# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_kaz_iprcucl_alcl3_colorless_prizm
_database_code_depnum_ccdc_archive 'CCDC 1957373'
loop_
_audit_author_name
_audit_author_address
'Olesya Khoroshilova'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2021-01-15 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;
_audit_creation_date             2021-01-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H36 Al Cl3 N2'
_chemical_formula_sum            'C27 H36 Al Cl3 N2'
_chemical_formula_weight         521.91
_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'
Al Al 0.2130 0.2455 '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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.49269(12)
_cell_length_b                   19.41043(12)
_cell_length_c                   19.28026(14)
_cell_angle_alpha                90
_cell_angle_beta                 112.2615(9)
_cell_angle_gamma                90
_cell_volume                     5712.14(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    26123
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.7820
_cell_measurement_theta_min      2.3040
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.324
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62003
_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            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            46322
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.848
_diffrn_reflns_theta_min         2.895
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -105.00 -33.00   0.50    0.20    --  -38.82 -37.00 -36.00  144
  2  ω    -53.00 -28.00   0.50    0.20    --  -38.82  37.00 119.00   50
  3  ω     25.00 104.00   0.50    0.20    --   38.82  37.00 119.00  158
  4  ω     -4.00  39.00   0.50    0.20    --   38.82 -37.00 -36.00   86
  5  ω    100.00 125.00   0.50    0.62    --  107.00  37.00 119.00   50
  6  ω     41.00 122.00   0.50    0.62    --  107.00 -37.00 -36.00  162
  7  ω    -60.00 -14.00   0.50    0.20    --  -38.82  65.00  60.00   92
  8  ω    -51.00 -26.00   0.50    0.20    --  -38.82 -54.00 -60.00   50
  9  ω   -103.00 -57.00   0.50    0.20    --  -38.82 -54.00 -60.00   92
 10  ω    -56.00 -18.00   0.50    0.20    --  -38.82 -77.00-180.00   76
 11  ω    -17.00  23.00   0.50    0.20    --  -38.82  65.00 -90.00   80
 12  ω    -62.00 -26.00   0.50    0.20    --  -38.82  65.00 -90.00   72
 13  ω   -105.00 -31.00   0.50    0.20    --  -38.82 -77.00  90.00  148
 14  ω    -98.00 -73.00   0.50    0.20    --  -38.82 -77.00-180.00   50
 15  ω    -59.00  23.00   0.50    0.20    --  -38.82  54.00-120.00  164
 16  ω     -4.00  21.00   0.50    0.20    --  -38.82  37.00 119.00   50
 17  ω     -1.00  24.00   0.50    0.20    --  -38.82  65.00  60.00   50
 18  ω     20.00  51.00   0.50    0.20    --   38.82 -32.00  90.00   62
 19  ω    -21.00   5.00   0.50    0.20    --   38.82 -32.00  90.00   52
 20  ω     19.00  90.00   0.50    0.20    --   38.82  21.00 -90.00  142
 21  ω     46.00  96.00   0.50    0.20    --   38.82-138.00-150.00  100
 22  ω     93.00 157.00   0.50    0.62    --  107.00  30.00  90.00  128
 23  ω     92.00 157.00   0.50    0.62    --  107.00  37.00  30.00  130
 24  ω    121.00 156.00   0.50    0.62    --  107.00 111.00  60.00   70
 25  ω     57.00 110.00   0.50    0.62    --  107.00-111.00  30.00  106
 26  ω     98.00 124.00   0.50    0.62    --  107.00 -53.00-120.00   52
 27  ω     46.00  72.00   0.50    0.62    --  107.00 -53.00-120.00   52
 28  ω     42.00 127.00   0.50    0.62    --  107.00 -61.00 150.00  170
 29  ω     58.00 108.00   0.50    0.62    --  107.00 -93.00-180.00  100
 30  ω     65.00 131.00   0.50    0.62    --  107.00 -69.00   0.00  132
 31  ω     40.00 122.00   0.50    0.62    --  107.00 -22.00-180.00  164
 32  ω     42.00 117.00   0.50    0.62    --  107.00 -45.00 150.00  150
 33  ω     91.00 152.00   0.50    0.62    --  107.00  45.00 120.00  122
 34  ω     94.00 131.00   0.50    0.62    --  107.00  30.00   0.00   74
 35  ω    104.00 129.00   0.50    0.62    --  107.00 -77.00 -60.00   50
 36  ω     43.00  68.00   0.50    0.62    --  107.00 -77.00 -60.00   50
 37  ω    106.00 142.00   0.50    0.62    --  107.00  53.00 150.00   72
 38  ω     56.00  95.00   0.50    0.62    --  107.00 -93.00 -30.00   78
 39  ω     13.00  45.00   0.50    0.20    --   38.82  77.00-150.00   64
 40  ω     -8.00  18.00   0.50    0.20    --  -38.82  77.00  30.00   52
 41  ω    -49.00 -23.00   0.50    0.20    --  -38.82 -43.00-180.00   52
 42  ω    -51.00 -25.00   0.50    0.20    --  -38.82  32.00-150.00   52
 43  ω     -4.00  22.00   0.50    0.20    --  -38.82  32.00-150.00   52
 44  ω    -64.00 -39.00   0.50    0.20    --  -38.82  77.00  30.00   50
 45  ω     73.00  99.00   0.50    0.20    --   38.82  77.00 -60.00   52
 46  ω     56.00 105.00   0.50    0.20    --   38.82  77.00-180.00   98
 47  ω     34.00  60.00   0.50    0.20    --   38.82  77.00 -60.00   52
 48  ω     34.00  88.00   0.50    0.20    --   38.82  43.00 -90.00  108
 49  ω     19.00  51.00   0.50    0.20    --   38.82  54.00 -30.00   64
 50  ω     24.00  49.00   0.50    0.20    --   38.82  43.00   0.00   50
 51  ω     14.00  64.00   0.50    0.20    --   38.82  77.00-120.00  100
 52  ω     35.00  61.00   0.50    0.20    --   38.82  54.00 -60.00   52
 53  ω     82.00 107.00   0.50    0.62    --  107.00  73.00-161.36   50
 54  ω     61.00 119.00   0.50    0.62    --  107.00 -37.00-120.00  116
 55  ω    116.00 155.00   0.50    0.62    --  107.00  77.00-180.00   78
 56  ω     80.00 138.00   0.50    0.62    --  107.00  77.00-120.00  116
 57  ω     85.00 111.00   0.50    0.62    --  107.00  61.00 150.00   52
 58  ω     80.00 111.00   0.50    0.62    --  107.00  77.00-180.00   62
 59  ω    114.00 157.00   0.50    0.62    --  107.00  71.00 159.16   86
 60  ω    132.00 147.50   0.50    0.62    --  107.00  54.00-119.23   31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_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                10267
_reflns_number_total             11506
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         11506
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      1.026
_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)+(0.0432P)²+2.9241P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0915
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10A(H10A), C10(H10), C25A(H25A), C25(H25), C13A(H13A), C13(H13), C22(H22),
 C22A(H22A)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C6A(H6A), C7(H7), C20(H20), C8A(H8A), C2A(H2A), C3A(H3A), C20A(H20A),
 C18A(H18A), C3(H3), C8(H8), C7A(H7A), C2(H2), C19(H19), C18(H18), C19A(H19A)
2.c Idealised Me refined as rotating group:
 C11(H11D,H11E,H11F), C15A(H15A,H15B,H15C), C27(H27D,H27E,H27F), C23A(H23A,
 H23B,H23C), C26A(H26A,H26B,H26C), C27A(H27A,H27B,H27C), C26(H26D,H26E,H26F),
 C14A(H14A,H14B,H14C), C23(H23D,H23E,H23F), C24(H24D,H24E,H24F), C12A(H12A,H12B,
 H12C), C24A(H24A,H24B,H24C), C14(H14D,H14E,H14F), C12(H12D,H12E,H12F),
 C15(H15D,H15E,H15F), C11A(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl2A Cl 1.07714(2) 0.27907(2) 0.81068(2) 0.02229(9) Uani 1 1 d . . . . .
Cl3 Cl 0.43113(2) 0.85518(2) 0.76772(2) 0.02264(9) Uani 1 1 d . . . . .
Cl2 Cl 0.41495(2) 0.69451(2) 0.68383(2) 0.02463(9) Uani 1 1 d . . . . .
Cl1 Cl 0.53227(3) 0.71672(2) 0.87663(2) 0.02671(9) Uani 1 1 d . . . . .
Cl1A Cl 1.06095(2) 0.12723(2) 0.71296(2) 0.02380(9) Uani 1 1 d . . . . .
Cl3A Cl 0.96327(2) 0.27402(2) 0.61370(2) 0.02409(9) Uani 1 1 d . . . . .
Al1A Al 0.99449(3) 0.22040(2) 0.71656(3) 0.01561(10) Uani 1 1 d . . . . .
Al1 Al 0.49854(3) 0.76132(2) 0.76912(2) 0.01594(10) Uani 1 1 d . . . . .
N2A N 0.81830(8) 0.24998(6) 0.72710(7) 0.0154(2) Uani 1 1 d . . . . .
N2 N 0.66552(8) 0.72439(6) 0.74647(7) 0.0168(3) Uani 1 1 d . . . . .
N1A N 0.84973(8) 0.14242(6) 0.74542(7) 0.0162(3) Uani 1 1 d . . . . .
N1 N 0.63216(8) 0.83030(7) 0.71751(7) 0.0178(3) Uani 1 1 d . . . . .
C16A C 0.82315(9) 0.32421(8) 0.71977(8) 0.0157(3) Uani 1 1 d . . . . .
C17A C 0.85901(9) 0.36303(8) 0.78592(9) 0.0191(3) Uani 1 1 d . . . . .
C6 C 0.49753(10) 0.98576(8) 0.64035(9) 0.0197(3) Uani 1 1 d . . . . .
H6 H 0.4513 1.0008 0.5960 0.024 Uiso 1 1 calc R . . . .
C5A C 0.95846(9) 0.06246(8) 0.82861(8) 0.0174(3) Uani 1 1 d . . . . .
C9A C 0.86489(10) 0.02746(8) 0.70036(8) 0.0174(3) Uani 1 1 d . . . . .
C5 C 0.52681(10) 0.91791(8) 0.64519(9) 0.0176(3) Uani 1 1 d . . . . .
C1A C 0.88104(9) 0.20298(8) 0.73098(8) 0.0147(3) Uani 1 1 d . . . . .
C17 C 0.63610(9) 0.60174(8) 0.71934(9) 0.0182(3) Uani 1 1 d . . . . .
C6A C 0.99340(10) -0.00366(8) 0.84080(9) 0.0202(3) Uani 1 1 d . . . . .
H6A H 1.0370 -0.0150 0.8882 0.024 Uiso 1 1 calc R . . . .
C4 C 0.59556(10) 0.89890(8) 0.71131(9) 0.0168(3) Uani 1 1 d . . . . .
C21A C 0.78594(9) 0.35357(8) 0.64833(9) 0.0176(3) Uani 1 1 d . . . . .
C4A C 0.89309(9) 0.07584(8) 0.75816(8) 0.0160(3) Uani 1 1 d . . . . .
C16 C 0.66915(9) 0.65380(8) 0.77278(9) 0.0166(3) Uani 1 1 d . . . . .
C1 C 0.60638(9) 0.77375(8) 0.74482(8) 0.0155(3) Uani 1 1 d . . . . .
C21 C 0.71136(10) 0.64158(8) 0.84988(9) 0.0191(3) Uani 1 1 d . . . . .
C7 C 0.53436(11) 1.03166(8) 0.69875(9) 0.0215(3) Uani 1 1 d . . . . .
H7 H 0.5136 1.0777 0.6941 0.026 Uiso 1 1 calc R . . . .
C9 C 0.63398(10) 0.94360(8) 0.77190(9) 0.0189(3) Uani 1 1 d . . . . .
C20 C 0.71912(10) 0.57262(9) 0.87256(9) 0.0234(3) Uani 1 1 d . . . . .
H20 H 0.7466 0.5618 0.9243 0.028 Uiso 1 1 calc R . . . .
C10A C 0.99147(11) 0.11653(9) 0.89014(9) 0.0235(3) Uani 1 1 d . . . . .
H10A H 0.9726 0.1627 0.8664 0.028 Uiso 1 1 calc R . . . .
C10 C 0.48389(11) 0.86861(9) 0.58019(9) 0.0232(3) Uani 1 1 d . . . . .
H10 H 0.5104 0.8220 0.5954 0.028 Uiso 1 1 calc R . . . .
C25A C 0.73971(10) 0.31149(9) 0.57790(9) 0.0213(3) Uani 1 1 d . . . . .
H25A H 0.7650 0.2640 0.5866 0.026 Uiso 1 1 calc R . . . .
C25 C 0.75060(10) 0.69905(9) 0.90621(9) 0.0233(3) Uani 1 1 d . . . . .
H25 H 0.7122 0.7405 0.8886 0.028 Uiso 1 1 calc R . . . .
C8A C 0.90327(10) -0.03774(8) 0.71565(9) 0.0211(3) Uani 1 1 d . . . . .
H8A H 0.8860 -0.0719 0.6776 0.025 Uiso 1 1 calc R . . . .
C2A C 0.76845(10) 0.15128(8) 0.74966(10) 0.0219(3) Uani 1 1 d . . . . .
H2A H 0.7333 0.1165 0.7589 0.026 Uiso 1 1 calc R . . . .
C3A C 0.74887(10) 0.21888(8) 0.73817(9) 0.0215(3) Uani 1 1 d . . . . .
H3A H 0.6972 0.2409 0.7378 0.026 Uiso 1 1 calc R . . . .
C13A C 0.79833(10) 0.04355(8) 0.62226(9) 0.0209(3) Uani 1 1 d . . . . .
H13A H 0.7755 0.0912 0.6230 0.025 Uiso 1 1 calc R . . . .
C20A C 0.78813(10) 0.42539(8) 0.64433(10) 0.0227(3) Uani 1 1 d . . . . .
H20A H 0.7642 0.4474 0.5968 0.027 Uiso 1 1 calc R . . . .
C18A C 0.85934(10) 0.43444(9) 0.77802(10) 0.0245(3) Uani 1 1 d . . . . .
H18A H 0.8839 0.4625 0.8214 0.029 Uiso 1 1 calc R . . . .
C3 C 0.72672(10) 0.75001(9) 0.72045(10) 0.0226(3) Uani 1 1 d . . . . .
H3 H 0.7744 0.7255 0.7162 0.027 Uiso 1 1 calc R . . . .
C8 C 0.60141(10) 1.01071(8) 0.76399(9) 0.0216(3) Uani 1 1 d . . . . .
H8 H 0.6256 1.0425 0.8040 0.026 Uiso 1 1 calc R . . . .
C7A C 0.96601(10) -0.05343(8) 0.78520(9) 0.0221(3) Uani 1 1 d . . . . .
H7A H 0.9904 -0.0984 0.7949 0.027 Uiso 1 1 calc R . . . .
C13 C 0.70636(11) 0.92102(9) 0.84465(9) 0.0244(3) Uani 1 1 d . . . . .
H13 H 0.7254 0.8737 0.8367 0.029 Uiso 1 1 calc R . . . .
C2 C 0.70595(10) 0.81653(9) 0.70222(10) 0.0236(3) Uani 1 1 d . . . . .
H2 H 0.7361 0.8479 0.6827 0.028 Uiso 1 1 calc R . . . .
C19 C 0.68762(11) 0.51999(9) 0.82107(10) 0.0251(3) Uani 1 1 d . . . . .
H19 H 0.6943 0.4735 0.8378 0.030 Uiso 1 1 calc R . . . .
C18 C 0.64649(10) 0.53403(8) 0.74555(10) 0.0232(3) Uani 1 1 d . . . . .
H18 H 0.6250 0.4971 0.7110 0.028 Uiso 1 1 calc R . . . .
C19A C 0.82447(11) 0.46504(9) 0.70816(10) 0.0259(4) Uani 1 1 d . . . . .
H19A H 0.8255 0.5138 0.7040 0.031 Uiso 1 1 calc R . . . .
C22 C 0.59249(11) 0.61636(9) 0.63558(9) 0.0247(3) Uani 1 1 d . . . . .
H22 H 0.5709 0.6650 0.6293 0.030 Uiso 1 1 calc R . . . .
C22A C 0.89192(11) 0.33006(9) 0.86337(9) 0.0249(3) Uani 1 1 d . . . . .
H22A H 0.9103 0.2818 0.8585 0.030 Uiso 1 1 calc R . . . .
C11 C 0.38505(11) 0.86300(9) 0.56111(10) 0.0267(4) Uani 1 1 d . . . . .
H11D H 0.3747 0.8449 0.6045 0.040 Uiso 1 1 calc GR . . . .
H11E H 0.3590 0.8318 0.5184 0.040 Uiso 1 1 calc GR . . . .
H11F H 0.3582 0.9087 0.5482 0.040 Uiso 1 1 calc GR . . . .
C15A C 0.84272(12) 0.04212(11) 0.56520(9) 0.0312(4) Uani 1 1 d . . . . .
H15A H 0.8910 0.0754 0.5800 0.047 Uiso 1 1 calc GR . . . .
H15B H 0.7998 0.0542 0.5155 0.047 Uiso 1 1 calc GR . . . .
H15C H 0.8657 -0.0042 0.5637 0.047 Uiso 1 1 calc GR . . . .
C27 C 0.75578(12) 0.68171(11) 0.98557(10) 0.0332(4) Uani 1 1 d . . . . .
H27D H 0.6990 0.6641 0.9830 0.050 Uiso 1 1 calc GR . . . .
H27E H 0.7707 0.7233 1.0166 0.050 Uiso 1 1 calc GR . . . .
H27F H 0.8009 0.6466 1.0078 0.050 Uiso 1 1 calc GR . . . .
C23A C 0.81794(13) 0.32668(11) 0.89342(10) 0.0346(4) Uani 1 1 d . . . . .
H23A H 0.7991 0.3735 0.8991 0.052 Uiso 1 1 calc GR . . . .
H23B H 0.8393 0.3034 0.9422 0.052 Uiso 1 1 calc GR . . . .
H23C H 0.7683 0.3009 0.8581 0.052 Uiso 1 1 calc GR . . . .
C26A C 0.64170(11) 0.30600(10) 0.56358(10) 0.0307(4) Uani 1 1 d . . . . .
H26A H 0.6343 0.2794 0.6040 0.046 Uiso 1 1 calc GR . . . .
H26B H 0.6110 0.2829 0.5156 0.046 Uiso 1 1 calc GR . . . .
H26C H 0.6173 0.3523 0.5621 0.046 Uiso 1 1 calc GR . . . .
C27A C 0.75109(12) 0.34088(11) 0.50845(9) 0.0316(4) Uani 1 1 d . . . . .
H27A H 0.7166 0.3833 0.4928 0.047 Uiso 1 1 calc GR . . . .
H27B H 0.7308 0.3071 0.4677 0.047 Uiso 1 1 calc GR . . . .
H27C H 0.8131 0.3511 0.5204 0.047 Uiso 1 1 calc GR . . . .
C26 C 0.84191(12) 0.71826(11) 0.90879(11) 0.0341(4) Uani 1 1 d . . . . .
H26D H 0.8796 0.6774 0.9215 0.051 Uiso 1 1 calc GR . . . .
H26E H 0.8674 0.7539 0.9468 0.051 Uiso 1 1 calc GR . . . .
H26F H 0.8371 0.7357 0.8597 0.051 Uiso 1 1 calc GR . . . .
C14A C 0.72098(11) -0.00623(10) 0.59987(10) 0.0294(4) Uani 1 1 d . . . . .
H14A H 0.7418 -0.0532 0.5980 0.044 Uiso 1 1 calc GR . . . .
H14B H 0.6781 0.0065 0.5504 0.044 Uiso 1 1 calc GR . . . .
H14C H 0.6935 -0.0040 0.6368 0.044 Uiso 1 1 calc GR . . . .
C23 C 0.51389(13) 0.56924(11) 0.59641(11) 0.0363(4) Uani 1 1 d . . . . .
H23D H 0.5341 0.5216 0.5980 0.054 Uiso 1 1 calc GR . . . .
H23E H 0.4844 0.5837 0.5441 0.054 Uiso 1 1 calc GR . . . .
H23F H 0.4728 0.5723 0.6220 0.054 Uiso 1 1 calc GR . . . .
C24 C 0.65864(14) 0.60961(12) 0.59721(11) 0.0391(5) Uani 1 1 d . . . . .
H24D H 0.7096 0.6389 0.6231 0.059 Uiso 1 1 calc GR . . . .
H24E H 0.6310 0.6242 0.5448 0.059 Uiso 1 1 calc GR . . . .
H24F H 0.6775 0.5615 0.5993 0.059 Uiso 1 1 calc GR . . . .
C12A C 1.09138(12) 0.11676(10) 0.92694(10) 0.0338(4) Uani 1 1 d . . . . .
H12A H 1.1115 0.0734 0.9540 0.051 Uiso 1 1 calc GR . . . .
H12B H 1.1106 0.1554 0.9621 0.051 Uiso 1 1 calc GR . . . .
H12C H 1.1161 0.1217 0.8883 0.051 Uiso 1 1 calc GR . . . .
C24A C 0.97068(12) 0.36769(12) 0.92030(10) 0.0392(5) Uani 1 1 d . . . . .
H24A H 1.0170 0.3718 0.9004 0.059 Uiso 1 1 calc GR . . . .
H24B H 0.9927 0.3416 0.9673 0.059 Uiso 1 1 calc GR . . . .
H24C H 0.9527 0.4138 0.9296 0.059 Uiso 1 1 calc GR . . . .
C14 C 0.67238(13) 0.91684(14) 0.90799(11) 0.0434(5) Uani 1 1 d . . . . .
H14D H 0.6536 0.9627 0.9172 0.065 Uiso 1 1 calc GR . . . .
H14E H 0.7192 0.9001 0.9536 0.065 Uiso 1 1 calc GR . . . .
H14F H 0.6226 0.8850 0.8938 0.065 Uiso 1 1 calc GR . . . .
C12 C 0.50137(13) 0.89153(11) 0.51102(11) 0.0365(4) Uani 1 1 d . . . . .
H12D H 0.4786 0.9382 0.4968 0.055 Uiso 1 1 calc GR . . . .
H12E H 0.4721 0.8599 0.4694 0.055 Uiso 1 1 calc GR . . . .
H12F H 0.5646 0.8911 0.5226 0.055 Uiso 1 1 calc GR . . . .
C15 C 0.78550(12) 0.96817(13) 0.86543(11) 0.0432(5) Uani 1 1 d . . . . .
H15D H 0.8046 0.9713 0.8232 0.065 Uiso 1 1 calc GR . . . .
H15E H 0.8332 0.9495 0.9092 0.065 Uiso 1 1 calc GR . . . .
H15F H 0.7698 1.0141 0.8773 0.065 Uiso 1 1 calc GR . . . .
C11A C 0.95096(17) 0.10667(14) 0.94856(14) 0.0568(7) Uani 1 1 d . . . . .
H11A H 0.8871 0.1110 0.9246 0.085 Uiso 1 1 calc GR . . . .
H11B H 0.9737 0.1418 0.9876 0.085 Uiso 1 1 calc GR . . . .
H11C H 0.9660 0.0608 0.9711 0.085 Uiso 1 1 calc GR . . . .


