# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

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

data_lk-2-r_brown
_database_code_depnum_ccdc_archive 'CCDC 1841440'
loop_
_audit_author_name
_audit_author_address
'Taras L. Panikorovskii'
'St. Petersburg State University, University Emb. 7/9, 199034, St. Petersburg Russia'
_audit_update_record             
;
2018-05-14 deposited with the CCDC.	2022-02-14 downloaded from the CCDC.
;
_audit_creation_date             2018-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H27 Cu I3 N3, C H I3'
_chemical_formula_sum            'C28 H28 Cu I6 N3'
_chemical_formula_weight         1231.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu I C15 N3 O3'
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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           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                   11.7870(3)
_cell_length_b                   17.6746(5)
_cell_length_c                   16.6827(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.467(3)
_cell_angle_gamma                90
_cell_volume                     3469.15(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9798
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      30.6710
_cell_measurement_theta_min      3.2950
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.991
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64501
_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            brown
_exptl_crystal_density_diffrn    2.358
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16789
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_min         2.609
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -8.00   22.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241   77.0000 -120.0000 30

#__ type_ start__ end____ width___ exp.time_
  2 omega  -78.00  -42.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241 -178.0000 -150.0000 36

#__ type_ start__ end____ width___ exp.time_
  3 omega  -48.00   38.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616  -38.0000   90.0000 86

#__ type_ start__ end____ width___ exp.time_
  4 omega  -24.00   92.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616    0.0000  120.0000 116
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0379837000
_diffrn_orient_matrix_UB_12      -0.0122826000
_diffrn_orient_matrix_UB_13      0.0287424000
_diffrn_orient_matrix_UB_21      0.0264900000
_diffrn_orient_matrix_UB_22      0.0247609000
_diffrn_orient_matrix_UB_23      0.0288670000
_diffrn_orient_matrix_UB_31      -0.0386050000
_diffrn_orient_matrix_UB_32      0.0290680000
_diffrn_orient_matrix_UB_33      -0.0125136000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6343
_reflns_number_total             7176
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.51
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         3.221
_refine_diff_density_min         -1.686
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         7176
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.056
_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)+(0.0336P)²+12.1188P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0752
_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:
 C1S(H1S)
2.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C7(H7), C23(H23), C15(H15), C5(H5), C24(H24), C14(H14), C16(H16),
 C6(H6)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C27(H27A,H27B,H27C), C4(H4A,H4B,H4C), C13(H13A,H13B,
 H13C), C22(H22A,H22B,H22C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I2 I 0.92621(2) 0.75152(2) 0.82571(2) 0.01634(8) Uani 1 1 d . . . . .
I1 I 0.75588(2) 0.85922(2) 0.74835(2) 0.01680(8) Uani 1 1 d . . . . .
I3S I 0.56468(3) 0.74206(2) 0.62739(2) 0.02008(8) Uani 1 1 d . . . . .
I1S I 0.30466(3) 0.74145(2) 0.50338(2) 0.02080(8) Uani 1 1 d . . . . .
I3 I 1.08407(3) 0.64805(2) 0.90276(2) 0.02251(8) Uani 1 1 d . . . . .
I2S I 0.41093(3) 0.56942(2) 0.58935(2) 0.02972(10) Uani 1 1 d . . . . .
Cu1 Cu 0.62091(5) 0.85332(3) 0.87922(3) 0.01394(12) Uani 1 1 d . . . . .
C25 C 0.6710(4) 0.4844(3) 0.9601(3) 0.0211(10) Uani 1 1 d . . . . .
H25 H 0.7266 0.4571 0.9896 0.025 Uiso 1 1 calc R . . . .
N2 N 0.8007(3) 0.9113(2) 1.0076(2) 0.0132(8) Uani 1 1 d . . . . .
N1 N 0.3919(3) 0.9108(2) 0.8030(2) 0.0154(8) Uani 1 1 d . . . . .
N3 N 0.6025(3) 0.6791(2) 0.9020(2) 0.0170(8) Uani 1 1 d . . . . .
C1 C 0.4787(4) 0.8950(3) 0.8355(3) 0.0164(9) Uani 1 1 d . . . . .
C7 C 0.1453(4) 1.0020(3) 0.6984(3) 0.0223(11) Uani 1 1 d . . . . .
H7 H 0.1148 1.0500 0.6888 0.027 Uiso 1 1 calc R . . . .
C8 C 0.2461(4) 0.9945(3) 0.7470(3) 0.0184(10) Uani 1 1 d . . . . .
C23 C 0.4956(4) 0.4859(3) 0.8792(3) 0.0219(11) Uani 1 1 d . . . . .
H23 H 0.4350 0.4594 0.8544 0.026 Uiso 1 1 calc R . . . .
C20 C 0.5952(4) 0.6002(3) 0.9106(3) 0.0160(9) Uani 1 1 d . . . . .
C15 C 1.0745(4) 0.9418(3) 1.1722(3) 0.0216(11) Uani 1 1 d . . . . .
H15 H 1.1364 0.9486 1.2089 0.026 Uiso 1 1 calc R . . . .
C21 C 0.5001(4) 0.5640(3) 0.8726(3) 0.0177(10) Uani 1 1 d . . . . .
C5 C 0.1348(4) 0.8675(3) 0.6781(3) 0.0294(12) Uani 1 1 d . . . . .
H5 H 0.0973 0.8260 0.6546 0.035 Uiso 1 1 calc R . . . .
