# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_2ver0-9841-11929_km_cuxi_ea
_database_code_depnum_ccdc_archive 'CCDC 2211053'
loop_
_audit_author_name
_audit_author_address
'Suslonov Vitalii'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2022-10-06 deposited with the CCDC.	2023-01-11 downloaded from the CCDC.
;
_audit_creation_date             2022-10-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_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         'C20 Cu I2'
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                   8.2477(2)
_cell_length_b                   16.9484(4)
_cell_length_c                   21.8622(5)
_cell_angle_alpha                105.864(2)
_cell_angle_beta                 92.8304(19)
_cell_angle_gamma                98.7447(19)
_cell_volume                     2892.12(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12341
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.9560
_cell_measurement_theta_min      2.9650
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.977
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51732
_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            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.924
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            31020
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.608
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -99.00  -74.00   1.0000   16.7600
omega____ theta____ kappa____ phi______ frames
    -      -25.4311 -178.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
  2 omega  -81.00    5.00   1.0000   16.7600
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -77.0000   60.0000 86

#__ type_ start__ end____ width___ exp.time_
  3 omega  -32.00    7.00   1.0000   16.7600
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -84.0000 -131.0000 39

#__ type_ start__ end____ width___ exp.time_
  4 omega  -94.00  -29.00   1.0000   16.7600
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -57.0000    0.0000 65

#__ type_ start__ end____ width___ exp.time_
  5 omega  -38.00   28.00   1.0000   16.7600
omega____ theta____ kappa____ phi______ frames
    -       26.3686  -57.0000 -150.0000 66

#__ type_ start__ end____ width___ exp.time_
  6 omega   -5.00   36.00   1.0000   16.7600
omega____ theta____ kappa____ phi______ frames
    -       26.3686   84.0000  -11.0000 41

#__ type_ start__ end____ width___ exp.time_
  7 omega  -25.00   68.00   1.0000   16.7600
omega____ theta____ kappa____ phi______ frames
    -       26.3686  -99.0000 -180.0000 93

#__ type_ start__ end____ width___ exp.time_
  8 omega    5.00   99.00   1.0000   16.7600
omega____ theta____ kappa____ phi______ frames
    -       26.3686    0.0000 -180.0000 94

