
C16 C -0.3972(4) -0.4928(5) 0.07313(17) 0.0665(18) Uani 1 1 d . . . . .
H16 H -0.455245 -0.500880 0.071647 0.080 Uiso 1 1 calc R U . . .
C8 C -0.4193(4) -0.3071(4) 0.18307(15) 0.0527(13) Uani 1 1 d . . . . .
H8 H -0.422009 -0.362649 0.185610 0.063 Uiso 1 1 calc R U . . .
C47 C -0.1665(4) -0.0269(4) 0.21388(13) 0.0640(17) Uani 1 1 d . . . . .
H47A H -0.151576 0.029831 0.203537 0.096 Uiso 1 1 calc R U . . .
H47B H -0.227849 -0.071248 0.208420 0.096 Uiso 1 1 calc R U . . .
H47C H -0.126384 -0.046761 0.205591 0.096 Uiso 1 1 calc R U . . .
C6 C -0.4105(6) -0.1917(5) 0.14806(15) 0.086(3) Uani 1 1 d . . . . .
H6 H -0.403810 -0.166635 0.126628 0.103 Uiso 1 1 calc R U . . .
C54 C 0.0106(3) 0.0396(4) 0.25364(17) 0.0557(15) Uani 1 1 d . . . . .
H54 H -0.000918 -0.010097 0.240400 0.067 Uiso 1 1 calc R U . . .
C50 C -0.0418(5) 0.1262(4) 0.28182(16) 0.072(2) Uani 1 1 d . . . . .
H50 H -0.087675 0.137952 0.287801 0.087 Uiso 1 1 calc R U . . .
C3 C -0.3955(5) -0.0311(4) 0.23447(15) 0.0578(15) Uani 1 1 d . . . . .
H3A H -0.441172 -0.028360 0.221188 0.087 Uiso 1 1 calc R U . . .
H3B H -0.338636 -0.000652 0.222727 0.087 Uiso 1 1 calc R U . . .
H3C H -0.389815 -0.002261 0.255904 0.087 Uiso 1 1 calc R U . . .
C26 C -0.2527(5) -0.7880(4) 0.27994(18) 0.0676(19) Uani 1 1 d . . . . .
H26 H -0.298873 -0.843408 0.272038 0.081 Uiso 1 1 calc R U . . .
C34 C 0.1866(6) -0.4493(5) 0.17466(15) 0.076(2) Uani 1 1 d . . . . .
H34 H 0.197712 -0.478774 0.192199 0.091 Uiso 1 1 calc R U . . .
C43 C -0.1306(6) -0.2147(6) 0.15469(16) 0.080(2) Uani 1 1 d . . . . .
H43 H -0.157228 -0.203291 0.136233 0.097 Uiso 1 1 calc R U . . .
C5 C -0.4183(6) -0.1469(4) 0.17615(14) 0.072(2) Uani 1 1 d . . . . .
H5 H -0.421676 -0.094556 0.173210 0.086 Uiso 1 1 calc R U . . .
C42 C -0.1773(5) -0.2469(5) 0.1840(2) 0.0701(19) Uani 1 1 d . . . . .
H42 H -0.236005 -0.256987 0.185796 0.084 Uiso 1 1 calc R U . . .
C45 C -0.0049(7) -0.2167(9) 0.17971(16) 0.115(4) Uani 1 1 d . . . . .
H45 H 0.053938 -0.206205 0.177533 0.138 Uiso 1 1 calc R U . . .
C53 C 0.0967(4) 0.0981(6) 0.2637(2) 0.096(3) Uani 1 1 d . . . . .
H53 H 0.143416 0.088387 0.257014 0.116 Uiso 1 1 calc R U . . .
C52 C 0.1152(6) 0.1700(8) 0.2832(2) 0.122(5) Uani 1 1 d . . . . .
H52 H 0.174172 0.209345 0.290283 0.146 Uiso 1 1 calc R U . . .
C36 C 0.1918(7) -0.3157(5) 0.15225(15) 0.082(2) Uani 1 1 d . . . . .
H36 H 0.205792 -0.255990 0.155128 0.099 Uiso 1 1 calc R U . . .
C51 C 0.0481(8) 0.1843(6) 0.29241(19) 0.117(4) Uani 1 1 d . . . . .
H51 H 0.060895 0.233631 0.306098 0.140 Uiso 1 1 calc R U . . .
C44 C -0.0457(8) -0.1993(10) 0.15260(17) 0.139(6) Uani 1 1 d . . . . .
H44 H -0.013413 -0.176588 0.132592 0.167 Uiso 1 1 calc R U . . .
C35 C 0.2064(8) -0.3600(6) 0.17831(17) 0.104(4) Uani 1 1 d . . . . .
H35 H 0.229894 -0.329957 0.198672 0.125 Uiso 1 1 calc R U . . .


_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 Cl9 2.4984(9) . ?
In1 Cl8 2.5127(9) . ?
In1 Cl10 2.5034(9) . ?
In1 Cl5 2.5189(9) . ?
In1 Cl7 2.5377(9) . ?
In1 Cl6 2.5087(9) . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
N6 H6C 0.8900 . ?
N6 C37 1.491(5) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N4 H4C 0.8900 . ?
N4 C28 1.488(5) . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
N5 H5C 0.8900 . ?
N5 C10 1.492(6) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C46 1.497(6) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2 C1 1.492(5) . ?
N3 H3D 0.8900 . ?
N3 H3E 0.8900 . ?
N3 H3F 0.8900 . ?
N3 C19 1.483(5) . ?
C32 H32 0.9300 . ?
C32 C31 1.381(7) . ?
C32 C33 1.391(7) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C39 1.529(6) . ?
C12 H12 0.9800 . ?
C12 C13 1.523(6) . ?
C12 C10 1.511(6) . ?
C12 C11 1.525(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C21 1.522(6) . ?
C13 C18 1.382(7) . ?
C13 C14 1.385(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C30 1.525(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C23 H23 0.9300 . ?
C23 C22 1.384(7) . ?
C23 C24 1.388(7) . ?
C9 H9 0.9300 . ?
C9 C4 1.373(7) . ?
C9 C8 1.396(7) . ?
C21 H21 0.9800 . ?
C21 C22 1.519(6) . ?
C21 C20 1.522(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.392(7) . ?
C40 C39 1.518(6) . ?
C40 C41 1.375(8) . ?
C40 C45 1.352(8) . ?
C49 C48 1.516(6) . ?
C49 C54 1.382(7) . ?
C49 C50 1.355(7) . ?
C22 C27 1.381(7) . ?
C48 H48 0.9800 . ?
C48 C46 1.520(6) . ?
C48 C47 1.536(7) . ?
C39 H39 0.9800 . ?
C39 C38 1.511(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.394(8) . ?
C2 H2 0.9800 . ?
C2 C1 1.519(7) . ?
C2 C4 1.521(6) . ?
C2 C3 1.524(7) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C1 H1D 0.9700 . ?
C1 H1E 0.9700 . ?
C31 C30 1.524(6) . ?
C31 C36 1.374(8) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C4 C5 1.385(7) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 C30 1.505(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.358(9) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C16 1.367(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.343(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.378(10) . ?
C30 H30 0.9800 . ?
C41 H41 0.9300 . ?
C41 C42 1.397(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.372(10) . ?
C27 H27 0.9300 . ?
C27 C26 1.410(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.351(9) . ?
C7 C6 1.366(10) . ?
C16 H16 0.9300 . ?
C8 H8 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C6 H6 0.9300 . ?
C6 C5 1.391(9) . ?
C54 H54 0.9300 . ?
C54 C53 1.358(9) . ?
C50 H50 0.9300 . ?
C50 C51 1.410(12) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C26 H26 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.392(11) . ?
C43 H43 0.9300 . ?
C43 C42 1.356(11) . ?
C43 C44 1.339(12) . ?
C5 H5 0.9300 . ?
C42 H42 0.9300 . ?
C45 H45 0.9300 . ?
C45 C44 1.388(9) . ?
C53 H53 0.9300 . ?
C53 C52 1.346(15) . ?
C52 H52 0.9300 . ?
C52 C51 1.332(17) . ?
C36 H36 0.9300 . ?
C36 C35 1.371(9) . ?
C51 H51 0.9300 . ?
C44 H44 0.9300 . ?
C35 H35 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl9 In1 Cl8 90.99(3) . . ?
Cl9 In1 Cl10 91.84(3) . . ?