C26 C 0.6805(4) 0.5629(3) 0.9549(3) 0.0176(10) Uani 1 1 d . . . . .
C12 C 0.9243(4) 0.9959(3) 1.0851(3) 0.0148(9) Uani 1 1 d . . . . .
C1S C 0.4520(4) 0.6780(3) 0.5451(3) 0.0207(10) Uani 1 1 d . . . . .
H1S H 0.4949 0.6689 0.4975 0.025 Uiso 1 1 calc R . . . .
C10 C 0.7280(4) 0.8954(3) 0.9605(3) 0.0149(9) Uani 1 1 d . . . . .
C19 C 0.6098(4) 0.7440(3) 0.8935(3) 0.0182(10) Uani 1 1 d . . . . .
C24 C 0.5813(4) 0.4469(3) 0.9226(3) 0.0233(11) Uani 1 1 d . . . . .
H24 H 0.5776 0.3945 0.9262 0.028 Uiso 1 1 calc R . . . .
C14 C 1.0178(4) 1.0043(3) 1.1395(3) 0.0187(10) Uani 1 1 d . . . . .
H14 H 1.0426 1.0526 1.1541 0.022 Uiso 1 1 calc R . . . .
C18 C 0.9092(4) 0.7791(3) 1.0727(3) 0.0219(10) Uani 1 1 d . . . . .
H18A H 0.9398 0.7656 1.0226 0.033 Uiso 1 1 calc GR . . . .
H18B H 0.8277 0.7774 1.0671 0.033 Uiso 1 1 calc GR . . . .
H18C H 0.9360 0.7440 1.1136 0.033 Uiso 1 1 calc GR . . . .
C16 C 1.0398(4) 0.8694(3) 1.1508(3) 0.0197(10) Uani 1 1 d . . . . .
H16 H 1.0787 0.8279 1.1732 0.024 Uiso 1 1 calc R . . . .
C2 C 0.2879(4) 0.9213(3) 0.7579(3) 0.0173(10) Uani 1 1 d . . . . .
C17 C 0.9471(4) 0.8578(3) 1.0960(3) 0.0162(9) Uani 1 1 d . . . . .
C11 C 0.8929(4) 0.9221(3) 1.0637(3) 0.0125(9) Uani 1 1 d . . . . .
C27 C 0.7796(5) 0.6047(3) 0.9965(3) 0.0283(12) Uani 1 1 d . . . . .
H27A H 0.7523 0.6370 1.0374 0.043 Uiso 1 1 calc GR . . . .
H27B H 0.8166 0.6348 0.9579 0.043 Uiso 1 1 calc GR . . . .
H27C H 0.8326 0.5689 1.0204 0.043 Uiso 1 1 calc GR . . . .
C3 C 0.2336(4) 0.8559(3) 0.7262(3) 0.0217(11) Uani 1 1 d . . . . .
C6 C 0.0906(4) 0.9396(4) 0.6645(3) 0.0302(13) Uani 1 1 d . . . . .
H6 H 0.0239 0.9459 0.6324 0.036 Uiso 1 1 calc R . . . .
C4 C 0.2796(5) 0.7789(3) 0.7434(3) 0.0284(12) Uani 1 1 d . . . . .
H4A H 0.2617 0.7639 0.7965 0.043 Uiso 1 1 calc GR . . . .
H4B H 0.3606 0.7793 0.7399 0.043 Uiso 1 1 calc GR . . . .
H4C H 0.2463 0.7438 0.7049 0.043 Uiso 1 1 calc GR . . . .
C13 C 0.8593(4) 1.0632(3) 1.0522(3) 0.0181(10) Uani 1 1 d . . . . .
H13A H 0.7825 1.0609 1.0682 0.027 Uiso 1 1 calc GR . . . .
H13B H 0.8592 1.0631 0.9947 0.027 Uiso 1 1 calc GR . . . .
H13C H 0.8947 1.1088 1.0728 0.027 Uiso 1 1 calc GR . . . .
C22 C 0.4081(5) 0.6080(3) 0.8266(3) 0.0285(12) Uani 1 1 d . . . . .
H22A H 0.4404 0.6351 0.7836 0.043 Uiso 1 1 calc GR . . . .
H22B H 0.3744 0.6432 0.8620 0.043 Uiso 1 1 calc GR . . . .
H22C H 0.3511 0.5737 0.8049 0.043 Uiso 1 1 calc GR . . . .
C9 C 0.3049(4) 1.0620(3) 0.7847(3) 0.0204(10) Uani 1 1 d . . . . .
H9A H 0.3801 1.0659 0.7659 0.031 Uiso 1 1 calc GR . . . .
H9B H 0.3097 1.0564 0.8420 0.031 Uiso 1 1 calc GR . . . .
H9C H 0.2627 1.1069 0.7703 0.031 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
I2 I1 3.0011(4) . ?
I2 I3 2.8582(4) . ?
I1 Cu1 2.7800(6) . ?
I3S C1S 2.170(5) . ?
I1S C1S 2.147(5) . ?
I2S C1S 2.123(5) . ?
Cu1 C1 1.933(5) . ?
Cu1 C10 1.944(5) . ?
Cu1 C19 1.953(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.395(7) . ?
C25 C24 1.367(7) . ?
N2 C10 1.162(6) . ?
N2 C11 1.403(5) . ?
N1 C1 1.163(6) . ?
N1 C2 1.411(6) . ?
N3 C20 1.405(6) . ?
N3 C19 1.160(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.403(6) . ?
C7 C6 1.382(8) . ?
C8 C2 1.393(7) . ?