#__ type_ start__ end____ width___ exp.time_
  9 omega  -88.00  -53.00   1.0000   16.7600
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -77.0000 -180.0000 35
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0782367000
_diffrn_orient_matrix_UB_12      0.0081281000
_diffrn_orient_matrix_UB_13      0.0094994000
_diffrn_orient_matrix_UB_21      -0.0159633000
_diffrn_orient_matrix_UB_22      0.0116653000
_diffrn_orient_matrix_UB_23      -0.0282019000
_diffrn_orient_matrix_UB_31      -0.0355675000
_diffrn_orient_matrix_UB_32      -0.0418173000
_diffrn_orient_matrix_UB_33      -0.0162034000
_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                11507
_reflns_number_total             13260
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         13260
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0274
_refine_ls_restrained_S_all      1.114
_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)+(0.0135P)²+1.4236P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0511
_refine_ls_wR_factor_ref         0.0540
_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:
 C23A(H23A), C15(H15), C13(H13), C22A(H22A), C15A(H15A), C5A(H5A), C22(H22),
 C24A(H24A), C14(H14), C23(H23), C6A(H6A), C24(H24), C4A(H4A), C13A(H13A),
 C6(H6), C14A(H14A), C4(H4), C5(H5)
2.b Idealised Me refined as rotating group:
 C26(H26D,H26E,H26F), C26A(H26A,H26B,H26C), C27A(H27A,H27B,H27C), C18(H18D,
 H18E,H18F), C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC), C27(H27D,H27E,H27F),
 C17(H17D,H17E,H17F), C18A(H18A,H18B,H18C), C17A(H17A,H17B,H17C), C9(H9A,H9B,
 H9C), C8(H8A,H8B,H8C)
;
_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
I2A I 0.86232(2) 0.70884(2) 0.44184(2) 0.01479(4) Uani 1 1 d . . . . .
I2 I 0.62067(2) 0.29318(2) 0.06849(2) 0.01504(5) Uani 1 1 d . . . . .
I1A I 0.83004(2) 0.83227(2) 0.36426(2) 0.01672(5) Uani 1 1 d . . . . .
I1 I 0.68801(3) 0.17390(2) 0.14474(2) 0.02040(5) Uani 1 1 d . . . . .
I3 I 0.57792(3) 0.40369(2) -0.00382(2) 0.02411(5) Uani 1 1 d . . . . .
I3A I 0.86965(3) 0.59628(2) 0.51462(2) 0.02609(5) Uani 1 1 d . . . . .
Cu1A Cu 0.49678(5) 0.80807(2) 0.36654(2) 0.01492(8) Uani 1 1 d . . . . .
Cu1 Cu 1.01855(5) 0.19906(2) 0.13510(2) 0.01562(8) Uani 1 1 d . . . . .
N3A N 0.4094(3) 0.97371(14) 0.35282(11) 0.0147(5) Uani 1 1 d . . . . .
N2 N 1.1598(3) 0.35099(14) 0.24985(11) 0.0162(5) Uani 1 1 d . . . . .
C19A C 0.4427(4) 0.91223(18) 0.35887(14) 0.0172(6) Uani 1 1 d . . . . .
N3 N 1.1068(3) 0.03021(15) 0.14003(11) 0.0161(5) Uani 1 1 d . . . . .
N1 N 1.0992(3) 0.22968(14) 0.00631(12) 0.0165(5) Uani 1 1 d . . . . .
N1A N 0.3373(3) 0.65342(14) 0.25770(11) 0.0164(5) Uani 1 1 d . . . . .
N2A N 0.3880(3) 0.78382(14) 0.49390(11) 0.0152(5) Uani 1 1 d . . . . .
C1 C 1.0582(4) 0.22037(18) 0.05386(14) 0.0179(6) Uani 1 1 d . . . . .
C3A C 0.3241(4) 0.52701(18) 0.17341(14) 0.0168(6) Uani 1 1 d . . . . .
C1A C 0.4068(4) 0.71232(18) 0.29565(14) 0.0190(7) Uani 1 1 d . . . . .
C25A C 0.4221(4) 1.06856(17) 0.28853(14) 0.0145(6) Uani 1 1 d . . . . .
C10A C 0.4403(4) 0.78883(17) 0.44689(14) 0.0173(6) Uani 1 1 d . . . . .
C21 C 1.0954(4) -0.07259(17) 0.19702(14) 0.0150(6) Uani 1 1 d . . . . .
C21A C 0.2808(4) 1.09457(17) 0.38765(13) 0.0142(6) Uani 1 1 d . . . . .
C25 C 1.2388(4) -0.08795(17) 0.09891(13) 0.0148(6) Uani 1 1 d . . . . .
C12 C 1.1545(4) 0.47418(17) 0.33591(13) 0.0153(6) Uani 1 1 d . . . . .
C19 C 1.0744(4) 0.09335(18) 0.13822(13) 0.0169(6) Uani 1 1 d . . . . .
C20A C 0.3697(4) 1.04733(16) 0.34303(13) 0.0134(6) Uani 1 1 d . . . . .
C10 C 1.1023(4) 0.29280(18) 0.20827(14) 0.0191(7) Uani 1 1 d . . . . .
C23A C 0.2906(4) 1.18911(17) 0.32266(14) 0.0165(6) Uani 1 1 d . . . . .
H23A H 0.2623 1.2383 0.3155 0.020 Uiso 1 1 calc R U . . .
C7 C 1.2457(4) 0.17069(19) -0.08215(15) 0.0223(7) Uani 1 1 d . . . . .
C20 C 1.1478(4) -0.04531(16) 0.14506(13) 0.0137(6) Uani 1 1 d . . . . .
C26 C 0.9950(4) -0.02364(18) 0.24405(15) 0.0213(7) Uani 1 1 d . . . . .
H26D H 0.8940 -0.0176 0.2215 0.032 Uiso 1 1 calc R U . . .
H26E H 1.0593 0.0316 0.2653 0.032 Uiso 1 1 calc R U . . .
H26F H 0.9663 -0.0530 0.2760 0.032 Uiso 1 1 calc R U . . .
C26A C 0.2254(4) 1.06622(18) 0.44363(14) 0.0196(7) Uani 1 1 d . . . . .
H26A H 0.3215 1.0600 0.4690 0.029 Uiso 1 1 calc R U . . .
H26B H 0.1508 1.0126 0.4283 0.029 Uiso 1 1 calc R U . . .
H26C H 0.1676 1.1075 0.4702 0.029 Uiso 1 1 calc R U . . .
C16 C 1.4166(4) 0.43585(17) 0.29878(14) 0.0170(6) Uani 1 1 d . . . . .
C11 C 1.2449(4) 0.42184(16) 0.29621(13) 0.0145(6) Uani 1 1 d . . . . .
C27A C 0.5189(4) 1.01465(18) 0.24351(14) 0.0193(7) Uani 1 1 d . . . . .
H27A H 0.4520 0.9594 0.2248 0.029 Uiso 1 1 calc R U . . .
H27B H 0.6193 1.0094 0.2669 0.029 Uiso 1 1 calc R U . . .
H27C H 0.5487 1.0400 0.2094 0.029 Uiso 1 1 calc R U . . .
C2A C 0.2422(4) 0.58247(16) 0.21441(13) 0.0145(6) Uani 1 1 d . . . . .
C7A C 0.0721(4) 0.57147(17) 0.21673(13) 0.0164(6) Uani 1 1 d . . . . .
C11A C 0.3150(4) 0.79480(17) 0.55168(13) 0.0154(6) Uani 1 1 d . . . . .
C15 C 1.4993(4) 0.50659(18) 0.34423(15) 0.0207(7) Uani 1 1 d . . . . .
H15 H 1.6163 0.5184 0.3478 0.025 Uiso 1 1 calc R U . . .
C13 C 1.2444(4) 0.54462(18) 0.38060(14) 0.0194(7) Uani 1 1 d . . . . .
H13 H 1.1877 0.5821 0.4086 0.023 Uiso 1 1 calc R U . . .
C22A C 0.2436(4) 1.16644(17) 0.37650(14) 0.0155(6) Uani 1 1 d . . . . .
H22A H 0.1850 1.2009 0.4061 0.019 Uiso 1 1 calc R U . . .
C3 C 1.1313(4) 0.29828(18) -0.07673(14) 0.0192(7) Uani 1 1 d . . . . .
C15A C 0.1668(4) 0.87647(19) 0.62801(14) 0.0200(7) Uani 1 1 d . . . . .
H15A H 0.1131 0.9230 0.6425 0.024 Uiso 1 1 calc R U . . .
C5A C 0.0568(4) 0.44388(18) 0.13228(15) 0.0200(7) Uani 1 1 d . . . . .
H5A H -0.0083 0.3956 0.1036 0.024 Uiso 1 1 calc R U . . .
C16A C 0.2373(4) 0.86453(17) 0.57059(14) 0.0155(6) Uani 1 1 d . . . . .
C12A C 0.3227(4) 0.73757(18) 0.58699(14) 0.0178(6) Uani 1 1 d . . . . .
C2 C 1.1599(4) 0.23314(18) -0.05191(14) 0.0179(6) Uani 1 1 d . . . . .
C22 C 1.1415(4) -0.14607(17) 0.20214(14) 0.0183(6) Uani 1 1 d . . . . .
H22 H 1.1107 -0.1665 0.2370 0.022 Uiso 1 1 calc R U . . .
C24A C 0.3785(4) 1.14051(17) 0.27927(14) 0.0158(6) Uani 1 1 d . . . . .
H24A H 0.4093 1.1569 0.2426 0.019 Uiso 1 1 calc R U . . .
C14 C 1.4138(4) 0.56063(18) 0.38474(15) 0.0213(7) Uani 1 1 d . . . . .
H14 H 1.4727 0.6089 0.4154 0.026 Uiso 1 1 calc R U . . .
C23 C 1.2318(4) -0.18997(18) 0.15720(15) 0.0196(7) Uani 1 1 d . . . . .
H23 H 1.2614 -0.2404 0.1614 0.023 Uiso 1 1 calc R U . . .
C6A C -0.0194(4) 0.50051(18) 0.17402(14) 0.0196(7) Uani 1 1 d . . . . .
H6A H -0.1361 0.4908 0.1735 0.024 Uiso 1 1 calc R U . . .
C24 C 1.2793(4) -0.16146(17) 0.10633(14) 0.0177(6) Uani 1 1 d . . . . .
H24 H 1.3409 -0.1927 0.0759 0.021 Uiso 1 1 calc R U . . .
C18 C 1.5057(4) 0.37641(19) 0.25408(16) 0.0262(7) Uani 1 1 d . . . . .
H18D H 1.4655 0.3703 0.2098 0.039 Uiso 1 1 calc R U . . .
H18E H 1.4854 0.3220 0.2625 0.039 Uiso 1 1 calc R U . . .
H18F H 1.6243 0.3982 0.2608 0.039 Uiso 1 1 calc R U . . .
C8A C 0.5084(4) 0.54279(19) 0.17432(15) 0.0237(7) Uani 1 1 d . . . . .
H8AA H 0.5582 0.5533 0.2181 0.036 Uiso 1 1 calc R U . . .
H8AB H 0.5430 0.5914 0.1590 0.036 Uiso 1 1 calc R U . . .
H8AC H 0.5443 0.4939 0.1465 0.036 Uiso 1 1 calc R U . . .
C4A C 0.2258(4) 0.45630(18) 0.13164(15) 0.0202(7) Uani 1 1 d . . . . .
H4A H 0.2759 0.4166 0.1026 0.024 Uiso 1 1 calc R U . . .
C9A C -0.0057(4) 0.63340(19) 0.26401(15) 0.0235(7) Uani 1 1 d . . . . .
H9AA H 0.0173 0.6877 0.2556 0.035 Uiso 1 1 calc R U . . .
H9AB H 0.0400 0.6384 0.3074 0.035 Uiso 1 1 calc R U . . .
H9AC H -0.1251 0.6144 0.2599 0.035 Uiso 1 1 calc R U . . .
C27 C 1.2896(4) -0.0545(2) 0.04438(14) 0.0238(7) Uani 1 1 d . . . . .
H27D H 1.3696 -0.0029 0.0609 0.036 Uiso 1 1 calc R U . . .
H27E H 1.1925 -0.0433 0.0227 0.036 Uiso 1 1 calc R U . . .
H27F H 1.3398 -0.0957 0.0140 0.036 Uiso 1 1 calc R U . . .
C13A C 0.2509(4) 0.75361(19) 0.64438(15) 0.0215(7) Uani 1 1 d . . . . .
H13A H 0.2551 0.7170 0.6702 0.026 Uiso 1 1 calc R U . . .
C6 C 1.3066(4) 0.1753(2) -0.13951(16) 0.0321(9) Uani 1 1 d . . . . .
H6 H 1.3659 0.1341 -0.1615 0.039 Uiso 1 1 calc R U . . .
C17 C 0.9696(4) 0.45556(19) 0.33146(15) 0.0222(7) Uani 1 1 d . . . . .
H17D H 0.9348 0.4061 0.3457 0.033 Uiso 1 1 calc R U . . .
H17E H 0.9249 0.4452 0.2871 0.033 Uiso 1 1 calc R U . . .
H17F H 0.9285 0.5032 0.3587 0.033 Uiso 1 1 calc R U . . .
C14A C 0.1734(4) 0.8218(2) 0.66457(15) 0.0233(7) Uani 1 1 d . . . . .
H14A H 0.1243 0.8312 0.7038 0.028 Uiso 1 1 calc R U . . .
C18A C 0.2327(4) 0.92304(18) 0.53039(15) 0.0210(7) Uani 1 1 d . . . . .
H18A H 0.1674 0.8938 0.4896 0.032 Uiso 1 1 calc R U . . .
H18B H 0.3451 0.9433 0.5224 0.032 Uiso 1 1 calc R U . . .
H18C H 0.1824 0.9703 0.5528 0.032 Uiso 1 1 calc R U . . .
C4 C 1.1948(4) 0.2989(2) -0.13415(16) 0.0278(8) Uani 1 1 d . . . . .
H4 H 1.1776 0.3419 -0.1527 0.033 Uiso 1 1 calc R U . . .
C17A C 0.4040(4) 0.66284(19) 0.56388(15) 0.0254(7) Uani 1 1 d . . . . .
H17A H 0.5062 0.6789 0.5459 0.038 Uiso 1 1 calc R U . . .
H17B H 0.3296 0.6198 0.5309 0.038 Uiso 1 1 calc R U . . .
H17C H 0.4295 0.6410 0.5997 0.038 Uiso 1 1 calc R U . . .
C9 C 1.2683(4) 0.1017(2) -0.05308(18) 0.0321(8) Uani 1 1 d . . . . .
H9A H 1.1608 0.0751 -0.0449 0.048 Uiso 1 1 calc R U . . .
H9B H 1.3389 0.1248 -0.0128 0.048 Uiso 1 1 calc R U . . .
H9C H 1.3201 0.0604 -0.0826 0.048 Uiso 1 1 calc R U . . .
C5 C 1.2818(4) 0.2394(2) -0.16507(16) 0.0341(9) Uani 1 1 d . . . . .
H5 H 1.3252 0.2421 -0.2040 0.041 Uiso 1 1 calc R U . . .
C8 C 1.0397(4) 0.3643(2) -0.04328(16) 0.0276(8) Uani 1 1 d . . . . .
H8A H 1.1128 0.4051 -0.0085 0.041 Uiso 1 1 calc R U . . .
H8B H 0.9449 0.3390 -0.0257 0.041 Uiso 1 1 calc R U . . .
H8C H 1.0011 0.3921 -0.0736 0.041 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I2A I1A 3.0640(3) . ?
I2A I3A 2.8036(3) . ?
I2 I1 3.0441(3) . ?
I2 I3 2.8098(3) . ?
I1A Cu1A 2.7217(4) . ?
I1 Cu1 2.7223(4) . ?
Cu1A C19A 1.933(3) . ?
Cu1A C1A 1.932(3) . ?
Cu1A C10A 1.938(3) . ?
Cu1 C1 1.940(3) . ?
Cu1 C19 1.934(3) . ?
Cu1 C10 1.931(3) . ?
N3A C19A 1.156(4) . ?
N3A C20A 1.405(3) . ?
N2 C10 1.161(4) . ?
N2 C11 1.403(3) . ?
N3 C19 1.152(4) . ?
N3 C20 1.403(4) . ?
N1 C1 1.152(4) . ?
N1 C2 1.403(4) . ?
N1A C1A 1.158(4) . ?
N1A C2A 1.405(4) . ?
N2A C10A 1.153(4) . ?
N2A C11A 1.405(4) . ?
C3A C2A 1.391(4) . ?
C3A C8A 1.501(4) . ?
C3A C4A 1.400(4) . ?
C25A C20A 1.405(4) . ?
C25A C27A 1.500(4) . ?
C25A C24A 1.385(4) . ?
C21 C20 1.402(4) . ?
C21 C26 1.502(4) . ?
C21 C22 1.387(4) . ?
C21A C20A 1.397(4) . ?
C21A C26A 1.499(4) . ?
C21A C22A 1.381(4) . ?
C25 C20 1.394(4) . ?
C25 C24 1.386(4) . ?
C25 C27 1.505(4) . ?
C12 C11 1.393(4) . ?
C12 C13 1.397(4) . ?
C12 C17 1.503(4) . ?
C23A H23A 0.9500 . ?
C23A C22A 1.389(4) . ?
C23A C24A 1.388(4) . ?
C7 C2 1.396(4) . ?
C7 C6 1.391(5) . ?
C7 C9 1.505(5) . ?
C26 H26D 0.9800 . ?
C26 H26E 0.9800 . ?
C26 H26F 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C16 C11 1.396(4) . ?
C16 C15 1.387(4) . ?
C16 C18 1.506(4) . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C2A C7A 1.393(4) . ?
C7A C6A 1.389(4) . ?
C7A C9A 1.503(4) . ?
C11A C16A 1.403(4) . ?
C11A C12A 1.401(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.391(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.376(4) . ?
C22A H22A 0.9500 . ?
C3 C2 1.401(4) . ?
C3 C4 1.386(4) . ?
C3 C8 1.490(4) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.387(4) . ?
C15A C14A 1.385(4) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.382(4) . ?
C5A C4A 1.379(4) . ?
C16A C18A 1.497(4) . ?
C12A C13A 1.391(4) . ?
C12A C17A 1.500(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(4) . ?
C24A H24A 0.9500 . ?
C14 H14 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.380(4) . ?
C6A H6A 0.9500 . ?
C24 H24 0.9500 . ?
C18 H18D 0.9800 . ?
C18 H18E 0.9800 . ?
C18 H18F 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C4A H4A 0.9500 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C27 H27D 0.9800 . ?
C27 H27E 0.9800 . ?
C27 H27F 0.9800 . ?
C13A H13A 0.9500 . ?
C13A C14A 1.383(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.386(5) . ?
C17 H17D 0.9800 . ?
C17 H17E 0.9800 . ?
C17 H17F 0.9800 . ?
C14A H14A 0.9500 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.373(5) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C5 H5 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 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
I3A I2A I1A 176.118(10) . . ?
I3 I2 I1 176.590(9) . . ?
Cu1A I1A I2A 91.362(10) . . ?
Cu1 I1 I2 93.967(10) . . ?
C19A Cu1A I1A 102.49(9) . . ?
C19A Cu1A C10A 111.74(12) . . ?
C1A Cu1A I1A 107.07(10) . . ?
C1A Cu1A C19A 114.55(12) . . ?
C1A Cu1A C10A 110.81(12) . . ?
C10A Cu1A I1A 109.68(9) . . ?
C1 Cu1 I1 109.01(9) . . ?
C19 Cu1 I1 101.77(9) . . ?
C19 Cu1 C1 111.76(12) . . ?
C10 Cu1 I1 103.38(10) . . ?
C10 Cu1 C1 113.78(12) . . ?
C10 Cu1 C19 115.83(12) . . ?
C19A N3A C20A 177.9(3) . . ?
C10 N2 C11 173.6(3) . . ?
N3A C19A Cu1A 178.5(3) . . ?
C19 N3 C20 177.6(3) . . ?
C1 N1 C2 173.0(3) . . ?
C1A N1A C2A 175.6(3) . . ?
C10A N2A C11A 167.4(3) . . ?
N1 C1 Cu1 171.9(3) . . ?
C2A C3A C8A 121.3(3) . . ?
C2A C3A C4A 116.6(3) . . ?
C4A C3A C8A 122.2(3) . . ?
N1A C1A Cu1A 171.6(3) . . ?
C20A C25A C27A 120.6(3) . . ?
C24A C25A C20A 116.4(3) . . ?
C24A C25A C27A 123.0(3) . . ?
N2A C10A Cu1A 169.8(3) . . ?
C20 C21 C26 120.8(3) . . ?
C22 C21 C20 116.4(3) . . ?
C22 C21 C26 122.8(3) . . ?
C20A C21A C26A 120.8(3) . . ?
C22A C21A C20A 116.8(3) . . ?
C22A C21A C26A 122.3(3) . . ?
C20 C25 C27 120.8(3) . . ?
C24 C25 C20 116.6(3) . . ?
C24 C25 C27 122.6(3) . . ?
C11 C12 C13 116.7(3) . . ?
C11 C12 C17 121.8(3) . . ?
C13 C12 C17 121.5(3) . . ?
N3 C19 Cu1 179.7(3) . . ?
N3A C20A C25A 117.5(3) . . ?
C21A C20A N3A 118.3(2) . . ?
C21A C20A C25A 124.2(3) . . ?
N2 C10 Cu1 175.6(3) . . ?
C22A C23A H23A 119.7 . . ?
C24A C23A H23A 119.7 . . ?
C24A C23A C22A 120.6(3) . . ?
C2 C7 C9 120.3(3) . . ?
C6 C7 C2 117.1(3) . . ?
C6 C7 C9 122.6(3) . . ?
C21 C20 N3 117.4(3) . . ?
C25 C20 N3 118.5(3) . . ?
C25 C20 C21 124.2(3) . . ?
C21 C26 H26D 109.5 . . ?
C21 C26 H26E 109.5 . . ?
C21 C26 H26F 109.5 . . ?
H26D C26 H26E 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
C21A C26A H26A 109.5 . . ?
C21A C26A H26B 109.5 . . ?
C21A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C11 C16 C18 121.0(3) . . ?
C15 C16 C11 116.7(3) . . ?
C15 C16 C18 122.3(3) . . ?
C12 C11 N2 118.8(3) . . ?
C12 C11 C16 124.1(3) . . ?
C16 C11 N2 117.2(3) . . ?
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 . . ?
C3A C2A N1A 118.1(3) . . ?
C3A C2A C7A 124.4(3) . . ?
C7A C2A N1A 117.5(3) . . ?
C2A C7A C9A 120.9(3) . . ?
C6A C7A C2A 116.6(3) . . ?
C6A C7A C9A 122.6(3) . . ?
C16A C11A N2A 116.4(3) . . ?
C12A C11A N2A 119.9(3) . . ?
C12A C11A C16A 123.7(3) . . ?
C16 C15 H15 119.4 . . ?
C16 C15 C14 121.1(3) . . ?
C14 C15 H15 119.4 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.1(3) . . ?
C14 C13 H13 119.5 . . ?
C21A C22A C23A 120.9(3) . . ?
C21A C22A H22A 119.5 . . ?
C23A C22A H22A 119.5 . . ?
C2 C3 C8 122.3(3) . . ?
C4 C3 C2 116.3(3) . . ?
C4 C3 C8 121.3(3) . . ?
C16A C15A H15A 119.4 . . ?
C14A C15A H15A 119.4 . . ?
C14A C15A C16A 121.2(3) . . ?
C6A C5A H5A 119.5 . . ?
C4A C5A H5A 119.5 . . ?
C4A C5A C6A 121.0(3) . . ?
C11A C16A C18A 121.0(3) . . ?