Cl9 In1 Cl5 88.88(3) . . ?
Cl9 In1 Cl7 89.20(3) . . ?
Cl9 In1 Cl6 178.03(3) . . ?
Cl8 In1 Cl5 179.75(4) . . ?
Cl8 In1 Cl7 89.98(3) . . ?
Cl10 In1 Cl8 90.11(3) . . ?
Cl10 In1 Cl5 90.10(3) . . ?
Cl10 In1 Cl7 178.96(3) . . ?
Cl10 In1 Cl6 90.08(3) . . ?
Cl5 In1 Cl7 89.81(3) . . ?
Cl6 In1 Cl8 89.45(3) . . ?
Cl6 In1 Cl5 90.68(3) . . ?
Cl6 In1 Cl7 88.89(3) . . ?
H6A N6 H6B 109.5 . . ?
H6A N6 H6C 109.5 . . ?
H6B N6 H6C 109.5 . . ?
C37 N6 H6A 109.5 . . ?
C37 N6 H6B 109.5 . . ?
C37 N6 H6C 109.5 . . ?
H4A N4 H4B 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
C28 N4 H4A 109.5 . . ?
C28 N4 H4B 109.5 . . ?
C28 N4 H4C 109.5 . . ?
H5A N5 H5B 109.5 . . ?
H5A N5 H5C 109.5 . . ?
H5B N5 H5C 109.5 . . ?
C10 N5 H5A 109.5 . . ?
C10 N5 H5B 109.5 . . ?
C10 N5 H5C 109.5 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C46 N1 H1A 109.5 . . ?
C46 N1 H1B 109.5 . . ?
C46 N1 H1C 109.5 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C1 N2 H2A 109.5 . . ?
C1 N2 H2B 109.5 . . ?
C1 N2 H2C 109.5 . . ?
H3D N3 H3E 109.5 . . ?
H3D N3 H3F 109.5 . . ?
H3E N3 H3F 109.5 . . ?
C19 N3 H3D 109.5 . . ?
C19 N3 H3E 109.5 . . ?
C19 N3 H3F 109.5 . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.9(5) . . ?
C33 C32 H32 119.6 . . ?
N6 C37 H37A 108.9 . . ?
N6 C37 H37B 108.9 . . ?
N6 C37 C39 113.5(4) . . ?
H37A C37 H37B 107.7 . . ?
C39 C37 H37A 108.9 . . ?
C39 C37 H37B 108.9 . . ?
C13 C12 H12 107.6 . . ?
C13 C12 C11 110.3(4) . . ?
C10 C12 H12 107.6 . . ?
C10 C12 C13 114.8(4) . . ?
C10 C12 C11 108.6(4) . . ?
C11 C12 H12 107.6 . . ?
N3 C19 H19A 109.2 . . ?
N3 C19 H19B 109.2 . . ?
N3 C19 C21 111.9(3) . . ?
H19A C19 H19B 107.9 . . ?
C21 C19 H19A 109.2 . . ?
C21 C19 H19B 109.2 . . ?
C18 C13 C12 122.0(4) . . ?
C18 C13 C14 118.2(5) . . ?
C14 C13 C12 119.7(5) . . ?
N4 C28 H28A 109.2 . . ?
N4 C28 H28B 109.2 . . ?
N4 C28 C30 112.0(4) . . ?
H28A C28 H28B 107.9 . . ?
C30 C28 H28A 109.2 . . ?
C30 C28 H28B 109.2 . . ?
N5 C10 C12 113.6(4) . . ?
N5 C10 H10A 108.8 . . ?
N5 C10 H10B 108.8 . . ?
C12 C10 H10A 108.8 . . ?
C12 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C22 C23 H23 118.9 . . ?
C22 C23 C24 122.3(6) . . ?
C24 C23 H23 118.9 . . ?
C4 C9 H9 119.6 . . ?
C4 C9 C8 120.7(5) . . ?
C8 C9 H9 119.6 . . ?
C19 C21 H21 107.3 . . ?
C19 C21 C20 108.7(4) . . ?
C22 C21 C19 110.5(4) . . ?
C22 C21 H21 107.3 . . ?
C22 C21 C20 115.4(4) . . ?
C20 C21 H21 107.3 . . ?
C13 C18 H18 119.3 . . ?
C13 C18 C17 121.3(5) . . ?
C17 C18 H18 119.3 . . ?
C41 C40 C39 119.6(5) . . ?
C45 C40 C39 122.3(5) . . ?
C45 C40 C41 118.0(5) . . ?
C54 C49 C48 120.4(5) . . ?
C50 C49 C48 121.1(5) . . ?
C50 C49 C54 118.5(6) . . ?
C23 C22 C21 120.4(4) . . ?
C27 C22 C23 117.6(5) . . ?
C27 C22 C21 121.7(5) . . ?
C49 C48 H48 107.8 . . ?
C49 C48 C46 111.5(4) . . ?
C49 C48 C47 112.0(4) . . ?
C46 C48 H48 107.8 . . ?
C46 C48 C47 109.8(4) . . ?
C47 C48 H48 107.8 . . ?
C37 C39 H39 107.7 . . ?
C40 C39 C37 106.6(4) . . ?
C40 C39 H39 107.7 . . ?
C38 C39 C37 112.0(4) . . ?
C38 C39 C40 114.9(4) . . ?
C38 C39 H39 107.7 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(6) . . ?
C15 C14 H14 119.8 . . ?
C1 C2 H2 106.9 . . ?
C1 C2 C4 109.2(4) . . ?
C1 C2 C3 112.1(4) . . ?
C4 C2 H2 106.9 . . ?
C4 C2 C3 114.5(4) . . ?
C3 C2 H2 106.9 . . ?
N1 C46 C48 112.1(4) . . ?
N1 C46 H46A 109.2 . . ?
N1 C46 H46B 109.2 . . ?
C48 C46 H46A 109.2 . . ?
C48 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
N2 C1 C2 112.0(4) . . ?
N2 C1 H1D 109.2 . . ?
N2 C1 H1E 109.2 . . ?
C2 C1 H1D 109.2 . . ?
C2 C1 H1E 109.2 . . ?
H1D C1 H1E 107.9 . . ?
C32 C31 C30 119.4(4) . . ?
C36 C31 C32 118.2(5) . . ?
C36 C31 C30 122.4(5) . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C4 C2 119.2(4) . . ?
C9 C4 C5 118.0(5) . . ?
C5 C4 C2 122.8(5) . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.5(6) . . ?
C34 C33 H33 119.7 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C17 H17 120.1 . . ?
C16 C17 C18 119.8(6) . . ?
C16 C17 H17 120.1 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.3(6) . . ?
C25 C24 H24 120.3 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.3(6) . . ?
C16 C15 H15 119.9 . . ?
C28 C30 H30 107.3 . . ?
C31 C30 C28 107.2(4) . . ?
C31 C30 H30 107.3 . . ?
C29 C30 C28 112.9(4) . . ?
C29 C30 C31 114.5(4) . . ?
C29 C30 H30 107.3 . . ?
C40 C41 H41 119.6 . . ?
C40 C41 C42 120.7(6) . . ?
C42 C41 H41 119.6 . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 120.9(5) . . ?
C26 C25 H25 119.5 . . ?
C22 C27 H27 120.0 . . ?
C22 C27 C26 120.0(6) . . ?
C26 C27 H27 120.0 . . ?
C8 C7 H7 120.2 . . ?
C8 C7 C6 119.6(5) . . ?
C6 C7 H7 120.2 . . ?
C17 C16 C15 119.9(5) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C9 C8 H8 119.7 . . ?
C7 C8 C9 120.7(6) . . ?
C7 C8 H8 119.7 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C7 C6 H6 119.8 . . ?
C7 C6 C5 120.4(6) . . ?
C5 C6 H6 119.8 . . ?
C49 C54 H54 119.5 . . ?
C53 C54 C49 121.0(7) . . ?
C53 C54 H54 119.5 . . ?
C49 C50 H50 120.6 . . ?
C49 C50 C51 118.8(8) . . ?
C51 C50 H50 120.6 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C25 C26 C27 119.9(6) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C33 C34 H34 120.7 . . ?
C33 C34 C35 118.6(6) . . ?
C35 C34 H34 120.7 . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
C44 C43 C42 119.4(6) . . ?
C4 C5 C6 120.4(6) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.8(6) . . ?
C43 C42 H42 120.1 . . ?
C40 C45 H45 119.6 . . ?