C8 C9 1.499(7) . ?
C23 H23 0.9300 . ?
C23 C21 1.386(7) . ?
C23 C24 1.389(7) . ?
C20 C21 1.407(6) . ?
C20 C26 1.379(7) . ?
C15 H15 0.9300 . ?
C15 C14 1.386(7) . ?
C15 C16 1.385(7) . ?
C21 C22 1.506(7) . ?
C5 H5 0.9300 . ?
C5 C3 1.388(7) . ?
C5 C6 1.391(8) . ?
C26 C27 1.514(7) . ?
C12 C14 1.393(6) . ?
C12 C11 1.395(7) . ?
C12 C13 1.501(6) . ?
C1S H1S 0.9800 . ?
C24 H24 0.9300 . ?
C14 H14 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 C17 1.505(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.396(6) . ?
C2 C3 1.408(7) . ?
C17 C11 1.397(6) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C3 C4 1.487(7) . ?
C6 H6 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 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
I3 I2 I1 178.398(14) . . ?
Cu1 I1 I2 92.188(15) . . ?
C1 Cu1 I1 102.36(14) . . ?
C1 Cu1 C10 129.0(2) . . ?
C1 Cu1 C19 111.1(2) . . ?
C10 Cu1 I1 98.94(14) . . ?
C10 Cu1 C19 109.9(2) . . ?
C19 Cu1 I1 100.29(14) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 121.1(5) . . ?
C10 N2 C11 173.6(5) . . ?
C1 N1 C2 172.6(5) . . ?
C19 N3 C20 178.5(5) . . ?
N1 C1 Cu1 170.4(4) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.2(5) . . ?
C7 C8 C9 121.4(5) . . ?
C2 C8 C7 116.4(5) . . ?
C2 C8 C9 122.2(4) . . ?
C21 C23 H23 119.8 . . ?
C21 C23 C24 120.3(5) . . ?
C24 C23 H23 119.8 . . ?
N3 C20 C21 117.2(4) . . ?
C26 C20 N3 118.7(4) . . ?
C26 C20 C21 124.0(4) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C16 C15 C14 120.5(4) . . ?
C23 C21 C20 116.7(5) . . ?
C23 C21 C22 121.7(5) . . ?
C20 C21 C22 121.6(5) . . ?
C3 C5 H5 119.3 . . ?
C3 C5 C6 121.5(5) . . ?
C6 C5 H5 119.3 . . ?
C25 C26 C27 121.3(5) . . ?
C20 C26 C25 116.7(5) . . ?
C20 C26 C27 122.0(4) . . ?
C14 C12 C11 117.0(4) . . ?
C14 C12 C13 121.3(4) . . ?
C11 C12 C13 121.7(4) . . ?
I3S C1S H1S 105.8 . . ?
I1S C1S I3S 112.7(2) . . ?
I1S C1S H1S 105.8 . . ?
I2S C1S I3S 113.3(2) . . ?
I2S C1S I1S 112.8(2) . . ?
I2S C1S H1S 105.8 . . ?
N2 C10 Cu1 170.3(4) . . ?
N3 C19 Cu1 179.6(5) . . ?
C25 C24 C23 121.1(5) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C15 C14 C12 121.0(5) . . ?
C15 C14 H14 119.5 . . ?
C12 C14 H14 119.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.8(4) . . ?
C17 C16 H16 119.6 . . ?
C8 C2 N1 118.7(4) . . ?
C8 C2 C3 124.3(4) . . ?
C3 C2 N1 117.0(4) . . ?
C16 C17 C18 120.8(4) . . ?
C16 C17 C11 117.1(4) . . ?
C11 C17 C18 122.1(4) . . ?
C12 C11 N2 118.7(4) . . ?
C12 C11 C17 123.6(4) . . ?
C17 C11 N2 117.6(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C5 C3 C2 116.3(5) . . ?
C5 C3 C4 122.0(5) . . ?
C2 C3 C4 121.7(4) . . ?
C7 C6 C5 120.3(5) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

_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_m211-prism
_database_code_depnum_ccdc_archive 'CCDC 1841442'
loop_
_audit_author_name
_audit_author_address
'Taras L. Panikorovskii'
'St. Petersburg State University, University Emb. 7/9, 199034, St. Petersburg Russia'
_audit_update_record             
;
2018-05-14 deposited with the CCDC.	2022-02-14 downloaded from the CCDC.