C15A C16A C11A 116.8(3) . . ?
C15A C16A C18A 122.2(3) . . ?
C11A C12A C17A 121.6(3) . . ?
C13A C12A C11A 116.5(3) . . ?
C13A C12A C17A 121.9(3) . . ?
C7 C2 N1 117.7(3) . . ?
C7 C2 C3 123.5(3) . . ?
C3 C2 N1 118.8(3) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 120.9(3) . . ?
C23 C22 H22 119.5 . . ?
C25A C24A C23A 121.0(3) . . ?
C25A C24A H24A 119.5 . . ?
C23A C24A H24A 119.5 . . ?
C15 C14 H14 119.8 . . ?
C13 C14 C15 120.4(3) . . ?
C13 C14 H14 119.8 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.8(3) . . ?
C24 C23 H23 119.6 . . ?
C7A C6A H6A 119.5 . . ?
C5A C6A C7A 120.9(3) . . ?
C5A C6A H6A 119.5 . . ?
C25 C24 H24 119.5 . . ?
C23 C24 C25 121.1(3) . . ?
C23 C24 H24 119.5 . . ?
C16 C18 H18D 109.5 . . ?
C16 C18 H18E 109.5 . . ?
C16 C18 H18F 109.5 . . ?
H18D C18 H18E 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
C3A C8A H8AA 109.5 . . ?
C3A C8A H8AB 109.5 . . ?
C3A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C3A C4A H4A 119.8 . . ?
C5A C4A C3A 120.5(3) . . ?
C5A C4A H4A 119.8 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 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 . . ?
C12A C13A H13A 119.3 . . ?
C14A C13A C12A 121.3(3) . . ?
C14A C13A H13A 119.3 . . ?
C7 C6 H6 119.6 . . ?
C5 C6 C7 120.9(3) . . ?
C5 C6 H6 119.6 . . ?
C12 C17 H17D 109.5 . . ?
C12 C17 H17E 109.5 . . ?
C12 C17 H17F 109.5 . . ?
H17D C17 H17E 109.5 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
C15A C14A H14A 119.8 . . ?
C13A C14A C15A 120.4(3) . . ?
C13A C14A H14A 119.8 . . ?
C16A C18A H18A 109.5 . . ?
C16A C18A H18B 109.5 . . ?
C16A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C3 C4 H4 118.9 . . ?
C5 C4 C3 122.1(3) . . ?
C5 C4 H4 118.9 . . ?
C12A C17A H17A 109.5 . . ?
C12A C17A H17B 109.5 . . ?
C12A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 H5 120.0 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1A C2A C7A C6A -179.3(3) . . . . ?
N1A C2A C7A C9A -0.1(4) . . . . ?
N2A C11A C16A C15A -179.2(3) . . . . ?
N2A C11A C16A C18A 0.5(4) . . . . ?
N2A C11A C12A C13A 178.6(3) . . . . ?
N2A C11A C12A C17A -1.5(4) . . . . ?
C3A C2A C7A C6A -1.1(4) . . . . ?
C3A C2A C7A C9A 178.1(3) . . . . ?
C10A N2A C11A C16A 6.1(14) . . . . ?
C10A N2A C11A C12A -173.8(12) . . . . ?
C21 C22 C23 C24 0.5(4) . . . . ?
C12 C13 C14 C15 0.0(5) . . . . ?
C20A C25A C24A C23A 1.2(4) . . . . ?
C20A C21A C22A C23A 1.1(4) . . . . ?
C7 C6 C5 C4 -0.7(5) . . . . ?
C20 C21 C22 C23 -1.2(4) . . . . ?
C20 C25 C24 C23 -0.2(4) . . . . ?
C26 C21 C20 N3 1.8(4) . . . . ?
C26 C21 C20 C25 -178.9(3) . . . . ?
C26 C21 C22 C23 178.9(3) . . . . ?
C26A C21A C20A N3A -1.6(4) . . . . ?
C26A C21A C20A C25A 178.3(3) . . . . ?
C26A C21A C22A C23A -177.2(3) . . . . ?
C16 C15 C14 C13 0.2(5) . . . . ?
C11 C12 C13 C14 -0.1(4) . . . . ?
C11 C16 C15 C14 -0.3(4) . . . . ?
C27A C25A C20A N3A -0.9(4) . . . . ?
C27A C25A C20A C21A 179.3(3) . . . . ?
C27A C25A C24A C23A -179.2(3) . . . . ?
C2A C3A C4A C5A -0.1(4) . . . . ?
C2A C7A C6A C5A 0.8(4) . . . . ?
C11A N2A C10A Cu1A -32(3) . . . . ?
C11A C12A C13A C14A 1.2(4) . . . . ?
C15 C16 C11 N2 179.2(3) . . . . ?
C15 C16 C11 C12 0.2(4) . . . . ?
C13 C12 C11 N2 -179.0(2) . . . . ?
C13 C12 C11 C16 0.0(4) . . . . ?
C22A C21A C20A N3A -179.9(3) . . . . ?
C22A C21A C20A C25A 0.0(4) . . . . ?
C22A C23A C24A C25A -0.2(4) . . . . ?
C3 C4 C5 C6 1.0(5) . . . . ?
C16A C11A C12A C13A -1.3(4) . . . . ?
C16A C11A C12A C17A 178.6(3) . . . . ?
C16A C15A C14A C13A 0.0(5) . . . . ?
C12A C11A C16A C15A 0.7(4) . . . . ?
C12A C11A C16A C18A -179.6(3) . . . . ?
C12A C13A C14A C15A -0.6(5) . . . . ?
C2 C7 C6 C5 -0.2(5) . . . . ?
C2 C3 C4 C5 -0.3(5) . . . . ?
C22 C21 C20 N3 -178.1(3) . . . . ?
C22 C21 C20 C25 1.2(4) . . . . ?
C22 C23 C24 C25 0.3(5) . . . . ?
C24A C25A C20A N3A 178.7(2) . . . . ?
C24A C25A C20A C21A -1.1(4) . . . . ?
C24A C23A C22A C21A -1.0(4) . . . . ?
C6A C5A C4A C3A -0.1(5) . . . . ?
C24 C25 C20 N3 178.8(3) . . . . ?
C24 C25 C20 C21 -0.5(4) . . . . ?
C18 C16 C11 N2 -0.8(4) . . . . ?
C18 C16 C11 C12 -179.8(3) . . . . ?
C18 C16 C15 C14 179.7(3) . . . . ?
C8A C3A C2A N1A -1.0(4) . . . . ?
C8A C3A C2A C7A -179.3(3) . . . . ?
C8A C3A C4A C5A 179.9(3) . . . . ?
C4A C3A C2A N1A 179.0(3) . . . . ?
C4A C3A C2A C7A 0.7(4) . . . . ?
C4A C5A C6A C7A -0.2(5) . . . . ?
C9A C7A C6A C5A -178.4(3) . . . . ?
C27 C25 C20 N3 -0.9(4) . . . . ?
C27 C25 C20 C21 179.7(3) . . . . ?
C27 C25 C24 C23 179.5(3) . . . . ?
C6 C7 C2 N1 -179.4(3) . . . . ?
C6 C7 C2 C3 0.8(4) . . . . ?
C17 C12 C11 N2 1.6(4) . . . . ?
C17 C12 C11 C16 -179.4(3) . . . . ?
C17 C12 C13 C14 179.3(3) . . . . ?
C14A C15A C16A C11A 0.0(4) . . . . ?
C14A C15A C16A C18A -179.7(3) . . . . ?
C4 C3 C2 N1 179.7(3) . . . . ?
C4 C3 C2 C7 -0.6(4) . . . . ?
C17A C12A C13A C14A -178.7(3) . . . . ?
C9 C7 C2 N1 1.0(4) . . . . ?
C9 C7 C2 C3 -178.7(3) . . . . ?
C9 C7 C6 C5 179.4(3) . . . . ?
C8 C3 C2 N1 0.4(4) . . . . ?
C8 C3 C2 C7 -179.8(3) . . . . ?
C8 C3 C4 C5 178.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT112_2ver0-9841-11929_km_cuxi_ea 
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         B         97 %Fit  
RESPONSE: Given cell is minimal.
;
_vrf_PLAT230_2ver0-9841-11929_km_cuxi_ea 
;
PROBLEM: Hirshfeld Test Diff for    I1       --I2       .        7.3 s.u.  
RESPONSE: This test is suitable for strongly covalent bonded atoms. 
In this case the interactions are weaker and ADP may not 
have equal amplitudes along the bond direction.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_18603_1b
_database_code_depnum_ccdc_archive 'CCDC 2211054'
loop_
_audit_author_name
_audit_author_address
'Suslonov Vitalii'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2022-10-04 deposited with the CCDC.	2023-01-11 downloaded from the CCDC.
;
_audit_creation_date             2021-09-24
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.01.05 svn.r3372 for Rigaku Oxford Diffraction, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H27 Cu I3 N3, I'
_chemical_formula_sum            'C27 H27 Cu I4 N3'
_chemical_formula_weight         964.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu1 I3 C19 H15 N1'
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                   7.4862(2)
_cell_length_b                   10.8376(4)
_cell_length_c                   20.8257(7)
_cell_angle_alpha                99.148(3)
_cell_angle_beta                 94.089(3)
_cell_angle_gamma                106.371(3)
_cell_volume                     1588.45(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8429
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.8930
_cell_measurement_theta_min      3.1400
_shelx_estimated_absorpt_T_max   0.838
_shelx_estimated_absorpt_T_min   0.609
_exptl_absorpt_coefficient_mu    4.594
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             902
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            16768
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         3.075
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3829
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  -3.00   1.00   63.00    --   -9.38 -77.00 120.00   27
  2  ω    -24.00   3.00   1.00   63.00    --   -9.38  77.00 150.00   27
  3  ω    -57.00   2.00   1.00   63.00    --   11.57 -57.00 -90.00   59
  4  ω    -14.00  45.00   1.00   63.00    --   11.57 -99.00-180.00   59
  5  ω    -17.00  83.00   1.00   63.00    --   11.57  57.00   0.00  100
  6  ω     16.00  43.00   1.00   63.00    --   11.57 -99.00-120.00   27
  7  ω    -12.00  14.00   1.00   63.00    --   11.57  38.00 -60.00   26
  8  ω    -34.00  -5.00   1.00   63.00    --   11.57 -77.00  30.00   29
  9  ω     34.00  83.00   1.00   63.00    --   11.57  57.00  60.00   49
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0217052000
_diffrn_orient_matrix_UB_12      0.0688086000
_diffrn_orient_matrix_UB_13      0.0099223000
_diffrn_orient_matrix_UB_21      0.0441380000
_diffrn_orient_matrix_UB_22      -0.0038861000
_diffrn_orient_matrix_UB_23      0.0305882000
_diffrn_orient_matrix_UB_31      0.0864949000
_diffrn_orient_matrix_UB_32      0.0085000000
_diffrn_orient_matrix_UB_33      -0.0131970000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5773
_reflns_number_total             7115
_reflns_odcompleteness_completeness 99.83
_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 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (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         1.189
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         7115
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0300
_refine_ls_restrained_S_all      1.068
_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)+(0.0265P)²+0.2961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0681
_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:
 C24(H24), C23(H23), C5(H5), C22(H22), C4(H4), C13(H13), C6(H6), C15(H15),
 C14(H14)
2.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C26(H26A,H26B,H26C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_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 1.14935(3) 0.74780(2) 0.31634(2) 0.01900(7) Uani 1 1 d . . . . .
I1 I 0.87495(4) 0.56250(3) 0.20281(2) 0.02182(7) Uani 1 1 d . . . . .
I4 I 0.61998(4) 0.52331(3) 0.05719(2) 0.02377(7) Uani 1 1 d . . . . .
I3 I 1.40921(4) 0.92155(3) 0.41888(2) 0.02614(8) Uani 1 1 d . . . . .
Cu1 Cu 0.54369(7) 0.59497(5) 0.25902(2) 0.02249(12) Uani 1 1 d . . . . .
N1 N 0.6865(4) 0.6000(3) 0.40189(16) 0.0198(7) Uani 1 1 d . . . . .
N3 N 0.2665(4) 0.3255(3) 0.19811(16) 0.0199(7) Uani 1 1 d . . . . .
N2 N 0.5403(4) 0.8396(3) 0.20215(16) 0.0207(7) Uani 1 1 d . . . . .
C1 C 0.6307(5) 0.6045(4) 0.3490(2) 0.0221(9) Uani 1 1 d . . . . .
C19 C 0.3641(6) 0.4290(4) 0.2201(2) 0.0225(9) Uani 1 1 d . . . . .
C10 C 0.5393(6) 0.7485(4) 0.2246(2) 0.0242(9) Uani 1 1 d . . . . .
C27 C 0.2584(6) 0.1389(4) 0.27961(19) 0.0257(9) Uani 1 1 d . . . . .
H27A H 0.3888 0.1896 0.2785 0.039 Uiso 1 1 calc GR . . . .
H27B H 0.2557 0.0594 0.2968 0.039 Uiso 1 1 calc GR . . . .
H27C H 0.1978 0.1918 0.3079 0.039 Uiso 1 1 calc GR . . . .
C2 C 0.7532(5) 0.5882(4) 0.46452(18) 0.0167(8) Uani 1 1 d . . . . .
C20 C 0.1576(5) 0.1963(4) 0.17242(19) 0.0178(8) Uani 1 1 d . . . . .
C12 C 0.6464(5) 1.0722(4) 0.21235(19) 0.0194(9) Uani 1 1 d . . . . .
C8 C 0.5963(6) 0.3455(4) 0.4304(2) 0.0267(10) Uani 1 1 d . . . . .
H8A H 0.4752 0.3572 0.4165 0.040 Uiso 1 1 calc GR . . . .
H8B H 0.5755 0.2670 0.4500 0.040 Uiso 1 1 calc GR . . . .
H8C H 0.6644 0.3358 0.3923 0.040 Uiso 1 1 calc GR . . . .
C25 C 0.1551(5) 0.1018(4) 0.21126(19) 0.0197(9) Uani 1 1 d . . . . .
C7 C 0.8595(5) 0.7013(4) 0.50789(19) 0.0194(9) Uani 1 1 d . . . . .
C24 C 0.0526(5) -0.0263(4) 0.1843(2) 0.0244(9) Uani 1 1 d . . . . .
H24 H 0.0492 -0.0937 0.2088 0.029 Uiso 1 1 calc R . . . .
C11 C 0.5448(5) 0.9503(4) 0.17527(19) 0.0181(8) Uani 1 1 d . . . . .
C21 C 0.0616(5) 0.1691(4) 0.10968(19) 0.0216(9) Uani 1 1 d . . . . .
C9 C 0.8996(6) 0.8338(4) 0.4896(2) 0.0267(10) Uani 1 1 d . . . . .
H9A H 0.9657 0.8349 0.4507 0.040 Uiso 1 1 calc GR . . . .
H9B H 0.9779 0.9000 0.5261 0.040 Uiso 1 1 calc GR . . . .
H9C H 0.7813 0.8532 0.4802 0.040 Uiso 1 1 calc GR . . . .
C26 C 0.0705(6) 0.2764(5) 0.0709(2) 0.0329(11) Uani 1 1 d . . . . .
H26A H 0.0035 0.3352 0.0911 0.049 Uiso 1 1 calc GR . . . .
H26B H 0.0119 0.2377 0.0258 0.049 Uiso 1 1 calc GR . . . .
H26C H 0.2018 0.3260 0.0704 0.049 Uiso 1 1 calc GR . . . .
C17 C 0.7401(6) 1.0852(5) 0.2805(2) 0.0286(10) Uani 1 1 d . . . . .
H17A H 0.6444 1.0633 0.3099 0.043 Uiso 1 1 calc GR . . . .
H17B H 0.8202 1.1754 0.2959 0.043 Uiso 1 1 calc GR . . . .
H17C H 0.8169 1.0253 0.2800 0.043 Uiso 1 1 calc GR . . . .
C23 C -0.0457(6) -0.0572(5) 0.1216(2) 0.0276(10) Uani 1 1 d . . . . .
H23 H -0.1166 -0.1452 0.1039 0.033 Uiso 1 1 calc R . . . .
C16 C 0.4505(5) 0.9328(4) 0.11287(19) 0.0229(9) Uani 1 1 d . . . . .
C5 C 0.8840(6) 0.5630(5) 0.5865(2) 0.0275(10) Uani 1 1 d . . . . .
H5 H 0.9297 0.5544 0.6288 0.033 Uiso 1 1 calc R . . . .
C3 C 0.7096(5) 0.4629(4) 0.48001(19) 0.0198(8) Uani 1 1 d . . . . .
C22 C -0.0405(5) 0.0393(4) 0.0853(2) 0.0247(10) Uani 1 1 d . . . . .
H22 H -0.1081 0.0166 0.0426 0.030 Uiso 1 1 calc R . . . .
C4 C 0.7768(6) 0.4533(4) 0.5420(2) 0.0244(9) Uani 1 1 d . . . . .
H4 H 0.7489 0.3699 0.5543 0.029 Uiso 1 1 calc R . . . .
C13 C 0.6549(6) 1.1804(4) 0.1838(2) 0.0267(10) Uani 1 1 d . . . . .
H13 H 0.7237 1.2649 0.2075 0.032 Uiso 1 1 calc R . . . .
C6 C 0.9242(5) 0.6848(4) 0.5690(2) 0.0243(9) Uani 1 1 d . . . . .
H6 H 0.9982 0.7593 0.5998 0.029 Uiso 1 1 calc R . . . .
C15 C 0.4647(6) 1.0460(5) 0.0873(2) 0.0317(11) Uani 1 1 d . . . . .
H15 H 0.4030 1.0389 0.0448 0.038 Uiso 1 1 calc R . . . .
C18 C 0.3408(7) 0.8000(5) 0.0759(2) 0.0396(13) Uani 1 1 d . . . . .
H18A H 0.4223 0.7432 0.0719 0.059 Uiso 1 1 calc GR . . . .
H18B H 0.2923 0.8071 0.0321 0.059 Uiso 1 1 calc GR . . . .
H18C H 0.2358 0.7626 0.0994 0.059 Uiso 1 1 calc GR . . . .
C14 C 0.5665(6) 1.1684(5) 0.1223(2) 0.0340(11) Uani 1 1 d . . . . .
H14 H 0.5750 1.2441 0.1037 0.041 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 3.0519(4) . ?
I2 I3 2.8204(4) . ?
I1 Cu1 2.9015(6) . ?
I4 I4 2.7662(5) 2_665 ?
Cu1 C1 1.917(4) . ?
Cu1 C19 1.928(4) . ?
Cu1 C10 1.921(5) . ?
N1 C1 1.163(5) . ?
N1 C2 1.401(5) . ?
N3 C19 1.152(5) . ?
N3 C20 1.403(5) . ?
N2 C10 1.156(5) . ?
N2 C11 1.396(5) . ?
C27 C25 1.507(5) . ?
C2 C7 1.395(5) . ?
C2 C3 1.400(6) . ?
C20 C25 1.400(6) . ?
C20 C21 1.391(5) . ?
C12 C11 1.395(5) . ?
C12 C17 1.504(6) . ?
C12 C13 1.385(6) . ?
C8 C3 1.501(5) . ?
C25 C24 1.387(6) . ?
C7 C9 1.498(6) . ?
C7 C6 1.386(6) . ?
C24 C23 1.394(6) . ?
C11 C16 1.392(5) . ?
C21 C26 1.507(6) . ?
C21 C22 1.390(6) . ?
C23 C22 1.379(6) . ?
C16 C15 1.394(6) . ?
C16 C18 1.493(6) . ?
C5 C4 1.386(6) . ?
C5 C6 1.382(6) . ?
C3 C4 1.381(6) . ?
C13 C14 1.368(6) . ?
C15 C14 1.384(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 178.504(12) . . ?
Cu1 I1 I2 94.402(13) . . ?
C1 Cu1 I1 98.01(12) . . ?
C1 Cu1 C19 113.04(17) . . ?
C1 Cu1 C10 121.88(17) . . ?
C19 Cu1 I1 100.05(12) . . ?
C10 Cu1 I1 96.18(12) . . ?
C10 Cu1 C19 119.31(17) . . ?
C1 N1 C2 177.3(4) . . ?
C19 N3 C20 176.2(4) . . ?
C10 N2 C11 179.1(4) . . ?
N1 C1 Cu1 174.0(3) . . ?
N3 C19 Cu1 174.9(3) . . ?
N2 C10 Cu1 177.6(4) . . ?
C7 C2 N1 118.5(4) . . ?
C7 C2 C3 123.6(4) . . ?
C3 C2 N1 117.9(3) . . ?
C25 C20 N3 117.7(3) . . ?
C21 C20 N3 118.4(4) . . ?
C21 C20 C25 123.9(4) . . ?
C11 C12 C17 121.4(4) . . ?
C13 C12 C11 116.9(4) . . ?
C13 C12 C17 121.8(4) . . ?
C20 C25 C27 121.0(4) . . ?
C24 C25 C27 121.8(4) . . ?
C24 C25 C20 117.1(4) . . ?
C2 C7 C9 121.8(4) . . ?
C6 C7 C2 116.5(4) . . ?
C6 C7 C9 121.7(4) . . ?
C25 C24 C23 120.6(4) . . ?
C12 C11 N2 117.8(3) . . ?
C16 C11 N2 118.3(4) . . ?
C16 C11 C12 123.9(4) . . ?
C20 C21 C26 120.9(4) . . ?
C22 C21 C20 116.6(4) . . ?
C22 C21 C26 122.5(4) . . ?
C22 C23 C24 120.4(4) . . ?
C11 C16 C15 116.1(4) . . ?
C11 C16 C18 121.5(4) . . ?
C15 C16 C18 122.3(4) . . ?
C6 C5 C4 119.7(4) . . ?
C2 C3 C8 120.5(4) . . ?
C4 C3 C2 117.0(4) . . ?
C4 C3 C8 122.5(4) . . ?
C23 C22 C21 121.4(4) . . ?
C3 C4 C5 121.4(4) . . ?
C14 C13 C12 121.6(4) . . ?
C5 C6 C7 121.8(4) . . ?
C14 C15 C16 121.6(4) . . ?
C13 C14 C15 119.9(4) . . ?