_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
Cl2A Al1A 2.1386(6) . ?
Cl3 Al1 2.1291(6) . ?
Cl2 Al1 2.1377(6) . ?
Cl1 Al1 2.1170(6) . ?
Cl1A Al1A 2.1295(6) . ?
Cl3A Al1A 2.1231(6) . ?
Al1A C1A 2.0216(15) . ?
Al1 C1 2.0180(15) . ?
N2A C16A 1.4529(19) . ?
N2A C1A 1.3601(18) . ?
N2A C3A 1.3808(19) . ?
N2 C16 1.4543(19) . ?
N2 C1 1.3590(19) . ?
N2 C3 1.3789(19) . ?
N1A C1A 1.3546(19) . ?
N1A C4A 1.4522(18) . ?
N1A C2A 1.3843(19) . ?
N1 C4 1.4480(19) . ?
N1 C1 1.3538(19) . ?
N1 C2 1.3825(19) . ?
C16A C17A 1.404(2) . ?
C16A C21A 1.399(2) . ?
C17A C18A 1.395(2) . ?
C17A C22A 1.523(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.394(2) . ?
C6 C7 1.383(2) . ?
C5A C6A 1.390(2) . ?
C5A C4A 1.402(2) . ?
C5A C10A 1.522(2) . ?
C9A C4A 1.396(2) . ?
C9A C8A 1.396(2) . ?
C9A C13A 1.522(2) . ?
C5 C4 1.397(2) . ?
C5 C10 1.522(2) . ?
C17 C16 1.398(2) . ?
C17 C18 1.395(2) . ?
C17 C22 1.525(2) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.385(2) . ?
C4 C9 1.399(2) . ?
C21A C25A 1.519(2) . ?
C21A C20A 1.397(2) . ?
C16 C21 1.402(2) . ?
C21 C20 1.399(2) . ?
C21 C25 1.520(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.384(2) . ?
C9 C8 1.395(2) . ?
C9 C13 1.522(2) . ?
C20 H20 0.9500 . ?
C20 C19 1.381(2) . ?
C10A H10A 1.0000 . ?
C10A C12A 1.527(2) . ?
C10A C11A 1.524(3) . ?
C10 H10 1.0000 . ?
C10 C11 1.533(2) . ?
C10 C12 1.533(2) . ?
C25A H25A 1.0000 . ?
C25A C26A 1.537(2) . ?
C25A C27A 1.531(2) . ?
C25 H25 1.0000 . ?
C25 C27 1.537(2) . ?
C25 C26 1.534(2) . ?
C8A H8A 0.9500 . ?
C8A C7A 1.382(2) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.349(2) . ?
C3A H3A 0.9500 . ?
C13A H13A 1.0000 . ?
C13A C15A 1.535(2) . ?
C13A C14A 1.527(2) . ?
C20A H20A 0.9500 . ?
C20A C19A 1.381(2) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.382(2) . ?
C3 H3 0.9500 . ?
C3 C2 1.348(2) . ?
C8 H8 0.9500 . ?
C7A H7A 0.9500 . ?
C13 H13 1.0000 . ?
C13 C14 1.527(2) . ?
C13 C15 1.518(2) . ?
C2 H2 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.381(2) . ?
C18 H18 0.9500 . ?
C19A H19A 0.9500 . ?
C22 H22 1.0000 . ?
C22 C23 1.532(3) . ?
C22 C24 1.538(2) . ?
C22A H22A 1.0000 . ?
C22A C23A 1.538(2) . ?
C22A C24A 1.531(2) . ?
C11 H11D 0.9800 . ?
C11 H11E 0.9800 . ?
C11 H11F 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C27 H27D 0.9800 . ?
C27 H27E 0.9800 . ?
C27 H27F 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C26 H26D 0.9800 . ?
C26 H26E 0.9800 . ?
C26 H26F 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C23 H23D 0.9800 . ?
C23 H23E 0.9800 . ?
C23 H23F 0.9800 . ?
C24 H24D 0.9800 . ?
C24 H24E 0.9800 . ?
C24 H24F 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C14 H14D 0.9800 . ?
C14 H14E 0.9800 . ?
C14 H14F 0.9800 . ?
C12 H12D 0.9800 . ?
C12 H12E 0.9800 . ?
C12 H12F 0.9800 . ?
C15 H15D 0.9800 . ?
C15 H15E 0.9800 . ?
C15 H15F 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?