C40 C45 C44 120.7(7) . . ?
C44 C45 H45 119.6 . . ?
C54 C53 H53 119.6 . . ?
C52 C53 C54 120.8(8) . . ?
C52 C53 H53 119.6 . . ?
C53 C52 H52 120.3 . . ?
C51 C52 C53 119.4(7) . . ?
C51 C52 H52 120.3 . . ?
C31 C36 H36 119.5 . . ?
C35 C36 C31 120.9(6) . . ?
C35 C36 H36 119.5 . . ?
C50 C51 H51 119.3 . . ?
C52 C51 C50 121.4(8) . . ?
C52 C51 H51 119.3 . . ?
C43 C44 C45 121.3(7) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 H44 119.4 . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.8(7) . . ?
C36 C35 H35 119.6 . . ?

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
N6 C37 C39 C40 177.3(4) . . . . ?
N6 C37 C39 C38 -56.4(5) . . . . ?
N4 C28 C30 C31 175.2(4) . . . . ?
N4 C28 C30 C29 -57.8(5) . . . . ?
N3 C19 C21 C22 56.3(5) . . . . ?
N3 C19 C21 C20 -176.0(4) . . . . ?
C32 C31 C30 C28 -86.1(6) . . . . ?
C32 C31 C30 C29 147.8(5) . . . . ?
C32 C31 C36 C35 0.2(13) . . . . ?
C32 C33 C34 C35 1.6(12) . . . . ?
C12 C13 C18 C17 177.4(4) . . . . ?
C12 C13 C14 C15 -176.2(5) . . . . ?
C19 C21 C22 C23 -97.0(5) . . . . ?
C19 C21 C22 C27 76.4(5) . . . . ?
C13 C12 C10 N5 60.5(5) . . . . ?
C13 C18 C17 C16 -1.6(8) . . . . ?
C13 C14 C15 C16 -1.0(10) . . . . ?
C10 C12 C13 C18 33.7(6) . . . . ?
C10 C12 C13 C14 -148.9(4) . . . . ?
C23 C22 C27 C26 -3.1(7) . . . . ?
C23 C24 C25 C26 -1.1(8) . . . . ?
C9 C4 C5 C6 -4.6(11) . . . . ?
C21 C22 C27 C26 -176.6(4) . . . . ?
C18 C13 C14 C15 1.4(8) . . . . ?
C18 C17 C16 C15 2.0(9) . . . . ?
C40 C41 C42 C43 1.3(10) . . . . ?
C40 C45 C44 C43 -1(2) . . . . ?
C49 C48 C46 N1 59.8(5) . . . . ?
C49 C54 C53 C52 0.9(9) . . . . ?
C49 C50 C51 C52 2.0(12) . . . . ?
C22 C23 C24 C25 -0.1(8) . . . . ?
C22 C27 C26 C25 1.9(8) . . . . ?
C48 C49 C54 C53 -177.6(5) . . . . ?
C48 C49 C50 C51 176.2(6) . . . . ?
C39 C40 C41 C42 175.8(5) . . . . ?
C39 C40 C45 C44 -175.9(10) . . . . ?
C14 C13 C18 C17 -0.1(7) . . . . ?
C14 C15 C16 C17 -0.8(11) . . . . ?
C2 C4 C5 C6 175.1(7) . . . . ?
C1 C2 C4 C9 -68.9(6) . . . . ?
C1 C2 C4 C5 111.5(6) . . . . ?
C31 C32 C33 C34 -1.1(9) . . . . ?
C31 C36 C35 C34 0.4(16) . . . . ?
C11 C12 C13 C18 -89.4(5) . . . . ?
C11 C12 C13 C14 88.0(6) . . . . ?
C11 C12 C10 N5 -175.5(4) . . . . ?
C4 C9 C8 C7 1.7(9) . . . . ?
C4 C2 C1 N2 174.8(4) . . . . ?
C33 C32 C31 C30 177.9(5) . . . . ?
C33 C32 C31 C36 0.1(9) . . . . ?
C33 C34 C35 C36 -1.3(15) . . . . ?
C20 C21 C22 C23 139.2(5) . . . . ?
C20 C21 C22 C27 -47.5(6) . . . . ?
C24 C23 C22 C21 175.9(4) . . . . ?
C24 C23 C22 C27 2.2(7) . . . . ?
C24 C25 C26 C27 0.3(9) . . . . ?
C30 C31 C36 C35 -177.5(8) . . . . ?
C41 C40 C39 C37 -84.8(6) . . . . ?
C41 C40 C39 C38 150.6(5) . . . . ?
C41 C40 C45 C44 1.1(16) . . . . ?
C7 C6 C5 C4 5.1(13) . . . . ?
C8 C9 C4 C2 -178.4(5) . . . . ?
C8 C9 C4 C5 1.3(8) . . . . ?
C8 C7 C6 C5 -2.0(13) . . . . ?
C47 C48 C46 N1 -175.5(4) . . . . ?
C6 C7 C8 C9 -1.4(10) . . . . ?
C54 C49 C48 C46 65.3(6) . . . . ?
C54 C49 C48 C47 -58.3(6) . . . . ?
C54 C49 C50 C51 -1.9(9) . . . . ?
C54 C53 C52 C51 -0.8(11) . . . . ?
C50 C49 C48 C46 -112.8(5) . . . . ?
C50 C49 C48 C47 123.6(6) . . . . ?
C50 C49 C54 C53 0.5(8) . . . . ?
C3 C2 C1 N2 -57.1(5) . . . . ?
C3 C2 C4 C9 164.5(5) . . . . ?
C3 C2 C4 C5 -15.2(8) . . . . ?
C42 C43 C44 C45 0.7(18) . . . . ?
C45 C40 C39 C37 92.2(8) . . . . ?
C45 C40 C39 C38 -32.5(9) . . . . ?
C45 C40 C41 C42 -1.3(11) . . . . ?
C53 C52 C51 C50 -0.6(13) . . . . ?
C36 C31 C30 C28 91.6(7) . . . . ?
C36 C31 C30 C29 -34.4(9) . . . . ?
C44 C43 C42 C41 -0.9(13) . . . . ?

_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 0.366 0.000 0.167 347.0 54.8 ?
2 -0.366 -0.366 0.500 347.0 54.8 ?
3 0.000 0.366 0.833 347.0 54.8 ?
4 0.029 0.360 0.089 11.3 0.0 ?
5 -0.029 0.331 0.578 11.3 0.2 ?
6 0.331 0.971 0.422 11.3 0.0 ?
7 0.360 0.029 0.911 11.3 0.2 ?
8 0.640 0.669 0.756 11.3 0.0 ?
9 0.669 0.640 0.244 11.3 0.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_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 3.978
_oxdiff_exptl_absorpt_empirical_full_min 0.552
####################################################################### 
# 
# 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_S-MPEA-In-Cl
_database_code_depnum_ccdc_archive 'CCDC 2161726'
loop_
_audit_author_name
_audit_author_address
RSMPEAInCl
;Nankai University
China
;
_audit_update_record             
;
2022-03-26 deposited with the CCDC.	2022-05-11 downloaded from the CCDC.