_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 1.340
_oxdiff_exptl_absorpt_empirical_full_min 0.834

# start Validation Reply Form
_vrf_PLAT230_18603_1b            
;
PROBLEM: Hirshfeld Test Diff for    I1       --I4       .       12.5 s.u.  
RESPONSE: This test is suitable for strongly covalent bonded atoms. 
In this case the interactions are weaker and ADP may not 
have equal amplitudes along the bond direction.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_9841-11929_km_cuxi_i
_database_code_depnum_ccdc_archive 'CCDC 2211055'
loop_
_audit_author_name
_audit_author_address
'Suslonov Vitalii'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2022-10-04 deposited with the CCDC.	2023-01-11 downloaded from the CCDC.
;
_audit_creation_date             2021-09-24
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.01.05 svn.r3372 for Rigaku Oxford Diffraction, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I5, 0.5(C54 H54 Cu2 N6)'
_chemical_formula_sum            'C27 H27 Cu I5 N3'
_chemical_formula_weight         1091.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu C20 I2'
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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   20.6771(6)
_cell_length_b                   6.84507(19)
_cell_length_c                   25.8808(9)
_cell_angle_alpha                90
_cell_angle_beta                 114.426(4)
_cell_angle_gamma                90
_cell_volume                     3335.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6298
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.6660
_cell_measurement_theta_min      3.1510
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.303
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53869
_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            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.174
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            14047
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         3.163
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -90.00  -34.00   1.0000   19.5600
omega____ theta____ kappa____ phi______ frames
    -      -22.4241  -38.0000  -90.0000 56

#__ type_ start__ end____ width___ exp.time_
  2 omega  -93.00   -1.00   1.0000   19.5600
omega____ theta____ kappa____ phi______ frames
    -      -22.4241  -77.0000    0.0000 92

#__ type_ start__ end____ width___ exp.time_
  3 omega  -10.00   19.00   1.0000   19.5600
omega____ theta____ kappa____ phi______ frames
    -      -22.4241   57.0000   60.0000 29

#__ type_ start__ end____ width___ exp.time_
  4 omega  -47.00   49.00   1.0000   19.5600
omega____ theta____ kappa____ phi______ frames
    -      -22.4241   38.0000  -90.0000 96

#__ type_ start__ end____ width___ exp.time_
  5 omega  -41.00    6.00   1.0000   19.5600
omega____ theta____ kappa____ phi______ frames
    -      -22.4241  -75.0000 -113.0000 47

#__ type_ start__ end____ width___ exp.time_
  6 omega  -72.00    8.00   1.0000   19.5600
omega____ theta____ kappa____ phi______ frames
    -      -22.4241  -77.0000   90.0000 80

#__ type_ start__ end____ width___ exp.time_
  7 omega  -22.00    6.00   1.0000   19.5600
omega____ theta____ kappa____ phi______ frames
    -       23.3616  -99.0000 -180.0000 28
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0083628000
_diffrn_orient_matrix_UB_12      0.0671995000
_diffrn_orient_matrix_UB_13      -0.0227103000
_diffrn_orient_matrix_UB_21      0.0051730000
_diffrn_orient_matrix_UB_22      -0.0744573000
_diffrn_orient_matrix_UB_23      -0.0169838000
_diffrn_orient_matrix_UB_31      -0.0363695000
_diffrn_orient_matrix_UB_32      -0.0260521000
_diffrn_orient_matrix_UB_33      -0.0100850000
_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                3908
_reflns_number_total             4126
_reflns_odcompleteness_completeness 99.78
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.113
_refine_diff_density_min         -1.452
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.358
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         4126
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.358
_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)+(0.0073P)²+24.6449P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0612
_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. Others
 Fixed Sof: H8A(0.5) H8B(0.5) H8C(0.5) H9A(0.5) H9B(0.5) H9C(0.5) H26A(0.5)
 H26B(0.5) H26C(0.5) H27A(0.5) H27B(0.5) H27C(0.5) H17A(0.5) H17B(0.5)
 H17C(0.5) H18A(0.5) H18B(0.5) H18C(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C5(H5), C23(H23), C13(H13), C6(H6), C24(H24), C15(H15), C14(H14),
 C4(H4)
3.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_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
I4 I 0.49170(2) 0.5000 0.15354(2) 0.01750(9) Uani 1 2 d S T P . .
I2 I 0.49568(2) 0.5000 0.34962(2) 0.01979(9) Uani 1 2 d S T P . .
I1 I 0.39813(2) 0.5000 0.22168(2) 0.02009(9) Uani 1 2 d S T P . .
I5 I 0.57618(2) 0.5000 0.09327(2) 0.02716(11) Uani 1 2 d S T P . .
I3 I 0.58037(2) 0.5000 0.46608(2) 0.02929(11) Uani 1 2 d S T P . .
Cu1 Cu 0.40325(5) 1.0000 0.21979(3) 0.0431(3) Uani 1 2 d S T P . .
C2 C 0.3086(3) 1.0000 0.3466(3) 0.0168(12) Uani 1 2 d S T P . .
N1 N 0.3335(3) 1.0000 0.3038(2) 0.0197(11) Uani 1 2 d S T P . .
C8 C 0.1846(4) 1.0000 0.2693(3) 0.039(2) Uani 1 2 d S T P . .
H8A H 0.1378 0.9552 0.2655 0.059 Uiso 0.5 1 calc GR . . A -1
H8B H 0.2023 0.9121 0.2482 0.059 Uiso 0.5 1 calc GR . . A -1
H8C H 0.1805 1.1327 0.2540 0.059 Uiso 0.5 1 calc GR . . A -1
N3 N 0.3406(3) 1.0000 0.0900(2) 0.0150(10) Uani 1 2 d S T P . .
N2 N 0.5667(3) 1.0000 0.2755(2) 0.0196(11) Uani 1 2 d S T P . .
C22 C 0.3535(3) 1.0000 -0.0467(3) 0.0159(12) Uani 1 2 d S T P . .
H22 H 0.3885 1.0000 -0.0615 0.019 Uiso 1 2 calc RS T P . .
C5 C 0.2609(4) 1.0000 0.4304(4) 0.0381(19) Uani 1 2 d S T P . .
H5 H 0.2445 1.0000 0.4598 0.046 Uiso 1 2 calc RS T P . .
C25 C 0.2475(3) 1.0000 -0.0047(2) 0.0134(11) Uani 1 2 d S T P . .
C12 C 0.6770(3) 1.0000 0.3598(3) 0.0223(13) Uani 1 2 d S T P . .
C3 C 0.2345(3) 1.0000 0.3301(3) 0.0276(15) Uani 1 2 d S T P . .
C20 C 0.3209(3) 1.0000 0.0314(2) 0.0125(11) Uani 1 2 d S T P . .
C16 C 0.6752(4) 1.0000 0.2634(3) 0.0252(14) Uani 1 2 d S T P . .
C23 C 0.2818(3) 1.0000 -0.0837(3) 0.0195(13) Uani 1 2 d S T P . .
H23 H 0.2683 1.0000 -0.1236 0.023 Uiso 1 2 calc RS T P . .
C9 C 0.4364(4) 1.0000 0.4177(3) 0.0325(16) Uani 1 2 d S T P . .
H9A H 0.4455 1.0721 0.3887 0.049 Uiso 0.5 1 calc GR . . B -1
H9B H 0.4531 0.8651 0.4194 0.049 Uiso 0.5 1 calc GR . . B -1
H9C H 0.4618 1.0628 0.4547 0.049 Uiso 0.5 1 calc GR . . B -1
C26 C 0.4513(3) 1.0000 0.0512(3) 0.0228(14) Uani 1 2 d S T P . .
H26A H 0.4575 0.9368 0.0869 0.034 Uiso 0.5 1 calc GR . . C -1
H26B H 0.4686 1.1349 0.0587 0.034 Uiso 0.5 1 calc GR . . C -1
H26C H 0.4784 0.9283 0.0339 0.034 Uiso 0.5 1 calc GR . . C -1
C11 C 0.6420(3) 1.0000 0.3005(2) 0.0165(12) Uani 1 2 d S T P . .
C21 C 0.3741(3) 1.0000 0.0114(3) 0.0171(12) Uani 1 2 d S T P . .
C13 C 0.7510(4) 1.0000 0.3815(3) 0.0305(16) Uani 1 2 d S T P . .
H13 H 0.7778 1.0000 0.4214 0.037 Uiso 1 2 calc RS T P . .
C27 C 0.1931(3) 1.0000 0.0189(3) 0.0168(12) Uani 1 2 d S T P . .
H27A H 0.1464 1.0296 -0.0114 0.025 Uiso 0.5 1 calc GR . . D -1
H27B H 0.2052 1.0993 0.0487 0.025 Uiso 0.5 1 calc GR . . D -1
H27C H 0.1917 0.8712 0.0349 0.025 Uiso 0.5 1 calc GR . . D -1
C6 C 0.3325(4) 1.0000 0.4439(3) 0.0311(16) Uani 1 2 d S T P . .
H6 H 0.3648 1.0000 0.4827 0.037 Uiso 1 2 calc RS T P . .
C10 C 0.5061(3) 1.0000 0.2555(3) 0.0253(14) Uani 1 2 d S T P . .
C19 C 0.3606(3) 1.0000 0.1386(3) 0.0237(14) Uani 1 2 d S T P . .
C24 C 0.2296(3) 1.0000 -0.0624(3) 0.0174(12) Uani 1 2 d S T P . .
H24 H 0.1809 1.0000 -0.0882 0.021 Uiso 1 2 calc RS T P . .
C15 C 0.7494(4) 1.0000 0.2882(3) 0.0309(16) Uani 1 2 d S T P . .
H15 H 0.7748 1.0000 0.2648 0.037 Uiso 1 2 calc RS T P . .
C7 C 0.3589(3) 1.0000 0.4031(3) 0.0198(13) Uani 1 2 d S T P . .
C14 C 0.7860(4) 1.0000 0.3462(4) 0.0370(19) Uani 1 2 d S T P . .
H14 H 0.8364 1.0000 0.3624 0.044 Uiso 1 2 calc RS T P . .
C1 C 0.3570(3) 1.0000 0.2705(2) 0.0225(13) Uani 1 2 d S T P . .
C17 C 0.6375(4) 1.0000 0.3960(3) 0.0311(16) Uani 1 2 d S T P . .
H17A H 0.6679 0.9477 0.4335 0.047 Uiso 0.5 1 calc GR . . E -1
H17B H 0.5950 0.9184 0.3785 0.047 Uiso 0.5 1 calc GR . . E -1
H17C H 0.6235 1.1339 0.4000 0.047 Uiso 0.5 1 calc GR . . E -1
C18 C 0.6335(4) 1.0000 0.1997(3) 0.0334(17) Uani 1 2 d S T P . .
H18A H 0.5938 1.0922 0.1894 0.050 Uiso 0.5 1 calc GR . . F -1
H18B H 0.6150 0.8685 0.1870 0.050 Uiso 0.5 1 calc GR . . F -1
H18C H 0.6645 1.0393 0.1814 0.050 Uiso 0.5 1 calc GR . . F -1
C4 C 0.2124(4) 1.0000 0.3740(4) 0.0341(18) Uani 1 2 d S T P . .
H4 H 0.1630 1.0000 0.3652 0.041 Uiso 1 2 calc RS T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I4 I1 3.1104(5) . ?
I4 I5 2.7818(6) . ?
I2 I1 3.0835(6) . ?
I2 I3 2.7904(6) . ?
Cu1 C10 1.936(7) . ?
Cu1 C19 1.914(7) . ?
Cu1 C1 1.918(6) . ?
C2 N1 1.402(8) . ?
C2 C3 1.409(8) . ?
C2 C7 1.401(8) . ?
N1 C1 1.150(8) . ?
C8 C3 1.482(10) . ?
N3 C20 1.398(7) . ?
N3 C19 1.149(8) . ?
N2 C11 1.417(7) . ?
N2 C10 1.142(8) . ?
C22 C23 1.393(8) . ?
C22 C21 1.381(8) . ?
C5 C6 1.374(11) . ?
C5 C4 1.389(12) . ?
C25 C20 1.416(8) . ?
C25 C27 1.486(8) . ?
C25 C24 1.382(8) . ?
C12 C11 1.399(8) . ?
C12 C13 1.394(9) . ?
C12 C17 1.475(9) . ?
C3 C4 1.390(10) . ?
C20 C21 1.399(8) . ?
C16 C11 1.393(9) . ?
C16 C15 1.397(10) . ?
C16 C18 1.512(10) . ?
C23 C24 1.400(8) . ?
C9 C7 1.487(9) . ?
C26 C21 1.500(8) . ?
C13 C14 1.380(11) . ?
C6 C7 1.373(9) . ?
C15 C14 1.374(11) . ?