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
Cl1A Al1A Cl2A 108.03(2) . . ?
Cl3A Al1A Cl2A 112.50(2) . . ?
Cl3A Al1A Cl1A 109.36(2) . . ?
C1A Al1A Cl2A 107.33(5) . . ?
C1A Al1A Cl1A 112.15(5) . . ?
C1A Al1A Cl3A 107.51(5) . . ?
Cl3 Al1 Cl2 109.14(2) . . ?
Cl1 Al1 Cl3 107.73(2) . . ?
Cl1 Al1 Cl2 111.03(3) . . ?
C1 Al1 Cl3 113.38(5) . . ?
C1 Al1 Cl2 105.20(5) . . ?
C1 Al1 Cl1 110.39(5) . . ?
C1A N2A C16A 126.99(12) . . ?
C1A N2A C3A 110.89(13) . . ?
C3A N2A C16A 121.87(12) . . ?
C1 N2 C16 127.35(12) . . ?
C1 N2 C3 110.79(13) . . ?
C3 N2 C16 121.85(12) . . ?
C1A N1A C4A 127.26(12) . . ?
C1A N1A C2A 110.95(12) . . ?
C2A N1A C4A 121.75(12) . . ?
C1 N1 C4 126.53(12) . . ?
C1 N1 C2 110.95(13) . . ?
C2 N1 C4 122.23(13) . . ?
C17A C16A N2A 117.62(13) . . ?
C21A C16A N2A 118.68(13) . . ?
C21A C16A C17A 123.51(14) . . ?
C16A C17A C22A 122.41(14) . . ?
C18A C17A C16A 116.86(15) . . ?
C18A C17A C22A 120.65(15) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C7 C6 C5 121.34(14) . . ?
C6A C5A C4A 116.90(14) . . ?
C6A C5A C10A 120.13(14) . . ?
C4A C5A C10A 122.97(14) . . ?
C4A C9A C8A 117.02(14) . . ?
C4A C9A C13A 123.30(14) . . ?
C8A C9A C13A 119.63(14) . . ?
C6 C5 C4 116.84(14) . . ?
C6 C5 C10 119.86(14) . . ?
C4 C5 C10 123.30(14) . . ?
N2A C1A Al1A 127.22(11) . . ?
N1A C1A Al1A 128.18(11) . . ?
N1A C1A N2A 104.59(12) . . ?
C16 C17 C22 122.80(14) . . ?
C18 C17 C16 116.99(14) . . ?
C18 C17 C22 120.19(15) . . ?
C5A C6A H6A 119.3 . . ?
C7A C6A C5A 121.35(14) . . ?
C7A C6A H6A 119.3 . . ?
C5 C4 N1 119.14(14) . . ?
C5 C4 C9 123.53(14) . . ?
C9 C4 N1 117.29(13) . . ?
C16A C21A C25A 123.04(14) . . ?
C20A C21A C16A 116.73(15) . . ?
C20A C21A C25A 120.12(14) . . ?
C5A C4A N1A 118.52(13) . . ?
C9A C4A N1A 118.04(13) . . ?
C9A C4A C5A 123.39(14) . . ?
C17 C16 N2 118.10(13) . . ?
C17 C16 C21 123.87(14) . . ?
C21 C16 N2 117.86(14) . . ?
N2 C1 Al1 126.74(11) . . ?
N1 C1 Al1 128.42(11) . . ?
N1 C1 N2 104.63(12) . . ?
C16 C21 C25 122.63(14) . . ?
C20 C21 C16 116.30(15) . . ?
C20 C21 C25 121.01(14) . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.26(15) . . ?
C8 C7 H7 119.9 . . ?
C4 C9 C13 122.67(14) . . ?
C8 C9 C4 116.99(14) . . ?
C8 C9 C13 120.32(15) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 C21 121.20(15) . . ?
C19 C20 H20 119.4 . . ?
C5A C10A H10A 107.7 . . ?
C5A C10A C12A 111.62(14) . . ?
C5A C10A C11A 111.23(15) . . ?
C12A C10A H10A 107.7 . . ?
C11A C10A H10A 107.7 . . ?
C11A C10A C12A 110.79(17) . . ?
C5 C10 H10 108.2 . . ?
C5 C10 C11 111.28(13) . . ?
C5 C10 C12 110.60(14) . . ?
C11 C10 H10 108.2 . . ?
C12 C10 H10 108.2 . . ?
C12 C10 C11 110.18(14) . . ?
C21A C25A H25A 108.0 . . ?
C21A C25A C26A 109.60(13) . . ?
C21A C25A C27A 113.27(14) . . ?
C26A C25A H25A 108.0 . . ?
C27A C25A H25A 108.0 . . ?
C27A C25A C26A 109.74(14) . . ?
C21 C25 H25 107.7 . . ?
C21 C25 C27 113.49(15) . . ?
C21 C25 C26 110.40(14) . . ?
C27 C25 H25 107.7 . . ?
C26 C25 H25 107.7 . . ?
C26 C25 C27 109.72(14) . . ?
C9A C8A H8A 119.4 . . ?
C7A C8A C9A 121.18(15) . . ?
C7A C8A H8A 119.4 . . ?
N1A C2A H2A 126.6 . . ?
C3A C2A N1A 106.74(13) . . ?
C3A C2A H2A 126.6 . . ?
N2A C3A H3A 126.6 . . ?
C2A C3A N2A 106.83(13) . . ?
C2A C3A H3A 126.6 . . ?
C9A C13A H13A 108.1 . . ?
C9A C13A C15A 110.12(13) . . ?
C9A C13A C14A 111.23(13) . . ?
C15A C13A H13A 108.1 . . ?
C14A C13A H13A 108.1 . . ?
C14A C13A C15A 111.11(14) . . ?
C21A C20A H20A 119.4 . . ?
C19A C20A C21A 121.22(16) . . ?
C19A C20A H20A 119.4 . . ?
C17A C18A H18A 119.5 . . ?
C19A C18A C17A 121.07(15) . . ?
C19A C18A H18A 119.5 . . ?
N2 C3 H3 126.5 . . ?
C2 C3 N2 106.96(13) . . ?
C2 C3 H3 126.5 . . ?
C7 C8 C9 121.03(15) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C6A C7A H7A 119.9 . . ?
C8A C7A C6A 120.11(15) . . ?
C8A C7A H7A 119.9 . . ?
C9 C13 H13 107.8 . . ?
C9 C13 C14 110.80(14) . . ?
C14 C13 H13 107.8 . . ?
C15 C13 C9 111.42(14) . . ?
C15 C13 H13 107.8 . . ?
C15 C13 C14 111.12(16) . . ?
N1 C2 H2 126.7 . . ?
C3 C2 N1 106.67(14) . . ?
C3 C2 H2 126.7 . . ?
C20 C19 H19 119.6 . . ?
C18 C19 C20 120.84(15) . . ?
C18 C19 H19 119.6 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.78(16) . . ?
C19 C18 H18 119.6 . . ?
C20A C19A C18A 120.59(15) . . ?
C20A C19A H19A 119.7 . . ?
C18A C19A H19A 119.7 . . ?
C17 C22 H22 107.9 . . ?
C17 C22 C23 112.49(15) . . ?
C17 C22 C24 110.95(14) . . ?
C23 C22 H22 107.9 . . ?
C23 C22 C24 109.52(16) . . ?
C24 C22 H22 107.9 . . ?
C17A C22A H22A 108.0 . . ?
C17A C22A C23A 110.39(13) . . ?
C17A C22A C24A 113.13(15) . . ?
C23A C22A H22A 108.0 . . ?
C24A C22A H22A 108.0 . . ?
C24A C22A C23A 109.21(15) . . ?
C10 C11 H11D 109.5 . . ?
C10 C11 H11E 109.5 . . ?
C10 C11 H11F 109.5 . . ?
H11D C11 H11E 109.5 . . ?
H11D C11 H11F 109.5 . . ?
H11E C11 H11F 109.5 . . ?
C13A C15A H15A 109.5 . . ?
C13A C15A H15B 109.5 . . ?
C13A C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C25 C27 H27D 109.5 . . ?
C25 C27 H27E 109.5 . . ?
C25 C27 H27F 109.5 . . ?
H27D C27 H27E 109.5 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 109.5 . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25A C27A H27A 109.5 . . ?
C25A C27A H27B 109.5 . . ?
C25A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C25 C26 H26D 109.5 . . ?
C25 C26 H26E 109.5 . . ?
C25 C26 H26F 109.5 . . ?
H26D C26 H26E 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C22 C23 H23D 109.5 . . ?
C22 C23 H23E 109.5 . . ?
C22 C23 H23F 109.5 . . ?
H23D C23 H23E 109.5 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 109.5 . . ?
C22 C24 H24D 109.5 . . ?
C22 C24 H24E 109.5 . . ?
C22 C24 H24F 109.5 . . ?
H24D C24 H24E 109.5 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?
C10A C12A H12A 109.5 . . ?
C10A C12A H12B 109.5 . . ?
C10A C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C22A C24A H24A 109.5 . . ?
C22A C24A H24B 109.5 . . ?
C22A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C13 C14 H14D 109.5 . . ?
C13 C14 H14E 109.5 . . ?
C13 C14 H14F 109.5 . . ?
H14D C14 H14E 109.5 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
C10 C12 H12D 109.5 . . ?
C10 C12 H12E 109.5 . . ?
C10 C12 H12F 109.5 . . ?
H12D C12 H12E 109.5 . . ?
H12D C12 H12F 109.5 . . ?
H12E C12 H12F 109.5 . . ?
C13 C15 H15D 109.5 . . ?
C13 C15 H15E 109.5 . . ?
C13 C15 H15F 109.5 . . ?
H15D C15 H15E 109.5 . . ?
H15D C15 H15F 109.5 . . ?
H15E C15 H15F 109.5 . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_kaz_gacl4ipr2ag
_database_code_depnum_ccdc_archive 'CCDC 1997430'
loop_
_audit_author_name
_audit_author_address
'Olesya Khoroshilova'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2020-04-27 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;
_audit_creation_date             2020-04-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H72 Ag N4, Cl4 Ga'
_chemical_formula_sum            'C54 H72 Ag Cl4 Ga N4'
_chemical_formula_weight         1096.54
_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'
Ag Ag -0.8971 1.1015 '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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.0476(3)
_cell_length_b                   18.1781(3)
_cell_length_c                   18.1243(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.619(2)
_cell_angle_gamma                90
_cell_volume                     5520.40(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10239
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.0580
_cell_measurement_theta_min      2.9930
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.074
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28813
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.390
_diffrn_reflns_theta_min         2.998
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -55.00   29.00   1.0000   31.6300
omega____ theta____ kappa____ phi______ frames
    -      -25.4311   77.0000  120.0000 84