;
_audit_creation_date             2018-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H27 Cu I3 N3'
_chemical_formula_sum            'C27 H27 Cu I3 N3'
_chemical_formula_weight         837.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu I2 N4 C10 O6'
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.7060(3)
_cell_length_b                   9.4799(7)
_cell_length_c                   20.9583(14)
_cell_angle_alpha                84.009(6)
_cell_angle_beta                 88.633(4)
_cell_angle_gamma                80.703(5)
_cell_volume                     1502.64(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4835
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      30.5070
_cell_measurement_theta_min      3.2340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.827
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54189
_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            brown
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13669
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.782
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -74.00  -28.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4031  -57.0000  150.0000 46

#__ type_ start__ end____ width___ exp.time_
  2 omega  -95.00   48.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4031    0.0000    0.0000 143

#__ type_ start__ end____ width___ exp.time_
  3 omega  -98.00  -58.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4031  178.0000    0.0000 40

#__ type_ start__ end____ width___ exp.time_
  4 omega  -58.00   -4.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4031   97.0000 -108.0000 54

#__ type_ start__ end____ width___ exp.time_
  5 omega  -91.00    8.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4031  -77.0000    0.0000 99

#__ type_ start__ end____ width___ exp.time_
  6 omega  -19.00   56.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3406  -99.0000 -150.0000 75
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0215973000
_diffrn_orient_matrix_UB_12      0.0326493000
_diffrn_orient_matrix_UB_13      -0.0305289000
_diffrn_orient_matrix_UB_21      0.0335245000
_diffrn_orient_matrix_UB_22      -0.0686512000
_diffrn_orient_matrix_UB_23      -0.0097629000
_diffrn_orient_matrix_UB_31      -0.0843177000
_diffrn_orient_matrix_UB_32      -0.0054446000
_diffrn_orient_matrix_UB_33      -0.0114332000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5897
_reflns_number_total             6869
_reflns_odcompleteness_completeness 99.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.51
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.260
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         6869
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0313
_refine_ls_restrained_S_all      1.095
_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)+(0.0218P)²+0.7930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0693
_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 Aromatic/amide H refined with riding coordinates:
 C16(H16), C7(H7), C23(H23), C15(H15), C6(H6), C14(H14), C25(H25), C5(H5),
 C24(H24)
2.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C9(H9A,H9B,H9C), C22(H22A,H22B,H22C), C27(H27A,H27B,
 H27C), C13(H13A,H13B,H13C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I3 I 0.22494(3) 0.29926(3) 0.10099(2) 0.02183(7) Uani 1 1 d . . . . .
I1 I 0.56647(3) 0.24266(3) 0.34959(2) 0.02315(7) Uani 1 1 d . . . . .
I2 I 0.38419(3) 0.28000(2) 0.22437(2) 0.01597(6) Uani 1 1 d . . . . .
Cu1 Cu 0.89302(6) 0.28820(5) 0.29162(2) 0.01743(10) Uani 1 1 d . . . . .
C16 C 0.4685(5) 0.9020(4) 0.14605(18) 0.0196(8) Uani 1 1 d . . . . .
H16 H 0.4228 0.9902 0.1604 0.023 Uiso 1 1 calc R . . . .
C11 C 0.6287(4) 0.6652(4) 0.16383(17) 0.0159(7) Uani 1 1 d . . . . .
N2 N 0.7241(4) 0.5557(3) 0.20546(15) 0.0187(7) Uani 1 1 d . . . . .
C1 C 0.9327(4) 0.1229(4) 0.24294(17) 0.0185(8) Uani 1 1 d . . . . .
C7 C 0.9331(4) -0.1414(4) 0.06245(17) 0.0175(7) Uani 1 1 d . . . . .
H7 H 0.8881 -0.1209 0.0211 0.021 Uiso 1 1 calc R . . . .
C8 C 0.9048(4) -0.0364(4) 0.10540(17) 0.0156(7) Uani 1 1 d . . . . .
C18 C 0.5996(5) 0.8216(4) 0.25610(18) 0.0252(9) Uani 1 1 d . . . . .
H18A H 0.5600 0.9207 0.2621 0.038 Uiso 1 1 calc GR . . . .
H18B H 0.7234 0.7981 0.2644 0.038 Uiso 1 1 calc GR . . . .
H18C H 0.5375 0.7619 0.2851 0.038 Uiso 1 1 calc GR . . . .
C23 C 1.2985(5) 0.4939(5) 0.53095(18) 0.0263(9) Uani 1 1 d . . . . .
H23 H 1.3135 0.5859 0.5389 0.032 Uiso 1 1 calc R . . . .
C15 C 0.4388(4) 0.8784(4) 0.08333(18) 0.0199(8) Uani 1 1 d . . . . .
H15 H 0.3734 0.9503 0.0561 0.024 Uiso 1 1 calc R . . . .
N1 N 0.9515(4) 0.0314(3) 0.21013(14) 0.0176(6) Uani 1 1 d . . . . .
C6 C 1.0281(5) -0.2761(4) 0.08125(18) 0.0216(8) Uani 1 1 d . . . . .
H6 H 1.0481 -0.3446 0.0521 0.026 Uiso 1 1 calc R . . . .
C14 C 0.5068(4) 0.7473(4) 0.06100(17) 0.0179(8) Uani 1 1 d . . . . .
H14 H 0.4880 0.7328 0.0187 0.021 Uiso 1 1 calc R . . . .
C17 C 0.5649(4) 0.7967(4) 0.18777(17) 0.0169(7) Uani 1 1 d . . . . .
C26 C 1.2579(5) 0.2149(5) 0.50904(18) 0.0252(9) Uani 1 1 d . . . . .
C10 C 0.7981(5) 0.4604(4) 0.23816(17) 0.0179(7) Uani 1 1 d . . . . .
C20 C 1.1977(4) 0.3349(4) 0.46571(17) 0.0204(8) Uani 1 1 d . . . . .
C25 C 1.3374(5) 0.2415(5) 0.56448(19) 0.0290(10) Uani 1 1 d . . . . .
H25 H 1.3790 0.1652 0.5946 0.035 Uiso 1 1 calc R . . . .
C12 C 0.6024(4) 0.6379(4) 0.10115(17) 0.0166(7) Uani 1 1 d . . . . .
C3 C 1.0688(4) -0.2104(4) 0.18720(18) 0.0189(8) Uani 1 1 d . . . . .
C5 C 1.0934(5) -0.3095(4) 0.14280(18) 0.0207(8) Uani 1 1 d . . . . .
H5 H 1.1552 -0.4009 0.1545 0.025 Uiso 1 1 calc R . . . .