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
I5 I4 I1 179.620(19) . . ?
I3 I2 I1 178.295(19) . . ?
I2 I1 I4 108.953(15) . . ?
C19 Cu1 C10 116.1(3) . . ?
C19 Cu1 C1 128.2(3) . . ?
C1 Cu1 C10 115.7(3) . . ?
N1 C2 C3 117.9(6) . . ?
C7 C2 N1 117.8(5) . . ?
C7 C2 C3 124.2(6) . . ?
C1 N1 C2 177.1(6) . . ?
C19 N3 C20 176.3(6) . . ?
C10 N2 C11 179.8(6) . . ?
C21 C22 C23 120.8(5) . . ?
C6 C5 C4 120.0(7) . . ?
C20 C25 C27 121.0(5) . . ?
C24 C25 C20 116.6(5) . . ?
C24 C25 C27 122.3(5) . . ?
C11 C12 C17 121.7(6) . . ?
C13 C12 C11 115.2(6) . . ?
C13 C12 C17 123.1(6) . . ?
C2 C3 C8 121.0(7) . . ?
C4 C3 C2 115.8(6) . . ?
C4 C3 C8 123.2(7) . . ?
N3 C20 C25 118.0(5) . . ?
N3 C20 C21 118.8(5) . . ?
C21 C20 C25 123.2(5) . . ?
C11 C16 C15 116.4(7) . . ?
C11 C16 C18 122.0(6) . . ?
C15 C16 C18 121.6(6) . . ?
C22 C23 C24 120.2(6) . . ?
C12 C11 N2 118.3(5) . . ?
C16 C11 N2 116.5(5) . . ?
C16 C11 C12 125.3(6) . . ?
C22 C21 C20 117.8(5) . . ?
C22 C21 C26 120.7(5) . . ?
C20 C21 C26 121.5(5) . . ?
C14 C13 C12 121.4(7) . . ?
C7 C6 C5 122.4(7) . . ?
N2 C10 Cu1 178.7(6) . . ?
N3 C19 Cu1 174.3(5) . . ?
C25 C24 C23 121.4(5) . . ?
C14 C15 C16 120.3(7) . . ?
C2 C7 C9 121.5(6) . . ?
C6 C7 C2 116.2(6) . . ?
C6 C7 C9 122.3(6) . . ?
C15 C14 C13 121.4(6) . . ?
N1 C1 Cu1 175.5(6) . . ?
C5 C4 C3 121.4(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT230_9841-11929_km_cuxi_i 
;
PROBLEM: Hirshfeld Test Diff for    I1       --I2       .        9.0 s.u.  
RESPONSE: This test is suitable for strongly covalent bonded atoms. 
In this case the interactions are weaker and ADP may not 
have equal amplitudes along the bond direction.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_k001
_database_code_depnum_ccdc_archive 'CCDC 2211056'
loop_
_audit_author_name
_audit_author_address
'Suslonov Vitalii'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2022-10-04 deposited with the CCDC.	2023-01-11 downloaded from the CCDC.
;
_audit_creation_date             2021-09-28
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.01.05 svn.r3372 for Rigaku Oxford Diffraction, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H27 Cu I N3'
_chemical_formula_sum            'C27 H27 Cu I N3'
_chemical_formula_weight         583.95
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu Cl C20'
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                   10.4150(2)
_cell_length_b                   21.6264(5)
_cell_length_c                   22.6885(5)
_cell_angle_alpha                92.433(2)
_cell_angle_beta                 95.552(2)
_cell_angle_gamma                95.644(2)
_cell_volume                     5054.73(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    16719
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.6910
_cell_measurement_theta_min      2.9140
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.104
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78478
_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            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            49870
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.593
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -20.00   10.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.2678  -99.0000   90.0000 30

#__ type_ start__ end____ width___ exp.time_
  2 omega  -14.00   17.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.2678  -99.0000  -90.0000 31

#__ type_ start__ end____ width___ exp.time_
  3 omega  -24.00    5.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.2678  -99.0000 -150.0000 29

#__ type_ start__ end____ width___ exp.time_
  4 omega  -25.00    0.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.2678  -99.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
  5 omega    2.00   86.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616   57.0000 -150.0000 84

#__ type_ start__ end____ width___ exp.time_
  6 omega   37.00   96.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616   38.0000  120.0000 59

#__ type_ start__ end____ width___ exp.time_
  7 omega   42.00   98.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616  178.0000    0.0000 56

#__ type_ start__ end____ width___ exp.time_
  8 omega    3.00   92.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616   57.0000   60.0000 89