#__ type_ start__ end____ width___ exp.time_
  2 omega  -96.00   15.00   1.0000   31.6300
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -19.0000  -60.0000 111

#__ type_ start__ end____ width___ exp.time_
  3 omega    3.00   43.00   1.0000   31.6300
omega____ theta____ kappa____ phi______ frames
    -       26.3686  -57.0000  150.0000 40

#__ type_ start__ end____ width___ exp.time_
  4 omega  -92.00  -35.00   1.0000   31.6300
omega____ theta____ kappa____ phi______ frames
    -      -25.4311 -178.0000 -180.0000 57

#__ type_ start__ end____ width___ exp.time_
  5 omega  -63.00  -27.00   1.0000   31.6300
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -57.0000  150.0000 36

#__ type_ start__ end____ width___ exp.time_
  6 omega  -88.00  -14.00   1.0000   31.6300
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -57.0000   90.0000 74

#__ type_ start__ end____ width___ exp.time_
  7 omega  -90.00  -63.00   1.0000   31.6300
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -57.0000   60.0000 27
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8162
_reflns_number_total             8917
_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, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.674
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.239
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         8917
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.239
_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)+(0.0161P)²+30.0903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1078
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00C(H00C), C00I(H00I), C00J(H00J), C00K(H00K)
2.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C00A(H00A), C00E(H00E), C00F(H00F), C00G(H00G), C00N(H00N),
 C00R(H00S), C00S(H00T)
2.c Idealised Me refined as rotating group:
 C00L(H00B,H00D,H00H), C00P(H00L,H00M,H00O), C00Q(H00P,H00Q,H00R), C00T(H00U,
 H00V,H00W), C00U(H00X,H00Y,H), C00V(H00Z,HA,HB), C00W(H00,HC,HD), C00X(H0AA,HE,
 HF)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag01 Ag 0.5000 0.73493(2) 0.7500 0.01044(6) Uani 1 2 d S T P . .
Ga02 Ga 0.5000 0.75022(2) 0.2500 0.01817(9) Uani 1 2 d S T P . .
Cl03 Cl 0.43881(5) 0.82029(5) 0.31867(4) 0.03157(17) Uani 1 1 d . . . . .
Cl04 Cl 0.41200(5) 0.68180(5) 0.17897(5) 0.0358(2) Uani 1 1 d . . . . .
N005 N 0.52327(13) 0.67772(12) 0.59206(11) 0.0127(4) Uani 1 1 d . . . . .
N006 N 0.48733(13) 0.79070(12) 0.58444(12) 0.0139(4) Uani 1 1 d . . . . .
C007 C 0.50484(14) 0.73447(13) 0.63455(13) 0.0122(4) Uani 1 1 d . . . . .
C008 C 0.51797(16) 0.69799(15) 0.51735(14) 0.0170(5) Uani 1 1 d . . . . .
H008 H 0.5284 0.6677 0.4775 0.020 Uiso 1 1 calc R . . . .
C009 C 0.63936(15) 0.60305(14) 0.64214(14) 0.0150(4) Uani 1 1 d . . . . .
C00A C 0.49506(16) 0.76943(15) 0.51261(14) 0.0175(5) Uani 1 1 d . . . . .
H00A H 0.4861 0.7991 0.4687 0.021 Uiso 1 1 calc R . . . .
C00B C 0.46927(16) 0.86537(13) 0.60240(14) 0.0144(4) Uani 1 1 d . . . . .
C00C C 0.69356(16) 0.66930(15) 0.64258(16) 0.0193(5) Uani 1 1 d . . . . .
H00C H 0.6609 0.7096 0.6147 0.023 Uiso 1 1 calc R . . . .
C00D C 0.55608(15) 0.60769(13) 0.61979(13) 0.0132(4) Uani 1 1 d . . . . .
C00E C 0.67085(16) 0.53391(15) 0.66533(15) 0.0176(5) Uani 1 1 d . . . . .
H00E H 0.7269 0.5284 0.6808 0.021 Uiso 1 1 calc R . . . .
C00F C 0.53922(16) 0.47963(14) 0.64313(15) 0.0168(5) Uani 1 1 d . . . . .
H00F H 0.5062 0.4377 0.6443 0.020 Uiso 1 1 calc R . . . .
C00G C 0.62143(16) 0.47338(15) 0.66597(15) 0.0177(5) Uani 1 1 d . . . . .
H00G H 0.6440 0.4270 0.6822 0.021 Uiso 1 1 calc R . . . .
C00H C 0.50465(15) 0.54737(14) 0.61837(13) 0.0136(4) Uani 1 1 d . . . . .
C00I C 0.32231(17) 0.83807(16) 0.54922(17) 0.0222(5) Uani 1 1 d . . . . .
H00I H 0.3429 0.7864 0.5526 0.027 Uiso 1 1 calc R . . . .
C00J C 0.41492(15) 0.55421(14) 0.59439(14) 0.0152(4) Uani 1 1 d . . . . .
H00J H 0.4029 0.6020 0.5673 0.018 Uiso 1 1 calc R . . . .
C00K C 0.61923(17) 0.88707(16) 0.64313(16) 0.0218(5) Uani 1 1 d . . . . .
H00K H 0.6201 0.8327 0.6519 0.026 Uiso 1 1 calc R . . . .
C00L C 0.37933(17) 0.49188(16) 0.54197(16) 0.0216(5) Uani 1 1 d . . . . .
H00B H 0.4060 0.4901 0.4985 0.032 Uiso 1 1 calc GR . . . .
H00D H 0.3221 0.5006 0.5249 0.032 Uiso 1 1 calc GR . . . .
H00H H 0.3871 0.4449 0.5689 0.032 Uiso 1 1 calc GR . . . .
C00M C 0.38969(17) 0.88836(15) 0.58559(15) 0.0183(5) Uani 1 1 d . . . . .
C00N C 0.51396(19) 0.98474(16) 0.64612(18) 0.0244(6) Uani 1 1 d . . . . .
H00N H 0.5553 1.0177 0.6672 0.029 Uiso 1 1 calc R . . . .
C00O C 0.53265(17) 0.91218(15) 0.63165(15) 0.0188(5) Uani 1 1 d . . . . .
C00P C 0.2970(2) 0.85762(19) 0.46598(19) 0.0302(7) Uani 1 1 d . . . . .
H00L H 0.2821 0.9097 0.4612 0.045 Uiso 1 1 calc GR . . . .
H00M H 0.2512 0.8273 0.4437 0.045 Uiso 1 1 calc GR . . . .
H00O H 0.3415 0.8484 0.4399 0.045 Uiso 1 1 calc GR . . . .
C00Q C 0.7235(2) 0.6968(2) 0.7229(2) 0.0372(8) Uani 1 1 d . . . . .
H00P H 0.6778 0.7106 0.7457 0.056 Uiso 1 1 calc GR . . . .
H00Q H 0.7580 0.7397 0.7216 0.056 Uiso 1 1 calc GR . . . .
H00R H 0.7537 0.6576 0.7525 0.056 Uiso 1 1 calc GR . . . .
C00R C 0.4358(2) 1.00951(17) 0.63021(19) 0.0286(6) Uani 1 1 d . . . . .
H00S H 0.4241 1.0592 0.6404 0.034 Uiso 1 1 calc R . . . .
C00S C 0.37442(19) 0.96245(16) 0.59957(18) 0.0245(6) Uani 1 1 d . . . . .
H00T H 0.3213 0.9806 0.5879 0.029 Uiso 1 1 calc R . . . .
C00T C 0.2496(2) 0.84124(19) 0.5884(2) 0.0319(7) Uani 1 1 d . . . . .
H00U H 0.2659 0.8271 0.6412 0.048 Uiso 1 1 calc GR . . . .
H00V H 0.2085 0.8073 0.5636 0.048 Uiso 1 1 calc GR . . . .
H00W H 0.2282 0.8914 0.5855 0.048 Uiso 1 1 calc GR . . . .
C00U C 0.37696(18) 0.5555(2) 0.66429(17) 0.0301(7) Uani 1 1 d . . . . .
H00X H 0.3883 0.5091 0.6917 0.045 Uiso 1 1 calc GR . . . .
H00Y H 0.3191 0.5618 0.6494 0.045 Uiso 1 1 calc GR . . . .
H H 0.3991 0.5965 0.6967 0.045 Uiso 1 1 calc GR . . . .
C00V C 0.7626(3) 0.6542(2) 0.6021(3) 0.0512(12) Uani 1 1 d . . . . .
H00Z H 0.7974 0.6164 0.6294 0.077 Uiso 1 1 calc GR . . . .
HA H 0.7931 0.6995 0.5997 0.077 Uiso 1 1 calc GR . . . .
HB H 0.7416 0.6368 0.5511 0.077 Uiso 1 1 calc GR . . . .
C00W C 0.6718(3) 0.9227(3) 0.7105(3) 0.0566(13) Uani 1 1 d . . . . .
H00 H 0.6759 0.9756 0.7015 0.085 Uiso 1 1 calc GR . . . .
HC H 0.7252 0.9006 0.7181 0.085 Uiso 1 1 calc GR . . . .
HD H 0.6484 0.9148 0.7554 0.085 Uiso 1 1 calc GR . . . .
C00X C 0.6541(3) 0.9011(4) 0.5739(3) 0.0666(16) Uani 1 1 d . . . . .
H0AA H 0.6205 0.8778 0.5305 0.100 Uiso 1 1 calc GR . . . .
HE H 0.7080 0.8803 0.5808 0.100 Uiso 1 1 calc GR . . . .
HF H 0.6566 0.9542 0.5654 0.100 Uiso 1 1 calc GR . . . .