C9 C 0.8001(5) 0.1095(4) 0.08681(18) 0.0199(8) Uani 1 1 d . . . . .
H9A H 0.7642 0.1159 0.0429 0.030 Uiso 1 1 calc GR . . . .
H9B H 0.8713 0.1819 0.0917 0.030 Uiso 1 1 calc GR . . . .
H9C H 0.6980 0.1238 0.1140 0.030 Uiso 1 1 calc GR . . . .
C2 C 0.9754(4) -0.0739(4) 0.16664(17) 0.0157(7) Uani 1 1 d . . . . .
C21 C 1.2186(5) 0.4745(5) 0.47432(18) 0.0226(8) Uani 1 1 d . . . . .
C22 C 1.1601(5) 0.5981(5) 0.42406(19) 0.0293(10) Uani 1 1 d . . . . .
H22A H 1.0365 0.6048 0.4166 0.044 Uiso 1 1 calc GR . . . .
H22B H 1.2239 0.5822 0.3849 0.044 Uiso 1 1 calc GR . . . .
H22C H 1.1827 0.6860 0.4388 0.044 Uiso 1 1 calc GR . . . .
C24 C 1.3557(5) 0.3792(5) 0.57544(19) 0.0299(10) Uani 1 1 d . . . . .
H24 H 1.4072 0.3948 0.6132 0.036 Uiso 1 1 calc R . . . .
N3 N 1.1101(4) 0.3129(4) 0.41013(14) 0.0210(7) Uani 1 1 d . . . . .
C27 C 1.2400(6) 0.0656(5) 0.4946(2) 0.0352(10) Uani 1 1 d . . . . .
H27A H 1.1189 0.0617 0.4863 0.053 Uiso 1 1 calc GR . . . .
H27B H 1.2796 -0.0018 0.5307 0.053 Uiso 1 1 calc GR . . . .
H27C H 1.3100 0.0418 0.4576 0.053 Uiso 1 1 calc GR . . . .
C19 C 1.0310(5) 0.3006(4) 0.36515(18) 0.0207(8) Uani 1 1 d . . . . .
C13 C 0.6751(5) 0.4946(4) 0.07790(18) 0.0220(8) Uani 1 1 d . . . . .
H13A H 0.7982 0.4711 0.0874 0.033 Uiso 1 1 calc GR . . . .
H13B H 0.6588 0.4997 0.0324 0.033 Uiso 1 1 calc GR . . . .
H13C H 0.6144 0.4219 0.0991 0.033 Uiso 1 1 calc GR . . . .
C4 C 1.1383(5) -0.2452(5) 0.25477(18) 0.0277(9) Uani 1 1 d . . . . .
H4A H 1.0416 -0.2458 0.2845 0.041 Uiso 1 1 calc GR . . . .
H4B H 1.2066 -0.1738 0.2642 0.041 Uiso 1 1 calc GR . . . .
H4C H 1.2110 -0.3379 0.2586 0.041 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
I3 I2 2.8647(4) . ?
I1 I2 2.9678(4) . ?
I1 Cu1 2.8444(5) . ?
Cu1 C1 1.937(4) . ?
Cu1 C10 1.930(4) . ?
Cu1 C19 1.917(4) . ?
C16 H16 0.9300 . ?
C16 C15 1.387(5) . ?
C16 C17 1.387(5) . ?
C11 N2 1.405(4) . ?
C11 C17 1.403(5) . ?
C11 C12 1.391(5) . ?
N2 C10 1.155(5) . ?
C1 N1 1.152(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.398(5) . ?
C7 C6 1.389(5) . ?
C8 C9 1.502(5) . ?
C8 C2 1.395(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 C17 1.512(5) . ?
C23 H23 0.9300 . ?
C23 C21 1.392(5) . ?
C23 C24 1.379(6) . ?
C15 H15 0.9300 . ?
C15 C14 1.392(5) . ?
N1 C2 1.409(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.382(5) . ?
C14 H14 0.9300 . ?
C14 C12 1.388(5) . ?
C26 C20 1.402(5) . ?
C26 C25 1.391(5) . ?
C26 C27 1.506(6) . ?
C20 C21 1.390(6) . ?
C20 N3 1.411(4) . ?
C25 H25 0.9300 . ?
C25 C24 1.378(6) . ?
C12 C13 1.509(5) . ?
C3 C5 1.379(5) . ?
C3 C2 1.405(5) . ?
C3 C4 1.511(5) . ?
C5 H5 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C21 C22 1.510(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C24 H24 0.9300 . ?
N3 C19 1.161(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 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
Cu1 I1 I2 92.898(12) . . ?
I3 I2 I1 176.028(11) . . ?
C1 Cu1 I1 98.36(10) . . ?
C10 Cu1 I1 95.59(10) . . ?
C10 Cu1 C1 111.23(15) . . ?
C19 Cu1 I1 101.55(11) . . ?
C19 Cu1 C1 122.10(15) . . ?
C19 Cu1 C10 120.02(16) . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.2(3) . . ?
C17 C16 H16 119.4 . . ?
C17 C11 N2 118.1(3) . . ?
C12 C11 N2 118.5(3) . . ?
C12 C11 C17 123.4(3) . . ?
C10 N2 C11 176.3(4) . . ?
N1 C1 Cu1 175.0(3) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.3(3) . . ?
C7 C8 C9 121.5(3) . . ?
C2 C8 C7 117.1(3) . . ?