#__ type_ start__ end____ width___ exp.time_
  9 omega  -41.00   43.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616  -38.0000  -60.0000 84
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0216353000
_diffrn_orient_matrix_UB_12      -0.0009178000
_diffrn_orient_matrix_UB_13      -0.0306738000
_diffrn_orient_matrix_UB_21      0.0401460000
_diffrn_orient_matrix_UB_22      -0.0238749000
_diffrn_orient_matrix_UB_23      -0.0053476000
_diffrn_orient_matrix_UB_31      -0.0515011000
_diffrn_orient_matrix_UB_32      -0.0227674000
_diffrn_orient_matrix_UB_33      0.0044525000
_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                19497
_reflns_number_total             23213
_reflns_odcompleteness_completeness 99.91
_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    ?
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1177
_refine_ls_number_reflns         23213
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0301
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0217P)²+2.0692P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0672
_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:
 C5(H5), C4(H4), C6(H6), C13(H13), C14(H14), C15(H15), C22(H22), C23(H23),
 C24(H24), C022(H022), C15B(H15B), C4B(H4B), C5B(H5B), C22B(H22B), C23B(H23B),
 C6B(H6B), C13B(H13B), C14B(H14B), C23A(H23A), C22A(H22A), C4A(H4A), C5A(H5A),
 C24A(H24A), C13A(H13A), C6A(H6A), C14A(H14A), C15A(H15A), C15C(H15C), C5C(H5C),
  C13C(H13C), C4C(H4C), C6C(H6C), C14C(H14C), C22C(H22C), C23C(H23C), C24C(H24C)
2.b Idealised Me refined as rotating group:
 C26(H26J,H26K,H26L), C27(H27G,H27H,H27I), C8(H8A,H8B,H8C), C9(H9B,H9A,H9C),
 C17(H17J,H17K,H17L), C18(H18J,H18K,H18L), C25B(H25A,H25B,H25C), C17B(H17A,H17B,
 H17C), C26B(H26A,H26B,H26C), C9B(H9BA,H9BB,H9BC), C8B(H8BA,H8BB,H8BC),
 C18B(H18A,H18B,H18C), C9A(H9AA,H9AB,H9AC), C27A(H27D,H27E,H27F), C18A(H18G,
 H18H,H18I), C26A(H26G,H26H,H26I), C17A(H17G,H17H,H17I), C8A(H8AA,H8AB,H8AC),
 C26C(H26D,H26E,H26F), C9C(H9CA,H9CB,H9CC), C18C(H18D,H18E,H18F), C17C(H17D,
 H17E,H17F), C8C(H8CA,H8CB,H8CC), C27C(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.43677(2) 0.86546(2) 0.89317(2) 0.01923(4) Uani 1 1 d . . . . .
Cu1 Cu 0.65215(3) 0.84374(2) 0.84207(2) 0.01898(7) Uani 1 1 d . . . . .
N2 N 0.6583(2) 0.70525(11) 0.86776(10) 0.0221(5) Uani 1 1 d . . . . .
N1 N 0.8305(2) 0.95593(10) 0.90098(9) 0.0159(4) Uani 1 1 d . . . . .
N3 N 0.5724(2) 0.83718(11) 0.70727(10) 0.0194(5) Uani 1 1 d . . . . .
C19 C 0.6027(2) 0.84405(14) 0.75749(12) 0.0218(6) Uani 1 1 d . . . . .
C26 C 0.5121(3) 0.71135(13) 0.66761(14) 0.0279(7) Uani 1 1 d . . . . .
H26J H 0.5994 0.7119 0.6883 0.042 Uiso 1 1 calc GR . . . .
H26K H 0.4887 0.6714 0.6452 0.042 Uiso 1 1 calc GR . . . .
H26L H 0.4499 0.7169 0.6966 0.042 Uiso 1 1 calc GR . . . .
C27 C 0.5638(3) 0.94114(13) 0.63558(16) 0.0338(8) Uani 1 1 d . . . . .
H27G H 0.4983 0.9504 0.6620 0.051 Uiso 1 1 calc GR . . . .
H27H H 0.5627 0.9699 0.6034 0.051 Uiso 1 1 calc GR . . . .
H27I H 0.6497 0.9459 0.6581 0.051 Uiso 1 1 calc GR . . . .
C3 C 1.0101(2) 1.03586(12) 0.91870(11) 0.0179(6) Uani 1 1 d . . . . .
C7 C 0.8164(2) 1.03817(12) 0.97353(11) 0.0176(5) Uani 1 1 d . . . . .
C12 C 0.6180(3) 0.63607(19) 0.94487(13) 0.0348(8) Uani 1 1 d . . . . .
C5 C 0.9938(3) 1.11949(13) 0.99081(12) 0.0244(6) Uani 1 1 d . . . . .
H5 H 1.0310 1.1572 1.0112 0.029 Uiso 1 1 calc R . . . .
C1 C 0.7719(2) 0.91142(13) 0.87823(11) 0.0190(6) Uani 1 1 d . . . . .
C4 C 1.0612(3) 1.09096(13) 0.94958(12) 0.0223(6) Uani 1 1 d . . . . .
H4 H 1.1443 1.1095 0.9422 0.027 Uiso 1 1 calc R . . . .
C6 C 0.8726(3) 1.09365(13) 1.00266(12) 0.0217(6) Uani 1 1 d . . . . .
H6 H 0.8274 1.1140 1.0309 0.026 Uiso 1 1 calc R . . . .
C25 C 0.5344(2) 0.87570(13) 0.61010(12) 0.0187(6) Uani 1 1 d . . . . .
C8 C 1.0816(3) 1.00433(13) 0.87397(12) 0.0229(6) Uani 1 1 d . . . . .
H8A H 1.0834 0.9604 0.8825 0.034 Uiso 1 1 calc GR . . . .
H8B H 1.1706 1.0244 0.8759 0.034 Uiso 1 1 calc GR . . . .
H8C H 1.0376 1.0076 0.8342 0.034 Uiso 1 1 calc GR . . . .
C13 C 0.5920(3) 0.5757(2) 0.96104(15) 0.0482(12) Uani 1 1 d . . . . .
H13 H 0.5791 0.5683 1.0011 0.058 Uiso 1 1 calc R . . . .
C11 C 0.6342(2) 0.64390(14) 0.88483(12) 0.0200(6) Uani 1 1 d . . . . .
C14 C 0.5844(3) 0.52592(18) 0.92075(17) 0.0442(10) Uani 1 1 d . . . . .
H14 H 0.5668 0.4849 0.9333 0.053 Uiso 1 1 calc R . . . .
C10 C 0.6692(3) 0.75767(14) 0.85934(13) 0.0254(6) Uani 1 1 d . . . . .
C15 C 0.6022(2) 0.53509(14) 0.86218(14) 0.0290(7) Uani 1 1 d . . . . .
H15 H 0.5982 0.5002 0.8349 0.035 Uiso 1 1 calc R . . . .
C22 C 0.4789(2) 0.75235(14) 0.56490(12) 0.0224(6) Uani 1 1 d . . . . .
H22 H 0.4599 0.7109 0.5486 0.027 Uiso 1 1 calc R . . . .
C9 C 0.6862(2) 1.00818(13) 0.98579(12) 0.0227(6) Uani 1 1 d . . . . .
H9B H 0.6506 1.0339 1.0155 0.034 Uiso 1 1 calc GR . . . .
H9A H 0.6956 0.9668 1.0007 0.034 Uiso 1 1 calc GR . . . .
H9C H 0.6274 1.0042 0.9491 0.034 Uiso 1 1 calc GR . . . .
C16 C 0.6258(2) 0.59488(13) 0.84269(12) 0.0179(6) Uani 1 1 d . . . . .
C17 C 0.6283(3) 0.6915(2) 0.98748(14) 0.0560(12) Uani 1 1 d . . . . .
H17J H 0.7186 0.7101 0.9936 0.084 Uiso 1 1 calc GR . . . .
H17K H 0.5999 0.6786 1.0254 0.084 Uiso 1 1 calc GR . . . .
H17L H 0.5731 0.7222 0.9713 0.084 Uiso 1 1 calc GR . . . .
C23 C 0.4756(3) 0.80168(16) 0.52790(12) 0.0287(7) Uani 1 1 d . . . . .
H23 H 0.4551 0.7935 0.4864 0.034 Uiso 1 1 calc R . . . .
C18 C 0.6400(3) 0.60485(13) 0.77861(11) 0.0222(6) Uani 1 1 d . . . . .
H18J H 0.5568 0.6138 0.7586 0.033 Uiso 1 1 calc GR . . . .
H18K H 0.6671 0.5672 0.7599 0.033 Uiso 1 1 calc GR . . . .
H18L H 0.7055 0.6400 0.7754 0.033 Uiso 1 1 calc GR . . . .
C2 C 0.8870(2) 1.01107(12) 0.93148(11) 0.0156(5) Uani 1 1 d . . . . .
C24 C 0.5016(2) 0.86209(15) 0.55010(13) 0.0249(7) Uani 1 1 d . . . . .
H24 H 0.4969 0.8951 0.5239 0.030 Uiso 1 1 calc R . . . .
C20 C 0.5381(2) 0.82514(12) 0.64645(11) 0.0143(5) Uani 1 1 d . . . . .
C21 C 0.5099(2) 0.76327(12) 0.62569(11) 0.0169(5) Uani 1 1 d . . . . .
I1B I -0.11433(2) 0.37736(2) 0.87444(2) 0.01666(4) Uani 1 1 d . . . . .
Cu1B Cu 0.00387(3) 0.27840(2) 0.91201(2) 0.01414(7) Uani 1 1 d . . . . .
N2B N 0.25354(19) 0.26462(10) 0.85236(9) 0.0152(4) Uani 1 1 d . . . . .
N1B N 0.02060(19) 0.31155(10) 1.04639(9) 0.0141(4) Uani 1 1 d . . . . .
N3B N -0.2154(2) 0.17445(10) 0.87186(9) 0.0169(5) Uani 1 1 d . . . . .
C022 C -0.4376(3) 0.03712(13) 0.81969(13) 0.0243(6) Uani 1 1 d . . . . .
H022 H -0.4434 0.0019 0.7928 0.029 Uiso 1 1 calc R . . . .
C25B C -0.4161(3) 0.19609(14) 0.94206(12) 0.0291(7) Uani 1 1 d . . . . .
H25A H -0.3424 0.1945 0.9721 0.044 Uiso 1 1 calc GR . . . .
H25B H -0.4962 0.1958 0.9615 0.044 Uiso 1 1 calc GR . . . .
H25C H -0.4037 0.2343 0.9206 0.044 Uiso 1 1 calc GR . . . .
C10B C 0.1632(2) 0.27252(12) 0.87602(11) 0.0165(5) Uani 1 1 d . . . . .
C17B C 0.4818(3) 0.35270(13) 0.85635(13) 0.0247(6) Uani 1 1 d . . . . .
H17A H 0.3964 0.3673 0.8592 0.037 Uiso 1 1 calc GR . . . .
H17B H 0.5365 0.3836 0.8371 0.037 Uiso 1 1 calc GR . . . .
H17C H 0.5225 0.3468 0.8962 0.037 Uiso 1 1 calc GR . . . .
C2B C 0.0223(2) 0.33901(12) 1.10364(11) 0.0141(5) Uani 1 1 d . . . . .
C12B C 0.4665(2) 0.29183(12) 0.82043(11) 0.0166(5) Uani 1 1 d . . . . .
C26B C -0.2195(3) 0.07365(14) 0.78586(12) 0.0269(6) Uani 1 1 d . . . . .
H26A H -0.2240 0.1032 0.7543 0.040 Uiso 1 1 calc GR . . . .
H26B H -0.2270 0.0311 0.7682 0.040 Uiso 1 1 calc GR . . . .
H26C H -0.1364 0.0823 0.8104 0.040 Uiso 1 1 calc GR . . . .
C9B C -0.0331(3) 0.23173(13) 1.14024(12) 0.0226(6) Uani 1 1 d . . . . .
H9BA H 0.0443 0.2134 1.1294 0.034 Uiso 1 1 calc GR . . . .
H9BB H -0.1032 0.2228 1.1081 0.034 Uiso 1 1 calc GR . . . .
H9BC H -0.0603 0.2139 1.1766 0.034 Uiso 1 1 calc GR . . . .
C3B C 0.0465(2) 0.40368(12) 1.10982(11) 0.0144(5) Uani 1 1 d . . . . .
C11B C 0.3542(2) 0.24983(12) 0.81877(11) 0.0148(5) Uani 1 1 d . . . . .
C15B C 0.4352(2) 0.17982(13) 0.75111(11) 0.0195(6) Uani 1 1 d . . . . .
H15B H 0.4261 0.1422 0.7272 0.023 Uiso 1 1 calc R . . . .
C21B C -0.4252(3) 0.14077(12) 0.89939(11) 0.0190(6) Uani 1 1 d . . . . .
C4B C 0.0457(2) 0.43107(13) 1.16684(11) 0.0175(5) Uani 1 1 d . . . . .
H4B H 0.0619 0.4750 1.1731 0.021 Uiso 1 1 calc R . . . .
C8B C 0.0705(2) 0.44175(12) 1.05734(11) 0.0184(6) Uani 1 1 d . . . . .
H8BA H 0.1507 0.4314 1.0417 0.028 Uiso 1 1 calc GR . . . .
H8BB H 0.0788 0.4861 1.0696 0.028 Uiso 1 1 calc GR . . . .
H8BC H -0.0023 0.4326 1.0265 0.028 Uiso 1 1 calc GR . . . .
C19B C -0.1292(2) 0.21161(12) 0.88483(11) 0.0174(5) Uani 1 1 d . . . . .
C20B C -0.3256(2) 0.13082(12) 0.86426(11) 0.0159(5) Uani 1 1 d . . . . .
C5B C 0.0217(2) 0.39494(13) 1.21409(11) 0.0188(6) Uani 1 1 d . . . . .
H5B H 0.0212 0.4143 1.2524 0.023 Uiso 1 1 calc R . . . .
C22B C -0.5320(3) 0.09582(14) 0.89290(13) 0.0274(7) Uani 1 1 d . . . . .
H22B H -0.6025 0.1006 0.9157 0.033 Uiso 1 1 calc R . . . .
C23B C -0.5373(3) 0.04462(14) 0.85414(13) 0.0278(7) Uani 1 1 d . . . . .
H23B H -0.6104 0.0143 0.8512 0.033 Uiso 1 1 calc R . . . .
C24B C -0.3283(2) 0.08031(12) 0.82360(11) 0.0174(5) Uani 1 1 d . . . . .
C6B C -0.0017(2) 0.33075(13) 1.20615(11) 0.0180(6) Uani 1 1 d . . . . .
H6B H -0.0174 0.3067 1.2393 0.022 Uiso 1 1 calc R . . . .
C13B C 0.5633(2) 0.27511(13) 0.78674(11) 0.0195(6) Uani 1 1 d . . . . .
H13B H 0.6416 0.3018 0.7874 0.023 Uiso 1 1 calc R . . . .
C14B C 0.5473(3) 0.22038(13) 0.75235(11) 0.0210(6) Uani 1 1 d . . . . .
H14B H 0.6142 0.2102 0.7291 0.025 Uiso 1 1 calc R . . . .
C1B C 0.0178(2) 0.29594(12) 0.99705(11) 0.0160(5) Uani 1 1 d . . . . .
C7B C -0.0026(2) 0.30082(12) 1.15044(11) 0.0156(5) Uani 1 1 d . . . . .
C16B C 0.3359(2) 0.19389(12) 0.78470(11) 0.0164(5) Uani 1 1 d . . . . .
C18B C 0.2135(3) 0.15049(13) 0.78472(12) 0.0228(6) Uani 1 1 d . . . . .
H18A H 0.2084 0.1344 0.8243 0.034 Uiso 1 1 calc GR . . . .
H18B H 0.2143 0.1158 0.7556 0.034 Uiso 1 1 calc GR . . . .
H18C H 0.1381 0.1731 0.7743 0.034 Uiso 1 1 calc GR . . . .
I1A I 0.15095(2) 0.62904(2) 0.63483(2) 0.01617(4) Uani 1 1 d . . . . .
Cu1A Cu 0.25676(3) 0.52675(2) 0.67094(2) 0.01374(7) Uani 1 1 d . . . . .
N1A N 0.28201(19) 0.56290(10) 0.80504(9) 0.0144(4) Uani 1 1 d . . . . .
N2A N 0.50833(19) 0.51201(10) 0.61240(9) 0.0145(4) Uani 1 1 d . . . . .
N3A N 0.0273(2) 0.42831(10) 0.62960(9) 0.0181(5) Uani 1 1 d . . . . .
C9A C 0.2309(3) 0.48505(13) 0.89949(12) 0.0224(6) Uani 1 1 d . . . . .
H9AA H 0.1526 0.4754 0.8718 0.034 Uiso 1 1 calc GR . . . .
H9AB H 0.2172 0.4667 0.9374 0.034 Uiso 1 1 calc GR . . . .
H9AC H 0.3041 0.4678 0.8830 0.034 Uiso 1 1 calc GR . . . .
C19A C 0.1169(2) 0.46359(12) 0.64310(12) 0.0185(6) Uani 1 1 d . . . . .
C27A C -0.1679(3) 0.44680(14) 0.70448(12) 0.0284(7) Uani 1 1 d . . . . .
H27D H -0.1004 0.4396 0.7358 0.043 Uiso 1 1 calc GR . . . .
H27E H -0.2503 0.4493 0.7215 0.043 Uiso 1 1 calc GR . . . .
H27F H -0.1435 0.4859 0.6862 0.043 Uiso 1 1 calc GR . . . .
C18A C 0.7422(3) 0.59533(13) 0.62389(13) 0.0239(6) Uani 1 1 d . . . . .
H18G H 0.6980 0.6283 0.6048 0.036 Uiso 1 1 calc GR . . . .
H18H H 0.8350 0.6090 0.6320 0.036 Uiso 1 1 calc GR . . . .
H18I H 0.7058 0.5863 0.6612 0.036 Uiso 1 1 calc GR . . . .
C23A C -0.3013(3) 0.30205(13) 0.60916(14) 0.0274(7) Uani 1 1 d . . . . .
H23A H -0.3759 0.2726 0.6052 0.033 Uiso 1 1 calc R . . . .
C26A C 0.0136(3) 0.33121(14) 0.53781(12) 0.0257(6) Uani 1 1 d . . . . .
H26G H -0.0025 0.3553 0.5027 0.039 Uiso 1 1 calc GR . . . .
H26H H 0.0146 0.2873 0.5256 0.039 Uiso 1 1 calc GR . . . .
H26I H 0.0976 0.3469 0.5592 0.039 Uiso 1 1 calc GR . . . .