;
_audit_creation_date             2022-03-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl6 In, 3(Cl), 6(C9 H14 N)'
_chemical_formula_sum            'C54 H84 Cl9 In N6'
_chemical_formula_weight         1251.14
_chemical_absolute_configuration rm
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      trigonal
_space_group_IT_number           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'

_cell_length_a                   17.0073(2)
_cell_length_b                   17.0073(2)
_cell_length_c                   39.2070(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     9821.2(3)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    42488
_cell_measurement_temperature    100.3(8)
_cell_measurement_theta_max      29.7440
_cell_measurement_theta_min      3.6300
_shelx_estimated_absorpt_T_max   0.862
_shelx_estimated_absorpt_T_min   0.803
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3912
_exptl_crystal_size_max          0.3
_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  0.0388
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            89782
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.041
_diffrn_reflns_theta_min         3.411
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.3(8)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -76.00 -40.00   0.50    1.69    --    9.20  19.00-180.00   72
  2  ω      0.00  91.00   0.50    1.69    --    9.20  19.00-180.00  182
  3  ω    -36.00  36.00   0.50    1.69    --   -9.40 -82.00 120.00  144
  4  ω    -17.00  34.00   0.50    1.69    --   -9.40 -82.00-180.00  102
  5  ω     -1.00  26.00   0.50    1.69    --   -9.40 -38.00 -90.00   54
  6  ω    -85.00 -23.00   0.50    1.69    --   -9.40 -38.00 -90.00  124
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0013070000
_diffrn_orient_matrix_UB_12      0.0149419000
_diffrn_orient_matrix_UB_13      0.0167687000
_diffrn_orient_matrix_UB_21      -0.0046226000
_diffrn_orient_matrix_UB_22      0.0361739000
_diffrn_orient_matrix_UB_23      -0.0067841000
_diffrn_orient_matrix_UB_31      -0.0478911000
_diffrn_orient_matrix_UB_32      -0.0280750000
_diffrn_orient_matrix_UB_33      0.0001871000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.769
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.860
_reflns_number_gt                15431
_reflns_number_total             17211
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.350
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 
;
 Flack x determined using 6273 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.027(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         17211
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0346
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0296P)²+10.2938P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0801
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C8 \\sim C7 \\sim C6 \\sim C5 \\sim C4 \\sim C9: within 2A with sigma of 0.001
and sigma for terminal atoms of 0.002 within 2A
3.a Ternary CH refined with riding coordinates:
 C3(H3), C21(H21), C30(H30), C12(H12), C39(H39), C01O(H01O)
3.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C10(H10A,H10B), C28(H28A,H28B), C37(H37A,H37B), C1(H1A,H1B),
 C014(H01A,H01B)
3.c Aromatic/amide H refined with riding coordinates:
 C45(H45), C27(H27), C44(H44), C35(H35), C00V(H00V), C26(H26), C36(H36),
 C23(H23), C33(H33), C24(H24), C25(H25), C34(H34), C01B(H01C), C01E(H01E),
 C32(H32), C18(H18), C14(H14), C5(H5), C43(H43), C16(H16), C01N(H01N),
 C01P(H01P), C9(H9), C41(H41), C17(H17), C8(H8), C15(H15), C42(H42), C7(H7),
 C6(H6)
3.d Idealised Me refined as rotating group:
 N4(H4A,H4B,H4C), N6(H6A,H6B,H6C), N1(H1C,H1D,H1E), N2(H2D,H2E,H2F), N5(H5A,
 H5B,H5C), N3(H3A,H3B,H3C), C20(H20A,H20B,H20C), C29(H29A,H29B,H29C), C11(H11A,
 H11B,H11C), C38(H38A,H38B,H38C), C2(H2A,H2B,H2C), C01R(H01D,H01F,H01G)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.33840(2) 0.96930(2) 0.67520(2) 0.01320(5) Uani 1 1 d . . . . .
Cl6 Cl 0.19877(5) 0.89069(6) 0.63855(2) 0.01653(15) Uani 1 1 d . . . . .
Cl5 Cl 0.41438(6) 0.90324(5) 0.64060(2) 0.01558(15) Uani 1 1 d . . . . .
Cl9 Cl 0.47882(5) 1.04841(6) 0.71176(2) 0.01678(15) Uani 1 1 d . . . . .
Cl7 Cl 0.39900(6) 1.10602(5) 0.63740(2) 0.01714(15) Uani 1 1 d . . . . .
Cl8 Cl 0.26067(6) 1.03140(6) 0.71165(2) 0.01767(15) Uani 1 1 d . . . . .
Cl10 Cl 0.27612(6) 0.83237(5) 0.71443(2) 0.01704(15) Uani 1 1 d . . . . .
Cl4 Cl 0.000000 0.92650(7) 0.666667 0.0182(2) Uani 1 2 d S T P . .
Cl2 Cl 0.67066(6) 0.96846(6) 0.66769(2) 0.01964(17) Uani 1 1 d . . . . .
Cl1 Cl 0.37022(6) 0.67116(6) 0.67012(2) 0.02030(17) Uani 1 1 d . . . . .
Cl3 Cl 0.000000 0.62757(7) 0.666667 0.0209(2) Uani 1 2 d S T P . .
N4 N 0.5516(2) 0.7781(2) 0.62777(7) 0.0196(6) Uani 1 1 d . . . . .
H4A H 0.597886 0.769346 0.623131 0.024 Uiso 1 1 calc R U . . .
H4B H 0.515145 0.737044 0.642943 0.024 Uiso 1 1 calc R U . . .
H4C H 0.572587 0.833531 0.636282 0.024 Uiso 1 1 calc R U . . .
N6 N 0.1886(2) 1.0858(2) 0.64030(7) 0.0205(6) Uani 1 1 d . . . . .
H6A H 0.220853 1.143337 0.647084 0.025 Uiso 1 1 calc R U . . .
H6B H 0.212060 1.053977 0.649288 0.025 Uiso 1 1 calc R U . . .
H6C H 0.131370 1.062579 0.647184 0.025 Uiso 1 1 calc R U . . .
N1 N 0.3926(2) 0.5045(2) 0.69264(7) 0.0189(6) Uani 1 1 d . . . . .
H1C H 0.445375 0.534816 0.681737 0.023 Uiso 1 1 calc R U . . .
H1D H 0.357074 0.526967 0.686815 0.023 Uiso 1 1 calc R U . . .
H1E H 0.365602 0.446096 0.686964 0.023 Uiso 1 1 calc R U . . .
N2 N 0.2164(2) 0.7072(2) 0.64495(7) 0.0198(6) Uani 1 1 d . . . . .
H2D H 0.159130 0.680877 0.652175 0.024 Uiso 1 1 calc R U . . .
H2E H 0.246263 0.764548 0.652030 0.024 Uiso 1 1 calc R U . . .
H2F H 0.242783 0.677459 0.653334 0.024 Uiso 1 1 calc R U . . .
N5 N -0.0774(2) 0.7405(2) 0.62688(7) 0.0201(6) Uani 1 1 d . . . . .
H5A H -0.134100 0.696344 0.623109 0.024 Uiso 1 1 calc R U . . .
H5B H -0.077616 0.779920 0.641757 0.024 Uiso 1 1 calc R U . . .
H5C H -0.045096 0.716892 0.635282 0.024 Uiso 1 1 calc R U . . .
N3 N 0.4835(2) 0.8558(2) 0.71002(7) 0.0189(6) Uani 1 1 d . . . . .
H3A H 0.441921 0.812700 0.696708 0.023 Uiso 1 1 calc R U . . .
H3B H 0.537675 0.879725 0.700047 0.023 Uiso 1 1 calc R U . . .
H3C H 0.469297 0.899011 0.713319 0.023 Uiso 1 1 calc R U . . .
C45 C 0.4157(3) 0.8641(3) 0.54758(9) 0.0271(8) Uani 1 1 d . . . . .
H45 H 0.412788 0.892332 0.567482 0.032 Uiso 1 1 calc R U . . .
C19 C 0.2178(2) 0.7048(2) 0.60719(9) 0.0218(7) Uani 1 1 d . . . . .
H19A H 0.278138 0.720370 0.599534 0.026 Uiso 1 1 calc R U . . .
H19B H 0.204058 0.749582 0.598101 0.026 Uiso 1 1 calc R U . . .
C10 C -0.0361(2) 0.7880(2) 0.59422(9) 0.0214(7) Uani 1 1 d . . . . .
H10A H 0.011746 0.849411 0.599244 0.026 Uiso 1 1 calc R U . . .
H10B H -0.081987 0.792120 0.580904 0.026 Uiso 1 1 calc R U . . .
C27 C 0.1148(3) 0.4888(3) 0.63708(10) 0.0278(8) Uani 1 1 d . . . . .
H27 H 0.067938 0.497366 0.644860 0.033 Uiso 1 1 calc R U . . .
C28 C 0.4088(2) 0.5142(3) 0.73027(9) 0.0228(7) Uani 1 1 d . . . . .
H28A H 0.428309 0.576322 0.736809 0.027 Uiso 1 1 calc R U . . .
H28B H 0.457510 0.502360 0.735729 0.027 Uiso 1 1 calc R U . . .
C37 C 0.4997(3) 0.7684(3) 0.59580(9) 0.0229(7) Uani 1 1 d . . . . .
H37A H 0.438702 0.754571 0.601676 0.027 Uiso 1 1 calc R U . . .
H37B H 0.495009 0.717999 0.582586 0.027 Uiso 1 1 calc R U . . .
C3 C 0.1584(3) 1.1401(3) 0.58532(9) 0.0263(8) Uani 1 1 d . . . . .
H3 H 0.198115 1.202806 0.592857 0.032 Uiso 1 1 calc R U . . .
