# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_[Cu2Br2(AsPh3)2(prz)]n_298K
_database_code_depnum_ccdc_archive 'CCDC 2243355'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2023-05-31 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT026_Cu2Br2AsPh32przn_298K 
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        48% Check 
RESPONSE: It was difficult to grow single crystals with high quality, 
though we had tried many times. Thermal restraints were employed in 
refinement to treat weak data for a better structural model. We also 
tried the measurements at 93 K, and X-ray data with sufficiently high 
quality have been already obtained. In this work, we discussed the 
comparison between the structures analyzed at 298 K and 93 K, which 
can be assessed by the present data.
;
_vrf_PLAT341_Cu2Br2AsPh32przn_298K 
;
PROBLEM: Low Bond Precision on C-C Bonds ...............        0.00811 Ang. 
RESPONSE: This Alert C is also likely related to the weak diffraction
of the crystal.
;
# end Validation Reply Form

_audit_creation_date             2023-04-25
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H17 As Br Cu N, C2 H3 N'
_chemical_formula_sum            'C22 H20 As Br Cu N2'
_chemical_formula_weight         530.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHAsCuBrN
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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.0134(5)
_cell_length_b                   17.7872(10)
_cell_length_c                   13.5846(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.920(5)
_cell_angle_gamma                90
_cell_volume                     2175.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2315
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      25.2480
_cell_measurement_theta_min      2.7310
_shelx_estimated_absorpt_T_max   0.580
_shelx_estimated_absorpt_T_min   0.326
_exptl_absorpt_coefficient_mu    4.359
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1052
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 1 0 0.1283
-1 0 2 0.0927
1 0 -2 0.0721
0 -1 -2 0.1139
0 1 2 0.1648
0 1 0 0.1284
1 0 1 0.1602
-1 0 -1 0.1277
1 1 -1 0.0830
-1 -1 1 0.0569
1 -1 -1 0.0735
-1 1 1 0.0964
0 -2 -1 0.0847
0 2 1 0.1499
0 -2 1 0.1084
0 2 -1 0.1319
1 2 0 0.1108

_exptl_crystal_size_max          0.331
_exptl_crystal_size_mid          0.235
_exptl_crystal_size_min          0.14
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.9985 1.0051 0.0011 0.1115 0.0691 0.0958
-1.0002 0.0016 1.9988 0.0810 0.0905 -0.0389
1.0002 -0.0016 -1.9988 -0.0810 -0.0905 0.0389
0.0006 -0.9991 -1.9989 0.0055 -0.0969 0.0557
-0.0006 0.9991 1.9989 -0.0055 0.0969 -0.0557
0.0002 1.0000 0.0004 -0.0205 0.0273 0.0207
0.9990 -0.0030 0.9989 -0.0585 0.0139 -0.0757
-0.9990 0.0030 -0.9989 0.0585 -0.0139 0.0757
1.0000 0.9980 -0.9991 -0.0939 -0.0284 0.0214
-1.0000 -0.9980 0.9991 0.0939 0.0284 -0.0214
0.9995 -1.0021 -1.0000 -0.0530 -0.0830 -0.0200
-0.9995 1.0021 1.0000 0.0530 0.0830 0.0200
-0.0001 -1.9996 -1.0000 0.0334 -0.0894 -0.0032
0.0001 1.9996 1.0000 -0.0334 0.0894 0.0032
-0.0009 -2.0006 0.9984 0.0484 -0.0198 -0.0796
0.0009 2.0006 -0.9984 -0.0484 0.0198 0.0796
0.9999 1.9975 0.0005 -0.1069 0.0337 0.0038

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.887
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11402
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.689
_diffrn_reflns_theta_min         2.651
_diffrn_ambient_temperature      298.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 115.00   0.10    7.50    --   30.00  54.00   0.00 1840
  2  ω    -38.00  -8.00   0.10    7.50    --   30.00  54.00 150.00  300
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0660615000
_diffrn_orient_matrix_UB_12      -0.0204461000
_diffrn_orient_matrix_UB_13      0.0074702000
_diffrn_orient_matrix_UB_21      -0.0208289000
_diffrn_orient_matrix_UB_22      0.0272825000
_diffrn_orient_matrix_UB_23      0.0348428000
_diffrn_orient_matrix_UB_31      -0.0375168000
_diffrn_orient_matrix_UB_32      0.0207151000
_diffrn_orient_matrix_UB_33      -0.0382512000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3395
_reflns_number_total             7098
_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 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         7098
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.1376
_refine_ls_R_factor_gt           0.0551
_refine_ls_restrained_S_all      1.011
_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)+(0.0581P)²+2.1217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1631
_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. Restrained distances
 C21A-N2A \\sim C21B-N2B
 with sigma of 0.02
 C21A-C22A \\sim C21B-C22B
 with sigma of 0.02
 N2A-C22A \\sim N2B-C22B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
N2B \\sim C22B \\sim C21B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C22A \\sim C21A \\sim N2A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C21B, N2B, C22B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C22A, C21A, N2A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2B, C21B, C22B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C21B)=Sof(N2B)=Sof(C22B)=Sof(H22D)=Sof(H22E)=Sof(H22F)=1-FVAR(1)
 Sof(C21A)=Sof(N2A)=Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C20(H20), C18(H18), C3(H3), C6(H6), C19(H19), C4(H4),
 C14(H14), C9(H9), C5(H5), C12(H12), C17(H17), C16(H16), C15(H15), C11(H11),
 C10(H10)
6.b Idealised Me refined as rotating group:
 C22A(H22A,H22B,H22C), C22B(H22D,H22E,H22F)
;
_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
As1 As 0.39976(5) 0.49700(3) 0.25619(3) 0.03862(14) Uani 1 1 d . . . . .
Br1 Br 0.49462(6) 0.38887(3) 0.50742(4) 0.05698(17) Uani 1 1 d . . . . .
Cu1 Cu 0.36300(6) 0.49811(4) 0.42642(4) 0.05066(18) Uani 1 1 d . . . . .
N1 N 0.1487(4) 0.5007(3) 0.4725(3) 0.0517(10) Uani 1 1 d . . . . .
C13 C 0.6059(5) 0.5126(3) 0.2268(3) 0.0405(11) Uani 1 1 d . . . . .
C7 C 0.3010(5) 0.5741(3) 0.1735(3) 0.0432(11) Uani 1 1 d . . . . .
C1 C 0.3543(5) 0.4077(3) 0.1789(3) 0.0424(11) Uani 1 1 d . . . . .
C2 C 0.4440(6) 0.3776(3) 0.1092(4) 0.0529(13) Uani 1 1 d . . . . .
H2 H 0.534712 0.400508 0.099059 0.063 Uiso 1 1 calc R U . . .
C8 C 0.2579(5) 0.5616(3) 0.0752(3) 0.0506(12) Uani 1 1 d . . . . .
H8 H 0.278545 0.515812 0.045782 0.061 Uiso 1 1 calc R U . . .
C20 C 0.0717(6) 0.5636(3) 0.4775(4) 0.0535(13) Uani 1 1 d . . . . .
H20 H 0.116512 0.608931 0.462343 0.064 Uiso 1 1 calc R U . . .
C18 C 0.6487(6) 0.5609(3) 0.1543(4) 0.0547(13) Uani 1 1 d . . . . .
H18 H 0.577740 0.588406 0.117643 0.066 Uiso 1 1 calc R U . . .
C3 C 0.4046(7) 0.3160(3) 0.0553(4) 0.0605(15) Uani 1 1 d . . . . .
H3 H 0.469268 0.296945 0.010258 0.073 Uiso 1 1 calc R U . . .
C6 C 0.2171(6) 0.3716(3) 0.1902(4) 0.0545(13) Uani 1 1 d . . . . .
H6 H 0.153568 0.389865 0.236516 0.065 Uiso 1 1 calc R U . . .
C19 C 0.0753(7) 0.4363(4) 0.4950(4) 0.0625(15) Uani 1 1 d . . . . .
H19 H 0.125152 0.390681 0.491958 0.075 Uiso 1 1 calc R U . . .
C4 C 0.2693(7) 0.2813(3) 0.0664(4) 0.0625(16) Uani 1 1 d . . . . .
H4 H 0.242132 0.239272 0.028840 0.075 Uiso 1 1 calc R U . . .
C14 C 0.7124(5) 0.4715(4) 0.2802(4) 0.0579(14) Uani 1 1 d . . . . .
H14 H 0.684271 0.438622 0.329087 0.069 Uiso 1 1 calc R U . . .
C9 C 0.1845(6) 0.6171(4) 0.0212(4) 0.0622(15) Uani 1 1 d . . . . .
H9 H 0.156320 0.608440 -0.044609 0.075 Uiso 1 1 calc R U . . .
C5 C 0.1750(6) 0.3099(3) 0.1342(4) 0.0619(15) Uani 1 1 d . . . . .
H5 H 0.083130 0.287517 0.142042 0.074 Uiso 1 1 calc R U . . .
C12 C 0.2695(7) 0.6399(3) 0.2160(5) 0.0669(16) Uani 1 1 d . . . . .
H12 H 0.295567 0.647735 0.282352 0.080 Uiso 1 1 calc R U . . .
C17 C 0.7983(6) 0.5684(4) 0.1361(4) 0.0684(17) Uani 1 1 d . . . . .
H17 H 0.826946 0.601356 0.087462 0.082 Uiso 1 1 calc R U . . .
C16 C 0.9031(6) 0.5280(4) 0.1885(4) 0.0690(17) Uani 1 1 d . . . . .
H16 H 1.002854 0.533266 0.175437 0.083 Uiso 1 1 calc R U . . .
C15 C 0.8618(6) 0.4793(4) 0.2608(4) 0.0709(18) Uani 1 1 d . . . . .
H15 H 0.933465 0.451643 0.296724 0.085 Uiso 1 1 calc R U . . .
C11 C 0.1969(8) 0.6972(4) 0.1604(6) 0.089(2) Uani 1 1 d . . . . .
H11 H 0.178750 0.743487 0.189150 0.107 Uiso 1 1 calc R U . . .
C10 C 0.1528(7) 0.6843(4) 0.0627(5) 0.0743(18) Uani 1 1 d . . . . .
H10 H 0.102026 0.721134 0.026006 0.089 Uiso 1 1 calc R U . . .
C21A C 0.830(3) 0.2585(15) 0.2781(19) 0.119(7) Uani 0.74(3) 1 d D U P A 1
N2A N 0.892(3) 0.2921(17) 0.341(2) 0.153(9) Uani 0.74(3) 1 d D U P A 1
C22A C 0.736(2) 0.2240(14) 0.2028(15) 0.151(8) Uani 0.74(3) 1 d D U P A 1
H22A H 0.749159 0.249018 0.141127 0.227 Uiso 0.74(3) 1 calc R U P A 1
H22B H 0.634493 0.228028 0.219645 0.227 Uiso 0.74(3) 1 calc R U P A 1
H22C H 0.762555 0.171982 0.196935 0.227 Uiso 0.74(3) 1 calc R U P A 1
C21B C 0.822(5) 0.279(3) 0.305(5) 0.086(18) Uani 0.26(3) 1 d D U P A 2
N2B N 0.941(4) 0.291(3) 0.338(4) 0.081(11) Uani 0.26(3) 1 d D U P A 2
C22B C 0.672(6) 0.260(3) 0.273(7) 0.16(3) Uani 0.26(3) 1 d D U P A 2
H22D H 0.673547 0.222650 0.222051 0.247 Uiso 0.26(3) 1 calc R U P A 2
H22E H 0.622461 0.304297 0.247580 0.247 Uiso 0.26(3) 1 calc R U P A 2
H22F H 0.621099 0.240900 0.327696 0.247 Uiso 0.26(3) 1 calc R U P A 2


_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
As1 Cu1 2.3528(7) . ?
As1 C13 1.940(4) . ?
As1 C7 1.958(5) . ?
As1 C1 1.937(5) . ?
Br1 Cu1 2.5256(9) 3_666 ?
Br1 Cu1 2.5023(8) . ?
Cu1 N1 2.061(4) . ?
N1 C20 1.320(6) . ?
N1 C19 1.365(7) . ?
C13 C18 1.377(7) . ?
C13 C14 1.382(7) . ?
C7 C8 1.390(6) . ?
C7 C12 1.342(8) . ?
C1 C2 1.383(7) . ?
C1 C6 1.408(7) . ?
C2 C3 1.356(7) . ?
C8 C9 1.378(7) . ?
C20 C19 1.394(7) 3_566 ?
C18 C17 1.389(7) . ?
C3 C4 1.383(8) . ?
C6 C5 1.378(8) . ?
C4 C5 1.382(8) . ?
C14 C15 1.392(7) . ?
C9 C10 1.357(8) . ?
C12 C11 1.409(8) . ?
C17 C16 1.359(8) . ?
C16 C15 1.375(9) . ?
C11 C10 1.385(9) . ?
C21A N2A 1.16(2) . ?
C21A C22A 1.431(19) . ?
C21B N2B 1.16(3) . ?
C21B C22B 1.43(2) . ?

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
C13 As1 Cu1 112.66(13) . . ?
C13 As1 C7 101.18(19) . . ?
C7 As1 Cu1 118.37(14) . . ?
C1 As1 Cu1 120.23(14) . . ?
C1 As1 C13 100.61(19) . . ?
C1 As1 C7 100.7(2) . . ?
Cu1 Br1 Cu1 76.07(3) . 3_666 ?
As1 Cu1 Br1 109.78(3) . . ?
As1 Cu1 Br1 105.19(3) . 3_666 ?
Br1 Cu1 Br1 103.93(3) . 3_666 ?
N1 Cu1 As1 118.66(11) . . ?
N1 Cu1 Br1 108.33(14) . . ?
N1 Cu1 Br1 109.96(13) . 3_666 ?
C20 N1 Cu1 122.6(4) . . ?
C20 N1 C19 115.9(4) . . ?
C19 N1 Cu1 121.5(4) . . ?
C18 C13 As1 122.9(4) . . ?
C18 C13 C14 119.5(4) . . ?
C14 C13 As1 117.6(4) . . ?
C8 C7 As1 122.4(4) . . ?
C12 C7 As1 117.7(4) . . ?
C12 C7 C8 119.9(5) . . ?
C2 C1 As1 125.0(4) . . ?
C2 C1 C6 116.5(5) . . ?
C6 C1 As1 118.5(4) . . ?
C3 C2 C1 122.4(5) . . ?
C9 C8 C7 119.9(5) . . ?
N1 C20 C19 121.6(5) . 3_566 ?
C13 C18 C17 119.8(5) . . ?
C2 C3 C4 120.7(6) . . ?
C5 C6 C1 121.4(5) . . ?
N1 C19 C20 122.5(5) . 3_566 ?
C5 C4 C3 118.9(5) . . ?
C13 C14 C15 120.1(5) . . ?
C10 C9 C8 121.0(5) . . ?
C6 C5 C4 120.1(5) . . ?
C7 C12 C11 120.1(6) . . ?
C16 C17 C18 120.7(5) . . ?
C17 C16 C15 120.0(5) . . ?
C16 C15 C14 119.8(5) . . ?
C10 C11 C12 119.8(6) . . ?
C9 C10 C11 119.2(6) . . ?
N2A C21A C22A 172(3) . . ?
N2B C21B C22B 174(6) . . ?

_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 1.711
_oxdiff_exptl_absorpt_empirical_full_min 0.660
####################################################################### 
# 
# 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_[Cu2I2(AsPh3)2(prz)]n_93K
_database_code_depnum_ccdc_archive 'CCDC 2243358'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2023-05-31 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;
_audit_creation_date             2023-04-25
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H17 As Cu I N, C2 H3 N'
_chemical_formula_sum            'C22 H20 As Cu I N2'
_chemical_formula_weight         577.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHAsCuIN
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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.0141(4)
_cell_length_b                   18.1787(7)
_cell_length_c                   13.2265(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.407(4)
_cell_angle_gamma                90
_cell_volume                     2163.52(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2110
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      25.2460
_cell_measurement_theta_min      2.8390
_shelx_estimated_absorpt_T_max   0.573
_shelx_estimated_absorpt_T_min   0.451
_exptl_absorpt_coefficient_mu    3.963
_exptl_absorpt_correction_T_max  0.091
_exptl_absorpt_correction_T_min  0.024
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1124
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -1 1 0.0774
0 -1 2 0.1293
0 0 1 0.1165
0 0 -1 0.1383
0 2 1 0.0587
0 -2 -1 0.0989
1 -1 1 0.1475
1 2 0 0.0619
-1 -2 0 0.1011
1 2 -2 0.1185
-1 -2 2 0.1155
2 -1 -2 0.1488
-1 2 0 0.0714
1 -2 0 0.1458
-1 2 -2 0.0865
1 -2 2 0.1308
0 1 0 0.0875
0 -1 0 0.1197

_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.158
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.0000 -1.0000 1.0000 -0.1105 -0.1190 0.0431
-0.0000 -1.0000 2.0000 0.0067 -0.0862 -0.0748
0.0000 0.0000 1.0000 0.0174 -0.0449 -0.0240
-0.0000 -0.0000 -1.0000 -0.0174 0.0449 0.0240
0.0000 2.0000 1.0000 0.0735 -0.0518 0.0298
-0.0000 -2.0000 -1.0000 -0.0735 0.0518 -0.0298
1.0000 -1.0000 1.0000 0.0392 -0.0026 -0.0979
1.0000 2.0000 0.0000 0.1060 0.0319 0.0068
-1.0000 -2.0000 -0.0000 -0.1060 -0.0319 -0.0068
1.0000 2.0000 -2.0000 0.0713 0.1216 0.0547
-1.0000 -2.0000 2.0000 -0.0713 -0.1216 -0.0547
2.0000 -1.0000 -2.0000 0.0370 0.1708 -0.0729
-1.0000 2.0000 -0.0000 0.0062 -0.0458 0.1008
1.0000 -2.0000 0.0000 -0.0062 0.0458 -0.1008
-1.0000 2.0000 -2.0000 -0.0285 0.0440 0.1487
1.0000 -2.0000 2.0000 0.0285 -0.0440 -0.1487
-0.0000 1.0000 0.0000 0.0281 -0.0035 0.0269
0.0000 -1.0000 -0.0000 -0.0281 0.0035 -0.0269