_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
Ag01 C007 2.109(2) 2_656 ?
Ag01 C007 2.109(2) . ?
Ga02 Cl03 2.1766(8) . ?
Ga02 Cl03 2.1766(8) 2_655 ?
Ga02 Cl04 2.1779(8) . ?
Ga02 Cl04 2.1779(8) 2_655 ?
N005 C007 1.358(3) . ?
N005 C008 1.390(3) . ?
N005 C00D 1.443(3) . ?
N006 C007 1.363(3) . ?
N006 C00A 1.387(3) . ?
N006 C00B 1.442(3) . ?
C008 C00A 1.354(4) . ?
C009 C00C 1.517(4) . ?
C009 C00D 1.405(3) . ?
C009 C00E 1.401(4) . ?
C00B C00M 1.398(4) . ?
C00B C00O 1.400(4) . ?
C00C C00Q 1.534(4) . ?
C00C C00V 1.522(4) . ?
C00D C00H 1.401(4) . ?
C00E C00G 1.387(4) . ?
C00F C00G 1.391(4) . ?
C00F C00H 1.403(3) . ?
C00H C00J 1.516(3) . ?
C00I C00M 1.520(4) . ?
C00I C00P 1.533(4) . ?
C00I C00T 1.539(4) . ?
C00J C00L 1.530(4) . ?
C00J C00U 1.525(4) . ?
C00K C00O 1.522(4) . ?
C00K C00W 1.521(5) . ?
C00K C00X 1.506(5) . ?
C00M C00S 1.404(4) . ?
C00N C00O 1.393(4) . ?
C00N C00R 1.386(4) . ?
C00R C00S 1.386(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C007 Ag01 C007 179.55(13) 2_656 . ?
Cl03 Ga02 Cl03 108.37(5) 2_655 . ?
Cl03 Ga02 Cl04 108.77(3) 2_655 2_655 ?
Cl03 Ga02 Cl04 110.28(4) . 2_655 ?
Cl03 Ga02 Cl04 110.28(4) 2_655 . ?
Cl03 Ga02 Cl04 108.77(3) . . ?
Cl04 Ga02 Cl04 110.34(5) 2_655 . ?
C007 N005 C008 111.7(2) . . ?
C007 N005 C00D 126.0(2) . . ?
C008 N005 C00D 121.6(2) . . ?
C007 N006 C00A 111.7(2) . . ?
C007 N006 C00B 125.8(2) . . ?
C00A N006 C00B 122.4(2) . . ?
N005 C007 Ag01 128.37(17) . . ?
N005 C007 N006 103.7(2) . . ?
N006 C007 Ag01 127.89(17) . . ?
C00A C008 N005 106.4(2) . . ?
C00D C009 C00C 122.4(2) . . ?
C00E C009 C00C 120.8(2) . . ?
C00E C009 C00D 116.8(2) . . ?
C008 C00A N006 106.5(2) . . ?
C00M C00B N006 118.1(2) . . ?
C00M C00B C00O 123.4(2) . . ?
C00O C00B N006 118.4(2) . . ?
C009 C00C C00Q 111.1(2) . . ?
C009 C00C C00V 112.2(2) . . ?
C00V C00C C00Q 111.4(3) . . ?
C009 C00D N005 117.4(2) . . ?
C00H C00D N005 118.9(2) . . ?
C00H C00D C009 123.6(2) . . ?
C00G C00E C009 121.0(2) . . ?
C00G C00F C00H 120.5(2) . . ?
C00E C00G C00F 120.9(2) . . ?
C00D C00H C00F 117.2(2) . . ?
C00D C00H C00J 122.4(2) . . ?
C00F C00H C00J 120.4(2) . . ?
C00M C00I C00P 109.9(3) . . ?
C00M C00I C00T 112.7(2) . . ?
C00P C00I C00T 110.0(3) . . ?
C00H C00J C00L 112.4(2) . . ?
C00H C00J C00U 108.9(2) . . ?
C00U C00J C00L 110.3(2) . . ?
C00W C00K C00O 113.3(3) . . ?
C00X C00K C00O 110.9(3) . . ?
C00X C00K C00W 109.4(4) . . ?
C00B C00M C00I 122.7(2) . . ?
C00B C00M C00S 116.9(3) . . ?
C00S C00M C00I 120.3(3) . . ?
C00R C00N C00O 120.9(3) . . ?
C00B C00O C00K 122.0(2) . . ?
C00N C00O C00B 117.3(3) . . ?
C00N C00O C00K 120.5(3) . . ?
C00S C00R C00N 120.6(3) . . ?
C00R C00S C00M 120.9(3) . . ?