C17A C 0.4599(2) 0.40327(13) 0.53767(12) 0.0203(6) Uani 1 1 d . . . . .
H17G H 0.4552 0.3830 0.5753 0.030 Uiso 1 1 calc GR . . . .
H17H H 0.4566 0.3715 0.5053 0.030 Uiso 1 1 calc GR . . . .
H17I H 0.3865 0.4280 0.5308 0.030 Uiso 1 1 calc GR . . . .
C2A C 0.2850(2) 0.59119(12) 0.86177(11) 0.0143(5) Uani 1 1 d . . . . .
C21A C -0.0925(2) 0.33771(12) 0.57791(12) 0.0188(6) Uani 1 1 d . . . . .
C22A C -0.2030(3) 0.29534(12) 0.57298(13) 0.0225(6) Uani 1 1 d . . . . .
H22A H -0.2112 0.2614 0.5445 0.027 Uiso 1 1 calc R . . . .
C25A C -0.1827(3) 0.39429(12) 0.65845(12) 0.0200(6) Uani 1 1 d . . . . .
C3A C 0.3104(2) 0.65614(12) 0.86736(11) 0.0147(5) Uani 1 1 d . . . . .
C7A C 0.2596(2) 0.55396(13) 0.90908(11) 0.0160(5) Uani 1 1 d . . . . .
C16A C 0.7235(2) 0.53781(12) 0.58356(11) 0.0154(5) Uani 1 1 d . . . . .
C8A C 0.3362(2) 0.69317(12) 0.81435(11) 0.0176(5) Uani 1 1 d . . . . .
H8AA H 0.4179 0.6831 0.8000 0.026 Uiso 1 1 calc GR . . . .
H8AB H 0.3425 0.7377 0.8256 0.026 Uiso 1 1 calc GR . . . .
H8AC H 0.2651 0.6829 0.7829 0.026 Uiso 1 1 calc GR . . . .
C4A C 0.3093(2) 0.68426(13) 0.92380(11) 0.0171(5) Uani 1 1 d . . . . .
H4A H 0.3260 0.7282 0.9295 0.021 Uiso 1 1 calc R . . . .
C10A C 0.4168(2) 0.51954(12) 0.63575(11) 0.0174(5) Uani 1 1 d . . . . .
C20A C -0.0853(2) 0.38611(11) 0.62137(11) 0.0155(5) Uani 1 1 d . . . . .
C11A C 0.6082(2) 0.49808(12) 0.57840(11) 0.0134(5) Uani 1 1 d . . . . .
C5A C 0.2839(2) 0.64872(13) 0.97162(11) 0.0193(6) Uani 1 1 d . . . . .
H5A H 0.2828 0.6686 1.0097 0.023 Uiso 1 1 calc R . . . .
C12A C 0.5850(2) 0.44512(12) 0.54008(11) 0.0147(5) Uani 1 1 d . . . . .
C24A C -0.2916(3) 0.35094(13) 0.65062(13) 0.0243(6) Uani 1 1 d . . . . .
H24A H -0.3608 0.3552 0.6744 0.029 Uiso 1 1 calc R . . . .
C13A C 0.6828(2) 0.43283(12) 0.50468(11) 0.0172(5) Uani 1 1 d . . . . .
H13A H 0.6702 0.3977 0.4774 0.021 Uiso 1 1 calc R . . . .
C6A C 0.2602(2) 0.58458(13) 0.96431(11) 0.0187(6) Uani 1 1 d . . . . .
H6A H 0.2440 0.5610 0.9977 0.022 Uiso 1 1 calc R . . . .
C14A C 0.7980(2) 0.47139(12) 0.50892(11) 0.0175(5) Uani 1 1 d . . . . .
H14A H 0.8637 0.4624 0.4845 0.021 Uiso 1 1 calc R . . . .
C15A C 0.8185(2) 0.52280(12) 0.54821(11) 0.0171(5) Uani 1 1 d . . . . .
H15A H 0.8988 0.5482 0.5511 0.020 Uiso 1 1 calc R . . . .
C1A C 0.2755(2) 0.54452(12) 0.75608(11) 0.0147(5) Uani 1 1 d . . . . .
I1C I -0.35434(2) 0.11781(2) 0.61721(2) 0.01701(4) Uani 1 1 d . . . . .
Cu1C Cu -0.12913(3) 0.08995(2) 0.57981(2) 0.01662(7) Uani 1 1 d . . . . .
N2C N -0.18562(19) 0.07727(10) 0.44315(10) 0.0176(5) Uani 1 1 d . . . . .
N1C N 0.05476(19) 0.20009(10) 0.63972(9) 0.0162(5) Uani 1 1 d . . . . .
N3C N -0.1105(2) -0.04401(10) 0.61898(10) 0.0173(5) Uani 1 1 d . . . . .
C26C C -0.1823(3) -0.12136(17) 0.51584(13) 0.0344(8) Uani 1 1 d . . . . .
H26D H -0.2401 -0.0884 0.5184 0.052 Uiso 1 1 calc GR . . . .
H26E H -0.2228 -0.1545 0.4873 0.052 Uiso 1 1 calc GR . . . .
H26F H -0.0998 -0.1040 0.5028 0.052 Uiso 1 1 calc GR . . . .
C15C C -0.2790(3) 0.01823(14) 0.28967(12) 0.0241(6) Uani 1 1 d . . . . .
H15C H -0.2993 -0.0200 0.2670 0.029 Uiso 1 1 calc R . . . .
C2C C 0.1176(2) 0.25401(11) 0.67107(11) 0.0136(5) Uani 1 1 d . . . . .
C5C C 0.2335(3) 0.36069(12) 0.73016(12) 0.0215(6) Uani 1 1 d . . . . .
H5C H 0.2734 0.3982 0.7502 0.026 Uiso 1 1 calc R . . . .
C9C C -0.0776(2) 0.25281(13) 0.72967(12) 0.0217(6) Uani 1 1 d . . . . .
H9CA H -0.0683 0.2121 0.7461 0.033 Uiso 1 1 calc GR . . . .
H9CB H -0.1385 0.2477 0.6936 0.033 Uiso 1 1 calc GR . . . .
H9CC H -0.1107 0.2801 0.7590 0.033 Uiso 1 1 calc GR . . . .
C18C C -0.2474(3) -0.04178(12) 0.38207(12) 0.0231(6) Uani 1 1 d . . . . .
H18D H -0.1673 -0.0413 0.4087 0.035 Uiso 1 1 calc GR . . . .
H18E H -0.2533 -0.0770 0.3529 0.035 Uiso 1 1 calc GR . . . .
H18F H -0.3222 -0.0460 0.4052 0.035 Uiso 1 1 calc GR . . . .
C13C C -0.2524(2) 0.12968(14) 0.29318(13) 0.0251(7) Uani 1 1 d . . . . .
H13C H -0.2550 0.1672 0.2730 0.030 Uiso 1 1 calc R . . . .
C16C C -0.2463(2) 0.01791(13) 0.35051(12) 0.0176(5) Uani 1 1 d . . . . .
C17C C -0.1854(3) 0.19265(13) 0.38992(15) 0.0303(7) Uani 1 1 d . . . . .
H17D H -0.2485 0.1964 0.4189 0.045 Uiso 1 1 calc GR . . . .
H17E H -0.1881 0.2273 0.3636 0.045 Uiso 1 1 calc GR . . . .
H17F H -0.0983 0.1936 0.4108 0.045 Uiso 1 1 calc GR . . . .
C12C C -0.2180(2) 0.13250(13) 0.35417(13) 0.0207(6) Uani 1 1 d . . . . .
C1C C -0.0085(2) 0.15812(12) 0.61567(11) 0.0165(5) Uani 1 1 d . . . . .
C4C C 0.2967(3) 0.33151(13) 0.68763(11) 0.0199(6) Uani 1 1 d . . . . .
H4C H 0.3799 0.3489 0.6793 0.024 Uiso 1 1 calc R . . . .
C25C C -0.1012(2) -0.12924(13) 0.68339(12) 0.0181(6) Uani 1 1 d . . . . .
C10C C -0.1615(2) 0.08299(12) 0.49400(12) 0.0192(6) Uani 1 1 d . . . . .
C6C C 0.1129(3) 0.33605(12) 0.74382(11) 0.0196(6) Uani 1 1 d . . . . .
H6C H 0.0709 0.3567 0.7732 0.023 Uiso 1 1 calc R . . . .
C21C C -0.1577(2) -0.14761(14) 0.57593(12) 0.0219(6) Uani 1 1 d . . . . .
C7C C 0.0526(2) 0.28127(12) 0.71482(11) 0.0154(5) Uani 1 1 d . . . . .
C14C C -0.2825(3) 0.07409(15) 0.26173(13) 0.0286(7) Uani 1 1 d . . . . .
H14C H -0.3060 0.0736 0.2202 0.034 Uiso 1 1 calc R . . . .
C8C C 0.3072(3) 0.24505(14) 0.61073(12) 0.0255(6) Uani 1 1 d . . . . .
H8CA H 0.3094 0.2011 0.6194 0.038 Uiso 1 1 calc GR . . . .
H8CB H 0.3960 0.2648 0.6108 0.038 Uiso 1 1 calc GR . . . .
H8CC H 0.2597 0.2481 0.5717 0.038 Uiso 1 1 calc GR . . . .
C3C C 0.2404(2) 0.27729(12) 0.65710(11) 0.0170(5) Uani 1 1 d . . . . .
C20C C -0.1225(2) -0.10831(12) 0.62645(12) 0.0164(5) Uani 1 1 d . . . . .
C27C C -0.0670(3) -0.08501(14) 0.73626(12) 0.0250(6) Uani 1 1 d . . . . .
H27A H 0.0030 -0.0538 0.7282 0.037 Uiso 1 1 calc GR . . . .
H27B H -0.0384 -0.1080 0.7706 0.037 Uiso 1 1 calc GR . . . .
H27C H -0.1433 -0.0643 0.7446 0.037 Uiso 1 1 calc GR . . . .
C22C C -0.1697(3) -0.21093(14) 0.58391(14) 0.0287(7) Uani 1 1 d . . . . .
H22C H -0.1940 -0.2393 0.5507 0.034 Uiso 1 1 calc R . . . .
C23C C -0.1467(3) -0.23338(13) 0.63983(15) 0.0297(7) Uani 1 1 d . . . . .
H23C H -0.1539 -0.2770 0.6444 0.036 Uiso 1 1 calc R . . . .
C24C C -0.1138(2) -0.19342(13) 0.68845(14) 0.0241(6) Uani 1 1 d . . . . .
H24C H -0.0993 -0.2098 0.7264 0.029 Uiso 1 1 calc R . . . .
C11C C -0.2168(2) 0.07552(12) 0.38123(11) 0.0156(5) Uani 1 1 d . . . . .
C19C C -0.1089(2) 0.00742(13) 0.60763(12) 0.0205(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.6946(4) . ?
Cu1 C19 1.939(3) . ?
Cu1 C1 1.926(3) . ?
Cu1 C10 1.940(3) . ?
N2 C11 1.404(4) . ?
N2 C10 1.154(4) . ?
N1 C1 1.161(3) . ?
N1 C2 1.400(3) . ?
N3 C19 1.152(3) . ?
N3 C20 1.399(3) . ?
C26 H26J 0.9800 . ?
C26 H26K 0.9800 . ?
C26 H26L 0.9800 . ?
C26 C21 1.502(3) . ?
C27 H27G 0.9800 . ?
C27 H27H 0.9800 . ?
C27 H27I 0.9800 . ?
C27 C25 1.497(4) . ?
C3 C4 1.388(4) . ?
C3 C8 1.495(4) . ?
C3 C2 1.403(3) . ?
C7 C6 1.392(4) . ?
C7 C9 1.501(3) . ?
C7 C2 1.402(4) . ?
C12 C13 1.380(5) . ?
C12 C11 1.404(4) . ?
C12 C17 1.497(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.383(4) . ?
C5 C6 1.384(4) . ?
C4 H4 0.9500 . ?
C6 H6 0.9500 . ?
C25 C24 1.383(4) . ?
C25 C20 1.399(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.373(6) . ?
C11 C16 1.388(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(4) . ?
C22 C21 1.390(4) . ?
C9 H9B 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9C 0.9800 . ?
C16 C18 1.498(4) . ?
C17 H17J 0.9800 . ?
C17 H17K 0.9800 . ?
C17 H17L 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.372(4) . ?
C18 H18J 0.9800 . ?
C18 H18K 0.9800 . ?
C18 H18L 0.9800 . ?
C24 H24 0.9500 . ?
C20 C21 1.393(4) . ?
I1B Cu1B 2.7004(4) . ?
Cu1B C10B 1.932(3) . ?
Cu1B C19B 1.937(3) . ?
Cu1B C1B 1.939(3) . ?
N2B C10B 1.151(3) . ?
N2B C11B 1.408(3) . ?
N1B C2B 1.403(3) . ?
N1B C1B 1.152(3) . ?
N3B C19B 1.151(3) . ?
N3B C20B 1.404(3) . ?
C022 H022 0.9500 . ?
C022 C23B 1.377(4) . ?
C022 C24B 1.393(3) . ?
C25B H25A 0.9800 . ?
C25B H25B 0.9800 . ?
C25B H25C 0.9800 . ?
C25B C21B 1.496(4) . ?
C17B H17A 0.9800 . ?
C17B H17B 0.9800 . ?
C17B H17C 0.9800 . ?
C17B C12B 1.505(4) . ?
C2B C3B 1.395(4) . ?
C2B C7B 1.401(3) . ?
C12B C11B 1.405(3) . ?
C12B C13B 1.389(4) . ?
C26B H26A 0.9800 . ?
C26B H26B 0.9800 . ?
C26B H26C 0.9800 . ?
C26B C24B 1.499(4) . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C9B C7B 1.500(4) . ?
C3B C4B 1.401(3) . ?
C3B C8B 1.503(3) . ?
C11B C16B 1.394(4) . ?
C15B H15B 0.9500 . ?
C15B C14B 1.387(4) . ?
C15B C16B 1.392(3) . ?
C21B C20B 1.396(4) . ?
C21B C22B 1.395(4) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.381(4) . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C20B C24B 1.396(4) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.387(4) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.378(4) . ?
C23B H23B 0.9500 . ?
C6B H6B 0.9500 . ?
C6B C7B 1.394(4) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.377(4) . ?
C14B H14B 0.9500 . ?
C16B C18B 1.507(3) . ?
C18B H18A 0.9800 . ?
C18B H18B 0.9800 . ?
C18B H18C 0.9800 . ?
I1A Cu1A 2.6902(4) . ?
Cu1A C19A 1.935(3) . ?
Cu1A C10A 1.934(3) . ?
Cu1A C1A 1.941(3) . ?
N1A C2A 1.398(3) . ?
N1A C1A 1.157(3) . ?
N2A C10A 1.156(3) . ?
N2A C11A 1.402(3) . ?
N3A C19A 1.154(3) . ?
N3A C20A 1.405(3) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C9A C7A 1.493(4) . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C27A C25A 1.496(4) . ?
C18A H18G 0.9800 . ?
C18A H18H 0.9800 . ?
C18A H18I 0.9800 . ?
C18A C16A 1.498(4) . ?
C23A H23A 0.9500 . ?
C23A C22A 1.387(4) . ?
C23A C24A 1.374(4) . ?
C26A H26G 0.9800 . ?
C26A H26H 0.9800 . ?
C26A H26I 0.9800 . ?
C26A C21A 1.511(4) . ?
C17A H17G 0.9800 . ?
C17A H17H 0.9800 . ?
C17A H17I 0.9800 . ?
C17A C12A 1.507(3) . ?
C2A C3A 1.402(4) . ?
C2A C7A 1.399(3) . ?
C21A C22A 1.391(3) . ?
C21A C20A 1.399(4) . ?
C22A H22A 0.9500 . ?
C25A C20A 1.399(4) . ?
C25A C24A 1.391(4) . ?
C3A C8A 1.504(3) . ?
C3A C4A 1.396(3) . ?
C7A C6A 1.391(4) . ?
C16A C11A 1.398(3) . ?
C16A C15A 1.386(3) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C4A H4A 0.9500 . ?
C4A C5A 1.387(4) . ?
C11A C12A 1.395(4) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.385(4) . ?
C12A C13A 1.395(3) . ?
C24A H24A 0.9500 . ?
C13A H13A 0.9500 . ?
C13A C14A 1.386(3) . ?
C6A H6A 0.9500 . ?
C14A H14A 0.9500 . ?
C14A C15A 1.382(4) . ?
C15A H15A 0.9500 . ?
I1C Cu1C 2.6841(4) . ?
Cu1C C1C 1.937(3) . ?
Cu1C C10C 1.940(3) . ?
Cu1C C19C 1.942(3) . ?
N2C C10C 1.155(3) . ?
N2C C11C 1.409(3) . ?
N1C C2C 1.408(3) . ?
N1C C1C 1.152(3) . ?
N3C C20C 1.403(3) . ?
N3C C19C 1.151(3) . ?
C26C H26D 0.9800 . ?
C26C H26E 0.9800 . ?
C26C H26F 0.9800 . ?
C26C C21C 1.508(4) . ?
C15C H15C 0.9500 . ?
C15C C16C 1.390(4) . ?
C15C C14C 1.390(4) . ?
C2C C7C 1.396(3) . ?
C2C C3C 1.399(3) . ?
C5C H5C 0.9500 . ?
C5C C4C 1.384(4) . ?
C5C C6C 1.384(4) . ?
C9C H9CA 0.9800 . ?
C9C H9CB 0.9800 . ?
C9C H9CC 0.9800 . ?
C9C C7C 1.507(3) . ?
C18C H18D 0.9800 . ?
C18C H18E 0.9800 . ?
C18C H18F 0.9800 . ?
C18C C16C 1.502(4) . ?
C13C H13C 0.9500 . ?
C13C C12C 1.393(4) . ?
C13C C14C 1.365(4) . ?
C16C C11C 1.394(4) . ?
C17C H17D 0.9800 . ?
C17C H17E 0.9800 . ?
C17C H17F 0.9800 . ?
C17C C12C 1.495(4) . ?
C12C C11C 1.401(4) . ?
C4C H4C 0.9500 . ?
C4C C3C 1.384(4) . ?
C25C C20C 1.392(4) . ?
C25C C27C 1.495(4) . ?
C25C C24C 1.392(4) . ?
C6C H6C 0.9500 . ?
C6C C7C 1.392(4) . ?
C21C C20C 1.395(4) . ?
C21C C22C 1.384(4) . ?
C14C H14C 0.9500 . ?
C8C H8CA 0.9800 . ?
C8C H8CB 0.9800 . ?
C8C H8CC 0.9800 . ?
C8C C3C 1.500(4) . ?
C27C H27A 0.9800 . ?
C27C H27B 0.9800 . ?
C27C H27C 0.9800 . ?
C22C H22C 0.9500 . ?
C22C C23C 1.385(4) . ?
C23C H23C 0.9500 . ?
C23C C24C 1.367(4) . ?
C24C H24C 0.9500 . ?