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8246
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.367
_diffrn_reflns_theta_min         2.662
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  29.20   0.40    2.00    --   30.00  54.00  90.00   73
  2  ω    -70.00 111.20   0.40    2.00    --   30.00  54.00-150.00  453
  3  ω    -74.00 -48.00   0.40    2.00    --   30.00  54.00  90.00   65
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0499060000
_diffrn_orient_matrix_UB_12      0.0280709000
_diffrn_orient_matrix_UB_13      0.0173807000
_diffrn_orient_matrix_UB_21      0.0388122000
_diffrn_orient_matrix_UB_22      -0.0034696000
_diffrn_orient_matrix_UB_23      -0.0448584000
_diffrn_orient_matrix_UB_31      -0.0469904000
_diffrn_orient_matrix_UB_32      0.0268849000
_diffrn_orient_matrix_UB_33      -0.0239813000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2753
_reflns_number_total             3957
_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 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.680
_refine_diff_density_min         -1.482
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3957
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0640P)²+0.0327P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1370
_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:
 C6(H6), C18(H18), C2(H2), C14(H14), C20(H20), C5(H5), C12(H12), C8(H8),
 C4(H4), C3(H3), C19(H19), C17(H17), C9(H9), C11(H11), C15(H15), C10(H10),
 C16(H16)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_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
I1 I 0.49285(4) 0.37876(2) 0.50543(3) 0.02966(17) Uani 1 1 d . . . . .
As1 As 0.40387(6) 0.49699(3) 0.25544(4) 0.02142(19) Uani 1 1 d . . . . .
Cu1 Cu 0.36586(8) 0.49973(4) 0.43053(5) 0.0257(2) Uani 1 1 d . . . . .
N1 N 0.1501(6) 0.5012(3) 0.4741(4) 0.0346(14) Uani 1 1 d . . . . .
C13 C 0.6108(7) 0.5148(3) 0.2278(4) 0.0241(13) Uani 1 1 d . . . . .
C7 C 0.3023(6) 0.5676(3) 0.1648(4) 0.0241(13) Uani 1 1 d . . . . .
C6 C 0.4571(7) 0.3809(3) 0.1073(4) 0.0274(13) Uani 1 1 d . . . . .
H6 H 0.544207 0.407653 0.093902 0.033 Uiso 1 1 calc R U . . .
C18 C 0.7194(7) 0.4724(4) 0.2776(4) 0.0292(14) Uani 1 1 d . . . . .
H18 H 0.692890 0.434633 0.322826 0.035 Uiso 1 1 calc R U . . .
C1 C 0.3642(7) 0.4065(3) 0.1804(4) 0.0262(13) Uani 1 1 d . . . . .
C2 C 0.2373(7) 0.3681(3) 0.1968(4) 0.0247(13) Uani 1 1 d . . . . .
H2 H 0.173821 0.385181 0.246661 0.030 Uiso 1 1 calc R U . . .
C14 C 0.6495(7) 0.5697(4) 0.1608(4) 0.0323(15) Uani 1 1 d . . . . .
H14 H 0.574727 0.598565 0.126237 0.039 Uiso 1 1 calc R U . . .
C20 C 0.0716(7) 0.5626(4) 0.4765(4) 0.0297(14) Uani 1 1 d . . . . .
H20 H 0.117109 0.607798 0.459778 0.036 Uiso 1 1 calc R U . . .
C5 C 0.4233(7) 0.3163(3) 0.0538(4) 0.0305(14) Uani 1 1 d . . . . .
H5 H 0.489446 0.297721 0.006710 0.037 Uiso 1 1 calc R U . . .
C12 C 0.2757(7) 0.6362(4) 0.2024(4) 0.0304(14) Uani 1 1 d . . . . .
H12 H 0.310153 0.647694 0.269856 0.037 Uiso 1 1 calc R U . . .
C8 C 0.2492(7) 0.5502(4) 0.0678(4) 0.0293(14) Uani 1 1 d . . . . .
H8 H 0.265407 0.502582 0.041032 0.035 Uiso 1 1 calc R U . . .
C4 C 0.2917(7) 0.2794(4) 0.0702(4) 0.0324(15) Uani 1 1 d . . . . .
H4 H 0.265618 0.236631 0.031824 0.039 Uiso 1 1 calc R U . . .
C3 C 0.1986(7) 0.3045(3) 0.1421(4) 0.0296(14) Uani 1 1 d . . . . .
H3 H 0.109550 0.278864 0.154073 0.035 Uiso 1 1 calc R U . . .
C19 C 0.0766(7) 0.4370(4) 0.4969(5) 0.0352(15) Uani 1 1 d . . . . .
H19 H 0.128031 0.391482 0.494438 0.042 Uiso 1 1 calc R U . . .
C17 C 0.8684(7) 0.4856(4) 0.2606(5) 0.0336(16) Uani 1 1 d . . . . .
H17 H 0.943716 0.456723 0.294693 0.040 Uiso 1 1 calc R U . . .
C9 C 0.1719(7) 0.6028(4) 0.0093(4) 0.0318(15) Uani 1 1 d . . . . .
H9 H 0.136888 0.590785 -0.057851 0.038 Uiso 1 1 calc R U . . .
N2 N -0.0642(8) 0.2996(4) 0.3461(5) 0.0553(18) Uani 1 1 d . . . . .
C11 C 0.1987(7) 0.6899(4) 0.1439(5) 0.0363(16) Uani 1 1 d . . . . .
H11 H 0.183657 0.737766 0.170299 0.044 Uiso 1 1 calc R U . . .
C15 C 0.7990(8) 0.5817(4) 0.1451(5) 0.0418(17) Uani 1 1 d . . . . .
H15 H 0.826464 0.619071 0.099502 0.050 Uiso 1 1 calc R U . . .
C10 C 0.1452(7) 0.6717(4) 0.0466(5) 0.0356(15) Uani 1 1 d . . . . .
H10 H 0.090447 0.706590 0.006124 0.043 Uiso 1 1 calc R U . . .
C16 C 0.9068(7) 0.5399(4) 0.1951(5) 0.0379(17) Uani 1 1 d . . . . .
H16 H 1.008598 0.548625 0.184319 0.045 Uiso 1 1 calc R U . . .
C21 C -0.1552(9) 0.2772(5) 0.2915(6) 0.051(2) Uani 1 1 d . . . . .
C22 C -0.2710(11) 0.2493(5) 0.2204(7) 0.087(3) Uani 1 1 d . . . . .
H22A H -0.289490 0.284881 0.165435 0.131 Uiso 1 1 calc R U . . .
H22B H -0.362471 0.241841 0.255620 0.131 Uiso 1 1 calc R U . . .
H22C H -0.239172 0.202401 0.192312 0.131 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
I1 Cu1 2.6443(8) . ?
I1 Cu1 2.6628(8) 3_666 ?
As1 Cu1 2.3617(9) . ?
As1 C13 1.949(6) . ?
As1 C7 1.948(6) . ?
As1 C1 1.943(6) . ?
Cu1 Cu1 2.9492(15) 3_666 ?
Cu1 N1 2.062(6) . ?
N1 C20 1.322(8) . ?
N1 C19 1.384(8) . ?
C13 C18 1.382(9) . ?
C13 C14 1.392(8) . ?
C7 C12 1.368(8) . ?
C7 C8 1.380(8) . ?
C6 C1 1.396(8) . ?
C6 C5 1.395(8) . ?
C18 C17 1.396(9) . ?
C1 C2 1.368(9) . ?
C2 C3 1.398(8) . ?
C14 C15 1.394(9) . ?
C20 C19 1.402(9) 3_566 ?
C5 C4 1.391(9) . ?
C12 C11 1.404(8) . ?
C8 C9 1.390(8) . ?
C4 C3 1.382(8) . ?
C17 C16 1.372(9) . ?
C9 C10 1.372(9) . ?
N2 C21 1.136(10) . ?
C11 C10 1.387(8) . ?
C15 C16 1.373(10) . ?
C21 C22 1.454(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 67.52(3) . 3_666 ?
C13 As1 Cu1 112.13(17) . . ?
C7 As1 Cu1 119.95(17) . . ?
C7 As1 C13 101.3(2) . . ?
C1 As1 Cu1 119.07(17) . . ?
C1 As1 C13 101.2(2) . . ?
C1 As1 C7 100.3(2) . . ?
I1 Cu1 I1 112.48(3) . 3_666 ?
I1 Cu1 Cu1 56.54(2) . 3_666 ?
I1 Cu1 Cu1 55.94(2) 3_666 3_666 ?
As1 Cu1 I1 105.37(3) . . ?
As1 Cu1 I1 103.58(3) . 3_666 ?
As1 Cu1 Cu1 116.72(4) . 3_666 ?
N1 Cu1 I1 107.51(15) . . ?
N1 Cu1 I1 109.96(15) . 3_666 ?
N1 Cu1 As1 117.97(15) . . ?
N1 Cu1 Cu1 125.31(15) . 3_666 ?
C20 N1 Cu1 122.2(4) . . ?
C20 N1 C19 116.3(5) . . ?
C19 N1 Cu1 121.4(4) . . ?
C18 C13 As1 118.5(4) . . ?
C18 C13 C14 120.4(6) . . ?
C14 C13 As1 121.1(5) . . ?
C12 C7 As1 117.6(4) . . ?
C12 C7 C8 119.2(6) . . ?
C8 C7 As1 123.1(5) . . ?
C5 C6 C1 120.7(6) . . ?
C13 C18 C17 119.2(6) . . ?
C6 C1 As1 122.5(5) . . ?
C2 C1 As1 118.7(4) . . ?
C2 C1 C6 118.8(6) . . ?
C1 C2 C3 121.6(5) . . ?
C13 C14 C15 119.3(6) . . ?
N1 C20 C19 121.9(6) . 3_566 ?
C4 C5 C6 119.3(6) . . ?
C7 C12 C11 121.6(6) . . ?
C7 C8 C9 119.6(6) . . ?
C3 C4 C5 120.4(6) . . ?
C4 C3 C2 119.2(6) . . ?
N1 C19 C20 121.7(6) . 3_566 ?
C16 C17 C18 120.5(6) . . ?
C10 C9 C8 121.3(6) . . ?
C10 C11 C12 118.6(6) . . ?
C16 C15 C14 120.3(6) . . ?
C9 C10 C11 119.6(6) . . ?
C17 C16 C15 120.3(6) . . ?
N2 C21 C22 179.1(9) . . ?

_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 1.596
_oxdiff_exptl_absorpt_empirical_full_min 0.621
####################################################################### 
# 
# 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_[Cu2Br2(AsPh3)2(bpy)]n_298K
_database_code_depnum_ccdc_archive 'CCDC 2243359'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2023-02-19 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;
_audit_creation_date             2021-06-24
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H19 As Br Cu N'
_chemical_formula_sum            'C23 H19 As Br Cu N'
_chemical_formula_weight         527.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHAsCu1N1Br1
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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   9.1823(6)
_cell_length_b                   9.3671(6)
_cell_length_c                   13.2547(10)
_cell_angle_alpha                106.042(6)
_cell_angle_beta                 106.406(6)
_cell_angle_gamma                93.631(5)
_cell_volume                     1038.62(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1787
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      25.0310
_cell_measurement_theta_min      3.0030
_shelx_estimated_absorpt_T_max   0.682
_shelx_estimated_absorpt_T_min   0.467
_exptl_absorpt_coefficient_mu    4.563
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             522
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-10 5 -6 0.0685
11 6 -11 0.0990
-1 -8 17 0.0612
-7 8 11 0.0867
-9 0 17 0.0795
-11 -6 8 0.0752
0 0 -17 0.0340
0 12 0 0.1044
6 -12 6 0.0526
6 -7 13 0.0371
-6 -11 8 0.0690
-1 1 0 0.0849
11 -6 2 0.0268
0 -1 17 0.0505

_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.091
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-10.4912 5.1921 -5.7175 0.8988 -0.0945 -0.4281
10.8370 5.8426 -11.0728 -0.7182 -0.5218 -0.4603
-0.6413 -8.3054 16.9250 -0.1316 0.4050 0.9048
-7.0039 7.5118 10.9651 0.5529 -0.6140 0.5633
-8.6221 -0.1586 16.5052 0.5703 -0.0599 0.8192
-11.2887 -5.6671 8.3623 0.7709 0.5601 0.3032
0.4916 -0.2976 -17.1321 0.0597 0.2811 -0.9578
0.2374 12.4939 0.0364 0.1043 -0.9926 0.0624
6.0614 -11.6211 6.2160 -0.6213 0.6900 0.3714
5.6780 -6.5926 13.3289 -0.5839 0.1897 0.7894
-5.8169 -11.3816 8.0994 0.2917 0.8977 0.3304
-1.0000 1.0000 -0.0000 0.0874 -0.0574 -0.0079
11.2818 -6.0909 2.3133 -0.9489 0.2017 0.2425
0.2734 -0.6560 17.1900 -0.1288 -0.2231 0.9662

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.1040
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.862
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8671
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.709
_diffrn_reflns_theta_min         3.013
_diffrn_ambient_temperature      298.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     84.00 109.80   0.30    8.75    --   30.00  54.00-120.00   86
  2  ω      3.00  31.80   0.30    8.75    --   30.00  54.00   0.00   96
  3  ω    -69.00 115.20   0.30    8.75    --   30.00  54.00  90.00  614
  4  ω    -74.00  19.00   0.30    8.75    --   30.00  54.00-120.00  310
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0775927000
_diffrn_orient_matrix_UB_12      0.0098418000
_diffrn_orient_matrix_UB_13      -0.0058847000
_diffrn_orient_matrix_UB_21      -0.0215575000
_diffrn_orient_matrix_UB_22      -0.0789904000
_diffrn_orient_matrix_UB_23      -0.0156523000
_diffrn_orient_matrix_UB_31      0.0124566000
_diffrn_orient_matrix_UB_32      0.0045922000
_diffrn_orient_matrix_UB_33      0.0561861000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3511
_reflns_number_total             6587
_reflns_odcompleteness_completeness 99.88
_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 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.987
_refine_diff_density_min         -1.147
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         6587
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1207
_refine_ls_R_factor_gt           0.0557
_refine_ls_restrained_S_all      0.976
_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)+(0.0405P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1469
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C4(H4), C3(H3), C2(H2), C23(H23), C12(H12), C11(H11),
 C10(H10), C9(H9), C8(H8), C19(H19), C20(H20), C22(H22), C15(H15), C16(H16),
 C17(H17), C18(H18), C14(H14)
2.b Fitted hexagon refined as free rotating group:
 C1(C6,C5,C4,C3,C2), C12(C11,C10,C9,C8,C7), C15(C16,C17,C18,C13,C14)
;
_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
As1 As 0.51567(6) 0.30080(6) 0.74808(4) 0.03790(15) Uani 1 1 d . . . . .
Br1 Br 0.32407(6) 0.60626(6) 0.93272(5) 0.04606(16) Uani 1 1 d . . . . .
Cu1 Cu 0.55888(7) 0.50134(7) 0.91035(5) 0.04634(19) Uani 1 1 d . . . . .
N1 N 0.7199(5) 0.6819(5) 0.9385(3) 0.0412(10) Uani 1 1 d . . . . .
C1 C 0.7058(3) 0.2388(4) 0.7272(3) 0.0414(12) Uani 1 1 d G . . . .
C6 C 0.7243(3) 0.0895(3) 0.6880(3) 0.0502(14) Uani 1 1 d G . . . .
H6 H 0.643842 0.013000 0.671887 0.060 Uiso 1 1 calc R U . . .
C5 C 0.8632(4) 0.0547(4) 0.6730(3) 0.0679(19) Uani 1 1 d G . . . .
H5 H 0.875591 -0.045179 0.646801 0.082 Uiso 1 1 calc R U . . .
C4 C 0.9835(3) 0.1691(5) 0.6972(3) 0.073(2) Uani 1 1 d G . . . .
H4 H 1.076419 0.145759 0.687117 0.088 Uiso 1 1 calc R U . . .
C3 C 0.9650(3) 0.3183(4) 0.7364(4) 0.0655(18) Uani 1 1 d G . . . .
H3 H 1.045499 0.394878 0.752519 0.079 Uiso 1 1 calc R U . . .
C2 C 0.8261(4) 0.3532(3) 0.7514(3) 0.0502(14) Uani 1 1 d G . . . .
H2 H 0.813750 0.453061 0.777605 0.060 Uiso 1 1 calc R U . . .
C21 C 0.9419(5) 0.9326(5) 0.9864(4) 0.0378(11) Uani 1 1 d . . . . .
C23 C 0.8662(6) 0.6878(6) 0.9922(5) 0.0560(16) Uani 1 1 d . . . . .
H23 H 0.895409 0.605895 1.015394 0.067 Uiso 1 1 calc R U . . .
C12 C 0.3925(4) 0.0741(4) 0.8234(2) 0.0513(14) Uani 1 1 d G . . . .
H12 H 0.444905 0.140795 0.892940 0.062 Uiso 1 1 calc R U . . .
C11 C 0.3099(5) -0.0612(4) 0.8138(3) 0.0653(17) Uani 1 1 d G . . . .
H11 H 0.307088 -0.085023 0.876951 0.078 Uiso 1 1 calc R U . . .
C10 C 0.2315(4) -0.1610(3) 0.7099(4) 0.0666(18) Uani 1 1 d G . . . .
H10 H 0.176263 -0.251507 0.703483 0.080 Uiso 1 1 calc R U . . .
C9 C 0.2357(4) -0.1254(4) 0.6155(3) 0.0659(18) Uani 1 1 d G . . . .
H9 H 0.183254 -0.192174 0.546004 0.079 Uiso 1 1 calc R U . . .
C8 C 0.3183(4) 0.0099(4) 0.6251(2) 0.0522(14) Uani 1 1 d G . . . .
H8 H 0.321070 0.033643 0.561990 0.063 Uiso 1 1 calc R U . . .
C7 C 0.3967(4) 0.1096(3) 0.7290(3) 0.0400(12) Uani 1 1 d G . . . .
C19 C 0.6847(6) 0.8017(7) 0.9075(5) 0.0549(16) Uani 1 1 d . . . . .
H19 H 0.583043 0.800653 0.868066 0.066 Uiso 1 1 calc R U . . .
C20 C 0.7883(6) 0.9269(7) 0.9299(5) 0.0541(15) Uani 1 1 d . . . . .
H20 H 0.755712 1.008131 0.907178 0.065 Uiso 1 1 calc R U . . .
C22 C 0.9788(6) 0.8084(7) 1.0160(5) 0.0580(17) Uani 1 1 d . . . . .
H22 H 1.080412 0.804453 1.052502 0.070 Uiso 1 1 calc R U . . .
C15 C 0.3941(6) 0.3097(5) 0.4181(3) 0.071(2) Uani 1 1 d G . . . .
H15 H 0.431210 0.280843 0.358241 0.085 Uiso 1 1 calc R U . . .
C16 C 0.2603(6) 0.3739(6) 0.4077(3) 0.087(3) Uani 1 1 d G . . . .
H16 H 0.208039 0.388038 0.340866 0.105 Uiso 1 1 calc R U . . .
C17 C 0.2048(4) 0.4171(6) 0.4971(4) 0.101(3) Uani 1 1 d G . . . .
H17 H 0.115342 0.460039 0.490171 0.121 Uiso 1 1 calc R U . . .
C18 C 0.2830(5) 0.3960(5) 0.5970(4) 0.0675(19) Uani 1 1 d G . . . .
H18 H 0.245814 0.424847 0.656852 0.081 Uiso 1 1 calc R U . . .
C13 C 0.4167(4) 0.3318(4) 0.6074(2) 0.0418(12) Uani 1 1 d G . . . .
C14 C 0.4722(4) 0.2886(4) 0.5180(3) 0.0521(14) Uani 1 1 d G . . . .
H14 H 0.561684 0.245651 0.524924 0.063 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
As1 Cu1 2.3458(8) . ?
As1 C1 1.943(2) . ?
As1 C7 1.952(3) . ?
As1 C13 1.939(3) . ?
Br1 Cu1 2.5556(9) 2_667 ?
Br1 Cu1 2.4841(9) . ?
Cu1 Cu1 2.8809(14) 2_667 ?
Cu1 N1 2.052(4) . ?
N1 C23 1.320(6) . ?
N1 C19 1.326(7) . ?
C1 C6 1.3900 . ?
C1 C2 1.3900 . ?
C6 C5 1.3900 . ?
C5 C4 1.3900 . ?
C4 C3 1.3900 . ?
C3 C2 1.3900 . ?
C21 C21 1.491(9) 2_777 ?
C21 C20 1.387(7) . ?
C21 C22 1.360(7) . ?
C23 C22 1.384(7) . ?
C12 C11 1.3900 . ?
C12 C7 1.3900 . ?
C11 C10 1.3900 . ?
C10 C9 1.3900 . ?
C9 C8 1.3900 . ?
C8 C7 1.3900 . ?
C19 C20 1.369(7) . ?
C15 C16 1.3900 . ?
C15 C14 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C18 C13 1.3900 . ?
C13 C14 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 As1 Cu1 112.26(10) . . ?
C1 As1 C7 101.85(15) . . ?
C7 As1 Cu1 119.82(11) . . ?
C13 As1 Cu1 118.47(12) . . ?
C13 As1 C1 101.24(15) . . ?
C13 As1 C7 100.37(15) . . ?
Cu1 Br1 Cu1 69.71(3) . 2_667 ?
As1 Cu1 Br1 104.86(3) . 2_667 ?
As1 Cu1 Br1 114.31(3) . . ?
As1 Cu1 Cu1 125.62(4) . 2_667 ?
Br1 Cu1 Br1 110.29(3) . 2_667 ?
Br1 Cu1 Cu1 53.98(3) 2_667 2_667 ?
Br1 Cu1 Cu1 56.31(3) . 2_667 ?
N1 Cu1 As1 117.32(12) . . ?
N1 Cu1 Br1 103.35(12) . 2_667 ?
N1 Cu1 Br1 106.10(13) . . ?
N1 Cu1 Cu1 116.35(12) . 2_667 ?
C23 N1 Cu1 121.6(4) . . ?
C23 N1 C19 115.5(5) . . ?
C19 N1 Cu1 122.9(4) . . ?
C6 C1 As1 123.56(19) . . ?
C6 C1 C2 120.0 . . ?
C2 C1 As1 116.43(19) . . ?
C5 C6 C1 120.0 . . ?
C4 C5 C6 120.0 . . ?
C5 C4 C3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C20 C21 C21 121.8(6) . 2_777 ?
C22 C21 C21 122.5(6) . 2_777 ?
C22 C21 C20 115.7(5) . . ?
N1 C23 C22 124.0(5) . . ?
C11 C12 C7 120.0 . . ?
C12 C11 C10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C8 C9 C10 120.0 . . ?
C9 C8 C7 120.0 . . ?
C12 C7 As1 118.0(2) . . ?
C8 C7 As1 122.0(2) . . ?
C8 C7 C12 120.0 . . ?
N1 C19 C20 124.2(5) . . ?
C19 C20 C21 120.1(5) . . ?
C21 C22 C23 120.5(5) . . ?
C16 C15 C14 120.0 . . ?
C17 C16 C15 120.0 . . ?
C16 C17 C18 120.0 . . ?
C13 C18 C17 120.0 . . ?
C18 C13 As1 117.5(2) . . ?
C14 C13 As1 122.5(2) . . ?
C14 C13 C18 120.0 . . ?
C13 C14 C15 120.0 . . ?