_olex2_date_sample_data_collection 2019-07-02
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ipralcl3
_database_code_depnum_ccdc_archive 'CCDC 1997428'
loop_
_audit_author_name
_audit_author_address
'Olesya Khoroshilova'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2020-04-16 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;
_audit_creation_date             2019-05-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H72 Ag N4, Al Cl4'
_chemical_formula_sum            'C54 H72 Ag Al Cl4 N4'
_chemical_formula_weight         1053.80
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C27 H36 N2 Al Cl3 Ag'
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'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 '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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.0566(2)
_cell_length_b                   18.1442(2)
_cell_length_c                   18.0974(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.5080(10)
_cell_angle_gamma                90
_cell_volume                     5506.83(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10357
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.0540
_cell_measurement_theta_min      2.4890
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.155
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2208
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21028
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.565
_diffrn_reflns_theta_min         3.589
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -91.00 -51.00   0.50    0.20    --  -38.82 -36.00 -67.00   80
  2  ω    -27.00  23.00   0.50    0.20    --  -38.82  36.00  89.00  100
  3  ω     63.00  88.00   0.50    0.20    --   38.82  36.00  89.00   50
  4  ω     30.00  57.00   0.50    0.20    --   38.82  36.00  89.00   54
  5  ω     88.00 133.00   0.50    0.61    --  100.00  36.00  89.00   90
  6  ω     34.00 113.00   0.50    0.61    --  100.00 -36.00 -67.00  158
  7  ω    -45.00 -20.00   0.50    0.20    --  -38.82 -21.00-150.00   50
  8  ω    -77.00 -16.00   0.50    0.20    --  -38.82 -65.00 -30.00  122
  9  ω    -96.00 -11.00   0.50    0.20    --  -38.82 138.00  90.00  170
 10  ω   -110.00 -68.00   0.50    0.20    --  -38.82 -21.00-150.00   84
 11  ω     22.00  57.00   0.50    0.20    --   38.82  43.00 -90.00   70
 12  ω     -7.00  51.00   0.50    0.20    --   38.82 -32.00-180.00  116
 13  ω    -27.00   7.00   0.50    0.20    --   38.82 -32.00 120.00   68
 14  ω     16.00  51.00   0.50    0.20    --   38.82 -36.00 -67.00   70
 15  ω     72.00  99.00   0.50    0.20    --   38.82  43.00 -90.00   54
 16  ω     13.00  85.00   0.50    0.20    --   38.82-138.00  60.00  144
 17  ω     17.00  44.00   0.50    0.20    --   38.82 -32.00 120.00   54
 18  ω    113.00 154.00   0.50    0.61    --  100.00  61.00   0.00   82
 19  ω     88.00 114.00   0.50    0.61    --  100.00  22.00   0.00   52
 20  ω     46.00  81.00   0.50    0.61    --  100.00-111.00-150.00   70
 21  ω     26.00 108.00   0.50    0.61    --  100.00 -93.00-150.00  164
 22  ω     36.00  69.00   0.50    0.61    --  100.00-111.00 -60.00   66
 23  ω     93.00 119.00   0.50    0.61    --  100.00 -53.00   0.00   52
 24  ω     26.00  57.00   0.50    0.61    --  100.00 -93.00 -60.00   62
 25  ω    113.00 152.00   0.50    0.61    --  100.00  61.00  90.00   78
 26  ω     89.00 143.00   0.50    0.61    --  100.00  45.00 120.00  108
 27  ω     79.00 104.00   0.50    0.61    --  100.00  61.00  90.00   50
 28  ω     32.00  90.00   0.50    0.61    --  100.00 -30.00 150.00  116
 29  ω     45.00  78.00   0.50    0.61    --  100.00 -53.00   0.00   66
 30  ω     74.00 100.00   0.50    0.61    --  100.00-111.00 -60.00   52
 31  ω     36.00 120.00   0.50    0.61    --  100.00 -69.00-150.00  168
 32  ω     55.00  80.00   0.50    0.61    --  100.00 -69.00 -30.00   50
 33  ω     92.00 122.00   0.50    0.61    --  100.00 -69.00 -30.00   60
 34  ω     92.00 118.00   0.50    0.61    --  100.00  30.00 -90.00   52
 35  ω     97.00 122.00   0.50    0.61    --  100.00 -61.00-150.00   50
 36  ω    120.00 156.00   0.50    0.61    --  100.00  53.00 -30.00   72
 37  ω     54.00  80.00   0.50    0.61    --  100.00 -61.00-150.00   52
 38  ω     80.00 105.00   0.50    0.61    --  100.00  53.00 -30.00   50
 39  ω    120.00 157.00   0.50    0.61    --  100.00  22.00   0.00   74
 40  ω     60.00  86.00   0.50    0.61    --  100.00 -53.00 150.00   52
 41  ω     71.00 102.00   0.50    0.61    --  100.00 -93.00 -60.00   62
 42  ω     86.00 111.00   0.50    0.61    --  100.00 -61.00 120.00   50
 43  ω    -89.00 -64.00   0.50    0.20    --  -38.82 -36.00 -67.00   50
 44  ω    -79.00 -33.00   0.50    0.20    --  -38.82 -43.00 120.00   92
 45  ω    -64.00 -38.00   0.50    0.20    --  -38.82  77.00 120.00   52
 46  ω     -9.00  17.00   0.50    0.20    --  -38.82  77.00 120.00   52
 47  ω     72.00  98.00   0.50    0.20    --   38.82  77.00-180.00   52
 48  ω     12.00  49.00   0.50    0.20    --   38.82  77.00-180.00   74
 49  ω     73.00 101.00   0.50    0.20    --   38.82  43.00-180.00   56
 50  ω     24.00  49.00   0.50    0.20    --   38.82  43.00-120.00   50
 51  ω     27.00  52.00   0.50    0.20    --   38.82  65.00-150.00   50
 52  ω     14.00  40.00   0.50    0.20    --   38.82  77.00-120.00   52
 53  ω     73.00  99.00   0.50    0.20    --   38.82  43.00-120.00   52
 54  ω     17.00  42.00   0.50    0.20    --   38.82  65.00-120.00   50
 55  ω     16.00  49.00   0.50    0.20    --   38.82 -32.00  30.00   66
 56  ω     26.00  58.00   0.50    0.20    --   38.82  43.00-180.00   64
 57  ω     48.00  74.00   0.50    0.20    --   38.82  77.00-120.00   52
 58  ω    115.00 152.00   0.50    0.61    --  100.00  77.00 120.00   74
 59  ω     73.00  98.00   0.50    0.61    --  100.00  77.00 120.00   50
 60  ω    117.00 143.00   0.50    0.61    --  100.00  61.00-120.00   52
 61  ω     73.00  99.00   0.50    0.61    --  100.00  77.00-120.00   52
 62  ω     74.00 156.00   0.50    0.61    --  100.00  77.00 150.00  164
 63  ω     78.00 104.00   0.50    0.61    --  100.00  61.00-120.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0722020000
_diffrn_orient_matrix_UB_12      0.0383685000
_diffrn_orient_matrix_UB_13      0.0235366000
_diffrn_orient_matrix_UB_21      -0.0394404000
_diffrn_orient_matrix_UB_22      0.0079417000
_diffrn_orient_matrix_UB_23      -0.0832599000
_diffrn_orient_matrix_UB_31      -0.0409300000
_diffrn_orient_matrix_UB_32      -0.0752903000
_diffrn_orient_matrix_UB_33      0.0032404000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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                5081
_reflns_number_total             5235
_reflns_odcompleteness_completeness 95.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     72.42
_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 1.171.40.50a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.50a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.50a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0322
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0345P)²+12.1210P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0807
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C31(H31), C28(H28), C22(H22), C25(H25)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C12(H12), C8(H8), C9(H9), C7(H7), C20(H20), C19(H19), C18(H18)
2.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C24(H24A,H24B,H24C), C23(H23A,H23B,H23C), C32(H32A,H32B,
 H32C), C30(H30A,H30B,H30C), C29(H29A,H29B,H29C), C27(H27A,H27B,H27C), C26(H26A,
 H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.5000 0.73570(2) 0.7500 0.01677(7) Uani 1 2 d S T P . .
Cl2 Cl 0.41405(4) 0.68265(4) 0.17993(4) 0.04437(18) Uani 1 1 d . . . . .
Cl3 Cl 0.43983(4) 0.81859(4) 0.31750(3) 0.03988(16) Uani 1 1 d . . . . .
Al4 Al 0.5000 0.74980(5) 0.2500 0.0259(2) Uani 1 2 d S T P . .
N14 N 0.52328(11) 0.67845(9) 0.59181(10) 0.0181(4) Uani 1 1 d . . . . .
N11 N 0.48772(11) 0.79135(10) 0.58452(10) 0.0191(4) Uani 1 1 d . . . . .
C15 C 0.50496(13) 0.73522(11) 0.63444(12) 0.0182(4) Uani 1 1 d . . . . .
C5 C 0.55616(13) 0.60823(12) 0.61949(12) 0.0195(4) Uani 1 1 d . . . . .
C13 C 0.51744(14) 0.69871(13) 0.51714(12) 0.0236(5) Uani 1 1 d . . . . .
H13 H 0.5271 0.6689 0.4779 0.028 Uiso 1 1 calc R . . . .
C12 C 0.49516(14) 0.76982(13) 0.51253(12) 0.0236(5) Uani 1 1 d . . . . .
H12 H 0.4864 0.7989 0.4695 0.028 Uiso 1 1 calc R . . . .
C6 C 0.63904(13) 0.60367(12) 0.64202(12) 0.0216(4) Uani 1 1 d . . . . .
C8 C 0.62153(14) 0.47399(13) 0.66578(13) 0.0253(5) Uani 1 1 d . . . . .
H8 H 0.6436 0.4285 0.6816 0.030 Uiso 1 1 calc R . . . .
C9 C 0.53973(14) 0.48055(12) 0.64319(13) 0.0241(5) Uani 1 1 d . . . . .
H9 H 0.5074 0.4394 0.6446 0.029 Uiso 1 1 calc R . . . .
C31 C 0.41536(13) 0.55470(12) 0.59440(12) 0.0222(4) Uani 1 1 d . . . . .
H31 H 0.4038 0.6013 0.5672 0.027 Uiso 1 1 calc R . . . .
C7 C 0.67064(14) 0.53464(13) 0.66503(12) 0.0241(5) Uani 1 1 d . . . . .
H7 H 0.7255 0.5293 0.6801 0.029 Uiso 1 1 calc R . . . .
C28 C 0.69334(14) 0.67018(13) 0.64219(13) 0.0260(5) Uani 1 1 d . . . . .
H28 H 0.6608 0.7100 0.6159 0.031 Uiso 1 1 calc R . . . .
C16 C 0.46912(14) 0.86628(12) 0.60246(12) 0.0216(4) Uani 1 1 d . . . . .
C10 C 0.50504(13) 0.54786(12) 0.61840(12) 0.0208(4) Uani 1 1 d . . . . .
C17 C 0.38943(14) 0.88903(12) 0.58541(13) 0.0252(5) Uani 1 1 d . . . . .
C21 C 0.53250(14) 0.91326(13) 0.63159(12) 0.0250(5) Uani 1 1 d . . . . .
C20 C 0.51316(16) 0.98576(13) 0.64580(14) 0.0312(5) Uani 1 1 d . . . . .
H20 H 0.5534 1.0182 0.6664 0.037 Uiso 1 1 calc R . . . .
C22 C 0.32239(15) 0.83846(13) 0.54921(14) 0.0299(5) Uani 1 1 d . . . . .
H22 H 0.3428 0.7878 0.5526 0.036 Uiso 1 1 calc R . . . .
C33 C 0.37982(14) 0.49208(13) 0.54284(14) 0.0277(5) Uani 1 1 d . . . . .
H33A H 0.4058 0.4899 0.5001 0.042 Uiso 1 1 calc GR . . . .
H33B H 0.3238 0.5006 0.5263 0.042 Uiso 1 1 calc GR . . . .
H33C H 0.3875 0.4463 0.5697 0.042 Uiso 1 1 calc GR . . . .
C19 C 0.43518(17) 1.01040(13) 0.62981(15) 0.0345(6) Uani 1 1 d . . . . .
H19 H 0.4237 1.0592 0.6394 0.041 Uiso 1 1 calc R . . . .
C25 C 0.61908(15) 0.88827(13) 0.64348(14) 0.0288(5) Uani 1 1 d . . . . .
H25 H 0.6199 0.8350 0.6523 0.035 Uiso 1 1 calc R . . . .
C18 C 0.37419(16) 0.96302(13) 0.59958(14) 0.0318(5) Uani 1 1 d . . . . .
H18 H 0.3222 0.9806 0.5885 0.038 Uiso 1 1 calc R . . . .
C24 C 0.25050(17) 0.84139(16) 0.58875(18) 0.0408(6) Uani 1 1 d . . . . .
H24A H 0.2666 0.8269 0.6403 0.061 Uiso 1 1 calc GR . . . .
H24B H 0.2099 0.8084 0.5642 0.061 Uiso 1 1 calc GR . . . .
H24C H 0.2298 0.8907 0.5866 0.061 Uiso 1 1 calc GR . . . .
C23 C 0.29723(17) 0.85788(16) 0.46573(15) 0.0382(6) Uani 1 1 d . . . . .
H23A H 0.2797 0.9082 0.4610 0.057 Uiso 1 1 calc GR . . . .
H23B H 0.2544 0.8261 0.4433 0.057 Uiso 1 1 calc GR . . . .
H23C H 0.3418 0.8514 0.4407 0.057 Uiso 1 1 calc GR . . . .
C32 C 0.37694(15) 0.55700(18) 0.66431(14) 0.0377(6) Uani 1 1 d . . . . .
H32A H 0.3874 0.5116 0.6915 0.056 Uiso 1 1 calc GR . . . .
H32B H 0.3204 0.5636 0.6495 0.056 Uiso 1 1 calc GR . . . .
H32C H 0.3989 0.5973 0.6958 0.056 Uiso 1 1 calc GR . . . .
C30 C 0.72426(19) 0.69682(18) 0.72220(17) 0.0473(7) Uani 1 1 d . . . . .
H30A H 0.6800 0.7068 0.7467 0.071 Uiso 1 1 calc GR . . . .
H30B H 0.7549 0.7410 0.7207 0.071 Uiso 1 1 calc GR . . . .
H30C H 0.7574 0.6594 0.7495 0.071 Uiso 1 1 calc GR . . . .
C29 C 0.7606(2) 0.65590(18) 0.5995(2) 0.0601(10) Uani 1 1 d . . . . .
H29A H 0.7955 0.6188 0.6252 0.090 Uiso 1 1 calc GR . . . .
H29B H 0.7900 0.7006 0.5967 0.090 Uiso 1 1 calc GR . . . .
H29C H 0.7388 0.6392 0.5497 0.090 Uiso 1 1 calc GR . . . .
C27 C 0.6706(2) 0.9239(3) 0.7108(2) 0.0691(11) Uani 1 1 d . . . . .
H27A H 0.6754 0.9757 0.7016 0.104 Uiso 1 1 calc GR . . . .
H27B H 0.7225 0.9017 0.7193 0.104 Uiso 1 1 calc GR . . . .
H27C H 0.6466 0.9170 0.7543 0.104 Uiso 1 1 calc GR . . . .
C26 C 0.6542(2) 0.9020(3) 0.5742(2) 0.0774(13) Uani 1 1 d . . . . .
H26A H 0.6210 0.8795 0.5316 0.116 Uiso 1 1 calc GR . . . .
H26B H 0.7067 0.8812 0.5809 0.116 Uiso 1 1 calc GR . . . .
H26C H 0.6572 0.9541 0.5659 0.116 Uiso 1 1 calc GR . . . .


_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
Ag1 C15 2.108(2) . ?
Ag1 C15 2.108(2) 2_656 ?
Cl2 Al4 2.1362(8) . ?
Cl3 Al4 2.1356(9) . ?
Al4 Cl2 2.1363(8) 2_655 ?
Al4 Cl3 2.1356(9) 2_655 ?
N14 C15 1.357(3) . ?
N14 C5 1.444(3) . ?
N14 C13 1.387(3) . ?
N11 C15 1.357(3) . ?
N11 C12 1.388(3) . ?
N11 C16 1.446(3) . ?
C5 C6 1.400(3) . ?
C5 C10 1.398(3) . ?
C13 H13 0.9300 . ?
C13 C12 1.343(3) . ?
C12 H12 0.9300 . ?
C6 C7 1.397(3) . ?
C6 C28 1.521(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.386(3) . ?
C8 C7 1.385(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.395(3) . ?
C31 H31 0.9800 . ?
C31 C10 1.517(3) . ?
C31 C33 1.524(3) . ?
C31 C32 1.528(3) . ?
C7 H7 0.9300 . ?
C28 H28 0.9800 . ?
C28 C30 1.526(4) . ?
C28 C29 1.517(4) . ?
C16 C17 1.400(3) . ?
C16 C21 1.402(3) . ?
C17 C22 1.518(3) . ?
C17 C18 1.400(3) . ?
C21 C20 1.392(3) . ?
C21 C25 1.522(3) . ?
C20 H20 0.9300 . ?
C20 C19 1.383(4) . ?
C22 H22 0.9800 . ?
C22 C24 1.529(4) . ?
C22 C23 1.534(4) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C19 H19 0.9300 . ?
C19 C18 1.383(4) . ?
C25 H25 0.9800 . ?
C25 C27 1.511(4) . ?
C25 C26 1.506(4) . ?
C18 H18 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

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
C15 Ag1 C15 179.53(11) . 2_656 ?
Cl2 Al4 Cl2 110.45(6) . 2_655 ?
Cl3 Al4 Cl2 108.88(3) . . ?
Cl3 Al4 Cl2 108.88(3) 2_655 2_655 ?
Cl3 Al4 Cl2 110.07(3) . 2_655 ?
Cl3 Al4 Cl2 110.07(3) 2_655 . ?
Cl3 Al4 Cl3 108.46(6) 2_655 . ?
C15 N14 C5 125.98(17) . . ?
C15 N14 C13 111.70(18) . . ?
C13 N14 C5 121.75(17) . . ?
C15 N11 C12 111.58(18) . . ?
C15 N11 C16 125.84(17) . . ?
C12 N11 C16 122.44(18) . . ?
N14 C15 Ag1 128.46(15) . . ?
N14 C15 N11 103.62(18) . . ?
N11 C15 Ag1 127.88(15) . . ?
C6 C5 N14 117.43(19) . . ?
C10 C5 N14 118.98(19) . . ?
C10 C5 C6 123.5(2) . . ?
N14 C13 H13 126.7 . . ?
C12 C13 N14 106.53(19) . . ?
C12 C13 H13 126.7 . . ?
N11 C12 H12 126.7 . . ?
C13 C12 N11 106.57(19) . . ?
C13 C12 H12 126.7 . . ?
C5 C6 C28 122.4(2) . . ?
C7 C6 C5 117.0(2) . . ?
C7 C6 C28 120.6(2) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.5(2) . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.0(2) . . ?
C10 C9 H9 119.5 . . ?
C10 C31 H31 108.3 . . ?
C10 C31 C33 112.46(18) . . ?
C10 C31 C32 109.12(18) . . ?
C33 C31 H31 108.3 . . ?
C33 C31 C32 110.2(2) . . ?
C32 C31 H31 108.3 . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.0(2) . . ?
C8 C7 H7 119.5 . . ?
C6 C28 H28 107.1 . . ?
C6 C28 C30 111.0(2) . . ?
C30 C28 H28 107.1 . . ?
C29 C28 C6 112.3(2) . . ?
C29 C28 H28 107.1 . . ?
C29 C28 C30 112.0(3) . . ?
C17 C16 N11 118.1(2) . . ?
C17 C16 C21 123.7(2) . . ?
C21 C16 N11 118.0(2) . . ?
C5 C10 C31 122.25(19) . . ?
C9 C10 C5 117.0(2) . . ?
C9 C10 C31 120.7(2) . . ?
C16 C17 C22 122.8(2) . . ?
C16 C17 C18 116.6(2) . . ?
C18 C17 C22 120.5(2) . . ?
C16 C21 C25 122.3(2) . . ?
C20 C21 C16 116.9(2) . . ?
C20 C21 C25 120.8(2) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 C21 121.2(2) . . ?
C19 C20 H20 119.4 . . ?
C17 C22 H22 108.0 . . ?
C17 C22 C24 112.5(2) . . ?
C17 C22 C23 109.8(2) . . ?
C24 C22 H22 108.0 . . ?
C24 C22 C23 110.4(2) . . ?
C23 C22 H22 108.0 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C20 C19 H19 119.8 . . ?
C20 C19 C18 120.5(2) . . ?
C18 C19 H19 119.8 . . ?
C21 C25 H25 107.6 . . ?
C27 C25 C21 113.1(2) . . ?
C27 C25 H25 107.6 . . ?
C26 C25 C21 110.9(2) . . ?
C26 C25 H25 107.6 . . ?
C26 C25 C27 109.8(3) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.1(2) . . ?
C19 C18 H18 119.4 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