C31 C 0.2451(2) 0.4650(3) 0.74611(8) 0.0229(7) Uani 1 1 d . . . . .
C1 C 0.1912(3) 1.0817(3) 0.60225(9) 0.0268(8) Uani 1 1 d . . . . .
H1A H 0.153458 1.019236 0.594905 0.032 Uiso 1 1 calc R U . . .
H1B H 0.252967 1.101816 0.594987 0.032 Uiso 1 1 calc R U . . .
C44 C 0.3539(3) 0.8473(3) 0.52137(11) 0.0338(9) Uani 1 1 d . . . . .
H44 H 0.310002 0.864208 0.523892 0.041 Uiso 1 1 calc R U . . .
C21 C 0.1491(3) 0.6112(2) 0.59363(8) 0.0215(7) Uani 1 1 d . . . . .
H21 H 0.088752 0.598436 0.600971 0.026 Uiso 1 1 calc R U . . .
C30 C 0.3260(2) 0.4510(3) 0.75084(9) 0.0221(7) Uani 1 1 d . . . . .
H30 H 0.307405 0.388506 0.744265 0.027 Uiso 1 1 calc R U . . .
C35 C 0.1792(3) 0.5600(3) 0.73614(10) 0.0368(10) Uani 1 1 d . . . . .
H35 H 0.186684 0.616700 0.730860 0.044 Uiso 1 1 calc R U . . .
C00V C 0.5796(3) 0.7390(3) 0.78973(11) 0.0327(9) Uani 1 1 d . . . . .
H00V H 0.577565 0.715491 0.768129 0.039 Uiso 1 1 calc R U . . .
C4 C 0.0630(3) 1.1126(4) 0.59608(12) 0.0420(7) Uani 1 1 d . U . . .
C13 C 0.0447(3) 0.8002(3) 0.54148(10) 0.0312(9) Uani 1 1 d . . . . .
C20 C 0.1508(3) 0.6145(3) 0.55468(9) 0.0349(9) Uani 1 1 d . . . . .
H20A H 0.141323 0.662766 0.547068 0.052 Uiso 1 1 calc R U . . .
H20B H 0.103630 0.557763 0.545829 0.052 Uiso 1 1 calc R U . . .
H20C H 0.208666 0.625062 0.546663 0.052 Uiso 1 1 calc R U . . .
C26 C 0.1309(3) 0.4268(3) 0.65352(12) 0.0365(10) Uani 1 1 d . . . . .
H26 H 0.095627 0.394431 0.672128 0.044 Uiso 1 1 calc R U . . .
C36 C 0.2541(3) 0.5486(3) 0.73891(9) 0.0280(8) Uani 1 1 d . . . . .
H36 H 0.311849 0.598447 0.735849 0.034 Uiso 1 1 calc R U . . .
C29 C 0.3541(3) 0.4635(3) 0.78883(10) 0.0346(10) Uani 1 1 d . . . . .
H29A H 0.405557 0.455186 0.791659 0.052 Uiso 1 1 calc R U . . .
H29B H 0.304454 0.419570 0.802347 0.052 Uiso 1 1 calc R U . . .
H29C H 0.369817 0.523544 0.796066 0.052 Uiso 1 1 calc R U . . .
C22 C 0.1659(3) 0.5393(2) 0.60925(9) 0.0222(7) Uani 1 1 d . . . . .
C23 C 0.2360(3) 0.5257(3) 0.59847(11) 0.0340(9) Uani 1 1 d . . . . .
H23 H 0.272571 0.558961 0.580252 0.041 Uiso 1 1 calc R U . . .
C014 C 0.4863(3) 0.8160(3) 0.74332(9) 0.0297(8) Uani 1 1 d . . . . .
H01A H 0.473346 0.754149 0.739823 0.036 Uiso 1 1 calc R U . . .
H01B H 0.439570 0.813927 0.758096 0.036 Uiso 1 1 calc R U . . .
C33 C 0.0834(3) 0.4039(4) 0.74822(13) 0.0522(14) Uani 1 1 d . . . . .
H33 H 0.025233 0.354742 0.751397 0.063 Uiso 1 1 calc R U . . .
C24 C 0.2515(3) 0.4627(4) 0.61485(12) 0.0430(12) Uani 1 1 d . . . . .
H24 H 0.298013 0.453430 0.607240 0.052 Uiso 1 1 calc R U . . .
C25 C 0.1993(3) 0.4133(3) 0.64223(12) 0.0383(11) Uani 1 1 d . . . . .
H25 H 0.210501 0.371086 0.652933 0.046 Uiso 1 1 calc R U . . .
C11 C -0.0641(3) 0.6426(3) 0.56557(11) 0.0337(9) Uani 1 1 d . . . . .
H11A H -0.082209 0.609254 0.586592 0.051 Uiso 1 1 calc R U . . .
H11B H -0.036504 0.617817 0.551018 0.051 Uiso 1 1 calc R U . . .
H11C H -0.116389 0.638275 0.554439 0.051 Uiso 1 1 calc R U . . .
C34 C 0.0946(3) 0.4878(4) 0.74120(13) 0.0506(13) Uani 1 1 d . . . . .
H34 H 0.044272 0.495483 0.739876 0.061 Uiso 1 1 calc R U . . .
C38 C 0.6412(3) 0.8828(3) 0.56378(11) 0.0367(10) Uani 1 1 d . . . . .
H38A H 0.679143 0.901066 0.583688 0.055 Uiso 1 1 calc R U . . .
H38B H 0.663352 0.932647 0.548046 0.055 Uiso 1 1 calc R U . . .
H38C H 0.642254 0.832512 0.553122 0.055 Uiso 1 1 calc R U . . .
C01B C 0.5839(3) 0.6929(3) 0.81807(12) 0.0408(10) Uani 1 1 d . . . . .
H01C H 0.583131 0.638160 0.815566 0.049 Uiso 1 1 calc R U . . .
C12 C 0.0034(3) 0.7410(3) 0.57291(9) 0.0252(8) Uani 1 1 d . . . . .
H12 H 0.053208 0.742681 0.586027 0.030 Uiso 1 1 calc R U . . .
C40 C 0.4811(3) 0.8394(3) 0.54427(9) 0.0298(9) Uani 1 1 d . . . . .
C01E C 0.5888(5) 0.8076(4) 0.85347(12) 0.0645(18) Uani 1 1 d . . . . .
H01E H 0.594651 0.832166 0.875143 0.077 Uiso 1 1 calc R U . . .
C32 C 0.1583(3) 0.3915(3) 0.75066(11) 0.0372(10) Uani 1 1 d . . . . .
H32 H 0.150131 0.334268 0.755314 0.045 Uiso 1 1 calc R U . . .
C39 C 0.5450(3) 0.8548(3) 0.57398(9) 0.0256(8) Uani 1 1 d . . . . .
H39 H 0.547697 0.904007 0.587843 0.031 Uiso 1 1 calc R U . . .
C18 C 0.1349(3) 0.8681(3) 0.54163(13) 0.0399(10) Uani 1 1 d . . . . .
H18 H 0.171377 0.875536 0.560412 0.048 Uiso 1 1 calc R U . . .
C14 C -0.0087(4) 0.7926(4) 0.51368(12) 0.0656(19) Uani 1 1 d . . . . .
H14 H -0.069714 0.747968 0.513595 0.079 Uiso 1 1 calc R U . . .
C2 C 0.1675(4) 1.1380(4) 0.54657(10) 0.0482(13) Uani 1 1 d . . . . .
H2A H 0.229105 1.156131 0.540798 0.072 Uiso 1 1 calc R U . . .
H2B H 0.151152 1.179027 0.536234 0.072 Uiso 1 1 calc R U . . .
H2C H 0.127886 1.077580 0.538354 0.072 Uiso 1 1 calc R U . . .
C5 C 0.0456(4) 1.1701(4) 0.61446(12) 0.0497(8) Uani 1 1 d . U . . .
H5 H 0.090753 1.228899 0.619779 0.060 Uiso 1 1 calc R U . . .
C43 C 0.3575(4) 0.8062(4) 0.49205(12) 0.0528(14) Uani 1 1 d . . . . .
H43 H 0.316547 0.795326 0.474498 0.063 Uiso 1 1 calc R U . . .
C16 C 0.1170(4) 0.9159(3) 0.48550(12) 0.0488(13) Uani 1 1 d . . . . .
H16 H 0.141500 0.953693 0.466646 0.059 Uiso 1 1 calc R U . . .