_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 1.264
_oxdiff_exptl_absorpt_empirical_full_min 0.788
####################################################################### 
# 
# 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_[Cu2I2(AsPh3)2(prz)]n_298K
_database_code_depnum_ccdc_archive 'CCDC 2243357'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2023-05-31 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;
_audit_creation_date             2023-04-28
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H17 As Cu I N, C2 H3 N'
_chemical_formula_sum            'C22 H20 As Cu I N2'
_chemical_formula_weight         577.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHAsCuIN
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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.0254(6)
_cell_length_b                   18.4740(11)
_cell_length_c                   13.4547(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.711(6)
_cell_angle_gamma                90
_cell_volume                     2238.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1484
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      24.4780
_cell_measurement_theta_min      2.7910
_shelx_estimated_absorpt_T_max   0.734
_shelx_estimated_absorpt_T_min   0.477
_exptl_absorpt_coefficient_mu    3.830
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1124
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 2 1 0.0738
-1 -2 2 0.1005
1 -2 -1 0.0646
-1 -1 2 0.0894
9 5 -14 0.0489
8 -20 3 0.0696
-9 18 -1 0.0556
-4 13 -14 0.0175
4 -13 15 0.0671
-11 -7 -6 0.0714
9 6 12 0.0880
0 22 10 0.0948
0 -22 -10 0.0608

_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.086
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0001 1.9995 1.0000 0.0023 -0.0913 0.0778
-1.0000 -1.9998 1.9997 -0.0032 0.0603 0.1362
1.0001 -1.9995 -1.0000 -0.0023 0.0913 -0.0778
-1.0001 -0.9999 1.9998 -0.0113 0.0231 0.1308
8.5404 5.1466 -14.3424 0.0206 -0.0633 -0.9978
7.8792 -19.7047 3.0893 -0.3996 0.8974 -0.1871
-9.0535 18.1468 -0.5142 0.3808 -0.8554 0.3511
-4.4958 13.2019 -14.4388 0.6900 -0.6213 -0.3714
4.2894 -13.1759 14.6053 -0.6849 0.6167 0.3881
-11.4219 -6.5390 -5.8167 0.9119 -0.0000 0.4104
8.8300 5.6489 12.1793 -0.9993 0.0000 -0.0370
-0.0824 21.6952 10.4892 -0.5652 -0.7779 0.2747
0.0143 -21.7683 -10.4034 0.5663 0.7795 -0.2676

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0885
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7872
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         2.516
_diffrn_ambient_temperature      298.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00 114.00   0.20    3.00    --   30.00  54.00 -30.00  920
  2  ω      2.00  35.00   0.20    3.00    --   30.00  54.00  90.00  165
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0560422000
_diffrn_orient_matrix_UB_12      -0.0080411000
_diffrn_orient_matrix_UB_13      -0.0376898000
_diffrn_orient_matrix_UB_21      0.0198159000
_diffrn_orient_matrix_UB_22      -0.0371690000
_diffrn_orient_matrix_UB_23      0.0028729000
_diffrn_orient_matrix_UB_31      -0.0516412000
_diffrn_orient_matrix_UB_32      -0.0053698000
_diffrn_orient_matrix_UB_33      0.0368917000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2135
_reflns_number_total             4088
_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 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.102
_refine_diff_density_min         -1.304
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4088
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0546
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0490P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1546
_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. Restrained distances
 N2A-C21A \\sim N2B-C21B
 with sigma of 0.02
 C21A-C22A \\sim C21B-C22B
 with sigma of 0.02
 N2A-C22A \\sim N2B-C22B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C22B \\sim C21A \\sim N2A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C22A \\sim C21B \\sim N2B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C22A \\sim C21A \\sim N2A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C22B \\sim C21B \\sim N2B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C21B, C22B, N2B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2A, C21A, C22A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C22A, C21A, N2A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: N2A(0.5) C21A(0.5) C22A(0.5) H22A(0.5) H22B(0.5) H22C(0.5)
 C22B(0.5) H22D(0.5) H22E(0.5) H22F(0.5) N2B(0.5) C21B(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H), C6(HA), C20(HB), C11(HC), C12(HD), C18(HE), C5(HF), C3(HG), C4(HH),
 C10(HI), C17(HJ), C8(HK), C14(HL), C15(HM), C16(HN), C9(HO), C19(HP)
6.b Idealised Me refined as rotating group:
 C22A(H22A,H22B,H22C), C22B(H22D,H22E,H22F)
;
_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
I1 I 0.49086(7) 0.38100(3) 1.00466(5) 0.0577(2) Uani 1 1 d . . . . .
As1 As 0.40216(9) 0.49843(5) 0.75529(6) 0.0400(2) Uani 1 1 d . . . . .
Cu1 Cu 0.36561(12) 0.50043(6) 0.92866(8) 0.0518(3) Uani 1 1 d . . . . .
N1 N 0.1492(9) 0.5037(5) 0.9713(5) 0.061(2) Uani 1 1 d . . . . .
C13 C 0.6088(10) 0.5134(5) 0.7281(6) 0.047(2) Uani 1 1 d . . . . .
C7 C 0.3020(10) 0.5693(4) 0.6670(6) 0.051(2) Uani 1 1 d . . . . .
C2 C 0.2369(11) 0.3714(4) 0.6990(6) 0.054(2) Uani 1 1 d . . . . .
H H 0.178105 0.387483 0.748793 0.065 Uiso 1 1 calc R U . . .
C1 C 0.3620(10) 0.4097(4) 0.6809(6) 0.043(2) Uani 1 1 d . . . . .
C6 C 0.4500(10) 0.3832(5) 0.6089(6) 0.055(2) Uani 1 1 d . . . . .
HA H 0.536600 0.407540 0.595334 0.066 Uiso 1 1 calc R U . . .
C20 C 0.0723(11) 0.5632(5) 0.9739(7) 0.060(3) Uani 1 1 d . . . . .
HB H 0.115405 0.606651 0.956282 0.071 Uiso 1 1 calc R U . . .
C11 C 0.1763(11) 0.6066(5) 0.5133(7) 0.061(3) Uani 1 1 d . . . . .
HC H 0.141965 0.596120 0.448237 0.074 Uiso 1 1 calc R U . . .
C12 C 0.2510(11) 0.5540(5) 0.5704(6) 0.058(3) Uani 1 1 d . . . . .
HD H 0.266638 0.508422 0.543585 0.070 Uiso 1 1 calc R U . . .
C18 C 0.7156(11) 0.4723(6) 0.7767(7) 0.063(3) Uani 1 1 d . . . . .
HE H 0.688233 0.437847 0.822528 0.076 Uiso 1 1 calc R U . . .
C5 C 0.4107(12) 0.3209(5) 0.5568(7) 0.066(3) Uani 1 1 d . . . . .
HF H 0.470538 0.303443 0.508420 0.079 Uiso 1 1 calc R U . . .
C3 C 0.1944(11) 0.3102(5) 0.6464(8) 0.068(3) Uani 1 1 d . . . . .
HG H 0.106330 0.286716 0.658808 0.082 Uiso 1 1 calc R U . . .
C4 C 0.2814(13) 0.2846(5) 0.5771(8) 0.069(3) Uani 1 1 d . . . . .
HH H 0.254975 0.242394 0.542611 0.083 Uiso 1 1 calc R U . . .
C10 C 0.1529(12) 0.6726(5) 0.5511(7) 0.071(3) Uani 1 1 d . . . . .
HI H 0.103088 0.707488 0.511849 0.085 Uiso 1 1 calc R U . . .
C17 C 0.8647(11) 0.4807(6) 0.7594(8) 0.076(3) Uani 1 1 d . . . . .
HJ H 0.935511 0.451053 0.792127 0.092 Uiso 1 1 calc R U . . .
C8 C 0.2764(11) 0.6356(5) 0.7030(8) 0.068(3) Uani 1 1 d . . . . .
HK H 0.309867 0.646297 0.768152 0.082 Uiso 1 1 calc R U . . .
C14 C 0.6508(11) 0.5655(5) 0.6614(7) 0.067(3) Uani 1 1 d . . . . .
HL H 0.579397 0.594496 0.628160 0.080 Uiso 1 1 calc R U . . .
C15 C 0.8015(12) 0.5743(6) 0.6441(8) 0.081(3) Uani 1 1 d . . . . .
HM H 0.829545 0.608622 0.598439 0.097 Uiso 1 1 calc R U . . .
C16 C 0.9078(12) 0.5325(7) 0.6943(9) 0.087(4) Uani 1 1 d . . . . .
HN H 1.007798 0.539320 0.684127 0.104 Uiso 1 1 calc R U . . .
C9 C 0.2016(13) 0.6890(5) 0.6463(8) 0.084(4) Uani 1 1 d . . . . .
HO H 0.185469 0.734550 0.672792 0.101 Uiso 1 1 calc R U . . .
N2A N 0.427(6) 0.205(3) 0.355(4) 0.106(12) Uani 0.5 1 d D U P A 1
C19 C 0.0740(12) 0.4370(6) 0.9974(7) 0.068(3) Uani 1 1 d . . . . .
HP H 0.124811 0.393345 0.994905 0.081 Uiso 1 1 calc R U . . .
C21A C 0.331(6) 0.225(3) 0.305(5) 0.113(14) Uani 0.5 1 d D U P A 1
C22A C 0.183(4) 0.238(2) 0.256(3) 0.159(15) Uani 0.5 1 d D U P A 1
H22A H 0.159553 0.201026 0.208085 0.239 Uiso 0.5 1 calc R U P A 1
H22B H 0.182757 0.284474 0.223458 0.239 Uiso 0.5 1 calc R U P A 1
H22C H 0.110223 0.238367 0.305224 0.239 Uiso 0.5 1 calc R U P A 1
C22B C 0.233(4) 0.263(2) 0.206(3) 0.140(14) Uani 0.5 1 d D U P B 2
H22D H 0.198006 0.227568 0.157549 0.210 Uiso 0.5 1 calc R U P B 2
H22E H 0.288999 0.299261 0.174750 0.210 Uiso 0.5 1 calc R U P B 2
H22F H 0.149167 0.284709 0.235125 0.210 Uiso 0.5 1 calc R U P B 2
N2B N 0.417(7) 0.203(4) 0.335(5) 0.17(2) Uani 0.5 1 d D U P B 2
C21B C 0.327(6) 0.227(4) 0.285(5) 0.136(17) Uani 0.5 1 d D U P B 2


_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 2.6535(12) . ?
I1 Cu1 2.6704(12) 3_667 ?
As1 Cu1 2.3772(13) . ?
As1 C13 1.943(9) . ?
As1 C7 1.950(8) . ?
As1 C1 1.943(8) . ?
Cu1 Cu1 2.995(2) 3_667 ?
Cu1 N1 2.072(8) . ?
N1 C20 1.302(10) . ?
N1 C19 1.460(11) . ?
C13 C18 1.361(12) . ?
C13 C14 1.386(11) . ?
C7 C12 1.379(11) . ?
C7 C8 1.343(11) . ?
C2 C1 1.367(12) . ?
C2 C3 1.375(12) . ?
C1 C6 1.382(11) . ?
C6 C5 1.381(11) . ?
C20 C19 1.399(13) 3_567 ?
C11 C12 1.387(11) . ?
C11 C10 1.343(11) . ?
C18 C17 1.389(13) . ?
C5 C4 1.389(13) . ?
C3 C4 1.344(13) . ?
C10 C9 1.361(12) . ?
C17 C16 1.372(14) . ?
C8 C9 1.394(12) . ?
C14 C15 1.404(13) . ?
C15 C16 1.373(14) . ?
N2A C21A 1.12(3) . ?
C21A C22A 1.47(3) . ?
C22B C21B 1.47(3) . ?
N2B C21B 1.12(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 68.45(4) . 3_667 ?
C13 As1 Cu1 112.2(2) . . ?
C13 As1 C7 101.7(4) . . ?
C7 As1 Cu1 119.9(3) . . ?
C1 As1 Cu1 119.0(2) . . ?
C1 As1 C13 99.9(4) . . ?
C1 As1 C7 100.9(4) . . ?
I1 Cu1 I1 111.55(4) . 3_667 ?
I1 Cu1 Cu1 55.51(4) 3_667 3_667 ?
I1 Cu1 Cu1 56.04(4) . 3_667 ?
As1 Cu1 I1 104.32(5) . 3_667 ?
As1 Cu1 I1 106.41(5) . . ?
As1 Cu1 Cu1 118.09(6) . 3_667 ?
N1 Cu1 I1 107.6(2) . . ?
N1 Cu1 I1 109.2(2) . 3_667 ?
N1 Cu1 As1 117.7(2) . . ?
N1 Cu1 Cu1 124.2(2) . 3_667 ?
C20 N1 Cu1 123.1(7) . . ?
C20 N1 C19 116.7(8) . . ?
C19 N1 Cu1 120.3(7) . . ?
C18 C13 As1 119.3(7) . . ?
C18 C13 C14 119.0(9) . . ?
C14 C13 As1 121.8(7) . . ?
C12 C7 As1 123.4(7) . . ?
C8 C7 As1 118.4(7) . . ?
C8 C7 C12 118.2(8) . . ?
C1 C2 C3 122.7(9) . . ?
C2 C1 As1 118.3(7) . . ?
C2 C1 C6 117.4(8) . . ?
C6 C1 As1 124.3(6) . . ?
C5 C6 C1 120.7(9) . . ?
N1 C20 C19 121.3(9) . 3_567 ?
C10 C11 C12 120.6(9) . . ?
C7 C12 C11 119.9(9) . . ?
C13 C18 C17 121.4(10) . . ?
C6 C5 C4 119.6(10) . . ?
C4 C3 C2 119.4(10) . . ?
C3 C4 C5 120.2(9) . . ?
C11 C10 C9 120.6(9) . . ?
C16 C17 C18 120.2(10) . . ?
C7 C8 C9 122.4(10) . . ?
C13 C14 C15 119.7(10) . . ?
C16 C15 C14 120.5(10) . . ?
C17 C16 C15 119.2(10) . . ?
C10 C9 C8 118.3(9) . . ?
C20 C19 N1 122.0(8) 3_567 . ?
N2A C21A C22A 165(7) . . ?
N2B C21B C22B 169(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.096
_oxdiff_exptl_absorpt_empirical_full_min 0.527
####################################################################### 
# 
# 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_[Cu2Br2(AsPh3)2(bpy)]n_93K
_database_code_depnum_ccdc_archive 'CCDC 2243360'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2023-02-19 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;
_audit_creation_date             2023-02-14
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H19 As Br Cu N'
_chemical_formula_sum            'C23 H19 As Br Cu N'
_chemical_formula_weight         527.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHAsNCuBr
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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   9.1130(6)
_cell_length_b                   9.3168(6)
_cell_length_c                   13.1060(10)
_cell_angle_alpha                105.787(6)
_cell_angle_beta                 107.216(6)
_cell_angle_gamma                93.177(5)
_cell_volume                     1011.55(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2026
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      31.1550
_cell_measurement_theta_min      3.0220
_shelx_estimated_absorpt_T_max   0.652
_shelx_estimated_absorpt_T_min   0.369
_exptl_absorpt_coefficient_mu    4.685
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.924
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             522
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
9 -8 -8 0.0817
9 9 -8 0.0953
9 -9 0 0.0760
-9 5 -9 0.0417
-8 0 17 0.0699
-7 -8 15 0.1011
-5 -11 0 0.1223
2 5 13 0.0474
0 0 -16 0.0327
4 -5 15 0.0641
9 0 -16 0.0510
13 0 -7 0.0534