_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 1.527
_oxdiff_exptl_absorpt_empirical_full_min 0.795
####################################################################### 
# 
# 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_iprincl3
_database_code_depnum_ccdc_archive 'CCDC 1997429'
loop_
_audit_author_name
_audit_author_address
'Olesya Khoroshilova'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2020-04-16 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;
_audit_creation_date             2019-05-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H72 Ag N4, Cl4 In'
_chemical_formula_sum            'C54 H72 Ag Cl4 In N4'
_chemical_formula_weight         1141.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C27 H36 N2 In Cl3'
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'
Ag Ag 0.1306 4.2820 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.9667(2)
_cell_length_b                   18.3327(2)
_cell_length_c                   18.2364(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.5030(10)
_cell_angle_gamma                90
_cell_volume                     5577.31(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20487
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.2560
_cell_measurement_theta_min      3.5460
_shelx_estimated_absorpt_T_max   0.441
_shelx_estimated_absorpt_T_min   0.174
_exptl_absorpt_coefficient_mu    8.158
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2352
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30987
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.344
_diffrn_reflns_theta_min         3.582
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00 -26.00   0.50    0.51    --  -38.95 117.00 154.00  116
  2  ω   -101.00 -54.00   0.50    0.51    --  -38.95-162.00 -83.00   94
  3  ω    -92.00 -67.00   0.50    0.51    --  -38.95 162.00 -55.00   50
  4  ω     53.00  78.00   0.50    0.51    --   38.95 162.00 -55.00   50
  5  ω     44.00  69.00   0.50    0.51    --   38.95-162.00 -83.00   50
  6  ω     41.00  67.00   0.50    0.51    --   38.95-117.00  66.00   52
  7  ω     72.00 110.00   0.50    2.04    --  100.00-117.00  66.00   76
  8  ω    115.00 157.00   0.50    2.04    --  100.00 117.00 154.00   84
  9  ω     66.00  96.00   0.50    2.04    --  100.00 162.00 -55.00   60
 10  ω     87.00 112.00   0.50    2.04    --  100.00-162.00 -83.00   50
 11  ω    -18.00  30.00   0.50    0.51    --  -38.95  32.00 -60.00   96
 12  ω     -2.00  25.00   0.50    0.51    --  -38.95  32.00 150.00   54
 13  ω    -52.00  -8.00   0.50    0.51    --  -38.95  32.00 150.00   88
 14  ω    -52.00 -26.00   0.50    0.51    --  -38.95  32.00 -60.00   52
 15  ω    -55.00  24.00   0.50    0.51    --  -38.95  65.00-180.00  158
 16  ω   -104.00 -27.00   0.50    0.51    --  -38.95 -43.00  30.00  154
 17  ω     34.00  85.00   0.50    0.51    --   38.95  32.00 -90.00  102
 18  ω     36.00  62.00   0.50    0.51    --   38.95  43.00 150.00   52
 19  ω     27.00 108.00   0.50    0.51    --   38.95  32.00   0.00  162
 20  ω     22.00  94.00   0.50    0.51    --   38.95-138.00  60.00  144
 21  ω    112.00 152.00   0.50    2.04    --  100.00 111.00   0.00   80
 22  ω     68.00  96.00   0.50    2.04    --  100.00 -86.00   0.00   56
 23  ω     86.00 136.00   0.50    2.04    --  100.00  30.00   0.00  100
 24  ω     66.00 109.00   0.50    2.04    --  100.00-111.00  90.00   86
 25  ω     86.00 155.00   0.50    2.04    --  100.00  15.00-150.00  138
 26  ω     33.00  80.00   0.50    2.04    --  100.00 -93.00-180.00   94
 27  ω     26.00 108.00   0.50    2.04    --  100.00 -93.00-120.00  164
 28  ω     87.00 157.00   0.50    2.04    --  100.00  45.00 -60.00  140
 29  ω     80.00 130.00   0.50    2.04    --  100.00 -86.00  60.00  100
 30  ω     37.00 124.00   0.50    2.04    --  100.00 -69.00-120.00  174
 31  ω     35.00  74.00   0.50    2.04    --  100.00 -30.00   0.00   78
 32  ω     79.00 113.00   0.50    2.04    --  100.00 -30.00   0.00   68
 33  ω     37.00  82.00   0.50    2.04    --  100.00-133.00 150.00   90
 34  ω     35.00  77.00   0.50    2.04    --  100.00 -86.00  60.00   84
 35  ω     73.00 154.00   0.50    2.04    --  100.00  77.00-180.00  162
 36  ω     98.00 144.00   0.50    2.04    --  100.00  30.00 -30.00   92
 37  ω     76.00 117.00   0.50    2.04    --  100.00-133.00-120.00   82
 38  ω     27.00  68.00   0.50    2.04    --  100.00 -15.00-150.00   82
 39  ω     91.00 116.00   0.50    2.04    --  100.00 -22.00   0.00   50
 40  ω     44.00  83.00   0.50    2.04    --  100.00 -22.00   0.00   78
 41  ω     74.00 100.00   0.50    2.04    --  100.00-162.00 -83.00   52
 42  ω    -42.00 -16.00   0.50    0.51    --  -38.95  54.00 150.00   52
 43  ω    -59.00 -31.00   0.50    0.51    --  -38.95  21.00 -60.00   56
 44  ω      8.00  33.00   0.50    0.51    --  -38.95  21.00 -60.00   50
 45  ω     -9.00  49.00   0.50    0.51    --   38.95 -43.00-150.00  116
 46  ω     19.00  48.00   0.50    0.51    --   38.95-104.00 -60.00   58
 47  ω     80.00 105.00   0.50    0.51    --   38.95  32.00 120.00   50
 48  ω     47.00  73.00   0.50    0.51    --   38.95-138.00-180.00   52
 49  ω    -13.00  13.00   0.50    0.51    --   38.95-104.00 -60.00   52
 50  ω     35.00  61.00   0.50    2.04    --  100.00 -77.00 -60.00   52
 51  ω     36.00  69.00   0.50    2.04    --  100.00 -45.00 -30.00   66
 52  ω     77.00 124.00   0.50    2.04    --  100.00 -69.00  30.00   94
 53  ω     93.00 118.00   0.50    2.04    --  100.00 -45.00 -30.00   50
 54  ω    102.00 127.00   0.50    2.04    --  100.00 -77.00 -60.00   50
 55  ω    113.00 151.00   0.50    2.04    --  100.00  30.00  30.00   76
 56  ω     28.00  71.00   0.50    2.04    --  100.00 -22.00  90.00   86
 57  ω     84.00 120.00   0.50    2.04    --  100.00-133.00  30.00   72
 58  ω     84.00 137.00   0.50    2.04    --  100.00  45.00-120.00  106
 59  ω     85.00 132.00   0.50    2.04    --  100.00  53.00 120.00   94
 60  ω     72.00 117.00   0.50    2.04    --  100.00 -53.00  90.00   90
 61  ω     80.00 157.00   0.50    2.04    --  100.00  53.00  90.00  154
 62  ω    111.00 137.00   0.50    2.04    --  100.00  45.00  30.00   52
 63  ω     98.00 123.00   0.50    2.04    --  100.00-133.00-150.00   50
 64  ω     91.00 138.00   0.50    2.04    --  100.00 111.00  30.00   94
 65  ω     91.00 132.00   0.50    2.04    --  100.00 111.00 120.00   82
 66  ω     70.00  96.00   0.50    2.04    --  100.00  15.00 -60.00   52
 67  ω    119.00 145.00   0.50    2.04    --  100.00  15.00 -60.00   52
 68  ω     48.00  73.00   0.50    2.04    --  100.00 -22.00-120.00   50
 69  ω     99.00 125.00   0.50    2.04    --  100.00  22.00-120.00   52
 70  ω     59.00  85.00   0.50    2.04    --  100.00-111.00  60.00   52
 71  ω     84.00 110.00   0.50    2.04    --  100.00-111.00-180.00   52
 72  ω     67.00 109.00   0.50    2.04    --  100.00-111.00-120.00   84
 73  ω     67.00 110.00   0.50    2.04    --  100.00-133.00  60.00   86
 74  ω     41.00 116.00   0.50    2.04    --  100.00 -45.00  60.00  150
 75  ω     98.00 123.00   0.50    2.04    --  100.00-133.00  90.00   50
 76  ω    104.00 130.00   0.50    2.04    --  100.00 -86.00  90.00   52
 77  ω     85.00 115.00   0.50    2.04    --  100.00 -37.00-120.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0520422000
_diffrn_orient_matrix_UB_12      -0.0288620000
_diffrn_orient_matrix_UB_13      -0.0723051000
_diffrn_orient_matrix_UB_21      -0.0069906000
_diffrn_orient_matrix_UB_22      0.0779140000
_diffrn_orient_matrix_UB_23      -0.0322194000
_diffrn_orient_matrix_UB_31      0.0759246000
_diffrn_orient_matrix_UB_32      -0.0126250000
_diffrn_orient_matrix_UB_33      -0.0334645000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5110
_reflns_number_total             5329
_reflns_odcompleteness_completeness 96.23
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     72.42
_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 1.171.40.50a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.50a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.50a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0285
_refine_ls_restrained_S_all      1.029
_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)+(0.0371P)²+10.9757P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0730
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C22(H22), C25(H25), C16(H16), C19(H19)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C13(H13), C12(H12), C14(H14), C6(H6), C8(H8), C7(H7)
2.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C23(H23A,H23B,H23C), C18(H18A,H18B,H18C), C17(H17A,H17B,
 H17C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C20(H20A,H20B,H20C), C21(H21A,
 H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.5000 0.26631(2) 0.2500 0.01582(7) Uani 1 2 d S T P . .
In1 In 0.5000 0.24912(2) 0.7500 0.02430(8) Uani 1 2 d S T P . .
Cl2 Cl 0.59598(4) 0.32249(3) 0.82580(4) 0.03943(16) Uani 1 1 d . . . . .
Cl1 Cl 0.56519(4) 0.17362(4) 0.67561(3) 0.03615(15) Uani 1 1 d . . . . .
N2 N 0.47618(10) 0.32274(10) 0.40709(10) 0.0179(4) Uani 1 1 d . . . . .
N1 N 0.51258(11) 0.21119(10) 0.41427(10) 0.0188(4) Uani 1 1 d . . . . .
C3 C 0.48190(14) 0.30255(13) 0.48088(13) 0.0231(5) Uani 1 1 d . . . . .
H3 H 0.4717 0.3325 0.5206 0.028 Uiso 1 1 calc R . . . .
C1 C 0.49497(13) 0.26672(11) 0.36490(12) 0.0176(4) Uani 1 1 d . . . . .
C22 C 0.58605(13) 0.44459(12) 0.40637(12) 0.0212(4) Uani 1 1 d . . . . .
H22 H 0.5974 0.3966 0.4323 0.025 Uiso 1 1 calc R . . . .
C2 C 0.50473(14) 0.23220(13) 0.48541(13) 0.0235(5) Uani 1 1 d . . . . .
H2 H 0.5137 0.2027 0.5290 0.028 Uiso 1 1 calc R . . . .
C10 C 0.44427(13) 0.39261(12) 0.37946(12) 0.0190(4) Uani 1 1 d . . . . .
C4 C 0.53100(14) 0.13716(12) 0.39603(12) 0.0210(4) Uani 1 1 d . . . . .
C15 C 0.49619(13) 0.45173(12) 0.38080(12) 0.0198(4) Uani 1 1 d . . . . .
C13 C 0.38032(14) 0.52585(13) 0.33202(13) 0.0238(5) Uani 1 1 d . . . . .
H13 H 0.3584 0.5719 0.3153 0.029 Uiso 1 1 calc R . . . .
C12 C 0.32985(13) 0.46630(13) 0.33294(13) 0.0232(5) Uani 1 1 d . . . . .
H12 H 0.2737 0.4722 0.3173 0.028 Uiso 1 1 calc R . . . .
C14 C 0.46216(14) 0.51873(13) 0.35524(13) 0.0231(5) Uani 1 1 d . . . . .
H14 H 0.4958 0.5599 0.3538 0.028 Uiso 1 1 calc R . . . .
C11 C 0.36072(13) 0.39778(12) 0.35659(12) 0.0206(4) Uani 1 1 d . . . . .
C25 C 0.30550(14) 0.33267(13) 0.35629(14) 0.0259(5) Uani 1 1 d . . . . .
H25 H 0.3374 0.2931 0.3857 0.031 Uiso 1 1 calc R . . . .
C5 C 0.46675(14) 0.09036(13) 0.36874(13) 0.0249(5) Uani 1 1 d . . . . .
C9 C 0.61085(14) 0.11452(13) 0.41087(13) 0.0250(5) Uani 1 1 d . . . . .
C24 C 0.62026(15) 0.50529(14) 0.46049(15) 0.0280(5) Uani 1 1 d . . . . .
H24A H 0.6131 0.5524 0.4348 0.042 Uiso 1 1 calc GR . . . .
H24B H 0.6775 0.4966 0.4785 0.042 Uiso 1 1 calc GR . . . .
H24C H 0.5921 0.5058 0.5029 0.042 Uiso 1 1 calc GR . . . .
C16 C 0.67902(14) 0.16433(13) 0.44636(15) 0.0284(5) Uani 1 1 d . . . . .
H16 H 0.6584 0.2155 0.4436 0.034 Uiso 1 1 calc R . . . .
C6 C 0.48555(17) 0.01858(14) 0.35368(16) 0.0315(6) Uani 1 1 d . . . . .
H6 H 0.4438 -0.0144 0.3339 0.038 Uiso 1 1 calc R . . . .
C8 C 0.62590(16) 0.04170(14) 0.39616(15) 0.0319(5) Uani 1 1 d . . . . .
H8 H 0.6794 0.0241 0.4062 0.038 Uiso 1 1 calc R . . . .
C19 C 0.37991(15) 0.11477(14) 0.35971(15) 0.0297(5) Uani 1 1 d . . . . .
H19 H 0.3786 0.1690 0.3540 0.036 Uiso 1 1 calc R . . . .
C23 C 0.62686(14) 0.44551(17) 0.33807(14) 0.0343(6) Uani 1 1 d . . . . .
H23A H 0.6041 0.4069 0.3034 0.051 Uiso 1 1 calc GR . . . .
H23B H 0.6845 0.4373 0.3539 0.051 Uiso 1 1 calc GR . . . .
H23C H 0.6180 0.4929 0.3131 0.051 Uiso 1 1 calc GR . . . .
C7 C 0.56426(18) -0.00533(14) 0.36718(17) 0.0349(6) Uani 1 1 d . . . . .
H7 H 0.5760 -0.0544 0.3565 0.042 Uiso 1 1 calc R . . . .
C18 C 0.70517(16) 0.14442(16) 0.52875(16) 0.0381(6) Uani 1 1 d . . . . .
H18A H 0.6606 0.1527 0.5552 0.057 Uiso 1 1 calc GR . . . .
H18B H 0.7509 0.1748 0.5508 0.057 Uiso 1 1 calc GR . . . .
H18C H 0.7208 0.0929 0.5330 0.057 Uiso 1 1 calc GR . . . .
C17 C 0.75098(16) 0.16153(16) 0.40627(18) 0.0398(6) Uani 1 1 d . . . . .
H17A H 0.7733 0.1121 0.4096 0.060 Uiso 1 1 calc GR . . . .
H17B H 0.7921 0.1960 0.4299 0.060 Uiso 1 1 calc GR . . . .
H17C H 0.7336 0.1748 0.3537 0.060 Uiso 1 1 calc GR . . . .
C26 C 0.27801(18) 0.30368(18) 0.27721(17) 0.0429(7) Uani 1 1 d . . . . .
H26A H 0.2447 0.3405 0.2472 0.064 Uiso 1 1 calc GR . . . .
H26B H 0.2467 0.2590 0.2790 0.064 Uiso 1 1 calc GR . . . .
H26C H 0.3250 0.2930 0.2547 0.064 Uiso 1 1 calc GR . . . .
C27 C 0.2348(2) 0.3491(2) 0.3940(3) 0.0637(11) Uani 1 1 d . . . . .
H27A H 0.2544 0.3670 0.4447 0.096 Uiso 1 1 calc GR . . . .
H27B H 0.2035 0.3045 0.3964 0.096 Uiso 1 1 calc GR . . . .
H27C H 0.2008 0.3863 0.3654 0.096 Uiso 1 1 calc GR . . . .
C20 C 0.3269(2) 0.0823(3) 0.2917(2) 0.0677(12) Uani 1 1 d . . . . .
H20A H 0.3506 0.0916 0.2475 0.101 Uiso 1 1 calc GR . . . .
H20B H 0.2736 0.1047 0.2851 0.101 Uiso 1 1 calc GR . . . .
H20C H 0.3221 0.0296 0.2986 0.101 Uiso 1 1 calc GR . . . .
C21 C 0.3456(2) 0.0959(3) 0.4286(2) 0.0806(15) Uani 1 1 d . . . . .
H21A H 0.3452 0.0428 0.4348 0.121 Uiso 1 1 calc GR . . . .
H21B H 0.2907 0.1146 0.4229 0.121 Uiso 1 1 calc GR . . . .
H21C H 0.3787 0.1182 0.4726 0.121 Uiso 1 1 calc GR . . . .