C2 C8 C9 121.4(3) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
C21 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C24 C23 C21 121.1(4) . . ?
C16 C15 H15 119.9 . . ?
C16 C15 C14 120.1(3) . . ?
C14 C15 H15 119.9 . . ?
C1 N1 C2 176.3(4) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 C7 120.8(3) . . ?
C5 C6 H6 119.6 . . ?
C15 C14 H14 119.6 . . ?
C12 C14 C15 120.8(3) . . ?
C12 C14 H14 119.6 . . ?
C16 C17 C11 117.0(3) . . ?
C16 C17 C18 121.7(3) . . ?
C11 C17 C18 121.3(3) . . ?
C20 C26 C27 120.9(4) . . ?
C25 C26 C20 116.5(4) . . ?
C25 C26 C27 122.5(4) . . ?
N2 C10 Cu1 171.9(3) . . ?
C26 C20 N3 118.2(4) . . ?
C21 C20 C26 123.9(3) . . ?
C21 C20 N3 117.9(4) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 C26 121.1(4) . . ?
C24 C25 H25 119.5 . . ?
C11 C12 C13 121.1(3) . . ?
C14 C12 C11 117.5(3) . . ?
C14 C12 C13 121.4(3) . . ?
C5 C3 C2 116.7(3) . . ?
C5 C3 C4 122.2(3) . . ?
C2 C3 C4 121.1(3) . . ?
C6 C5 H5 119.3 . . ?
C3 C5 C6 121.4(3) . . ?
C3 C5 H5 119.3 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C2 N1 117.9(3) . . ?
C8 C2 C3 123.7(3) . . ?
C3 C2 N1 118.4(3) . . ?
C23 C21 C22 122.0(4) . . ?
C20 C21 C23 116.6(4) . . ?
C20 C21 C22 121.4(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.7(4) . . ?
C25 C24 H24 119.7 . . ?
C19 N3 C20 176.4(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C19 Cu1 177.4(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

_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_17876_km-1381_1
_database_code_depnum_ccdc_archive 'CCDC 2092257'
loop_
_audit_author_name
_audit_author_address
'Maria V. Kashina'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2021-06-25 deposited with the CCDC.	2022-02-14 downloaded from the CCDC.
;
_audit_creation_date             2021-02-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H27 Cu I3 N3, C H Br3'
_chemical_formula_sum            'C28 H28 Br3 Cu I3 N3'
_chemical_formula_weight         1090.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu I3 Br3 C28 N3 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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           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                   11.8924(3)
_cell_length_b                   17.3794(5)
_cell_length_c                   16.4283(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.584(2)
_cell_angle_gamma                90
_cell_volume                     3384.58(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7006
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.9340
_cell_measurement_theta_min      2.9110
_shelx_estimated_absorpt_T_max   0.298
_shelx_estimated_absorpt_T_min   0.183
_exptl_absorpt_coefficient_mu    6.945
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.140
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16381
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.493
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2096
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.00   8.00   1.00  149.31    --  -16.00 -77.00  60.00   45
  2  ω    -75.00  35.00   1.00  149.31    --  -16.00   0.00 -60.00  110
  3  ω     -7.00  19.00   1.00  149.31    --   17.09  77.00 -60.00   26
  4  ω      9.00  55.00   1.00  149.31    --   17.09 -99.00-150.00   46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0147254000
_diffrn_orient_matrix_UB_12      -0.0393221000
_diffrn_orient_matrix_UB_13      -0.0047874000
_diffrn_orient_matrix_UB_21      -0.0580523000
_diffrn_orient_matrix_UB_22      0.0096119000
_diffrn_orient_matrix_UB_23      -0.0004840000
_diffrn_orient_matrix_UB_31      -0.0025734000
_diffrn_orient_matrix_UB_32      0.0042488000
_diffrn_orient_matrix_UB_33      -0.0430847000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6031
_reflns_number_total             7390
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_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         1.481
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         7390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0332
_refine_ls_restrained_S_all      1.108
_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)+(0.0237P)²+5.7989P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0734
_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:
 C1S(H1S)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C16(H16), C15(H15), C25(H23), C5(H5), C7(H7), C23(H25), C6(H6),
 C24(H24)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C27(H22A,H22B,H22C), C9(H9A,H9B,H9C), C13(H13A,H13B,
 H13C), C4(H4A,H4B,H4C), C22(H27A,H27B,H27C)
;
_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
I2 I 0.07651(2) 0.25379(2) 0.67328(2) 0.01586(8) Uani 1 1 d . . . . .
I1 I 0.25480(2) 0.35528(2) 0.75607(2) 0.01732(8) Uani 1 1 d . . . . .
I3 I -0.09044(3) 0.15734(2) 0.59100(2) 0.02281(9) Uani 1 1 d . . . . .
Br3S Br 0.44891(4) 0.26555(3) 0.38091(3) 0.02152(12) Uani 1 1 d . . . . .
Br1S Br 0.67906(4) 0.26708(3) 0.49647(3) 0.02420(12) Uani 1 1 d . . . . .
Cu1 Cu 0.37999(5) 0.35484(3) 0.62205(3) 0.01535(13) Uani 1 1 d . . . . .
Br2S Br 0.59192(5) 0.42129(3) 0.40786(3) 0.03511(15) Uani 1 1 d . . . . .
N2 N 0.2012(3) 0.4157(2) 0.4917(2) 0.0149(8) Uani 1 1 d . . . . .
N3 N 0.3973(3) 0.1780(2) 0.5961(2) 0.0181(9) Uani 1 1 d . . . . .