_exptl_crystal_size_max          0.266
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.1
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
8.5536 -8.2393 -8.1412 0.0829 0.3900 0.9171
8.7608 9.0887 -8.1299 -0.8014 0.5823 -0.1366
9.4181 -9.4541 -0.3446 -0.1713 0.0000 0.9852
-9.0280 4.6563 -8.5680 0.6763 0.3904 -0.6247
-8.0716 0.4548 16.5252 -0.0000 -0.8849 -0.4657
-7.4921 -7.6799 15.3592 0.4059 -0.9116 0.0644
-5.2404 -10.6473 0.4526 0.8850 -0.1881 0.4258
1.8331 4.5970 12.8267 -0.7779 -0.5652 -0.2747
-0.3799 -0.3926 -16.4768 0.5849 0.8050 0.0995
4.3479 -4.9195 14.7028 -0.5371 -0.7393 0.4061
8.7631 0.3119 -16.3177 -0.0935 0.8895 0.4472
12.7894 -0.3589 -7.1250 -0.6412 0.4659 0.6097

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.1144
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8565
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.683
_diffrn_reflns_theta_min         3.044
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  30.00   0.50    6.00    --   30.00  54.00  30.00  200
  2  ω    -71.00 -45.00   0.50    6.00    --   30.00  54.00 150.00   52
  3  ω      7.00  33.00   0.50    6.00    --   30.00  54.00 150.00   52
  4  ω    -74.00 109.00   0.50    6.00    --   30.00  54.00 -90.00  366
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0697598000
_diffrn_orient_matrix_UB_12      -0.0501796000
_diffrn_orient_matrix_UB_13      -0.0326926000
_diffrn_orient_matrix_UB_21      0.0092540000
_diffrn_orient_matrix_UB_22      0.0110169000
_diffrn_orient_matrix_UB_23      -0.0493327000
_diffrn_orient_matrix_UB_31      0.0428518000
_diffrn_orient_matrix_UB_32      -0.0613185000
_diffrn_orient_matrix_UB_33      -0.0055658000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4158
_reflns_number_total             6466
_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 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.437
_refine_diff_density_min         -1.334
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         6466
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0535
_refine_ls_restrained_S_all      0.977
_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)+(0.0352P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1224
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C4(H4), C3(H3), C2(H2), C8(H8), C19(H19), C20(H20), C22(H22),
 C23(H23), C10(H10), C9(H9), C12(H12), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C11(H11)
2.b Fitted hexagon refined as free rotating group:
 C1(C6,C5,C4,C3,C2), C19(C20,C21,C22,C23,N1), C14(C15,C16,C17,C18,C13)
;
_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
Br1 Br 0.67935(5) 0.39093(5) 0.06713(4) 0.01845(12) Uani 1 1 d . . . . .
As1 As 0.48811(5) 0.69933(5) 0.25320(4) 0.01525(12) Uani 1 1 d . . . . .
Cu1 Cu 0.44472(6) 0.49814(6) 0.09038(5) 0.01827(14) Uani 1 1 d . . . . .
C7 C 0.6078(5) 0.8901(5) 0.2722(4) 0.0166(10) Uani 1 1 d . . . . .
C1 C 0.5846(3) 0.6695(4) 0.3985(2) 0.0195(10) Uani 1 1 d G . . . .
C6 C 0.5228(3) 0.7098(3) 0.4856(3) 0.0221(11) Uani 1 1 d G . . . .
H6 H 0.428606 0.751359 0.474989 0.027 Uiso 1 1 calc R U . . .
C5 C 0.5990(4) 0.6892(4) 0.5883(2) 0.0292(12) Uani 1 1 d G . . . .
H5 H 0.556827 0.716725 0.647869 0.035 Uiso 1 1 calc R U . . .
C4 C 0.7369(4) 0.6283(4) 0.6039(2) 0.0374(14) Uani 1 1 d G . . . .
H4 H 0.788944 0.614278 0.674042 0.045 Uiso 1 1 calc R U . . .
C3 C 0.7986(3) 0.5881(4) 0.5167(3) 0.0422(16) Uani 1 1 d G . . . .
H3 H 0.892843 0.546465 0.527335 0.051 Uiso 1 1 calc R U . . .
C2 C 0.7224(4) 0.6086(4) 0.4140(3) 0.0305(13) Uani 1 1 d G . . . .
H2 H 0.764625 0.581097 0.354454 0.037 Uiso 1 1 calc R U . . .
C8 C 0.6854(5) 0.9917(5) 0.3790(4) 0.0221(11) Uani 1 1 d . . . . .
H8 H 0.680757 0.968166 0.444260 0.027 Uiso 1 1 calc R U . . .
C19 C 0.1275(3) 0.3189(3) 0.0059(3) 0.0245(11) Uani 1 1 d G . . . .
H19 H 0.097187 0.404704 -0.016284 0.029 Uiso 1 1 calc R U . . .
C20 C 0.0168(2) 0.1954(3) -0.0177(3) 0.0227(11) Uani 1 1 d G . . . .
H20 H -0.089192 0.196669 -0.055974 0.027 Uiso 1 1 calc R U . . .
C21 C 0.0611(3) 0.0699(3) 0.0148(3) 0.0155(9) Uani 1 1 d G . . . .
C22 C 0.2162(3) 0.0680(3) 0.0708(3) 0.0230(11) Uani 1 1 d G . . . .
H22 H 0.246535 -0.017775 0.092961 0.028 Uiso 1 1 calc R U . . .
C23 C 0.3269(2) 0.1916(3) 0.0944(2) 0.0241(11) Uani 1 1 d G . . . .
H23 H 0.432915 0.190257 0.132652 0.029 Uiso 1 1 calc R U . . .
N1 N 0.2826(3) 0.3170(2) 0.0619(2) 0.0168(8) Uani 1 1 d G . . . .
C10 C 0.7739(6) 1.1631(5) 0.2936(5) 0.0263(12) Uani 1 1 d . . . . .
H10 H 0.829860 1.256327 0.300600 0.032 Uiso 1 1 calc R U . . .
C9 C 0.7697(6) 1.1279(5) 0.3887(5) 0.0259(12) Uani 1 1 d . . . . .
H9 H 0.824092 1.196254 0.460659 0.031 Uiso 1 1 calc R U . . .
C12 C 0.6144(5) 0.9270(5) 0.1784(4) 0.0220(11) Uani 1 1 d . . . . .
H12 H 0.561658 0.858501 0.106162 0.026 Uiso 1 1 calc R U . . .
C14 C 0.2780(3) 0.9147(3) 0.3108(3) 0.0227(11) Uani 1 1 d G . . . .
H14 H 0.361805 0.992034 0.327969 0.027 Uiso 1 1 calc R U . . .
C15 C 0.1382(3) 0.9519(2) 0.3249(3) 0.0250(11) Uani 1 1 d G . . . .
H15 H 0.126365 1.054644 0.351706 0.030 Uiso 1 1 calc R U . . .
C16 C 0.0155(3) 0.8387(3) 0.2999(3) 0.0285(12) Uani 1 1 d G . . . .
H16 H -0.080036 0.864091 0.309515 0.034 Uiso 1 1 calc R U . . .
C17 C 0.0328(3) 0.6883(3) 0.2607(3) 0.0254(12) Uani 1 1 d G . . . .
H17 H -0.050999 0.610927 0.243588 0.030 Uiso 1 1 calc R U . . .
C18 C 0.1727(3) 0.6511(2) 0.2466(3) 0.0211(10) Uani 1 1 d G . . . .
H18 H 0.184439 0.548314 0.219850 0.025 Uiso 1 1 calc R U . . .
C13 C 0.2953(3) 0.7643(3) 0.2717(3) 0.0158(9) Uani 1 1 d G . . . .
C11 C 0.6971(6) 1.0631(5) 0.1878(5) 0.0265(12) Uani 1 1 d . . . . .
H11 H 0.700759 1.087184 0.122628 0.032 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
Br1 Cu1 2.4736(7) . ?
Br1 Cu1 2.5527(8) 2_665 ?
As1 Cu1 2.3378(8) . ?
As1 C7 1.948(4) . ?
As1 C1 1.949(2) . ?
As1 C13 1.950(2) . ?
Cu1 Cu1 2.8429(12) 2_665 ?
Cu1 N1 2.0553(18) . ?
C7 C8 1.405(6) . ?
C7 C12 1.380(7) . ?
C1 C6 1.3900 . ?
C1 C2 1.3900 . ?
C6 C5 1.3900 . ?
C5 C4 1.3900 . ?
C4 C3 1.3900 . ?
C3 C2 1.3900 . ?
C8 C9 1.402(6) . ?
C19 C20 1.3900 . ?
C19 N1 1.3900 . ?
C20 C21 1.3900 . ?
C21 C21 1.548(3) 2 ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C23 N1 1.3900 . ?
C10 C9 1.382(7) . ?
C10 C11 1.389(7) . ?
C12 C11 1.394(6) . ?
C14 C15 1.3900 . ?
C14 C13 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C18 C13 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 Br1 Cu1 68.87(3) . 2_665 ?
C7 As1 Cu1 119.83(14) . . ?
C7 As1 C1 100.82(18) . . ?
C7 As1 C13 101.40(15) . . ?
C1 As1 Cu1 119.10(10) . . ?
C1 As1 C13 100.25(13) . . ?
C13 As1 Cu1 112.33(9) . . ?
Br1 Cu1 Br1 111.13(3) . 2_665 ?
Br1 Cu1 Cu1 54.25(2) 2_665 2_665 ?
Br1 Cu1 Cu1 56.88(2) . 2_665 ?
As1 Cu1 Br1 115.14(3) . . ?
As1 Cu1 Br1 103.68(3) . 2_665 ?
As1 Cu1 Cu1 125.59(3) . 2_665 ?
N1 Cu1 Br1 103.16(8) . 2_665 ?
N1 Cu1 Br1 105.76(8) . . ?
N1 Cu1 As1 117.33(9) . . ?
N1 Cu1 Cu1 116.15(9) . 2_665 ?
C8 C7 As1 121.5(4) . . ?
C12 C7 As1 119.1(3) . . ?
C12 C7 C8 119.4(4) . . ?
C6 C1 As1 122.62(18) . . ?
C6 C1 C2 120.0 . . ?
C2 C1 As1 117.36(18) . . ?
C5 C6 C1 120.0 . . ?
C4 C5 C6 120.0 . . ?
C3 C4 C5 120.0 . . ?
C2 C3 C4 120.0 . . ?
C3 C2 C1 120.0 . . ?
C9 C8 C7 119.5(5) . . ?
C20 C19 N1 120.0 . . ?
C21 C20 C19 120.0 . . ?
C20 C21 C21 120.1(3) . 2 ?
C20 C21 C22 120.0 . . ?
C22 C21 C21 119.9(3) . 2 ?
C23 C22 C21 120.0 . . ?
N1 C23 C22 120.0 . . ?
C19 N1 Cu1 119.09(14) . . ?
C23 N1 Cu1 120.87(14) . . ?
C23 N1 C19 120.0 . . ?
C9 C10 C11 120.5(4) . . ?
C10 C9 C8 120.1(5) . . ?
C7 C12 C11 121.1(5) . . ?
C15 C14 C13 120.0 . . ?
C16 C15 C14 120.0 . . ?
C15 C16 C17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C17 C18 C13 120.0 . . ?
C14 C13 As1 123.38(15) . . ?
C18 C13 As1 116.59(15) . . ?
C18 C13 C14 120.0 . . ?
C10 C11 C12 119.3(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.367
_oxdiff_exptl_absorpt_empirical_full_min 0.716
####################################################################### 
# 
# 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_[Cu2I2(AsPh3)2(bpy)]n_298K
_database_code_depnum_ccdc_archive 'CCDC 2243361'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2023-02-19 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;
_audit_creation_date             2023-02-14
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H19 As Cu I N'
_chemical_formula_sum            'C23 H19 As Cu I N'
_chemical_formula_weight         574.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHAsCuNI
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'
As As 0.0499 2.0058 '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                   9.2707(6)
_cell_length_b                   9.4440(7)
_cell_length_c                   13.4050(8)
_cell_angle_alpha                107.068(6)
_cell_angle_beta                 106.860(5)
_cell_angle_gamma                92.999(5)
_cell_volume                     1061.54(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2444
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      29.1970
_cell_measurement_theta_min      3.2140
_shelx_estimated_absorpt_T_max   0.602
_shelx_estimated_absorpt_T_min   0.398
_exptl_absorpt_coefficient_mu    4.037
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             558
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
8 -9 -8 0.0835
11 6 -6 0.1713
6 -12 0 0.0852
-12 6 0 0.0507
0 -1 17 0.1044
-2 -4 -13 0.0515
-7 7 12 0.0742
-6 11 5 0.0622
-5 -12 5 0.0783
0 -13 6 0.0762
-2 -12 13 0.0787
-2 12 -12 0.0755
-4 7 -15 0.0428
-8 -1 17 0.0704
2 -11 13 0.0687
-2 -7 18 0.0569

_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
8.2758 -8.5741 -8.0155 0.8109 -0.4682 -0.3511
11.4185 5.6988 -5.7056 -0.1487 0.0316 -0.9884
5.9205 -12.0322 0.3490 0.9880 -0.1038 -0.1146
-11.6718 6.1670 -0.4367 -0.6917 -0.1470 0.7071
0.0679 -0.5518 17.3148 0.0000 0.9981 -0.0624
-1.9263 -4.2356 -13.2687 0.2932 -0.9023 0.3162
-6.6275 6.6158 12.3836 -0.6456 0.7170 0.2631
-5.6512 10.8217 5.1497 -0.9085 0.4045 0.1047
-5.4489 -11.6233 4.9041 0.7032 -0.0739 0.7071
-0.0517 -13.2850 6.4686 0.9346 0.0982 0.3417
-1.8415 -11.9892 12.7940 0.7884 0.4552 0.4138
-1.9319 11.8126 -12.0385 -0.8588 -0.4958 -0.1293
-3.9181 7.4314 -14.9544 -0.5809 -0.7996 0.1521
-8.1422 -0.5994 17.1923 -0.1730 0.8139 0.5547
2.0525 -11.0712 13.2627 0.8054 0.5851 0.0948
-1.6459 -6.6286 18.2558 0.3959 0.8893 0.2290

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.865
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8840
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.700
_diffrn_reflns_theta_min         3.002
_diffrn_ambient_temperature      298.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00  16.20   0.30    4.50    --   30.00  54.00-150.00  294
  2  ω     85.00 110.50   0.30    4.50    --   30.00  54.00-150.00   85
  3  ω    -73.00 109.10   0.30    4.50    --   30.00  54.00  60.00  607
  4  ω      3.00  34.80   0.30    4.50    --   30.00  54.00 -30.00  106
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0215215000
_diffrn_orient_matrix_UB_12      -0.0715893000
_diffrn_orient_matrix_UB_13      -0.0023658000
_diffrn_orient_matrix_UB_21      0.0214449000
_diffrn_orient_matrix_UB_22      0.0208713000
_diffrn_orient_matrix_UB_23      0.0582228000
_diffrn_orient_matrix_UB_31      -0.0749398000
_diffrn_orient_matrix_UB_32      -0.0274696000
_diffrn_orient_matrix_UB_33      -0.0041843000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4605
_reflns_number_total             6758
_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 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         6758
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0339
_refine_ls_restrained_S_all      0.981
_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)+(0.0203P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0718
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C11(H11), C10(H10), C9(H9), C8(H8), C19(H19), C23(H23), C20(H20),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C22(H22), C5(H5), C4(H4),
 C3(H3), C2(H2), C6(H6)
2.b Fitted hexagon refined as free rotating group:
 C7(C12,C11,C10,C9,C8), C14(C15,C16,C17,C18,C13), C5(C4,C3,C2,C1,C6)
;
_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
I1 I 0.30999(2) 0.61402(2) 0.92924(2) 0.04049(7) Uani 1 1 d . . . . .
As1 As 0.51220(3) 0.30413(3) 0.74636(3) 0.03329(8) Uani 1 1 d . . . . .
Cu1 Cu 0.56181(4) 0.50631(4) 0.91247(4) 0.04041(11) Uani 1 1 d . . . . .
N1 N 0.7221(3) 0.6849(3) 0.9395(2) 0.0358(6) Uani 1 1 d . . . . .
C7 C 0.3903(2) 0.11660(17) 0.72473(17) 0.0340(7) Uani 1 1 d G . . . .
C12 C 0.3820(2) 0.0833(2) 0.81745(14) 0.0489(9) Uani 1 1 d G . . . .
H12 H 0.431646 0.150945 0.887316 0.059 Uiso 1 1 calc R U . . .
C11 C 0.2994(3) -0.0510(3) 0.80575(17) 0.0582(10) Uani 1 1 d G . . . .
H11 H 0.293834 -0.073275 0.867791 0.070 Uiso 1 1 calc R U . . .
C10 C 0.2252(3) -0.15208(19) 0.7013(2) 0.0580(11) Uani 1 1 d G . . . .
H10 H 0.169942 -0.241958 0.693508 0.070 Uiso 1 1 calc R U . . .
C9 C 0.2335(2) -0.1188(2) 0.60861(16) 0.0594(11) Uani 1 1 d G . . . .
H9 H 0.183862 -0.186421 0.538750 0.071 Uiso 1 1 calc R U . . .
C8 C 0.3161(3) 0.0155(2) 0.62031(14) 0.0482(9) Uani 1 1 d G . . . .
H8 H 0.321674 0.037799 0.558273 0.058 Uiso 1 1 calc R U . . .
C21 C 0.9415(3) 0.9341(3) 0.9868(3) 0.0324(7) Uani 1 1 d . . . . .
C19 C 0.8682(4) 0.6917(4) 0.9939(3) 0.0473(9) Uani 1 1 d . . . . .
H19 H 0.897496 0.610846 1.016993 0.057 Uiso 1 1 calc R U . . .
C23 C 0.6853(4) 0.8038(4) 0.9080(3) 0.0483(9) Uani 1 1 d . . . . .
H23 H 0.583905 0.803294 0.869670 0.058 Uiso 1 1 calc R U . . .
C20 C 0.9795(3) 0.8111(3) 1.0185(3) 0.0457(9) Uani 1 1 d . . . . .
H20 H 1.080229 0.808439 1.056421 0.055 Uiso 1 1 calc R U . . .
C14 C 0.7160(2) 0.08686(19) 0.6888(2) 0.0459(9) Uani 1 1 d G . . . .
H14 H 0.635927 0.012647 0.674763 0.055 Uiso 1 1 calc R U . . .
C15 C 0.8524(3) 0.0477(2) 0.6735(2) 0.0613(11) Uani 1 1 d G . . . .
H15 H 0.863467 -0.052780 0.649105 0.074 Uiso 1 1 calc R U . . .
C16 C 0.97207(19) 0.1586(3) 0.6945(2) 0.0635(12) Uani 1 1 d G . . . .
H16 H 1.063277 0.132350 0.684190 0.076 Uiso 1 1 calc R U . . .
C17 C 0.9555(2) 0.3087(2) 0.7309(2) 0.0602(11) Uani 1 1 d G . . . .
H17 H 1.035550 0.382908 0.744934 0.072 Uiso 1 1 calc R U . . .
C18 C 0.8191(2) 0.34790(17) 0.7462(2) 0.0468(9) Uani 1 1 d G . . . .
H18 H 0.808012 0.448338 0.770593 0.056 Uiso 1 1 calc R U . . .
C13 C 0.69941(18) 0.2370(2) 0.72522(19) 0.0358(7) Uani 1 1 d G . . . .
C22 C 0.7900(4) 0.9273(4) 0.9295(3) 0.0493(9) Uani 1 1 d . . . . .
H22 H 0.758083 1.006540 0.905026 0.059 Uiso 1 1 calc R U . . .
C5 C 0.3972(4) 0.3127(3) 0.41899(17) 0.0657(11) Uani 1 1 d G . . . .
H5 H 0.436220 0.285010 0.360637 0.079 Uiso 1 1 calc R U . . .
C4 C 0.2627(3) 0.3742(3) 0.40665(19) 0.0808(14) Uani 1 1 d G . . . .
H4 H 0.211680 0.387579 0.340033 0.097 Uiso 1 1 calc R U . . .
C3 C 0.2044(3) 0.4155(3) 0.4939(3) 0.0871(15) Uani 1 1 d G . . . .
H3 H 0.114394 0.456663 0.485608 0.105 Uiso 1 1 calc R U . . .
C2 C 0.2806(3) 0.3955(3) 0.5934(2) 0.0672(12) Uani 1 1 d G . . . .
H2 H 0.241647 0.423177 0.651790 0.081 Uiso 1 1 calc R U . . .
C1 C 0.4152(2) 0.3340(3) 0.60578(16) 0.0380(7) Uani 1 1 d G . . . .
C6 C 0.4735(2) 0.2926(2) 0.5186(2) 0.0501(9) Uani 1 1 d G . . . .
H6 H 0.563475 0.251523 0.526821 0.060 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
I1 Cu1 2.6370(4) . ?
I1 Cu1 2.7019(5) 2_667 ?
As1 Cu1 2.3735(5) . ?
As1 C7 1.9484(15) . ?
As1 C13 1.9467(14) . ?
As1 C1 1.9483(18) . ?
Cu1 Cu1 2.9232(8) 2_667 ?
Cu1 N1 2.062(2) . ?
N1 C19 1.327(4) . ?
N1 C23 1.338(4) . ?
C7 C12 1.3900 . ?
C7 C8 1.3900 . ?
C12 C11 1.3900 . ?
C11 C10 1.3900 . ?
C10 C9 1.3900 . ?
C9 C8 1.3900 . ?
C21 C21 1.494(5) 2_777 ?
C21 C20 1.378(4) . ?
C21 C22 1.380(4) . ?
C19 C20 1.381(4) . ?
C23 C22 1.381(4) . ?
C14 C15 1.3900 . ?
C14 C13 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C18 C13 1.3900 . ?
C5 C4 1.3900 . ?
C5 C6 1.3900 . ?
C4 C3 1.3900 . ?
C3 C2 1.3900 . ?
C2 C1 1.3900 . ?
C1 C6 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 66.383(16) . 2_667 ?
C7 As1 Cu1 119.87(6) . . ?
C13 As1 Cu1 111.74(6) . . ?
C13 As1 C7 101.88(8) . . ?
C13 As1 C1 100.85(10) . . ?
C1 As1 Cu1 119.59(7) . . ?
C1 As1 C7 99.90(10) . . ?
I1 Cu1 I1 113.618(16) . 2_667 ?
I1 Cu1 Cu1 55.745(16) 2_667 2_667 ?
I1 Cu1 Cu1 57.872(14) . 2_667 ?
As1 Cu1 I1 103.647(17) . 2_667 ?
As1 Cu1 I1 111.213(18) . . ?
As1 Cu1 Cu1 122.99(2) . 2_667 ?
N1 Cu1 I1 107.28(7) . . ?
N1 Cu1 I1 104.22(8) . 2_667 ?
N1 Cu1 As1 116.83(7) . . ?
N1 Cu1 Cu1 119.67(8) . 2_667 ?
C19 N1 Cu1 121.6(2) . . ?
C19 N1 C23 115.7(3) . . ?
C23 N1 Cu1 122.6(2) . . ?
C12 C7 As1 118.15(12) . . ?
C12 C7 C8 120.0 . . ?
C8 C7 As1 121.83(12) . . ?
C11 C12 C7 120.0 . . ?
C10 C11 C12 120.0 . . ?
C11 C10 C9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C9 C8 C7 120.0 . . ?
C20 C21 C21 121.5(4) . 2_777 ?
C20 C21 C22 116.0(3) . . ?
C22 C21 C21 122.5(4) . 2_777 ?
N1 C19 C20 124.3(3) . . ?
N1 C23 C22 123.4(3) . . ?
C21 C20 C19 120.0(3) . . ?
C15 C14 C13 120.0 . . ?
C16 C15 C14 120.0 . . ?
C15 C16 C17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C13 C18 C17 120.0 . . ?
C14 C13 As1 123.36(11) . . ?
C18 C13 As1 116.63(11) . . ?
C18 C13 C14 120.0 . . ?
C21 C22 C23 120.5(3) . . ?
C4 C5 C6 120.0 . . ?
C5 C4 C3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C1 C2 C3 120.0 . . ?
C2 C1 As1 117.57(14) . . ?
C6 C1 As1 122.41(14) . . ?
C6 C1 C2 120.0 . . ?
C1 C6 C5 120.0 . . ?