_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
Ag1 C1 2.113(2) 2_655 ?
Ag1 C1 2.113(2) . ?
In1 Cl2 2.3561(6) . ?
In1 Cl2 2.3560(6) 2_656 ?
In1 Cl1 2.3509(6) 2_656 ?
In1 Cl1 2.3509(6) . ?
N2 C3 1.382(3) . ?
N2 C1 1.356(3) . ?
N2 C10 1.445(3) . ?
N1 C1 1.356(3) . ?
N1 C2 1.383(3) . ?
N1 C4 1.445(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.345(3) . ?
C22 H22 1.0000 . ?
C22 C15 1.517(3) . ?
C22 C24 1.530(3) . ?
C22 C23 1.531(3) . ?
C2 H2 0.9500 . ?
C10 C15 1.394(3) . ?
C10 C11 1.406(3) . ?
C4 C5 1.405(3) . ?
C4 C9 1.395(3) . ?
C15 C14 1.400(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.389(4) . ?
C13 C14 1.382(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.399(3) . ?
C14 H14 0.9500 . ?
C11 C25 1.517(3) . ?
C25 H25 1.0000 . ?
C25 C26 1.528(4) . ?
C25 C27 1.518(4) . ?
C5 C6 1.393(3) . ?
C5 C19 1.520(3) . ?
C9 C16 1.522(3) . ?
C9 C8 1.394(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C18 1.531(4) . ?
C16 C17 1.534(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(4) . ?
C8 H8 0.9500 . ?
C8 C7 1.384(4) . ?
C19 H19 1.0000 . ?
C19 C20 1.514(4) . ?
C19 C21 1.518(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C7 H7 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

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
C1 Ag1 C1 179.58(11) 2_655 . ?
Cl2 In1 Cl2 110.38(3) 2_656 . ?
Cl1 In1 Cl2 110.19(3) 2_656 . ?
Cl1 In1 Cl2 110.19(3) . 2_656 ?
Cl1 In1 Cl2 109.09(2) . . ?
Cl1 In1 Cl2 109.09(2) 2_656 2_656 ?
Cl1 In1 Cl1 107.86(3) 2_656 . ?
C3 N2 C10 122.16(18) . . ?
C1 N2 C3 111.58(18) . . ?
C1 N2 C10 125.84(18) . . ?
C1 N1 C2 111.50(18) . . ?
C1 N1 C4 125.67(18) . . ?
C2 N1 C4 122.65(18) . . ?
N2 C3 H3 126.7 . . ?
C2 C3 N2 106.6(2) . . ?
C2 C3 H3 126.7 . . ?
N2 C1 Ag1 128.46(15) . . ?
N2 C1 N1 103.77(18) . . ?
N1 C1 Ag1 127.74(15) . . ?
C15 C22 H22 108.5 . . ?
C15 C22 C24 112.18(18) . . ?
C15 C22 C23 109.10(18) . . ?
C24 C22 H22 108.5 . . ?
C24 C22 C23 110.0(2) . . ?
C23 C22 H22 108.5 . . ?
N1 C2 H2 126.7 . . ?
C3 C2 N1 106.6(2) . . ?
C3 C2 H2 126.7 . . ?
C15 C10 N2 119.19(19) . . ?
C15 C10 C11 123.5(2) . . ?
C11 C10 N2 117.16(19) . . ?
C5 C4 N1 117.9(2) . . ?
C9 C4 N1 118.5(2) . . ?
C9 C4 C5 123.4(2) . . ?
C10 C15 C22 122.3(2) . . ?
C10 C15 C14 117.1(2) . . ?
C14 C15 C22 120.6(2) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C14 C13 C12 120.6(2) . . ?
C13 C12 H12 119.6 . . ?
C13 C12 C11 120.8(2) . . ?
C11 C12 H12 119.6 . . ?
C15 C14 H14 119.5 . . ?
C13 C14 C15 121.0(2) . . ?
C13 C14 H14 119.5 . . ?
C10 C11 C25 122.5(2) . . ?
C12 C11 C10 116.9(2) . . ?
C12 C11 C25 120.6(2) . . ?
C11 C25 H25 107.2 . . ?
C11 C25 C26 111.1(2) . . ?
C11 C25 C27 112.4(2) . . ?
C26 C25 H25 107.2 . . ?
C27 C25 H25 107.2 . . ?
C27 C25 C26 111.5(3) . . ?
C4 C5 C19 122.2(2) . . ?
C6 C5 C4 117.1(2) . . ?
C6 C5 C19 120.6(2) . . ?
C4 C9 C16 122.7(2) . . ?
C8 C9 C4 116.9(2) . . ?
C8 C9 C16 120.3(2) . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C9 C16 H16 108.0 . . ?
C9 C16 C18 109.6(2) . . ?
C9 C16 C17 112.7(2) . . ?
C18 C16 H16 108.0 . . ?
C18 C16 C17 110.3(2) . . ?
C17 C16 H16 108.0 . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.8(2) . . ?
C7 C6 H6 119.6 . . ?
C9 C8 H8 119.4 . . ?
C7 C8 C9 121.2(2) . . ?
C7 C8 H8 119.4 . . ?
C5 C19 H19 107.9 . . ?
C20 C19 C5 113.1(2) . . ?
C20 C19 H19 107.9 . . ?
C20 C19 C21 109.1(3) . . ?
C21 C19 C5 110.7(2) . . ?
C21 C19 H19 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.5(2) . . ?
C8 C7 H7 119.7 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.803
_oxdiff_exptl_absorpt_empirical_full_min 0.721