C01N C 0.5891(4) 0.7283(4) 0.84959(12) 0.0545(14) Uani 1 1 d . . . . .
H01N H 0.592955 0.697973 0.868705 0.065 Uiso 1 1 calc R U . . .
C01O C 0.5772(3) 0.8698(3) 0.76045(10) 0.0304(9) Uani 1 1 d . . . . .
H01O H 0.622684 0.870588 0.744865 0.037 Uiso 1 1 calc R U . . .
C01P C 0.5799(4) 0.8525(3) 0.82529(11) 0.0520(14) Uani 1 1 d . . . . .
H01P H 0.574996 0.904154 0.828249 0.062 Uiso 1 1 calc R U . . .
C01Q C 0.5784(3) 0.8196(3) 0.79282(10) 0.0319(9) Uani 1 1 d . . . . .
C01R C 0.6027(4) 0.9685(3) 0.76653(14) 0.0509(14) Uani 1 1 d . . . . .
H01D H 0.607021 0.997437 0.745039 0.076 Uiso 1 1 calc R U . . .
H01F H 0.660046 0.999767 0.778083 0.076 Uiso 1 1 calc R U . . .
H01G H 0.556868 0.970227 0.780294 0.076 Uiso 1 1 calc R U . . .
C9 C -0.0085(3) 1.0274(4) 0.58745(13) 0.0505(8) Uani 1 1 d . U . . .
H9 H 0.003538 0.989122 0.574262 0.061 Uiso 1 1 calc R U . . .
C41 C 0.4850(5) 0.7980(5) 0.51449(12) 0.0641(18) Uani 1 1 d . . . . .
H41 H 0.529236 0.781584 0.511722 0.077 Uiso 1 1 calc R U . . .
C17 C 0.1710(3) 0.9255(4) 0.51338(15) 0.0518(13) Uani 1 1 d . . . . .
H17 H 0.231801 0.970603 0.513347 0.062 Uiso 1 1 calc R U . . .
C8 C -0.0953(4) 0.9977(5) 0.59756(14) 0.0595(9) Uani 1 1 d . U . . .
H8 H -0.141690 0.940681 0.590969 0.071 Uiso 1 1 calc R U . . .
C15 C 0.0272(5) 0.8505(5) 0.48591(13) 0.080(2) Uani 1 1 d . . . . .
H15 H -0.009892 0.844720 0.467524 0.096 Uiso 1 1 calc R U . . .
C42 C 0.4223(5) 0.7810(6) 0.48867(14) 0.081(2) Uani 1 1 d . . . . .
H42 H 0.424307 0.752124 0.468819 0.097 Uiso 1 1 calc R U . . .
C7 C -0.1131(4) 1.0492(5) 0.61636(14) 0.0629(9) Uani 1 1 d . U . . .
H7 H -0.172388 1.026854 0.623877 0.075 Uiso 1 1 calc R U . . .
C6 C -0.0503(4) 1.1331(5) 0.62552(14) 0.0583(9) Uani 1 1 d . U . . .
H6 H -0.066345 1.168283 0.638748 0.070 Uiso 1 1 calc R U . . .


_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 Cl6 2.5135(8) . ?
In1 Cl5 2.4949(8) . ?
In1 Cl9 2.5209(8) . ?
In1 Cl7 2.5037(8) . ?
In1 Cl8 2.5102(8) . ?
In1 Cl10 2.5384(8) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N4 H4C 0.8900 . ?
N4 C37 1.494(4) . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
N6 H6C 0.8900 . ?
N6 C1 1.495(4) . ?
N1 H1C 0.8900 . ?
N1 H1D 0.8900 . ?
N1 H1E 0.8900 . ?
N1 C28 1.495(4) . ?
N2 H2D 0.8900 . ?
N2 H2E 0.8900 . ?
N2 H2F 0.8900 . ?
N2 C19 1.482(4) . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
N5 H5C 0.8900 . ?
N5 C10 1.489(4) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 H3C 0.8900 . ?
N3 C014 1.483(4) . ?
C45 H45 0.9300 . ?
C45 C44 1.393(5) . ?
C45 C40 1.378(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C21 1.523(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C12 1.524(5) . ?
C27 H27 0.9300 . ?
C27 C26 1.375(6) . ?
C27 C22 1.392(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C30 1.508(5) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C39 1.533(5) . ?
C3 H3 0.9800 . ?
C3 C1 1.515(5) . ?
C3 C4 1.507(6) . ?
C3 C2 1.529(5) . ?
C31 C30 1.521(5) . ?
C31 C36 1.380(6) . ?
C31 C32 1.389(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C44 H44 0.9300 . ?
C44 C43 1.362(7) . ?
C21 H21 0.9800 . ?
C21 C20 1.528(5) . ?
C21 C22 1.517(5) . ?
C30 H30 0.9800 . ?
C30 C29 1.546(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.386(6) . ?
C35 C34 1.360(7) . ?
C00V H00V 0.9300 . ?
C00V C01B 1.383(6) . ?
C00V C01Q 1.386(6) . ?
C4 C5 1.362(7) . ?
C4 C9 1.390(8) . ?
C13 C12 1.522(5) . ?
C13 C18 1.384(6) . ?
C13 C14 1.383(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C26 H26 0.9300 . ?
C26 C25 1.367(7) . ?
C36 H36 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C22 C23 1.390(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.382(7) . ?
C014 H01A 0.9700 . ?
C014 H01B 0.9700 . ?
C014 C01O 1.505(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.370(8) . ?
C33 C32 1.395(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.378(7) . ?
C25 H25 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 C12 1.510(6) . ?
C34 H34 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C38 C39 1.512(6) . ?
C01B H01C 0.9300 . ?
C01B C01N 1.358(7) . ?
C12 H12 0.9800 . ?
C40 C39 1.523(5) . ?
C40 C41 1.382(6) . ?
C01E H01E 0.9300 . ?
C01E C01N 1.361(8) . ?
C01E C01P 1.394(7) . ?
C32 H32 0.9300 . ?
C39 H39 0.9800 . ?
C18 H18 0.9300 . ?
C18 C17 1.399(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.388(7) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C6 1.489(8) . ?
C43 H43 0.9300 . ?
C43 C42 1.374(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.384(8) . ?
C16 C15 1.368(8) . ?
C01N H01N 0.9300 . ?
C01O H01O 0.9800 . ?
C01O C01Q 1.535(6) . ?
C01O C01R 1.528(6) . ?
C01P H01P 0.9300 . ?
C01P C01Q 1.386(6) . ?
C01R H01D 0.9600 . ?
C01R H01F 0.9600 . ?
C01R H01G 0.9600 . ?
C9 H9 0.9300 . ?
C9 C8 1.360(8) . ?
C41 H41 0.9300 . ?
C41 C42 1.392(7) . ?
C17 H17 0.9300 . ?
C8 H8 0.9300 . ?
C8 C7 1.291(9) . ?
C15 H15 0.9300 . ?
C42 H42 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.334(9) . ?
C6 H6 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl6 In1 Cl9 179.77(3) . . ?
Cl6 In1 Cl10 90.49(3) . . ?
Cl5 In1 Cl6 90.80(3) . . ?
Cl5 In1 Cl9 89.06(3) . . ?
Cl5 In1 Cl7 91.77(3) . . ?
Cl5 In1 Cl8 177.90(3) . . ?
Cl5 In1 Cl10 89.36(3) . . ?
Cl9 In1 Cl10 89.69(3) . . ?
Cl7 In1 Cl6 89.79(3) . . ?
Cl7 In1 Cl9 90.04(3) . . ?
Cl7 In1 Cl8 90.29(3) . . ?
Cl7 In1 Cl10 178.83(3) . . ?
Cl8 In1 Cl6 89.60(3) . . ?
Cl8 In1 Cl9 90.54(3) . . ?
Cl8 In1 Cl10 88.58(3) . . ?
H4A N4 H4B 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
C37 N4 H4A 109.5 . . ?
C37 N4 H4B 109.5 . . ?
C37 N4 H4C 109.5 . . ?
H6A N6 H6B 109.5 . . ?
H6A N6 H6C 109.5 . . ?
H6B N6 H6C 109.5 . . ?
C1 N6 H6A 109.5 . . ?
C1 N6 H6B 109.5 . . ?
C1 N6 H6C 109.5 . . ?
H1C N1 H1D 109.5 . . ?
H1C N1 H1E 109.5 . . ?