_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 1.502
_oxdiff_exptl_absorpt_empirical_full_min 0.743
####################################################################### 
# 
# 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_[Cu2Br2(AsPh3)2(prz)]n_93K
_database_code_depnum_ccdc_archive 'CCDC 2243356'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2023-05-31 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT026_Cu2Br2AsPh32przn_93K 
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        45% Check 
RESPONSE: It was difficult to grow single crystals with high quality, 
though we had tried many times. Thermal restraints were employed in 
refinement to treat weak data for a better structural model.
;
_vrf_PLAT341_Cu2Br2AsPh32przn_93K 
;
PROBLEM: Low Bond Precision on C-C Bonds ...............        0.00825 Ang. 
RESPONSE: This Alert C is also likely related to the weak diffraction
of the crystal.
;
# end Validation Reply Form

_audit_creation_date             2021-09-09
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H17 As Br Cu N, C2 H3 N'
_chemical_formula_sum            'C22 H20 As Br Cu N2'
_chemical_formula_weight         530.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHAsCuBrN
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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.9514(9)
_cell_length_b                   17.5709(12)
_cell_length_c                   13.4058(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.449(7)
_cell_angle_gamma                90
_cell_volume                     2104.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1776
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      27.8250
_cell_measurement_theta_min      2.9080
_shelx_estimated_absorpt_T_max   0.477
_shelx_estimated_absorpt_T_min   0.346
_exptl_absorpt_coefficient_mu    4.505
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1052
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -2 -1 0.1302
0 1 0 0.1162
0 -1 0 0.1233
0 2 1 0.1217
0 -2 -1 0.0805
0 1 1 0.1446
1 -17 -13 0.0701
-8 16 8 0.1558
8 -16 -8 0.0728
-11 0 11 0.1733
11 0 -11 0.0457
-1 13 -16 0.0704
-9 17 0 0.1329
-8 -17 8 0.1436
-6 -5 17 0.1544
8 -18 1 0.0931
10 -5 10 0.1463
8 17 -8 0.0489

_exptl_crystal_size_max          0.299
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.193
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0021 -1.9897 -0.9983 0.0205 -0.0998 -0.0753
0.0001 1.0001 0.0016 -0.0189 0.0347 -0.0082
-0.0001 -1.0001 -0.0016 0.0189 -0.0347 0.0082
0.0015 1.9919 1.0013 -0.0693 0.0618 0.0256
-0.0015 -1.9919 -1.0013 0.0693 -0.0618 -0.0256
0.0014 0.9919 0.9997 -0.0504 0.0271 0.0338
1.0095 -17.3351 -13.4678 0.8041 -0.4642 -0.3714
-7.9992 16.3986 8.2276 -0.9607 0.2042 -0.1881
7.9436 -16.3795 -8.3772 0.9624 -0.2046 0.1789
-10.8631 -0.1948 10.6132 -0.8622 -0.4978 -0.0939
10.7167 0.3097 -10.9579 0.8638 0.4987 0.0712
-1.3930 13.4516 -15.5609 0.1714 0.5276 -0.8321
-9.0644 17.1676 0.0945 -0.7692 0.2499 -0.5882
-7.9310 -17.0325 7.6896 -0.3083 -0.9489 0.0680
-5.7333 -5.1616 16.8641 -0.7167 -0.5207 0.4640
8.3469 -18.4475 0.6540 0.7347 -0.3271 0.5944
9.9514 -4.6054 10.1285 0.2506 0.1447 0.9572
7.9428 17.0266 -7.6689 0.3083 0.9490 -0.0665

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.1403
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10756
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.756
_diffrn_reflns_theta_min         2.664
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00 110.00   0.10    4.00    --   30.00  54.00-120.00 1840
  2  ω     42.00  68.00   0.10    4.00    --   30.00  54.00  90.00  260
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0487188000
_diffrn_orient_matrix_UB_12      -0.0189047000
_diffrn_orient_matrix_UB_13      -0.0317191000
_diffrn_orient_matrix_UB_21      0.0380465000
_diffrn_orient_matrix_UB_22      0.0346860000
_diffrn_orient_matrix_UB_23      -0.0073240000
_diffrn_orient_matrix_UB_31      0.0497310000
_diffrn_orient_matrix_UB_32      -0.0082334000
_diffrn_orient_matrix_UB_33      0.0419014000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3106
_reflns_number_total             6888
_reflns_odcompleteness_completeness 99.84
_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 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.866
_refine_diff_density_min         -1.450
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         6888
_refine_ls_number_restraints     129
_refine_ls_R_factor_all          0.1959
_refine_ls_R_factor_gt           0.0821
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0646P)²+14.5383P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1788
_refine_ls_wR_factor_ref         0.2280
_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. Uiso/Uaniso restraints and constraints
N1 \\sim C20 \\sim C19: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
3. Rigid body (RIGU) restrains
 C5, C4, C2, C3, C1, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C17, C18, C13, C15, C16, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C9, C8, C7, C12, C11, C10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C22, C21, N2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C18(H18), C17(H17), C16(H16), C15(H15), C2(H2), C3(H3), C4(H4),
 C5(H5), C6(H6), C20(H20), C10(H10), C11(H11), C12(H12), C8(H8), C9(H9),
 C19(H19)
4.b Fitted hexagon refined as free rotating group:
 C14(C13,C18,C17,C16,C15), C1(C2,C3,C4,C5,C6), C10(C11,C12,C7,C8,C9)
4.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_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
As1 As 0.40220(9) 0.49666(5) 0.75520(5) 0.02090(19) Uani 1 1 d . . . . .
Br1 Br 0.48851(13) 0.38783(5) 1.00837(7) 0.0371(3) Uani 1 1 d . . . . .
Cu1 Cu 0.36374(11) 0.49928(7) 0.92614(7) 0.0280(2) Uani 1 1 d . . . . .
C14 C 0.6508(5) 0.5621(3) 0.6530(4) 0.0268(17) Uani 1 1 d G . . . .
H14 H 0.576883 0.589931 0.614485 0.032 Uiso 1 1 calc R U . . .
C13 C 0.6085(4) 0.5126(3) 0.7272(4) 0.0214(15) Uani 1 1 d G . . . .
C18 C 0.7166(6) 0.4719(3) 0.7836(3) 0.0270(16) Uani 1 1 d G . . . .
H18 H 0.687680 0.438119 0.834245 0.032 Uiso 1 1 calc R U . . .
C17 C 0.8670(5) 0.4807(3) 0.7658(4) 0.033(2) Uani 1 1 d G . . . .
H17 H 0.940922 0.452821 0.804335 0.039 Uiso 1 1 calc R U . . .
C16 C 0.9093(4) 0.5301(3) 0.6916(4) 0.0339(19) Uani 1 1 d G . . . .
H16 H 1.012147 0.536077 0.679501 0.041 Uiso 1 1 calc R U . . .
C15 C 0.8012(6) 0.5708(3) 0.6353(4) 0.0327(19) Uani 1 1 d G . . . .
H15 H 0.830130 0.604633 0.584575 0.039 Uiso 1 1 calc R U . . .
C1 C 0.3556(6) 0.4055(2) 0.6767(3) 0.0204(15) Uani 1 1 d G . . . .
C2 C 0.2179(5) 0.3710(3) 0.6883(4) 0.0247(16) Uani 1 1 d G . . . .
H2 H 0.152351 0.390877 0.734954 0.030 Uiso 1 1 calc R U . . .
C3 C 0.1763(5) 0.3074(3) 0.6316(4) 0.0311(18) Uani 1 1 d G . . . .
H3 H 0.082225 0.283799 0.639477 0.037 Uiso 1 1 calc R U . . .
C4 C 0.2723(6) 0.2783(2) 0.5633(4) 0.0284(17) Uani 1 1 d G . . . .
H4 H 0.243797 0.234783 0.524545 0.034 Uiso 1 1 calc R U . . .
C5 C 0.4099(6) 0.3127(3) 0.5518(4) 0.0326(19) Uani 1 1 d G . . . .
H5 H 0.475496 0.292846 0.505089 0.039 Uiso 1 1 calc R U . . .
C6 C 0.4516(5) 0.3764(3) 0.6085(4) 0.0277(17) Uani 1 1 d G . . . .
H6 H 0.545625 0.399925 0.600565 0.033 Uiso 1 1 calc R U . . .
C20 C 0.0717(11) 0.5664(5) 0.9739(7) 0.034(2) Uani 1 1 d . U . . .
H20 H 0.116433 0.612918 0.955372 0.041 Uiso 1 1 calc R U . . .
N1 N 0.1526(10) 0.5060(7) 0.9709(6) 0.060(3) Uani 1 1 d . U . . .
C10 C 0.1514(7) 0.6855(3) 0.5584(4) 0.039(2) Uani 1 1 d G . . . .
H10 H 0.099914 0.723922 0.520234 0.047 Uiso 1 1 calc R U . . .
C11 C 0.1968(8) 0.6989(3) 0.6578(4) 0.050(3) Uani 1 1 d G . . . .
H11 H 0.176418 0.746560 0.687586 0.061 Uiso 1 1 calc R U . . .
C12 C 0.2721(7) 0.6426(3) 0.7137(3) 0.041(3) Uani 1 1 d G . . . .
H12 H 0.303147 0.651813 0.781623 0.049 Uiso 1 1 calc R U . . .
C7 C 0.3019(6) 0.5729(3) 0.6701(4) 0.0262(17) Uani 1 1 d G . . . .
C8 C 0.2565(7) 0.5594(2) 0.5707(4) 0.0278(17) Uani 1 1 d G . . . .
H8 H 0.276869 0.511786 0.540957 0.033 Uiso 1 1 calc R U . . .
C9 C 0.1812(7) 0.6157(3) 0.5149(3) 0.0323(19) Uani 1 1 d G . . . .
H9 H 0.150140 0.606533 0.446918 0.039 Uiso 1 1 calc R U . . .
N2 N 0.4143(14) 0.2072(6) 0.3375(8) 0.063(3) Uani 1 1 d . . . . .
C21 C 0.333(2) 0.2334(8) 0.2852(12) 0.081(5) Uani 1 1 d . . . . .
C22 C 0.236(2) 0.2697(11) 0.2055(12) 0.113(6) Uani 1 1 d . . . . .
H22A H 0.282393 0.317047 0.184335 0.169 Uiso 1 1 calc R U . . .
H22B H 0.138045 0.281046 0.231145 0.169 Uiso 1 1 calc R U . . .
H22C H 0.222801 0.235066 0.148366 0.169 Uiso 1 1 calc R U . . .
C19 C 0.0739(14) 0.4304(9) 0.9984(9) 0.064(4) Uani 1 1 d . U . . .
H19 H 0.125095 0.383104 0.996060 0.077 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
As1 Cu1 2.3382(12) . ?
As1 C13 1.927(4) . ?
As1 C1 1.948(4) . ?
As1 C7 1.943(4) . ?
Br1 Cu1 2.5130(14) 3_667 ?
Br1 Cu1 2.4798(14) . ?
Cu1 Cu1 3.0482(19) 3_667 ?
Cu1 N1 2.020(9) . ?
C14 C13 1.3900 . ?
C14 C15 1.3900 . ?
C13 C18 1.3900 . ?
C18 C17 1.3900 . ?
C17 C16 1.3900 . ?
C16 C15 1.3900 . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C20 N1 1.286(13) . ?
C20 C19 1.378(15) 3_567 ?
N1 C19 1.559(17) . ?
C10 C11 1.3900 . ?
C10 C9 1.3900 . ?
C11 C12 1.3900 . ?
C12 C7 1.3900 . ?
C7 C8 1.3900 . ?
C8 C9 1.3900 . ?
N2 C21 1.082(17) . ?
C21 C22 1.48(2) . ?

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
C13 As1 Cu1 112.80(15) . . ?
C13 As1 C1 101.0(2) . . ?
C13 As1 C7 101.5(2) . . ?
C1 As1 Cu1 120.40(15) . . ?
C7 As1 Cu1 118.13(17) . . ?
C7 As1 C1 100.0(2) . . ?
Cu1 Br1 Cu1 75.25(4) . 3_667 ?
As1 Cu1 Br1 109.34(5) . . ?
As1 Cu1 Br1 104.63(5) . 3_667 ?
As1 Cu1 Cu1 118.53(6) . 3_667 ?
Br1 Cu1 Br1 104.75(4) . 3_667 ?
Br1 Cu1 Cu1 52.87(4) . 3_667 ?
Br1 Cu1 Cu1 51.88(4) 3_667 3_667 ?
N1 Cu1 As1 119.2(2) . . ?
N1 Cu1 Br1 109.4(3) . 3_667 ?
N1 Cu1 Br1 108.6(3) . . ?
N1 Cu1 Cu1 122.2(2) . 3_667 ?
C13 C14 C15 120.0 . . ?
C14 C13 As1 122.4(3) . . ?
C14 C13 C18 120.0 . . ?
C18 C13 As1 117.6(3) . . ?
C13 C18 C17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C17 C16 C15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C2 C1 As1 117.4(3) . . ?
C2 C1 C6 120.0 . . ?
C6 C1 As1 122.5(3) . . ?
C1 C2 C3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C5 C4 C3 120.0 . . ?
C4 C5 C6 120.0 . . ?
C5 C6 C1 120.0 . . ?
N1 C20 C19 125.9(11) . 3_567 ?
C20 N1 Cu1 126.6(9) . . ?
C20 N1 C19 115.6(9) . . ?
C19 N1 Cu1 117.7(8) . . ?
C11 C10 C9 120.0 . . ?
C12 C11 C10 120.0 . . ?
C7 C12 C11 120.0 . . ?
C12 C7 As1 117.0(3) . . ?
C12 C7 C8 120.0 . . ?
C8 C7 As1 122.9(3) . . ?
C9 C8 C7 120.0 . . ?
C8 C9 C10 120.0 . . ?
N2 C21 C22 173(2) . . ?
C20 C19 N1 118.5(12) 3_567 . ?