N1 N 0.6080(3) 0.4157(2) 0.6975(2) 0.0159(9) Uani 1 1 d . . . . .
C17 C 0.0564(4) 0.3613(3) 0.3995(3) 0.0159(10) Uani 1 1 d . . . . .
C11 C 0.1081(4) 0.4271(3) 0.4341(2) 0.0129(10) Uani 1 1 d . . . . .
C10 C 0.2730(4) 0.3991(3) 0.5393(3) 0.0167(10) Uani 1 1 d . . . . .
C19 C 0.3923(4) 0.2432(3) 0.6050(3) 0.0192(11) Uani 1 1 d . . . . .
C20 C 0.4037(4) 0.0977(3) 0.5877(3) 0.0163(10) Uani 1 1 d . . . . .
C12 C 0.0745(4) 0.5027(3) 0.4138(3) 0.0157(10) Uani 1 1 d . . . . .
C2 C 0.7126(4) 0.4268(3) 0.7433(3) 0.0150(10) Uani 1 1 d . . . . .
C1 C 0.5220(4) 0.3985(3) 0.6654(3) 0.0175(10) Uani 1 1 d . . . . .
C18 C 0.0996(4) 0.2822(3) 0.4212(3) 0.0232(11) Uani 1 1 d . . . . .
H18A H 0.180712 0.279832 0.414470 0.035 Uiso 1 1 calc GR . . . .
H18B H 0.060077 0.244313 0.385127 0.035 Uiso 1 1 calc GR . . . .
H18C H 0.086353 0.270750 0.478012 0.035 Uiso 1 1 calc GR . . . .
C8 C 0.7534(4) 0.5024(3) 0.7525(3) 0.0163(10) Uani 1 1 d . . . . .
C14 C -0.0202(4) 0.5108(3) 0.3593(3) 0.0189(11) Uani 1 1 d . . . . .
H14 H -0.047638 0.560868 0.345447 0.023 Uiso 1 1 calc R . . . .
C21 C 0.4987(4) 0.0608(3) 0.6253(3) 0.0165(10) Uani 1 1 d . . . . .
C26 C 0.3160(4) 0.0603(3) 0.5439(3) 0.0174(10) Uani 1 1 d . . . . .
C16 C -0.0365(4) 0.3731(3) 0.3439(3) 0.0214(11) Uani 1 1 d . . . . .
H16 H -0.073907 0.330015 0.318572 0.026 Uiso 1 1 calc R . . . .
C1S C 0.5513(4) 0.3263(3) 0.4548(3) 0.0227(11) Uani 1 1 d . . . . .
H1S H 0.508363 0.339591 0.502798 0.027 Uiso 1 1 calc R . . . .
C15 C -0.0755(4) 0.4467(3) 0.3246(3) 0.0218(11) Uani 1 1 d . . . . .
H15 H -0.140271 0.453332 0.287560 0.026 Uiso 1 1 calc R . . . .
C3 C 0.7655(4) 0.3621(3) 0.7783(3) 0.0212(11) Uani 1 1 d . . . . .
C25 C 0.3242(4) -0.0197(3) 0.5381(3) 0.0237(12) Uani 1 1 d . . . . .
H23 H 0.265883 -0.047470 0.508054 0.028 Uiso 1 1 calc R . . . .
C27 C 0.2161(4) 0.1034(3) 0.5030(3) 0.0257(12) Uani 1 1 d . . . . .
H22A H 0.182283 0.135795 0.543294 0.039 Uiso 1 1 calc GR . . . .
H22B H 0.159913 0.066444 0.479982 0.039 Uiso 1 1 calc GR . . . .
H22C H 0.241432 0.135757 0.459150 0.039 Uiso 1 1 calc GR . . . .
C9 C 0.6927(4) 0.5704(3) 0.7128(3) 0.0237(11) Uani 1 1 d . . . . .
H9A H 0.682764 0.562340 0.653585 0.036 Uiso 1 1 calc GR . . . .
H9B H 0.737143 0.617166 0.724449 0.036 Uiso 1 1 calc GR . . . .
H9C H 0.618680 0.575961 0.734396 0.036 Uiso 1 1 calc GR . . . .
C13 C 0.1382(4) 0.5708(3) 0.4497(3) 0.0189(10) Uani 1 1 d . . . . .
H13A H 0.135334 0.570691 0.509122 0.028 Uiso 1 1 calc GR . . . .
H13B H 0.104065 0.618239 0.427001 0.028 Uiso 1 1 calc GR . . . .
H13C H 0.216992 0.567850 0.436333 0.028 Uiso 1 1 calc GR . . . .
C4 C 0.7175(5) 0.2834(3) 0.7635(3) 0.0317(13) Uani 1 1 d . . . . .
H4A H 0.637482 0.283603 0.773759 0.048 Uiso 1 1 calc GR . . . .
H4B H 0.758136 0.246689 0.800350 0.048 Uiso 1 1 calc GR . . . .
H4C H 0.725534 0.268438 0.706777 0.048 Uiso 1 1 calc GR . . . .
C5 C 0.8656(4) 0.3753(4) 0.8262(3) 0.0308(13) Uani 1 1 d . . . . .
H5 H 0.904554 0.332935 0.851827 0.037 Uiso 1 1 calc R . . . .
C7 C 0.8554(4) 0.5111(3) 0.8005(3) 0.0229(11) Uani 1 1 d . . . . .
H7 H 0.887976 0.560820 0.807844 0.028 Uiso 1 1 calc R . . . .