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
C19 Cu1 I1 105.12(8) . . ?
C19 Cu1 C10 106.20(12) . . ?
C1 Cu1 I1 100.46(8) . . ?
C1 Cu1 C19 117.80(11) . . ?
C1 Cu1 C10 122.36(11) . . ?
C10 Cu1 I1 102.01(8) . . ?
C10 N2 C11 171.5(3) . . ?
C1 N1 C2 172.9(3) . . ?
C19 N3 C20 176.5(3) . . ?
N3 C19 Cu1 172.4(3) . . ?
H26J C26 H26K 109.5 . . ?
H26J C26 H26L 109.5 . . ?
H26K C26 H26L 109.5 . . ?
C21 C26 H26J 109.5 . . ?
C21 C26 H26K 109.5 . . ?
C21 C26 H26L 109.5 . . ?
H27G C27 H27H 109.5 . . ?
H27G C27 H27I 109.5 . . ?
H27H C27 H27I 109.5 . . ?
C25 C27 H27G 109.5 . . ?
C25 C27 H27H 109.5 . . ?
C25 C27 H27I 109.5 . . ?
C4 C3 C8 122.2(2) . . ?
C4 C3 C2 116.4(3) . . ?
C2 C3 C8 121.4(2) . . ?
C6 C7 C9 122.3(3) . . ?
C6 C7 C2 116.9(2) . . ?
C2 C7 C9 120.8(2) . . ?
C13 C12 C11 116.4(3) . . ?
C13 C12 C17 123.5(3) . . ?
C11 C12 C17 120.2(3) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.7(3) . . ?
C6 C5 H5 119.6 . . ?
N1 C1 Cu1 171.5(2) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.5(3) . . ?
C5 C4 H4 119.3 . . ?
C7 C6 H6 119.7 . . ?
C5 C6 C7 120.7(3) . . ?
C5 C6 H6 119.7 . . ?
C24 C25 C27 122.2(3) . . ?
C24 C25 C20 116.7(3) . . ?
C20 C25 C27 121.1(3) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.8(3) . . ?
C14 C13 H13 119.1 . . ?
N2 C11 C12 116.8(3) . . ?
C16 C11 N2 119.7(2) . . ?
C16 C11 C12 123.6(3) . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.5(3) . . ?
C15 C14 H14 119.8 . . ?
N2 C10 Cu1 169.2(2) . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
C23 C22 H22 119.8 . . ?
C23 C22 C21 120.3(3) . . ?
C21 C22 H22 119.8 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9B C9 H9A 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
C11 C16 C15 117.1(3) . . ?
C11 C16 C18 122.3(2) . . ?
C15 C16 C18 120.5(3) . . ?
C12 C17 H17J 109.5 . . ?
C12 C17 H17K 109.5 . . ?
C12 C17 H17L 109.5 . . ?
H17J C17 H17K 109.5 . . ?
H17J C17 H17L 109.5 . . ?
H17K C17 H17L 109.5 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.2(3) . . ?
C24 C23 H23 119.4 . . ?
C16 C18 H18J 109.5 . . ?
C16 C18 H18K 109.5 . . ?
C16 C18 H18L 109.5 . . ?
H18J C18 H18K 109.5 . . ?
H18J C18 H18L 109.5 . . ?
H18K C18 H18L 109.5 . . ?
N1 C2 C3 118.6(2) . . ?
N1 C2 C7 117.6(2) . . ?
C7 C2 C3 123.8(2) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 C25 121.0(3) . . ?
C23 C24 H24 119.5 . . ?
C25 C20 N3 118.3(2) . . ?
C21 C20 N3 117.8(2) . . ?
C21 C20 C25 123.9(2) . . ?
C22 C21 C26 122.2(3) . . ?
C22 C21 C20 116.8(2) . . ?
C20 C21 C26 121.0(2) . . ?
C10B Cu1B I1B 111.05(8) . . ?
C10B Cu1B C19B 112.92(11) . . ?
C10B Cu1B C1B 117.31(10) . . ?
C19B Cu1B I1B 100.21(8) . . ?
C19B Cu1B C1B 113.06(10) . . ?
C1B Cu1B I1B 100.07(8) . . ?
C10B N2B C11B 173.1(3) . . ?
C1B N1B C2B 171.9(3) . . ?
C19B N3B C20B 171.8(3) . . ?
C23B C022 H022 119.4 . . ?
C23B C022 C24B 121.2(3) . . ?
C24B C022 H022 119.4 . . ?
H25A C25B H25B 109.5 . . ?
H25A C25B H25C 109.5 . . ?
H25B C25B H25C 109.5 . . ?
C21B C25B H25A 109.5 . . ?
C21B C25B H25B 109.5 . . ?
C21B C25B H25C 109.5 . . ?
N2B C10B Cu1B 174.5(2) . . ?
H17A C17B H17B 109.5 . . ?
H17A C17B H17C 109.5 . . ?
H17B C17B H17C 109.5 . . ?
C12B C17B H17A 109.5 . . ?
C12B C17B H17B 109.5 . . ?
C12B C17B H17C 109.5 . . ?
C3B C2B N1B 117.0(2) . . ?
C3B C2B C7B 124.1(2) . . ?
C7B C2B N1B 118.9(2) . . ?
C11B C12B C17B 122.0(2) . . ?
C13B C12B C17B 121.0(2) . . ?
C13B C12B C11B 117.0(2) . . ?
H26A C26B H26B 109.5 . . ?
H26A C26B H26C 109.5 . . ?
H26B C26B H26C 109.5 . . ?
C24B C26B H26A 109.5 . . ?
C24B C26B H26B 109.5 . . ?
C24B C26B H26C 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C7B C9B H9BA 109.5 . . ?
C7B C9B H9BB 109.5 . . ?
C7B C9B H9BC 109.5 . . ?
C2B C3B C4B 116.8(2) . . ?
C2B C3B C8B 121.1(2) . . ?
C4B C3B C8B 122.0(2) . . ?
C12B C11B N2B 119.1(2) . . ?
C16B C11B N2B 117.6(2) . . ?
C16B C11B C12B 123.3(2) . . ?
C14B C15B H15B 119.8 . . ?
C14B C15B C16B 120.4(3) . . ?
C16B C15B H15B 119.8 . . ?
C20B C21B C25B 121.5(2) . . ?
C22B C21B C25B 122.4(3) . . ?
C22B C21B C20B 116.1(3) . . ?
C3B C4B H4B 119.6 . . ?
C5B C4B C3B 120.7(2) . . ?
C5B C4B H4B 119.6 . . ?
C3B C8B H8BA 109.5 . . ?
C3B C8B H8BB 109.5 . . ?
C3B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
N3B C19B Cu1B 173.8(2) . . ?
C21B C20B N3B 116.8(2) . . ?
C21B C20B C24B 124.3(2) . . ?
C24B C20B N3B 118.9(2) . . ?
C4B C5B H5B 119.6 . . ?
C4B C5B C6B 120.7(2) . . ?
C6B C5B H5B 119.6 . . ?
C21B C22B H22B 119.3 . . ?
C23B C22B C21B 121.4(3) . . ?
C23B C22B H22B 119.3 . . ?
C022 C23B C22B 120.5(3) . . ?
C022 C23B H23B 119.7 . . ?
C22B C23B H23B 119.7 . . ?
C022 C24B C26B 122.1(3) . . ?
C022 C24B C20B 116.5(3) . . ?
C20B C24B C26B 121.4(2) . . ?
C5B C6B H6B 119.4 . . ?
C5B C6B C7B 121.2(2) . . ?
C7B C6B H6B 119.4 . . ?
C12B C13B H13B 119.5 . . ?
C14B C13B C12B 120.9(2) . . ?
C14B C13B H13B 119.5 . . ?
C15B C14B H14B 119.5 . . ?
C13B C14B C15B 121.0(2) . . ?
C13B C14B H14B 119.5 . . ?
N1B C1B Cu1B 173.4(2) . . ?
C2B C7B C9B 121.3(2) . . ?
C6B C7B C2B 116.4(2) . . ?
C6B C7B C9B 122.2(2) . . ?
C11B C16B C18B 121.0(2) . . ?
C15B C16B C11B 117.3(2) . . ?
C15B C16B C18B 121.6(2) . . ?
C16B C18B H18A 109.5 . . ?
C16B C18B H18B 109.5 . . ?
C16B C18B H18C 109.5 . . ?
H18A C18B H18B 109.5 . . ?
H18A C18B H18C 109.5 . . ?
H18B C18B H18C 109.5 . . ?
C19A Cu1A I1A 99.97(8) . . ?
C19A Cu1A C1A 114.25(10) . . ?
C10A Cu1A I1A 110.14(8) . . ?
C10A Cu1A C19A 114.81(11) . . ?
C10A Cu1A C1A 115.36(10) . . ?
C1A Cu1A I1A 99.87(8) . . ?
C1A N1A C2A 173.6(3) . . ?
C10A N2A C11A 172.4(3) . . ?
C19A N3A C20A 172.1(3) . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
N3A C19A Cu1A 174.3(3) . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C25A C27A H27D 109.5 . . ?
C25A C27A H27E 109.5 . . ?
C25A C27A H27F 109.5 . . ?
H18G C18A H18H 109.5 . . ?
H18G C18A H18I 109.5 . . ?
H18H C18A H18I 109.5 . . ?
C16A C18A H18G 109.5 . . ?
C16A C18A H18H 109.5 . . ?
C16A C18A H18I 109.5 . . ?
C22A C23A H23A 119.7 . . ?
C24A C23A H23A 119.7 . . ?
C24A C23A C22A 120.6(3) . . ?
H26G C26A H26H 109.5 . . ?
H26G C26A H26I 109.5 . . ?
H26H C26A H26I 109.5 . . ?
C21A C26A H26G 109.5 . . ?
C21A C26A H26H 109.5 . . ?
C21A C26A H26I 109.5 . . ?
H17G C17A H17H 109.5 . . ?
H17G C17A H17I 109.5 . . ?
H17H C17A H17I 109.5 . . ?
C12A C17A H17G 109.5 . . ?
C12A C17A H17H 109.5 . . ?
C12A C17A H17I 109.5 . . ?
N1A C2A C3A 117.2(2) . . ?
N1A C2A C7A 118.9(2) . . ?
C7A C2A C3A 123.8(2) . . ?
C22A C21A C26A 121.0(3) . . ?
C22A C21A C20A 116.8(3) . . ?
C20A C21A C26A 122.2(2) . . ?
C23A C22A C21A 120.9(3) . . ?
C23A C22A H22A 119.6 . . ?
C21A C22A H22A 119.6 . . ?
C20A C25A C27A 120.9(2) . . ?
C24A C25A C27A 122.5(3) . . ?
C24A C25A C20A 116.6(3) . . ?
C2A C3A C8A 120.8(2) . . ?
C4A C3A C2A 117.0(2) . . ?
C4A C3A C8A 122.2(2) . . ?
C2A C7A C9A 120.8(2) . . ?
C6A C7A C9A 122.6(2) . . ?
C6A C7A C2A 116.6(2) . . ?
C11A C16A C18A 121.6(2) . . ?
C15A C16A C18A 121.2(2) . . ?
C15A C16A C11A 117.1(2) . . ?
C3A C8A H8AA 109.5 . . ?
C3A C8A H8AB 109.5 . . ?
C3A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C3A C4A H4A 119.7 . . ?
C5A C4A C3A 120.7(3) . . ?
C5A C4A H4A 119.7 . . ?
N2A C10A Cu1A 175.5(2) . . ?
C21A C20A N3A 118.6(2) . . ?
C21A C20A C25A 123.8(2) . . ?
C25A C20A N3A 117.6(2) . . ?
C16A C11A N2A 119.2(2) . . ?
C12A C11A N2A 117.3(2) . . ?
C12A C11A C16A 123.6(2) . . ?
C4A C5A H5A 119.7 . . ?
C6A C5A C4A 120.6(3) . . ?
C6A C5A H5A 119.7 . . ?
C11A C12A C17A 121.0(2) . . ?
C13A C12A C17A 122.0(2) . . ?
C13A C12A C11A 117.0(2) . . ?
C23A C24A C25A 121.4(3) . . ?
C23A C24A H24A 119.3 . . ?
C25A C24A H24A 119.3 . . ?
C12A C13A H13A 119.7 . . ?
C14A C13A C12A 120.6(2) . . ?
C14A C13A H13A 119.7 . . ?
C7A C6A H6A 119.3 . . ?
C5A C6A C7A 121.4(2) . . ?
C5A C6A H6A 119.3 . . ?
C13A C14A H14A 119.6 . . ?
C15A C14A C13A 120.8(2) . . ?
C15A C14A H14A 119.6 . . ?
C16A C15A H15A 119.5 . . ?
C14A C15A C16A 120.9(2) . . ?
C14A C15A H15A 119.5 . . ?
N1A C1A Cu1A 170.8(2) . . ?
C1C Cu1C I1C 102.17(8) . . ?
C1C Cu1C C10C 118.13(10) . . ?
C1C Cu1C C19C 117.45(11) . . ?
C10C Cu1C I1C 104.76(8) . . ?
C10C Cu1C C19C 108.09(12) . . ?
C19C Cu1C I1C 104.27(8) . . ?
C10C N2C C11C 175.3(3) . . ?
C1C N1C C2C 172.9(3) . . ?
C19C N3C C20C 173.0(3) . . ?
H26D C26C H26E 109.5 . . ?
H26D C26C H26F 109.5 . . ?
H26E C26C H26F 109.5 . . ?
C21C C26C H26D 109.5 . . ?
C21C C26C H26E 109.5 . . ?
C21C C26C H26F 109.5 . . ?
C16C C15C H15C 119.7 . . ?
C14C C15C H15C 119.7 . . ?
C14C C15C C16C 120.5(3) . . ?
C7C C2C N1C 117.5(2) . . ?
C7C C2C C3C 123.6(2) . . ?
C3C C2C N1C 118.9(2) . . ?
C4C C5C H5C 119.6 . . ?
C4C C5C C6C 120.9(3) . . ?
C6C C5C H5C 119.6 . . ?
H9CA C9C H9CB 109.5 . . ?
H9CA C9C H9CC 109.5 . . ?
H9CB C9C H9CC 109.5 . . ?
C7C C9C H9CA 109.5 . . ?
C7C C9C H9CB 109.5 . . ?
C7C C9C H9CC 109.5 . . ?
H18D C18C H18E 109.5 . . ?
H18D C18C H18F 109.5 . . ?
H18E C18C H18F 109.5 . . ?
C16C C18C H18D 109.5 . . ?
C16C C18C H18E 109.5 . . ?
C16C C18C H18F 109.5 . . ?
C12C C13C H13C 119.3 . . ?
C14C C13C H13C 119.3 . . ?
C14C C13C C12C 121.4(3) . . ?
C15C C16C C18C 121.5(3) . . ?
C15C C16C C11C 117.0(2) . . ?
C11C C16C C18C 121.5(2) . . ?
H17D C17C H17E 109.5 . . ?
H17D C17C H17F 109.5 . . ?
H17E C17C H17F 109.5 . . ?
C12C C17C H17D 109.5 . . ?
C12C C17C H17E 109.5 . . ?
C12C C17C H17F 109.5 . . ?
C13C C12C C17C 122.7(3) . . ?
C13C C12C C11C 116.5(3) . . ?
C11C C12C C17C 120.9(3) . . ?
N1C C1C Cu1C 174.1(2) . . ?
C5C C4C H4C 119.5 . . ?
C3C C4C C5C 120.9(2) . . ?
C3C C4C H4C 119.5 . . ?
C20C C25C C27C 121.6(2) . . ?
C20C C25C C24C 116.5(3) . . ?
C24C C25C C27C 121.9(3) . . ?
N2C C10C Cu1C 177.0(2) . . ?
C5C C6C H6C 119.8 . . ?
C5C C6C C7C 120.4(3) . . ?
C7C C6C H6C 119.8 . . ?
C20C C21C C26C 120.7(3) . . ?
C22C C21C C26C 122.3(3) . . ?
C22C C21C C20C 117.0(3) . . ?
C2C C7C C9C 121.4(2) . . ?
C6C C7C C2C 117.1(2) . . ?
C6C C7C C9C 121.5(2) . . ?
C15C C14C H14C 119.6 . . ?
C13C C14C C15C 120.9(3) . . ?
C13C C14C H14C 119.6 . . ?
H8CA C8C H8CB 109.5 . . ?
H8CA C8C H8CC 109.5 . . ?
H8CB C8C H8CC 109.5 . . ?
C3C C8C H8CA 109.5 . . ?
C3C C8C H8CB 109.5 . . ?
C3C C8C H8CC 109.5 . . ?
C2C C3C C8C 121.3(2) . . ?
C4C C3C C2C 117.0(2) . . ?
C4C C3C C8C 121.8(2) . . ?
C25C C20C N3C 118.7(2) . . ?
C25C C20C C21C 123.8(3) . . ?
C21C C20C N3C 117.5(2) . . ?
C25C C27C H27A 109.5 . . ?
C25C C27C H27B 109.5 . . ?
C25C C27C H27C 109.5 . . ?
H27A C27C H27B 109.5 . . ?
H27A C27C H27C 109.5 . . ?
H27B C27C H27C 109.5 . . ?
C21C C22C H22C 119.6 . . ?
C21C C22C C23C 120.7(3) . . ?
C23C C22C H22C 119.6 . . ?
C22C C23C H23C 119.7 . . ?
C24C C23C C22C 120.7(3) . . ?
C24C C23C H23C 119.7 . . ?
C25C C24C H24C 119.3 . . ?
C23C C24C C25C 121.3(3) . . ?
C23C C24C H24C 119.3 . . ?
C16C C11C N2C 118.8(2) . . ?
C16C C11C C12C 123.7(2) . . ?
C12C C11C N2C 117.5(2) . . ?
N3C C19C Cu1C 171.2(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT910_k001                
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         21 Note  
RESPONSE: Conditioned by geometric limitations of the diffractometer 
for registration of reflections near the incident beam.
;
# end Validation Reply Form