_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 1.493
_oxdiff_exptl_absorpt_empirical_full_min 0.735
####################################################################### 
# 
# 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_[Cu2I2(AsPh3)2(bpy)]n_93K
_database_code_depnum_ccdc_archive 'CCDC 2243362'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2023-02-19 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;
_audit_creation_date             2021-04-12
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H19 As Cu I N'
_chemical_formula_sum            'C23 H19 As Cu I N'
_chemical_formula_weight         574.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         C56H46As2Cu2I2N4
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'
As As 0.0499 2.0058 '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                   9.2109(4)
_cell_length_b                   9.4136(4)
_cell_length_c                   13.2644(5)
_cell_angle_alpha                106.910(4)
_cell_angle_beta                 107.494(4)
_cell_angle_gamma                92.513(3)
_cell_volume                     1038.58(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3545
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      32.5820
_cell_measurement_theta_min      3.0120
_shelx_estimated_absorpt_T_max   0.660
_shelx_estimated_absorpt_T_min   0.425
_exptl_absorpt_coefficient_mu    4.126
_exptl_absorpt_correction_T_max  0.733
_exptl_absorpt_correction_T_min  0.527
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             558
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 -1 0.0526
1 0 0 0.0835
1 1 -1 0.1326
2 1 -2 0.1106
1 2 -2 0.1328
0 0 1 0.0392
1 2 -18 0.0600
6 12 -6 0.1430
6 -2 13 0.0521
-12 0 0 0.0896
6 -12 7 0.0714
12 0 -13 0.0774
0 -10 -6 0.0783
-7 4 -12 0.0428
-11 8 4 0.0664
11 -5 -10 0.0781
-10 -7 6 0.0912
-7 8 9 0.0659
12 -6 0 0.0685

_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0000 1.0000 -1.0000 0.0184 0.1116 0.0446
1.0000 -0.0000 0.0000 -0.0010 -0.0766 0.0282
1.0000 1.0000 -1.0000 0.0163 -0.0415 0.1010
2.0000 1.0000 -2.0000 0.0703 -0.0967 0.1332
1.0000 2.0000 -2.0000 0.0337 -0.0065 0.1738
0.0000 0.0000 1.0000 -0.0550 -0.0214 -0.0040
1.3576 1.5468 -17.9631 0.9284 0.3017 0.2169
5.6077 11.6084 -5.5583 -0.1371 -0.1522 0.9788
5.7494 -1.5864 13.1429 -0.6691 -0.7431 0.0000
-12.3017 0.2859 0.0354 0.0000 0.9450 -0.3271
5.5275 -11.8224 6.6014 0.0763 -0.7255 -0.6839
11.6431 -0.0091 -12.7173 0.6878 -0.6193 0.3786
-0.2831 -10.4965 -5.6661 0.7071 -0.0000 -0.7071
-7.0748 4.4146 -11.8731 0.4942 0.8560 0.1521
-10.8596 7.5323 3.9623 -0.4903 0.8492 0.1961
10.7282 -4.9974 -10.2918 0.7431 -0.6691 0.0000
-10.4651 -7.2815 6.2655 -0.0597 0.5679 -0.8209
-7.1605 8.4922 9.0961 -0.8126 0.4692 0.3457
11.8298 -5.5498 -0.1994 0.2077 -0.9770 -0.0476

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0779
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.862
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8597
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.561
_diffrn_reflns_theta_min         3.029
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     90.00 117.00   0.50    6.00    --   30.00  54.00-120.00   54
  2  ω    -71.00  33.00   0.50    6.00    --   30.00  54.00   0.00  208
  3  ω    -70.00  33.00   0.50    6.00    --   30.00  54.00 120.00  206
  4  ω    -68.00  33.00   0.50    6.00    --   30.00  54.00-120.00  202
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0010332000
_diffrn_orient_matrix_UB_12      -0.0376466000
_diffrn_orient_matrix_UB_13      -0.0550041000
_diffrn_orient_matrix_UB_21      -0.0765625000
_diffrn_orient_matrix_UB_22      0.0136202000
_diffrn_orient_matrix_UB_23      -0.0214066000
_diffrn_orient_matrix_UB_31      0.0281777000
_diffrn_orient_matrix_UB_32      0.0687784000
_diffrn_orient_matrix_UB_33      -0.0040245000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4807
_reflns_number_total             6518
_reflns_odcompleteness_completeness 99.88
_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 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.749
_refine_diff_density_min         -1.078
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         6518
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0392
_refine_ls_restrained_S_all      0.982
_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)+(0.0196P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0758
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C12(H12), C23(H23), C18(H18), C20(H20), C6(H6), C8(H8), C11(H11),
 C17(H17), C14(H14), C9(H9), C22(H22), C5(H5), C16(H16), C2(H2), C10(H10),
 C4(H4), C15(H15), C3(H3)
;
_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
I1 I 0.30637(3) 0.61592(2) 0.92779(2) 0.01562(6) Uani 1 1 d . . . . .
As1 As 0.51055(4) 0.30428(4) 0.74658(3) 0.01251(8) Uani 1 1 d . . . . .
Cu1 Cu 0.56040(5) 0.50696(5) 0.91329(4) 0.01526(10) Uani 1 1 d . . . . .
N1 N 0.7191(3) 0.6849(3) 0.9398(3) 0.0140(6) Uani 1 1 d . . . . .
C13 C 0.6989(4) 0.2331(4) 0.7265(3) 0.0127(7) Uani 1 1 d . . . . .
C19 C 0.8700(4) 0.6904(4) 0.9947(3) 0.0181(8) Uani 1 1 d . . . . .
H19 H 0.901420 0.606759 1.017677 0.022 Uiso 1 1 calc R U . . .
C7 C 0.3880(4) 0.1170(4) 0.7250(3) 0.0132(7) Uani 1 1 d . . . . .
C12 C 0.3768(4) 0.0828(4) 0.8170(3) 0.0172(8) Uani 1 1 d . . . . .
H12 H 0.425919 0.152136 0.889511 0.021 Uiso 1 1 calc R U . . .
C1 C 0.4151(4) 0.3337(4) 0.6031(3) 0.0155(7) Uani 1 1 d . . . . .
C23 C 0.6810(4) 0.8049(4) 0.9077(3) 0.0184(8) Uani 1 1 d . . . . .
H23 H 0.576086 0.804853 0.868316 0.022 Uiso 1 1 calc R U . . .
C18 C 0.8221(4) 0.3415(4) 0.7499(3) 0.0181(8) Uani 1 1 d . . . . .
H18 H 0.813817 0.444743 0.778171 0.022 Uiso 1 1 calc R U . . .
C20 C 0.9804(4) 0.8093(4) 1.0192(3) 0.0171(8) Uani 1 1 d . . . . .
H20 H 1.084453 0.806072 1.058577 0.021 Uiso 1 1 calc R U . . .
C6 C 0.4756(4) 0.2937(4) 0.5162(3) 0.0181(8) Uani 1 1 d . . . . .
H6 H 0.568762 0.251681 0.526494 0.022 Uiso 1 1 calc R U . . .
C8 C 0.3143(4) 0.0153(4) 0.6190(3) 0.0184(8) Uani 1 1 d . . . . .
H8 H 0.320513 0.038358 0.555124 0.022 Uiso 1 1 calc R U . . .
C11 C 0.2943(4) -0.0520(4) 0.8047(4) 0.0222(9) Uani 1 1 d . . . . .
H11 H 0.287040 -0.074619 0.868452 0.027 Uiso 1 1 calc R U . . .
C17 C 0.9574(4) 0.2994(4) 0.7322(3) 0.0222(9) Uani 1 1 d . . . . .
H17 H 1.040164 0.374052 0.746002 0.027 Uiso 1 1 calc R U . . .
C14 C 0.7144(4) 0.0814(4) 0.6896(3) 0.0180(8) Uani 1 1 d . . . . .
H14 H 0.631278 0.006475 0.674538 0.022 Uiso 1 1 calc R U . . .
C9 C 0.2316(5) -0.1201(4) 0.6058(4) 0.0227(9) Uani 1 1 d . . . . .
H9 H 0.181730 -0.189097 0.533371 0.027 Uiso 1 1 calc R U . . .
C21 C 0.9419(4) 0.9343(4) 0.9872(3) 0.0130(7) Uani 1 1 d . . . . .
C22 C 0.7858(4) 0.9287(4) 0.9288(3) 0.0195(8) Uani 1 1 d . . . . .
H22 H 0.751900 1.010083 0.903711 0.023 Uiso 1 1 calc R U . . .
C5 C 0.4021(5) 0.3141(4) 0.4146(3) 0.0250(9) Uani 1 1 d . . . . .
H5 H 0.445117 0.286517 0.356145 0.030 Uiso 1 1 calc R U . . .
C16 C 0.9722(4) 0.1484(4) 0.6945(4) 0.0242(9) Uani 1 1 d . . . . .
H16 H 1.064664 0.119742 0.682189 0.029 Uiso 1 1 calc R U . . .
C2 C 0.2794(5) 0.3974(4) 0.5864(4) 0.0264(9) Uani 1 1 d . . . . .
H2 H 0.237140 0.427793 0.645154 0.032 Uiso 1 1 calc R U . . .
C10 C 0.2225(5) -0.1534(4) 0.6986(4) 0.0231(9) Uani 1 1 d . . . . .
H10 H 0.166965 -0.245984 0.689911 0.028 Uiso 1 1 calc R U . . .
C4 C 0.2667(5) 0.3745(5) 0.3986(4) 0.0323(11) Uani 1 1 d . . . . .
H4 H 0.215064 0.387376 0.328821 0.039 Uiso 1 1 calc R U . . .
C15 C 0.8521(4) 0.0404(4) 0.6749(4) 0.0233(9) Uani 1 1 d . . . . .
H15 H 0.863191 -0.062729 0.651202 0.028 Uiso 1 1 calc R U . . .
C3 C 0.2066(5) 0.4163(5) 0.4849(4) 0.0366(12) Uani 1 1 d . . . . .
H3 H 0.113619 0.458659 0.474065 0.044 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
I1 Cu1 2.6325(5) . ?
I1 Cu1 2.6973(5) 2_667 ?
As1 Cu1 2.3663(6) . ?
As1 C13 1.951(3) . ?
As1 C7 1.950(3) . ?
As1 C1 1.948(4) . ?
Cu1 Cu1 2.8718(9) 2_667 ?
Cu1 N1 2.050(3) . ?
N1 C19 1.352(5) . ?
N1 C23 1.344(4) . ?
C13 C18 1.388(5) . ?
C13 C14 1.397(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.373(5) . ?
C7 C12 1.381(5) . ?
C7 C8 1.393(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.391(5) . ?
C1 C6 1.390(5) . ?
C1 C2 1.395(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.384(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.390(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.387(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.390(6) . ?
C17 H17 0.9500 . ?
C17 C16 1.391(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.394(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(6) . ?
C21 C21 1.488(6) 2_777 ?
C21 C22 1.404(5) . ?
C22 H22 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.377(6) . ?
C16 H16 0.9500 . ?
C16 C15 1.378(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(6) . ?
C10 H10 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.382(6) . ?
C15 H15 0.9500 . ?
C3 H3 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
Cu1 I1 Cu1 65.194(18) . 2_667 ?
C13 As1 Cu1 112.15(11) . . ?
C7 As1 Cu1 119.95(11) . . ?
C7 As1 C13 101.11(14) . . ?
C1 As1 Cu1 119.82(10) . . ?
C1 As1 C13 100.26(15) . . ?
C1 As1 C7 100.29(15) . . ?
I1 Cu1 I1 114.806(18) . 2_667 ?
I1 Cu1 Cu1 56.315(17) 2_667 2_667 ?
I1 Cu1 Cu1 58.491(16) . 2_667 ?
As1 Cu1 I1 111.13(2) . . ?
As1 Cu1 I1 102.727(18) . 2_667 ?
As1 Cu1 Cu1 122.50(3) . 2_667 ?
N1 Cu1 I1 106.85(8) . . ?
N1 Cu1 I1 104.49(9) . 2_667 ?
N1 Cu1 As1 116.94(9) . . ?
N1 Cu1 Cu1 120.04(9) . 2_667 ?
C19 N1 Cu1 121.3(2) . . ?
C23 N1 Cu1 123.0(2) . . ?
C23 N1 C19 115.7(3) . . ?
C18 C13 As1 116.9(3) . . ?
C18 C13 C14 119.5(3) . . ?
C14 C13 As1 123.6(3) . . ?
N1 C19 H19 118.0 . . ?
N1 C19 C20 124.0(3) . . ?
C20 C19 H19 118.0 . . ?
C12 C7 As1 119.2(3) . . ?
C12 C7 C8 119.2(3) . . ?
C8 C7 As1 121.6(3) . . ?
C7 C12 H12 119.7 . . ?
C7 C12 C11 120.7(4) . . ?
C11 C12 H12 119.7 . . ?
C6 C1 As1 123.1(3) . . ?
C6 C1 C2 118.4(4) . . ?
C2 C1 As1 118.5(3) . . ?
N1 C23 H23 118.1 . . ?
N1 C23 C22 123.7(3) . . ?
C22 C23 H23 118.1 . . ?
C13 C18 H18 119.9 . . ?
C13 C18 C17 120.2(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.8(3) . . ?
C21 C20 H20 119.6 . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 121.1(4) . . ?
C5 C6 H6 119.5 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.5(4) . . ?
C9 C8 H8 119.7 . . ?
C12 C11 H11 120.2 . . ?
C10 C11 C12 119.6(4) . . ?
C10 C11 H11 120.2 . . ?
C18 C17 H17 119.9 . . ?
C18 C17 C16 120.2(4) . . ?
C16 C17 H17 119.9 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(3) . . ?
C15 C14 H14 120.1 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.7(4) . . ?
C10 C9 H9 120.2 . . ?
C20 C21 C21 122.3(4) . 2_777 ?
C20 C21 C22 115.6(3) . . ?
C22 C21 C21 122.0(4) . 2_777 ?
C23 C22 C21 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0(4) . . ?
C4 C5 H5 120.0 . . ?
C17 C16 H16 120.1 . . ?
C15 C16 C17 119.7(4) . . ?
C15 C16 H16 120.1 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.1(4) . . ?
C3 C2 H2 120.0 . . ?
C11 C10 H10 119.9 . . ?
C9 C10 C11 120.3(4) . . ?
C9 C10 H10 119.9 . . ?
C5 C4 H4 120.3 . . ?
C5 C4 C3 119.4(4) . . ?
C3 C4 H4 120.3 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.5(4) . . ?
C16 C15 H15 119.8 . . ?
C2 C3 C4 121.1(4) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?

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
As1 C13 C18 C17 -176.8(3) . . . . ?
As1 C13 C14 C15 178.4(3) . . . . ?
As1 C7 C12 C11 -178.0(3) . . . . ?
As1 C7 C8 C9 177.9(3) . . . . ?
As1 C1 C6 C5 178.8(3) . . . . ?
As1 C1 C2 C3 -178.3(3) . . . . ?
Cu1 N1 C19 C20 -177.0(3) . . . . ?
Cu1 N1 C23 C22 177.4(3) . . . . ?
N1 C19 C20 C21 -0.5(6) . . . . ?
N1 C23 C22 C21 -0.3(6) . . . . ?
C13 C18 C17 C16 -2.2(6) . . . . ?
C13 C14 C15 C16 -1.2(6) . . . . ?
C19 N1 C23 C22 -0.6(6) . . . . ?
C19 C20 C21 C21 179.7(4) . . . 2_777 ?
C19 C20 C21 C22 -0.4(6) . . . . ?
C7 C12 C11 C10 0.0(6) . . . . ?
C7 C8 C9 C10 0.1(6) . . . . ?
C12 C7 C8 C9 -0.7(5) . . . . ?
C12 C11 C10 C9 -0.6(6) . . . . ?
C1 C6 C5 C4 -0.2(6) . . . . ?
C1 C2 C3 C4 -0.7(7) . . . . ?
C23 N1 C19 C20 0.9(6) . . . . ?
C18 C13 C14 C15 -1.1(6) . . . . ?
C18 C17 C16 C15 -0.2(7) . . . . ?
C20 C21 C22 C23 0.8(6) . . . . ?
C6 C1 C2 C3 1.5(6) . . . . ?
C6 C5 C4 C3 1.0(6) . . . . ?
C8 C7 C12 C11 0.6(5) . . . . ?
C8 C9 C10 C11 0.6(6) . . . . ?
C17 C16 C15 C14 1.9(7) . . . . ?
C14 C13 C18 C17 2.8(6) . . . . ?
C21 C21 C22 C23 -179.3(4) 2_777 . . . ?
C5 C4 C3 C2 -0.5(7) . . . . ?
C2 C1 C6 C5 -1.0(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.336
_oxdiff_exptl_absorpt_empirical_full_min 0.878
####################################################################### 
# 
# 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_[Cu2Br2(AsPh3)2(nap)]n_298K
_database_code_depnum_ccdc_archive 'CCDC 2243363'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2023-02-19 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;
_audit_creation_date             2021-11-09
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H18 As Br Cu N'
_chemical_formula_sum            'C22 H18 As Br Cu N'
_chemical_formula_weight         514.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHAsCuBrN
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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   8.3728(6)
_cell_length_b                   9.7085(4)
_cell_length_c                   14.2996(6)
_cell_angle_alpha                79.229(4)
_cell_angle_beta                 73.380(5)
_cell_angle_gamma                65.029(6)
_cell_volume                     1006.77(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1723
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      25.9790
_cell_measurement_theta_min      2.8010
_shelx_estimated_absorpt_T_max   0.685
_shelx_estimated_absorpt_T_min   0.476
_exptl_absorpt_coefficient_mu    4.705
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             508
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 -5 11 0.0437
8 5 -11 0.0437
11 5 12 0.0460
-11 -6 1 0.0498
8 0 -9 0.0629
-3 8 10 0.0352
-3 -13 -10 0.1172
9 12 6 0.0208
-3 -12 5 0.0989
-3 8 -12 0.0684
-3 -2 -20 0.0703
1 4 19 0.0248

_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.087
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-7.5049 -5.2385 10.8164 0.0000 0.4472 0.8944
7.5049 5.2385 -10.8164 -0.0000 -0.4472 -0.8944
11.1903 5.2815 11.5674 -0.3536 0.6124 -0.7071
-11.1789 -6.2030 0.5343 0.1865 -0.0606 0.9806
8.2672 -0.0934 -8.6066 0.3447 -0.1120 -0.9320
-3.2512 8.1747 10.2005 -0.8320 0.0000 0.5547
-3.1199 -12.5871 -9.9287 1.0000 -0.0000 -0.0000
9.0212 12.4172 5.5691 -0.7809 0.0000 -0.6247
-2.5904 -12.3517 4.9773 0.7098 0.6391 0.2964
-2.6598 8.2502 -11.6691 -0.4067 -0.9135 0.0000
-2.6991 -2.2757 -20.1246 0.4864 -0.8425 -0.2316
0.7041 3.7685 19.2281 -0.6150 0.6831 0.3939