C23 C 0.5022(4) -0.0193(3) 0.6175(3) 0.0219(11) Uani 1 1 d . . . . .
H25 H 0.565193 -0.046919 0.641835 0.026 Uiso 1 1 calc R . . . .
C22 C 0.5931(4) 0.1044(3) 0.6704(3) 0.0283(13) Uani 1 1 d . . . . .
H27A H 0.627667 0.139168 0.632657 0.042 Uiso 1 1 calc GR . . . .
H27B H 0.649909 0.068072 0.693735 0.042 Uiso 1 1 calc GR . . . .
H27C H 0.563314 0.134408 0.714419 0.042 Uiso 1 1 calc GR . . . .
C6 C 0.9093(4) 0.4480(4) 0.8374(3) 0.0306(14) Uani 1 1 d . . . . .
H6 H 0.977346 0.455059 0.870961 0.037 Uiso 1 1 calc R . . . .
C24 C 0.4148(4) -0.0592(3) 0.5747(3) 0.0243(12) Uani 1 1 d . . . . .
H24 H 0.417738 -0.113668 0.570754 0.029 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I2 I1 2.9993(4) . ?
I2 I3 2.8548(4) . ?
I1 Cu1 2.7545(6) . ?
Br3S C1S 1.958(5) . ?
Br1S C1S 1.916(5) . ?
Cu1 C10 1.945(5) . ?
Cu1 C19 1.968(5) . ?
Cu1 C1 1.935(5) . ?
Br2S C1S 1.900(5) . ?
N2 C11 1.412(5) . ?
N2 C10 1.147(6) . ?
N3 C19 1.144(6) . ?
N3 C20 1.406(6) . ?
N1 C2 1.415(6) . ?
N1 C1 1.152(6) . ?
C17 C11 1.397(7) . ?
C17 C18 1.501(7) . ?
C17 C16 1.392(6) . ?
C11 C12 1.406(6) . ?
C20 C21 1.398(6) . ?
C20 C26 1.381(6) . ?
C12 C14 1.389(6) . ?
C12 C13 1.500(6) . ?
C2 C8 1.405(7) . ?
C2 C3 1.390(7) . ?
C8 C9 1.507(7) . ?
C8 C7 1.401(6) . ?
C14 C15 1.393(7) . ?
C21 C23 1.399(7) . ?
C21 C22 1.500(7) . ?
C26 C25 1.398(7) . ?
C26 C27 1.516(7) . ?
C16 C15 1.388(7) . ?
C3 C4 1.494(7) . ?
C3 C5 1.392(7) . ?
C25 C24 1.374(7) . ?
C5 C6 1.373(8) . ?
C7 C6 1.386(8) . ?
C23 C24 1.393(7) . ?

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
I3 I2 I1 178.632(14) . . ?
Cu1 I1 I2 92.497(15) . . ?
C10 Cu1 I1 101.09(13) . . ?
C10 Cu1 C19 110.04(19) . . ?
C19 Cu1 I1 99.67(14) . . ?
C1 Cu1 I1 102.52(13) . . ?
C1 Cu1 C10 127.2(2) . . ?
C1 Cu1 C19 111.5(2) . . ?
C10 N2 C11 173.2(5) . . ?
C19 N3 C20 178.2(5) . . ?
C1 N1 C2 171.7(5) . . ?
C11 C17 C18 121.5(4) . . ?
C16 C17 C11 116.5(5) . . ?
C16 C17 C18 122.0(5) . . ?
C17 C11 N2 117.0(4) . . ?
C17 C11 C12 124.1(4) . . ?
C12 C11 N2 118.9(4) . . ?
N2 C10 Cu1 170.1(4) . . ?
N3 C19 Cu1 178.4(5) . . ?
C21 C20 N3 117.4(4) . . ?
C26 C20 N3 118.2(4) . . ?
C26 C20 C21 124.3(5) . . ?
C11 C12 C13 121.3(4) . . ?
C14 C12 C11 116.6(5) . . ?
C14 C12 C13 122.1(4) . . ?
C8 C2 N1 117.8(4) . . ?
C3 C2 N1 117.4(5) . . ?
C3 C2 C8 124.8(4) . . ?
N1 C1 Cu1 170.8(4) . . ?
C2 C8 C9 122.5(4) . . ?
C7 C8 C2 116.0(5) . . ?
C7 C8 C9 121.5(5) . . ?
C12 C14 C15 120.9(5) . . ?
C20 C21 C23 116.4(4) . . ?
C20 C21 C22 122.2(5) . . ?
C23 C21 C22 121.4(4) . . ?
C20 C26 C25 116.7(5) . . ?
C20 C26 C27 122.1(4) . . ?
C25 C26 C27 121.2(5) . . ?
C15 C16 C17 121.3(5) . . ?
Br1S C1S Br3S 111.6(2) . . ?
Br2S C1S Br3S 112.5(2) . . ?
Br2S C1S Br1S 113.0(3) . . ?
C16 C15 C14 120.4(4) . . ?
C2 C3 C4 121.2(4) . . ?
C2 C3 C5 116.0(5) . . ?
C5 C3 C4 122.7(5) . . ?
C24 C25 C26 121.5(5) . . ?
C6 C5 C3 121.6(5) . . ?
C6 C7 C8 120.6(5) . . ?
C24 C23 C21 121.0(5) . . ?
C5 C6 C7 120.9(5) . . ?
C25 C24 C23 120.0(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 1.487
_oxdiff_exptl_absorpt_empirical_full_min 0.749