H1D N1 H1E 109.5 . . ?
C28 N1 H1C 109.5 . . ?
C28 N1 H1D 109.5 . . ?
C28 N1 H1E 109.5 . . ?
H2D N2 H2E 109.5 . . ?
H2D N2 H2F 109.5 . . ?
H2E N2 H2F 109.5 . . ?
C19 N2 H2D 109.5 . . ?
C19 N2 H2E 109.5 . . ?
C19 N2 H2F 109.5 . . ?
H5A N5 H5B 109.5 . . ?
H5A N5 H5C 109.5 . . ?
H5B N5 H5C 109.5 . . ?
C10 N5 H5A 109.5 . . ?
C10 N5 H5B 109.5 . . ?
C10 N5 H5C 109.5 . . ?
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C014 N3 H3A 109.5 . . ?
C014 N3 H3B 109.5 . . ?
C014 N3 H3C 109.5 . . ?
C44 C45 H45 119.7 . . ?
C40 C45 H45 119.7 . . ?
C40 C45 C44 120.6(4) . . ?
N2 C19 H19A 109.4 . . ?
N2 C19 H19B 109.4 . . ?
N2 C19 C21 111.3(3) . . ?
H19A C19 H19B 108.0 . . ?
C21 C19 H19A 109.4 . . ?
C21 C19 H19B 109.4 . . ?
N5 C10 H10A 108.9 . . ?
N5 C10 H10B 108.9 . . ?
N5 C10 C12 113.5(3) . . ?
H10A C10 H10B 107.7 . . ?
C12 C10 H10A 108.9 . . ?
C12 C10 H10B 108.9 . . ?
C26 C27 H27 118.7 . . ?
C26 C27 C22 122.6(4) . . ?
C22 C27 H27 118.7 . . ?
N1 C28 H28A 108.9 . . ?
N1 C28 H28B 108.9 . . ?
N1 C28 C30 113.2(3) . . ?
H28A C28 H28B 107.7 . . ?
C30 C28 H28A 108.9 . . ?
C30 C28 H28B 108.9 . . ?
N4 C37 H37A 109.2 . . ?
N4 C37 H37B 109.2 . . ?
N4 C37 C39 112.1(3) . . ?
H37A C37 H37B 107.9 . . ?
C39 C37 H37A 109.2 . . ?
C39 C37 H37B 109.2 . . ?
C1 C3 H3 107.6 . . ?
C1 C3 C2 110.2(3) . . ?
C4 C3 H3 107.6 . . ?
C4 C3 C1 111.5(3) . . ?
C4 C3 C2 112.1(3) . . ?
C2 C3 H3 107.6 . . ?
C36 C31 C30 122.9(4) . . ?
C36 C31 C32 118.3(4) . . ?
C32 C31 C30 118.7(4) . . ?
N6 C1 C3 112.1(3) . . ?
N6 C1 H1A 109.2 . . ?
N6 C1 H1B 109.2 . . ?
C3 C1 H1A 109.2 . . ?
C3 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
C45 C44 H44 119.8 . . ?
C43 C44 C45 120.3(4) . . ?
C43 C44 H44 119.8 . . ?
C19 C21 H21 107.5 . . ?
C19 C21 C20 108.7(3) . . ?
C20 C21 H21 107.5 . . ?
C22 C21 C19 110.2(3) . . ?
C22 C21 H21 107.5 . . ?
C22 C21 C20 115.1(3) . . ?
C28 C30 C31 114.7(3) . . ?
C28 C30 H30 108.2 . . ?
C28 C30 C29 107.6(3) . . ?
C31 C30 H30 108.2 . . ?
C31 C30 C29 109.8(3) . . ?
C29 C30 H30 108.2 . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.5(5) . . ?
C01B C00V H00V 119.3 . . ?
C01B C00V C01Q 121.4(4) . . ?
C01Q C00V H00V 119.3 . . ?
C5 C4 C3 120.8(5) . . ?
C5 C4 C9 119.1(5) . . ?
C9 C4 C3 120.0(5) . . ?
C18 C13 C12 120.1(4) . . ?
C14 C13 C12 120.8(4) . . ?
C14 C13 C18 118.9(4) . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C27 C26 H26 120.4 . . ?
C25 C26 C27 119.3(4) . . ?
C25 C26 H26 120.4 . . ?
C31 C36 C35 121.6(4) . . ?
C31 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C22 C21 120.2(3) . . ?
C23 C22 C27 117.3(4) . . ?
C23 C22 C21 122.3(4) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0(4) . . ?
C24 C23 H23 120.0 . . ?
N3 C014 H01A 109.2 . . ?
N3 C014 H01B 109.2 . . ?
N3 C014 C01O 111.9(3) . . ?
H01A C014 H01B 107.9 . . ?
C01O C014 H01A 109.2 . . ?
C01O C014 H01B 109.2 . . ?
C34 C33 H33 119.7 . . ?
C34 C33 C32 120.6(5) . . ?
C32 C33 H33 119.7 . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.3(4) . . ?
C25 C24 H24 119.3 . . ?
C26 C25 C24 119.5(4) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
C35 C34 C33 120.3(5) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
C00V C01B H01C 120.3 . . ?
C01N C01B C00V 119.4(5) . . ?
C01N C01B H01C 120.3 . . ?
C10 C12 H12 107.4 . . ?
C13 C12 C10 106.0(3) . . ?
C13 C12 H12 107.4 . . ?
C11 C12 C10 113.3(3) . . ?
C11 C12 C13 115.0(3) . . ?
C11 C12 H12 107.4 . . ?
C45 C40 C39 119.4(3) . . ?
C45 C40 C41 119.1(4) . . ?
C41 C40 C39 121.4(4) . . ?
C01N C01E H01E 119.7 . . ?
C01N C01E C01P 120.7(5) . . ?
C01P C01E H01E 119.7 . . ?
C31 C32 C33 119.7(5) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C37 C39 H39 107.2 . . ?
C38 C39 C37 113.3(3) . . ?
C38 C39 C40 114.7(3) . . ?
C38 C39 H39 107.2 . . ?
C40 C39 C37 106.8(3) . . ?
C40 C39 H39 107.2 . . ?
C13 C18 H18 120.1 . . ?
C13 C18 C17 119.7(5) . . ?
C17 C18 H18 120.1 . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.1(5) . . ?
C15 C14 H14 119.4 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C5 H5 122.1 . . ?
C4 C5 C6 115.9(6) . . ?
C6 C5 H5 122.1 . . ?
C44 C43 H43 120.3 . . ?
C44 C43 C42 119.4(5) . . ?
C42 C43 H43 120.3 . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.4(5) . . ?
C01B C01N C01E 120.6(4) . . ?
C01B C01N H01N 119.7 . . ?
C01E C01N H01N 119.7 . . ?
C014 C01O H01O 107.1 . . ?
C014 C01O C01Q 109.0(3) . . ?
C014 C01O C01R 112.2(4) . . ?
C01Q C01O H01O 107.1 . . ?
C01R C01O H01O 107.1 . . ?
C01R C01O C01Q 114.0(4) . . ?
C01E C01P H01P 120.3 . . ?
C01Q C01P C01E 119.4(5) . . ?
C01Q C01P H01P 120.3 . . ?
C00V C01Q C01O 119.2(4) . . ?
C00V C01Q C01P 118.3(4) . . ?
C01P C01Q C01O 122.5(4) . . ?
C01O C01R H01D 109.5 . . ?
C01O C01R H01F 109.5 . . ?
C01O C01R H01G 109.5 . . ?
H01D C01R H01F 109.5 . . ?
H01D C01R H01G 109.5 . . ?
H01F C01R H01G 109.5 . . ?
C4 C9 H9 118.8 . . ?
C8 C9 C4 122.5(6) . . ?
C8 C9 H9 118.8 . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.5(5) . . ?
C42 C41 H41 120.2 . . ?
C18 C17 H17 119.7 . . ?
C16 C17 C18 120.6(5) . . ?
C16 C17 H17 119.7 . . ?
C9 C8 H8 120.2 . . ?
C7 C8 C9 119.6(7) . . ?
C7 C8 H8 120.2 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(6) . . ?
C16 C15 H15 119.9 . . ?
C43 C42 C41 121.1(5) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C8 C7 H7 118.5 . . ?
C8 C7 C6 123.0(6) . . ?
C6 C7 H7 118.5 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.7(6) . . ?
C7 C6 H6 120.1 . . ?