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.1307
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.862
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8452
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.613
_diffrn_reflns_theta_min         2.661
_diffrn_ambient_temperature      298.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     85.00 113.00   0.10    8.00    --   30.00  54.00-120.00  280
  2  ω    -72.00  35.00   0.10    8.00    --   30.00  54.00   0.00 1070
  3  ω    -71.00  33.00   0.10    8.00    --   30.00  54.00 120.00 1040
  4  ω    -71.00  30.00   0.10    8.00    --   30.00  54.00-120.00 1010
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0210052000
_diffrn_orient_matrix_UB_12      -0.0695714000
_diffrn_orient_matrix_UB_13      -0.0191196000
_diffrn_orient_matrix_UB_21      0.0301795000
_diffrn_orient_matrix_UB_22      -0.0409631000
_diffrn_orient_matrix_UB_23      0.0424473000
_diffrn_orient_matrix_UB_31      -0.0887714000
_diffrn_orient_matrix_UB_32      0.0038792000
_diffrn_orient_matrix_UB_33      0.0229768000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2892
_reflns_number_total             6346
_reflns_odcompleteness_completeness 99.93
_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 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         6346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1687
_refine_ls_R_factor_gt           0.0547
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0348P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1315
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C22(H22), C21(H21), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C5(H5), C4(H4), C3(H3),
  C2(H2), C6(H6)
2.b Fitted hexagon refined as free rotating group:
 C14(C15,C16,C17,C18,C13), C8(C9,C10,C11,C12,C7), C5(C4,C3,C2,C1,C6)
;
_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
As1 As 0.41516(7) 0.33065(6) 0.72732(4) 0.03636(16) Uani 1 1 d . . . . .
Br1 Br 0.38781(9) 0.39353(6) 0.45171(4) 0.04729(18) Uani 1 1 d . . . . .
Cu1 Cu 0.58589(9) 0.35273(8) 0.56595(5) 0.0438(2) Uani 1 1 d . . . . .
N1 N 0.8525(6) 0.1963(5) 0.5356(3) 0.0406(11) Uani 1 1 d . . . . .
C19 C 0.9103(7) 0.0543(5) 0.5045(4) 0.0344(13) Uani 1 1 d . . . . .
C20 C 0.7818(8) 0.0136(6) 0.4804(4) 0.0428(14) Uani 1 1 d . . . . .
H20 H 0.662161 0.081871 0.485299 0.051 Uiso 1 1 calc R U . . .
C22 C 0.9766(8) 0.2278(7) 0.5559(4) 0.0447(14) Uani 1 1 d . . . . .
H22 H 0.940588 0.324332 0.576086 0.054 Uiso 1 1 calc R U . . .
C21 C 0.8406(8) -0.1283(6) 0.4503(4) 0.0460(15) Uani 1 1 d . . . . .
H21 H 0.761438 -0.159077 0.433965 0.055 Uiso 1 1 calc R U . . .
C14 C 0.5298(5) 0.1959(4) 0.9123(3) 0.0482(15) Uani 1 1 d G . . . .
H14 H 0.474862 0.129387 0.914430 0.058 Uiso 1 1 calc R U . . .
C15 C 0.6111(6) 0.1856(4) 0.9870(2) 0.0627(19) Uani 1 1 d G . . . .
H15 H 0.610546 0.112181 1.039078 0.075 Uiso 1 1 calc R U . . .
C16 C 0.6933(5) 0.2849(5) 0.9838(3) 0.0613(18) Uani 1 1 d G . . . .
H16 H 0.747676 0.278035 1.033784 0.074 Uiso 1 1 calc R U . . .
C17 C 0.6942(5) 0.3946(4) 0.9060(3) 0.0572(17) Uani 1 1 d G . . . .
H17 H 0.749122 0.461096 0.903841 0.069 Uiso 1 1 calc R U . . .
C18 C 0.6129(5) 0.4049(4) 0.8313(3) 0.0494(16) Uani 1 1 d G . . . .
H18 H 0.613439 0.478304 0.779193 0.059 Uiso 1 1 calc R U . . .
C13 C 0.5307(5) 0.3056(4) 0.8345(2) 0.0387(13) Uani 1 1 d G . . . .
C8 C 0.0864(5) 0.5808(5) 0.6992(2) 0.065(2) Uani 1 1 d G . . . .
H8 H 0.129097 0.550330 0.635684 0.078 Uiso 1 1 calc R U . . .
C9 C -0.0773(5) 0.7039(5) 0.7242(3) 0.081(3) Uani 1 1 d G . . . .
H9 H -0.144147 0.755912 0.677386 0.098 Uiso 1 1 calc R U . . .
C10 C -0.1411(4) 0.7494(4) 0.8191(3) 0.067(2) Uani 1 1 d G . . . .
H10 H -0.250635 0.831826 0.835784 0.080 Uiso 1 1 calc R U . . .
C11 C -0.0412(5) 0.6717(4) 0.8890(2) 0.0579(18) Uani 1 1 d G . . . .
H11 H -0.083882 0.702157 0.952481 0.069 Uiso 1 1 calc R U . . .
C12 C 0.1225(5) 0.5486(4) 0.8640(2) 0.0457(15) Uani 1 1 d G . . . .
H12 H 0.189362 0.496574 0.910780 0.055 Uiso 1 1 calc R U . . .
C7 C 0.1863(4) 0.5031(4) 0.7691(3) 0.0404(14) Uani 1 1 d G . . . .
C5 C 0.1117(4) 0.0518(5) 0.8114(3) 0.068(2) Uani 1 1 d G . . . .
H5 H -0.006555 0.061920 0.841328 0.081 Uiso 1 1 calc R U . . .
C4 C 0.2402(6) -0.0866(4) 0.7769(3) 0.0603(18) Uani 1 1 d G . . . .
H4 H 0.207820 -0.169228 0.783633 0.072 Uiso 1 1 calc R U . . .
C3 C 0.4170(6) -0.1017(3) 0.7322(3) 0.0584(18) Uani 1 1 d G . . . .
H3 H 0.502916 -0.194376 0.709054 0.070 Uiso 1 1 calc R U . . .
C2 C 0.4653(4) 0.0217(4) 0.7221(3) 0.0473(15) Uani 1 1 d G . . . .
H2 H 0.583640 0.011624 0.692171 0.057 Uiso 1 1 calc R U . . .
C1 C 0.3369(5) 0.1602(3) 0.7566(3) 0.0373(13) Uani 1 1 d G . . . .
C6 C 0.1601(4) 0.1753(4) 0.8013(3) 0.0547(17) Uani 1 1 d G . . . .
H6 H 0.074170 0.267923 0.824444 0.066 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
As1 Cu1 2.3666(9) . ?
As1 C13 1.962(3) . ?
As1 C7 1.960(2) . ?
As1 C1 1.960(3) . ?
Br1 Cu1 2.5247(9) 2_666 ?
Br1 Cu1 2.5160(10) . ?
Cu1 N1 2.075(4) . ?
N1 C19 1.370(6) . ?
N1 C22 1.316(7) . ?
C19 C19 1.410(10) 2_756 ?
C19 C20 1.433(7) . ?
C20 C21 1.362(7) . ?
C22 C21 1.411(7) 2_756 ?
C14 C15 1.3900 . ?
C14 C13 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C18 C13 1.3900 . ?
C8 C9 1.3900 . ?
C8 C7 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C12 C7 1.3900 . ?
C5 C4 1.3900 . ?
C5 C6 1.3900 . ?
C4 C3 1.3900 . ?
C3 C2 1.3900 . ?
C2 C1 1.3900 . ?
C1 C6 1.3900 . ?

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
C13 As1 Cu1 117.01(11) . . ?
C7 As1 Cu1 117.07(11) . . ?
C7 As1 C13 100.30(15) . . ?
C7 As1 C1 101.77(16) . . ?
C1 As1 Cu1 115.30(11) . . ?
C1 As1 C13 102.93(16) . . ?
Cu1 Br1 Cu1 77.09(3) . 2_666 ?
As1 Cu1 Br1 107.22(3) . . ?
As1 Cu1 Br1 105.64(3) . 2_666 ?
Br1 Cu1 Br1 102.91(3) . 2_666 ?
N1 Cu1 As1 115.82(12) . . ?
N1 Cu1 Br1 119.40(13) . . ?
N1 Cu1 Br1 104.10(14) . 2_666 ?
C19 N1 Cu1 125.5(4) . . ?
C22 N1 Cu1 118.4(4) . . ?
C22 N1 C19 115.7(5) . . ?
N1 C19 C19 123.3(7) . 2_756 ?
N1 C19 C20 118.4(5) . . ?
C19 C19 C20 118.3(6) 2_756 . ?
C21 C20 C19 117.9(5) . . ?
N1 C22 C21 125.8(5) . 2_756 ?
C20 C21 C22 119.0(6) . 2_756 ?
C15 C14 C13 120.0 . . ?
C14 C15 C16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C17 C18 C13 120.0 . . ?
C14 C13 As1 122.7(2) . . ?
C18 C13 As1 117.3(2) . . ?
C18 C13 C14 120.0 . . ?
C9 C8 C7 120.0 . . ?
C8 C9 C10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C10 C11 C12 120.0 . . ?
C7 C12 C11 120.0 . . ?
C8 C7 As1 117.2(2) . . ?
C12 C7 As1 122.8(2) . . ?
C12 C7 C8 120.0 . . ?
C4 C5 C6 120.0 . . ?
C5 C4 C3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C1 C2 C3 120.0 . . ?
C2 C1 As1 116.2(2) . . ?
C2 C1 C6 120.0 . . ?
C6 C1 As1 123.6(2) . . ?
C1 C6 C5 120.0 . . ?


_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 1.510
_oxdiff_exptl_absorpt_empirical_full_min 0.647
####################################################################### 
# 
# 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_[Cu2Br2(AsPh3)2(nap)]n_93K
_database_code_depnum_ccdc_archive 'CCDC 2243364'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2023-02-19 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;
_audit_creation_date             2021-08-01
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H18 As Br Cu N'
_chemical_formula_sum            'C22 H18 As Br Cu N'
_chemical_formula_weight         514.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHAsCuBrN
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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   8.2303(7)
_cell_length_b                   9.6677(5)
_cell_length_c                   14.0746(6)
_cell_angle_alpha                79.127(4)
_cell_angle_beta                 73.630(5)
_cell_angle_gamma                65.301(6)
_cell_volume                     972.96(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2135
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      29.5760
_cell_measurement_theta_min      2.7980
_shelx_estimated_absorpt_T_max   0.668
_shelx_estimated_absorpt_T_min   0.490
_exptl_absorpt_coefficient_mu    4.868
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             508
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0425
1 -1 1 0.0824
1 0 0 0.0752
1 0 -1 0.0606
2 1 2 0.0546
-1 -1 1 0.0554
0 -7 -16 0.0509
-10 -2 -13 0.0917
-6 7 -7 0.0690
-1 1 -19 0.0425
10 11 6 0.0423
-6 -6 13 0.0307

_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.09
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0003 0.0005 1.0022 -0.0011 0.0035 0.0527
1.0091 -1.4930 0.5068 0.1058 -0.1472 0.0264
1.0073 -0.4951 -0.4964 0.0970 -0.0713 -0.0384
1.0064 0.0038 -0.9979 0.0926 -0.0334 -0.0708
2.0124 1.0079 2.0120 0.1706 0.0269 0.0569
-1.0048 -1.0022 0.9989 -0.0826 -0.0461 0.0830
-0.2734 -7.3864 -16.4125 0.0669 -0.6367 -0.7682
-10.0965 -2.0755 -12.7513 -0.8824 0.0927 -0.4614
-6.3072 6.7506 -6.9105 -0.6316 0.7014 -0.3304
-0.8672 0.9961 -19.0368 -0.0664 0.0383 -0.9971
10.1645 10.9568 6.0481 0.8090 0.5878 -0.0000
-5.5332 -5.9851 12.8338 -0.4590 -0.2650 0.8480

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.1394
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.860
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8202
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.704
_diffrn_reflns_theta_min         2.670
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     90.00 117.00   0.10    6.50    --   30.00  54.00-150.00  270
  2  ω    -71.00  35.00   0.10    6.50    --   30.00  54.00 -30.00 1060
  3  ω    -73.00  31.00   0.10    6.50    --   30.00  54.00  90.00 1040
  4  ω    -68.00  35.00   0.10    6.50    --   30.00  54.00-150.00 1030
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0908856000
_diffrn_orient_matrix_UB_12      -0.0098334000
_diffrn_orient_matrix_UB_13      -0.0011656000
_diffrn_orient_matrix_UB_21      -0.0299626000
_diffrn_orient_matrix_UB_22      0.0795042000
_diffrn_orient_matrix_UB_23      0.0035106000
_diffrn_orient_matrix_UB_31      -0.0182042000
_diffrn_orient_matrix_UB_32      -0.0121304000
_diffrn_orient_matrix_UB_33      0.0525696000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3633
_reflns_number_total             6170
_reflns_odcompleteness_completeness 99.94
_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 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.439
_refine_diff_density_min         -1.237
_refine_diff_density_rms         0.199
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         6170
_refine_ls_number_restraints     129
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0650
_refine_ls_restrained_S_all      0.992
_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)+(0.0335P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1599
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 C12, C7, C8, C9, C10, C11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C6, C5, C4, C3, C2, C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C18, C13, C14, C15, C16, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1, C22, C21, C20, C19, C19, C20, C21, C22, N1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C11(H11), C10(H10), C9(H9), C8(H8), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C21(H21), C20(H20), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6),
  C22(H22)
3.b Fitted hexagon refined as free rotating group:
 C7(C12,C11,C10,C9,C8), C13(C14,C15,C16,C17,C18), C1(C2,C3,C4,C5,C6)
;
_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
Br1 Br 0.38520(8) 0.39546(6) 0.44991(4) 0.02561(15) Uani 1 1 d . . . . .
As1 As 0.41285(7) 0.32991(6) 0.72832(4) 0.02049(14) Uani 1 1 d . . . . .
Cu1 Cu 0.58587(9) 0.35211(8) 0.56610(5) 0.02385(17) Uani 1 1 d . . . . .
N1 N 0.8539(6) 0.1959(5) 0.5355(3) 0.0223(9) Uani 1 1 d . . . . .
C7 C 0.1824(4) 0.5014(3) 0.7704(2) 0.0202(10) Uani 1 1 d G . . . .
C12 C 0.0807(5) 0.5785(4) 0.69909(18) 0.0292(13) Uani 1 1 d G . . . .
H12 H 0.124099 0.546529 0.633593 0.035 Uiso 1 1 calc R U . . .
C11 C -0.0844(5) 0.7024(4) 0.7236(2) 0.0349(14) Uani 1 1 d G . . . .
H11 H -0.153863 0.755111 0.674932 0.042 Uiso 1 1 calc R U . . .
C10 C -0.1478(4) 0.7492(4) 0.8195(3) 0.0296(13) Uani 1 1 d G . . . .
H10 H -0.260647 0.833867 0.836253 0.035 Uiso 1 1 calc R U . . .
C9 C -0.0461(5) 0.6721(4) 0.89074(19) 0.0277(12) Uani 1 1 d G . . . .
H9 H -0.089470 0.704041 0.956235 0.033 Uiso 1 1 calc R U . . .
C8 C 0.1190(5) 0.5482(4) 0.8662(2) 0.0248(11) Uani 1 1 d G . . . .
H8 H 0.188493 0.495458 0.914897 0.030 Uiso 1 1 calc R U . . .
C13 C 0.5301(5) 0.3034(4) 0.8368(2) 0.0273(12) Uani 1 1 d G . . . .
C14 C 0.5309(5) 0.1928(3) 0.9159(2) 0.0238(11) Uani 1 1 d G . . . .
H14 H 0.475362 0.123318 0.918015 0.029 Uiso 1 1 calc R U . . .
C15 C 0.6130(5) 0.1839(4) 0.9919(2) 0.0300(13) Uani 1 1 d G . . . .
H15 H 0.613580 0.108264 1.045960 0.036 Uiso 1 1 calc R U . . .
C16 C 0.6943(5) 0.2855(4) 0.9888(2) 0.0272(12) Uani 1 1 d G . . . .
H16 H 0.750404 0.279407 1.040735 0.033 Uiso 1 1 calc R U . . .
C17 C 0.6935(4) 0.3961(4) 0.9097(3) 0.0292(12) Uani 1 1 d G . . . .
H17 H 0.749011 0.465604 0.907565 0.035 Uiso 1 1 calc R U . . .
C18 C 0.6114(5) 0.4051(3) 0.8337(2) 0.0239(11) Uani 1 1 d G . . . .
H18 H 0.610793 0.480660 0.779618 0.029 Uiso 1 1 calc R U . . .
C21 C 0.8375(8) -0.1276(6) 0.4509(4) 0.0244(11) Uani 1 1 d . . . . .
H21 H 0.753527 -0.157519 0.434050 0.029 Uiso 1 1 calc R U . . .
C20 C 0.7781(7) 0.0136(6) 0.4812(4) 0.0247(11) Uani 1 1 d . . . . .
H20 H 0.653719 0.082856 0.487558 0.030 Uiso 1 1 calc R U . . .
C1 C 0.3313(5) 0.1608(3) 0.7576(3) 0.0247(11) Uani 1 1 d G . . . .
C2 C 0.1509(4) 0.1771(3) 0.8010(3) 0.0283(13) Uani 1 1 d G . . . .
H2 H 0.062334 0.272399 0.823929 0.034 Uiso 1 1 calc R U . . .
C3 C 0.1001(4) 0.0540(4) 0.8107(3) 0.0321(13) Uani 1 1 d G . . . .
H3 H -0.023226 0.065167 0.840364 0.038 Uiso 1 1 calc R U . . .
C4 C 0.2297(5) -0.0854(4) 0.7772(3) 0.0315(13) Uani 1 1 d G . . . .
H4 H 0.194946 -0.169503 0.783836 0.038 Uiso 1 1 calc R U . . .
C5 C 0.4101(5) -0.1017(3) 0.7338(3) 0.0307(12) Uani 1 1 d G . . . .
H5 H 0.498679 -0.196943 0.710874 0.037 Uiso 1 1 calc R U . . .
C6 C 0.4609(4) 0.0214(4) 0.7241(2) 0.0220(11) Uani 1 1 d G . . . .
H6 H 0.584242 0.010288 0.694439 0.026 Uiso 1 1 calc R U . . .
C19 C 0.9123(7) 0.0540(6) 0.5032(4) 0.0241(11) Uani 1 1 d . . . . .
C22 C 1.0184(8) -0.2300(6) 0.4439(4) 0.0242(11) Uani 1 1 d . . . . .
H22 H 1.053155 -0.328650 0.423559 0.029 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
Br1 Cu1 2.5026(9) . ?
Br1 Cu1 2.5121(9) 2_666 ?
As1 Cu1 2.3505(8) . ?
As1 C7 1.951(3) . ?
As1 C13 1.950(3) . ?
As1 C1 1.949(3) . ?
Cu1 N1 2.064(4) . ?
N1 C19 1.371(7) . ?
N1 C22 1.339(7) 2_756 ?
C7 C12 1.3900 . ?
C7 C8 1.3900 . ?
C12 C11 1.3900 . ?
C11 C10 1.3900 . ?
C10 C9 1.3900 . ?
C9 C8 1.3900 . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C21 C20 1.353(7) . ?
C21 C22 1.388(7) . ?
C20 C19 1.438(7) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C19 C19 1.372(11) 2_756 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 Br1 Cu1 76.95(3) . 2_666 ?
C7 As1 Cu1 117.42(10) . . ?
C13 As1 Cu1 116.82(11) . . ?
C13 As1 C7 100.39(15) . . ?
C1 As1 Cu1 115.38(11) . . ?
C1 As1 C7 101.36(15) . . ?
C1 As1 C13 102.96(15) . . ?
Br1 Cu1 Br1 103.05(3) . 2_666 ?
As1 Cu1 Br1 107.13(3) . . ?
As1 Cu1 Br1 105.19(3) . 2_666 ?
N1 Cu1 Br1 104.14(13) . 2_666 ?
N1 Cu1 Br1 119.32(13) . . ?
N1 Cu1 As1 116.17(12) . . ?
C19 N1 Cu1 125.9(4) . . ?
C22 N1 Cu1 117.6(4) 2_756 . ?
C22 N1 C19 116.3(5) 2_756 . ?
C12 C7 As1 116.86(18) . . ?
C12 C7 C8 120.0 . . ?
C8 C7 As1 123.14(18) . . ?
C11 C12 C7 120.0 . . ?
C10 C11 C12 120.0 . . ?
C11 C10 C9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C14 C13 As1 123.41(19) . . ?
C14 C13 C18 120.0 . . ?
C18 C13 As1 116.57(19) . . ?
C15 C14 C13 120.0 . . ?
C14 C15 C16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C16 C17 C18 120.0 . . ?
C17 C18 C13 120.0 . . ?
C20 C21 C22 121.5(5) . . ?
C21 C20 C19 116.8(5) . . ?
C2 C1 As1 123.54(19) . . ?
C2 C1 C6 120.0 . . ?
C6 C1 As1 116.19(19) . . ?
C3 C2 C1 120.0 . . ?
C4 C3 C2 120.0 . . ?
C3 C4 C5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C5 C6 C1 120.0 . . ?
N1 C19 C20 117.6(5) . . ?
N1 C19 C19 123.8(7) . 2_756 ?
C19 C19 C20 118.5(6) 2_756 . ?
N1 C22 C21 123.0(5) 2_756 . ?