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
N4 C37 C39 C38 58.2(4) . . . . ?
N4 C37 C39 C40 -174.5(3) . . . . ?
N1 C28 C30 C31 -61.4(4) . . . . ?
N1 C28 C30 C29 176.1(3) . . . . ?
N2 C19 C21 C20 177.4(3) . . . . ?
N2 C19 C21 C22 -55.6(4) . . . . ?
N5 C10 C12 C13 -178.2(3) . . . . ?
N5 C10 C12 C11 54.7(4) . . . . ?
N3 C014 C01O C01Q -174.3(3) . . . . ?
N3 C014 C01O C01R 58.4(5) . . . . ?
C45 C44 C43 C42 0.4(9) . . . . ?
C45 C40 C39 C37 90.2(4) . . . . ?
C45 C40 C39 C38 -143.4(4) . . . . ?
C45 C40 C41 C42 -0.9(10) . . . . ?
C19 C21 C22 C27 98.0(4) . . . . ?
C19 C21 C22 C23 -77.0(4) . . . . ?
C27 C26 C25 C24 0.7(6) . . . . ?
C27 C22 C23 C24 1.3(6) . . . . ?
C3 C4 C5 C6 -176.1(4) . . . . ?
C3 C4 C9 C8 177.5(4) . . . . ?
C1 C3 C4 C5 114.8(5) . . . . ?
C1 C3 C4 C9 -64.7(5) . . . . ?
C44 C45 C40 C39 -177.2(4) . . . . ?
C44 C45 C40 C41 0.3(7) . . . . ?
C44 C43 C42 C41 -1.0(12) . . . . ?
C21 C22 C23 C24 176.4(4) . . . . ?
C30 C31 C36 C35 -177.3(3) . . . . ?
C30 C31 C32 C33 176.6(4) . . . . ?
C00V C01B C01N C01E 1.0(9) . . . . ?
C4 C3 C1 N6 -58.1(5) . . . . ?
C4 C5 C6 C7 -2.0(7) . . . . ?
C4 C9 C8 C7 -1.2(8) . . . . ?
C13 C18 C17 C16 1.0(8) . . . . ?
C13 C14 C15 C16 0.6(12) . . . . ?
C20 C21 C22 C27 -138.6(4) . . . . ?
C20 C21 C22 C23 46.4(5) . . . . ?
C26 C27 C22 C21 -175.9(4) . . . . ?
C26 C27 C22 C23 -0.7(6) . . . . ?
C36 C31 C30 C28 -31.0(5) . . . . ?
C36 C31 C30 C29 90.3(4) . . . . ?
C36 C31 C32 C33 -0.6(6) . . . . ?
C36 C35 C34 C33 -1.5(7) . . . . ?
C22 C27 C26 C25 -0.3(6) . . . . ?
C22 C23 C24 C25 -0.9(6) . . . . ?
C23 C24 C25 C26 -0.1(6) . . . . ?
C014 C01O C01Q C00V 70.1(5) . . . . ?
C014 C01O C01Q C01P -111.1(5) . . . . ?
C34 C35 C36 C31 1.2(6) . . . . ?
C34 C33 C32 C31 0.4(7) . . . . ?
C01B C00V C01Q C01O 177.7(4) . . . . ?
C01B C00V C01Q C01P -1.1(7) . . . . ?
C12 C13 C18 C17 -176.3(4) . . . . ?
C12 C13 C14 C15 175.5(6) . . . . ?
C40 C45 C44 C43 -0.1(7) . . . . ?
C40 C41 C42 C43 1.2(12) . . . . ?
C01E C01P C01Q C00V 4.3(8) . . . . ?
C01E C01P C01Q C01O -174.5(5) . . . . ?
C32 C31 C30 C28 151.9(3) . . . . ?
C32 C31 C30 C29 -86.8(4) . . . . ?
C32 C31 C36 C35 -0.1(6) . . . . ?
C32 C33 C34 C35 0.7(8) . . . . ?
C39 C40 C41 C42 176.7(6) . . . . ?
C18 C13 C12 C10 91.1(5) . . . . ?
C18 C13 C12 C11 -142.8(4) . . . . ?
C18 C13 C14 C15 1.4(10) . . . . ?
C14 C13 C12 C10 -83.0(5) . . . . ?
C14 C13 C12 C11 43.1(6) . . . . ?
C14 C13 C18 C17 -2.1(8) . . . . ?
C2 C3 C1 N6 176.7(4) . . . . ?
C2 C3 C4 C5 -121.1(5) . . . . ?
C2 C3 C4 C9 59.4(6) . . . . ?
C5 C4 C9 C8 -2.1(7) . . . . ?
C01N C01E C01P C01Q -5.0(10) . . . . ?
C01P C01E C01N C01B 2.3(10) . . . . ?
C01Q C00V C01B C01N -1.6(7) . . . . ?
C01R C01O C01Q C00V -163.6(5) . . . . ?
C01R C01O C01Q C01P 15.2(7) . . . . ?
C9 C4 C5 C6 3.4(7) . . . . ?
C9 C8 C7 C6 2.8(8) . . . . ?
C41 C40 C39 C37 -87.3(6) . . . . ?
C41 C40 C39 C38 39.1(7) . . . . ?
C17 C16 C15 C14 -1.8(11) . . . . ?
C8 C7 C6 C5 -1.2(9) . . . . ?
C15 C16 C17 C18 1.0(9) . . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 1 0 1.383
-1 2 0 2.395
0 2 0 2.766
-1 1 1 1.477
0 1 1 1.477
-2 2 1 2.814
-1 2 1 2.451
0 2 1 2.814
-1 1 2 1.729
0 1 2 1.729
-2 2 2 2.955
-1 2 2 2.611
0 2 2 2.955
0 0 3 1.558
-1 1 3 2.083
0 1 3 2.083
-2 2 3 3.175
-1 2 3 2.858
0 2 3 3.175
-1 1 4 2.496
0 1 4 2.496
-1 2 4 3.171
-1 1 5 2.943
0 1 5 2.943
0 0 6 3.117

_platon_squeeze_details          
;
TITL s-in-cl   P 31 2 1     R = 0.04
CELL   17.0073   17.0073   39.2070     90.00     90.00    120.00
SPGR P3121
# Solvent Accessible Volume =       839
# Electrons Found in S.A.V. =       154
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.251 0.920 0.837 !       5.11 eA-3
C102 0.958 0.300 0.195 !       4.32 eA-3
C103 0.719 0.723 0.521 !       3.01 eA-3
C104 0.998 0.388 0.195 !       2.96 eA-3
C105 0.929 0.359 0.162 !       2.62 eA-3
C106 0.991 0.441 0.159 !       1.42 eA-3
C107 0.104 0.395 0.124 !       0.81 eA-3
Q108 0.138 0.670 0.080 !       0.78 eA-3
Q109 0.013 0.411 0.218 !       0.69 eA-3
C110 0.049 0.487 0.139 !       0.66 eA-3
C111 0.238 0.950 0.876 !       0.64 eA-3
C112 0.091 0.469 0.146 !       0.63 eA-3
Q113 0.356 0.519 0.439 !       0.53 eA-3
C114 0.120 0.453 0.142 !       0.53 eA-3
Q115 0.425 0.546 0.454 !       0.52 eA-3
C116 0.779 0.784 0.482 !       0.50 eA-3
;
_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 0.000 0.369 0.167 249 51 ' '
2 0.024 0.357 0.909 8 0 ' '
3 0.369 1.000 0.833 249 52 ' '
4 0.274 0.595 0.492 8 0 ' '
5 0.324 0.729 0.157 7 0 ' '
6 0.333 0.976 0.575 8 0 ' '
7 0.357 0.024 0.091 8 0 ' '
8 0.631 0.631 0.500 248 51 ' '
9 0.405 0.676 0.824 8 0 ' '
10 0.595 0.270 0.509 7 0 ' '
11 0.643 0.667 0.242 8 0 ' '
12 0.667 0.643 0.758 8 0 ' '
13 0.676 0.405 0.176 8 0 ' '
14 0.729 0.324 0.843 7 0 ' '
15 0.976 0.333 0.424 8 0 ' '

_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 2.227
_oxdiff_exptl_absorpt_empirical_full_min 0.453
# start Validation Reply Form
_vrf_PLAT910_S-MPEA-In-Cl        
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         25 Note  
RESPONSE: May be caused by overloads at low angleand
so excluded during the data reduction
;
# end Validation Reply Form