_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 1.183
_oxdiff_exptl_absorpt_empirical_full_min 0.767
####################################################################### 
# 
# 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_[Cu2Br2(AsPh3)2(meprz)]n_298K
_database_code_depnum_ccdc_archive 'CCDC 2243367'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2023-05-31 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;
_audit_creation_date             2023-04-28
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20.5 H18 As Br Cu N, C2 H3 N'
_chemical_formula_sum            'C22.50 H21 As Br Cu N2'
_chemical_formula_weight         537.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHAsCuBrN
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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.0610(3)
_cell_length_b                   17.9990(8)
_cell_length_c                   13.5485(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.962(4)
_cell_angle_gamma                90
_cell_volume                     2206.66(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2574
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      25.2700
_cell_measurement_theta_min      2.8940
_shelx_estimated_absorpt_T_max   0.480
_shelx_estimated_absorpt_T_min   0.279
_exptl_absorpt_coefficient_mu    4.298
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1068
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 1 0 0.1928
-1 2 1 0.1354
2 -2 -1 0.1385
-2 -1 0 0.1288
1 -2 -1 0.1022
-1 1 2 0.1201
1 -1 -2 0.1272
0 0 1 0.1092
0 0 -1 0.1424
1 2 -1 0.1342
-1 -2 1 0.1088
0 -2 1 0.0742
0 2 -1 0.1257
0 1 0 0.1281
0 -1 0 0.0743
0 2 1 0.1022

_exptl_crystal_size_max          0.399
_exptl_crystal_size_mid          0.251
_exptl_crystal_size_min          0.2
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.9998 1.0010 -0.0002 -0.0048 0.0448 0.1552
-0.9999 2.0007 1.0006 0.0053 -0.1191 -0.0218
1.9998 -2.0003 -1.0008 0.0011 0.1566 0.0903
-1.9998 -1.0010 0.0002 0.0048 -0.0448 -0.1552
0.9999 -2.0007 -1.0006 -0.0053 0.1191 0.0218
-0.9998 1.0012 2.0008 0.0697 -0.1101 -0.0298
0.9998 -1.0012 -2.0008 -0.0697 0.1101 0.0298
0.0001 0.0007 1.0003 0.0469 -0.0212 0.0103
-0.0001 -0.0007 -1.0003 -0.0469 0.0212 -0.0103
0.9999 2.0002 -1.0003 -0.0756 -0.0017 0.0947
-0.9999 -2.0002 1.0003 0.0756 0.0017 -0.0947
0.0001 -1.9997 1.0001 0.0820 0.0392 -0.0261
-0.0001 1.9997 -1.0001 -0.0820 -0.0392 0.0261
-0.0000 1.0002 0.0001 -0.0176 -0.0302 0.0182
0.0000 -1.0002 -0.0001 0.0176 0.0302 -0.0182
0.0000 2.0011 1.0005 0.0117 -0.0816 0.0467

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12225
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.662
_diffrn_reflns_theta_min         2.519
_diffrn_ambient_temperature      298.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00 112.00   0.10    7.50    --   30.00  54.00-180.00 1840
  2  ω     55.00  93.00   0.10    7.50    --   30.00  54.00  30.00  380
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0064163000
_diffrn_orient_matrix_UB_12      -0.0175840000
_diffrn_orient_matrix_UB_13      0.0468604000
_diffrn_orient_matrix_UB_21      0.0375046000
_diffrn_orient_matrix_UB_22      -0.0302018000
_diffrn_orient_matrix_UB_23      -0.0211701000
_diffrn_orient_matrix_UB_31      0.0685152000
_diffrn_orient_matrix_UB_32      0.0182048000
_diffrn_orient_matrix_UB_33      0.0102580000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3757
_reflns_number_total             7181
_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 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         7181
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      0.999
_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)+(0.0440P)²+1.3162P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1231
_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. Restrained distances
 C23A-N2A \\sim C23B-N2B
 with sigma of 0.02
 C22A-C23A \\sim C22B-C23B
 with sigma of 0.04
 C22A-N2A \\sim C22B-N2B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C23A \\sim C22A \\sim N2A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C22B \\sim N2B \\sim C23B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C23A, C22A, N2A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2B, C22B, C23B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C21, C19, N1, C20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C23B, C22B, N2B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: H19(0.5) C22A(0.5) C21(0.5) H21A(0.5) H21B(0.5) H21C(0.5)
 C23A(0.5) H23A(0.5) H23B(0.5) H23C(0.5) N2A(0.5) N2B(0.5) C22B(0.5) C23B(0.5)
 H23D(0.5) H23E(0.5) H23F(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C19(H19), C20(H20), C14(H14), C5(H5), C2(H2), C9(H9), C4(H4),
 C12(H12), C18(H18), C3(H3), C10(H10), C17(H17), C15(H15), C16(H16), C11(H11)
6.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C23A(H23A,H23B,H23C), C23B(H23D,H23E,H23F)
;
_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
As1 As 0.60109(4) 0.50462(2) 0.74346(3) 0.03900(11) Uani 1 1 d . . . . .
Br1 Br 0.48802(5) 0.60952(2) 0.49314(3) 0.05675(14) Uani 1 1 d . . . . .
Cu1 Cu 0.63981(5) 0.50752(3) 0.57279(4) 0.05001(15) Uani 1 1 d . . . . .
N1 N 0.8535(3) 0.50508(18) 0.5267(2) 0.0476(8) Uani 1 1 d . . . . .
C1 C 0.6465(4) 0.5925(2) 0.8229(3) 0.0411(8) Uani 1 1 d . . . . .
C13 C 0.3951(4) 0.4885(2) 0.7731(3) 0.0409(8) Uani 1 1 d . . . . .
C6 C 0.5546(4) 0.6206(2) 0.8922(3) 0.0529(10) Uani 1 1 d . . . . .
H6 H 0.464574 0.597497 0.901755 0.064 Uiso 1 1 calc R U . . .
C7 C 0.6999(4) 0.4280(2) 0.8251(3) 0.0460(9) Uani 1 1 d . . . . .
C8 C 0.7446(4) 0.4393(2) 0.9227(3) 0.0503(10) Uani 1 1 d . . . . .
H8 H 0.725374 0.484526 0.952704 0.060 Uiso 1 1 calc R U . . .
C19 C 0.9317(4) 0.5658(2) 0.5044(3) 0.0552(11) Uani 1 1 d . . . . .
H19 H 0.887913 0.612426 0.507271 0.066 Uiso 0.5 1 calc R U P A 2
C20 C 0.9239(4) 0.4402(2) 0.5225(3) 0.0559(11) Uani 1 1 d . . . . .
H20 H 0.873581 0.397164 0.538468 0.067 Uiso 1 1 calc R U . . .
C14 C 0.3531(4) 0.4398(2) 0.8435(3) 0.0583(11) Uani 1 1 d . . . . .
H14 H 0.424232 0.411965 0.878854 0.070 Uiso 1 1 calc R U . . .
C5 C 0.5948(5) 0.6823(2) 0.9473(4) 0.0630(12) Uani 1 1 d . . . . .
H5 H 0.530760 0.700999 0.992634 0.076 Uiso 1 1 calc R U . . .
C2 C 0.7801(4) 0.6279(2) 0.8111(3) 0.0537(10) Uani 1 1 d . . . . .
H2 H 0.843220 0.610061 0.764562 0.064 Uiso 1 1 calc R U . . .
C9 C 0.8179(5) 0.3839(3) 0.9763(3) 0.0607(12) Uani 1 1 d . . . . .
H9 H 0.848274 0.392095 1.041984 0.073 Uiso 1 1 calc R U . . .
C4 C 0.7268(6) 0.7162(3) 0.9361(4) 0.0686(14) Uani 1 1 d . . . . .
H4 H 0.753612 0.757308 0.974567 0.082 Uiso 1 1 calc R U . . .
C12 C 0.7297(5) 0.3611(2) 0.7817(4) 0.0675(13) Uani 1 1 d . . . . .
H12 H 0.702000 0.353298 0.715505 0.081 Uiso 1 1 calc R U . . .
C18 C 0.2892(4) 0.5293(3) 0.7199(3) 0.0591(11) Uani 1 1 d . . . . .
H18 H 0.316747 0.562357 0.671387 0.071 Uiso 1 1 calc R U . . .
C3 C 0.8213(5) 0.6894(3) 0.8675(4) 0.0667(13) Uani 1 1 d . . . . .
H3 H 0.911670 0.712502 0.859228 0.080 Uiso 1 1 calc R U . . .
C10 C 0.8457(5) 0.3175(3) 0.9332(4) 0.0722(14) Uani 1 1 d . . . . .
H10 H 0.895229 0.280455 0.969460 0.087 Uiso 1 1 calc R U . . .
C17 C 0.1408(4) 0.5206(3) 0.7394(4) 0.0725(14) Uani 1 1 d . . . . .
H17 H 0.069084 0.548249 0.704212 0.087 Uiso 1 1 calc R U . . .
C15 C 0.2045(5) 0.4315(3) 0.8631(4) 0.0724(14) Uani 1 1 d . . . . .
H15 H 0.176441 0.398929 0.912038 0.087 Uiso 1 1 calc R U . . .
C16 C 0.1003(4) 0.4718(3) 0.8096(4) 0.0725(14) Uani 1 1 d . . . . .
H16 H 0.000853 0.465663 0.821356 0.087 Uiso 1 1 calc R U . . .
C11 C 0.8007(6) 0.3051(3) 0.8360(5) 0.0880(18) Uani 1 1 d . . . . .
H11 H 0.817967 0.259357 0.806821 0.106 Uiso 1 1 calc R U . . .
C22A C 0.172(5) 0.740(3) 0.734(3) 0.177(16) Uani 0.5 1 d D U P B 1
C21 C 0.8664(11) 0.6420(5) 0.5081(11) 0.104(5) Uani 0.5 1 d . . P C 1
H21A H 0.781174 0.644730 0.463106 0.156 Uiso 0.5 1 calc R U P C 1
H21B H 0.938332 0.677835 0.489437 0.156 Uiso 0.5 1 calc R U P C 1
H21C H 0.837927 0.652265 0.573931 0.156 Uiso 0.5 1 calc R U P C 1
C23A C 0.257(2) 0.7779(12) 0.8062(14) 0.153(8) Uani 0.5 1 d D U P B 1
H23A H 0.353165 0.787709 0.782511 0.230 Uiso 0.5 1 calc R U P B 1
H23B H 0.266837 0.748022 0.864876 0.230 Uiso 0.5 1 calc R U P B 1
H23C H 0.209738 0.823975 0.821037 0.230 Uiso 0.5 1 calc R U P B 1
N2A N 0.130(4) 0.709(2) 0.665(3) 0.190(16) Uani 0.5 1 d D U P B 1
N2B N 0.074(3) 0.7134(17) 0.668(2) 0.133(8) Uani 0.5 1 d D U P D 2
C22B C 0.186(4) 0.728(2) 0.706(3) 0.133(12) Uani 0.5 1 d D U P D 2
C23B C 0.333(2) 0.7408(12) 0.7367(19) 0.218(12) Uani 0.5 1 d D U P D 2
H23D H 0.384361 0.760797 0.682660 0.327 Uiso 0.5 1 calc R U P D 2
H23E H 0.377710 0.694925 0.757998 0.327 Uiso 0.5 1 calc R U P D 2
H23F H 0.336846 0.775615 0.790534 0.327 Uiso 0.5 1 calc R U P D 2


_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
As1 Cu1 2.3571(6) . ?
As1 C1 1.946(4) . ?
As1 C13 1.951(3) . ?
As1 C7 1.956(4) . ?
Br1 Cu1 2.5437(7) 3_666 ?
Br1 Cu1 2.5047(6) . ?
Cu1 N1 2.065(3) . ?
N1 C19 1.345(5) . ?
N1 C20 1.333(5) . ?
C1 C6 1.382(5) . ?
C1 C2 1.385(5) . ?
C13 C14 1.364(5) . ?
C13 C18 1.382(5) . ?
C6 C5 1.376(6) . ?
C7 C8 1.378(5) . ?
C7 C12 1.372(6) . ?
C8 C9 1.383(5) . ?
C19 C20 1.381(5) 3_766 ?
C19 C21 1.495(10) . ?
C14 C15 1.394(5) . ?
C5 C4 1.358(6) . ?
C2 C3 1.386(6) . ?
C9 C10 1.359(6) . ?
C4 C3 1.383(7) . ?
C12 C11 1.386(6) . ?
C18 C17 1.392(5) . ?
C10 C11 1.377(7) . ?
C17 C16 1.359(7) . ?
C15 C16 1.368(7) . ?
C22A C23A 1.40(3) . ?
C22A N2A 1.13(3) . ?
N2B C22B 1.14(3) . ?
C22B C23B 1.39(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 As1 Cu1 119.14(11) . . ?
C1 As1 C13 100.61(15) . . ?
C1 As1 C7 100.55(16) . . ?
C13 As1 Cu1 113.43(11) . . ?
C13 As1 C7 101.15(15) . . ?
C7 As1 Cu1 118.91(12) . . ?
Cu1 Br1 Cu1 76.95(2) . 3_666 ?
As1 Cu1 Br1 103.77(2) . 3_666 ?
As1 Cu1 Br1 109.43(2) . . ?
Br1 Cu1 Br1 103.05(2) . 3_666 ?
N1 Cu1 As1 119.06(10) . . ?
N1 Cu1 Br1 112.81(9) . . ?
N1 Cu1 Br1 107.04(9) . 3_666 ?
C19 N1 Cu1 124.3(3) . . ?
C20 N1 Cu1 119.3(3) . . ?
C20 N1 C19 116.3(3) . . ?
C6 C1 As1 123.7(3) . . ?
C6 C1 C2 118.1(4) . . ?
C2 C1 As1 118.1(3) . . ?
C14 C13 As1 123.0(3) . . ?
C14 C13 C18 119.6(3) . . ?
C18 C13 As1 117.4(3) . . ?
C5 C6 C1 120.7(4) . . ?
C8 C7 As1 122.8(3) . . ?
C12 C7 As1 118.1(3) . . ?
C12 C7 C8 119.1(4) . . ?
C7 C8 C9 120.4(4) . . ?
N1 C19 C20 120.9(4) . 3_766 ?
N1 C19 C21 121.6(5) . . ?
C20 C19 C21 117.5(5) 3_766 . ?
N1 C20 C19 122.8(4) . 3_766 ?
C13 C14 C15 120.7(4) . . ?
C4 C5 C6 120.8(5) . . ?
C1 C2 C3 121.1(4) . . ?
C10 C9 C8 120.2(4) . . ?
C5 C4 C3 119.8(4) . . ?
C7 C12 C11 120.5(4) . . ?
C13 C18 C17 119.5(4) . . ?
C4 C3 C2 119.4(4) . . ?
C9 C10 C11 120.1(4) . . ?
C16 C17 C18 120.2(4) . . ?
C16 C15 C14 119.3(4) . . ?
C17 C16 C15 120.7(4) . . ?
C10 C11 C12 119.7(5) . . ?
N2A C22A C23A 165(5) . . ?
N2B C22B C23B 169(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.704
_oxdiff_exptl_absorpt_empirical_full_min 0.765
####################################################################### 
# 
# 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_[Cu2Br2(AsPh3)2(meprz)]n_93K
_database_code_depnum_ccdc_archive 'CCDC 2243368'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2023-05-31 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;
_audit_creation_date             2023-04-26
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20.5 H18 As Br Cu N, C2 H3 N'
_chemical_formula_sum            'C22.50 H21 As Br Cu N2'
_chemical_formula_weight         537.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHAsCuBrN
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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.0669(3)
_cell_length_b                   17.9010(7)
_cell_length_c                   13.4554(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.153(4)
_cell_angle_gamma                90
_cell_volume                     2180.59(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3172
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      25.3080
_cell_measurement_theta_min      2.8470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.349
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1068
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 2 0.0762
-1 0 -2 0.1010
-1 1 0 0.0805
1 0 1 0.0867
1 -1 0 0.0742
-2 1 2 0.0862
1 -1 -2 0.0949
2 1 -1 0.0996
-2 -1 0 0.0860
-1 -1 1 0.0781
1 2 -1 0.1014
0 1 0 0.0680
0 -1 0 0.0340
0 0 1 0.0715

_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.102
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9984 -0.0013 2.0004 -0.0018 0.0467 0.1265
-0.9984 0.0013 -2.0004 0.0018 -0.0467 -0.1265
-0.9997 1.0008 0.0001 0.0319 -0.0786 -0.0226
0.9991 -0.0011 1.0002 -0.0273 0.0468 0.0803
0.9997 -1.0008 -0.0001 -0.0319 0.0786 0.0226
-2.0009 1.0011 2.0007 0.1356 -0.1257 0.0359
1.0011 -1.0003 -2.0006 -0.0829 0.0788 -0.0699
2.0003 0.9986 -1.0005 -0.1518 0.0622 0.0333
-1.9996 -0.9984 0.0002 0.1263 -0.0621 -0.0795
-1.0005 -0.9994 1.0004 0.0991 -0.0153 0.0008
1.0006 1.9994 -1.0004 -0.1199 -0.0164 0.0107
0.0001 1.0000 -0.0000 -0.0208 -0.0317 0.0115
-0.0001 -1.0000 0.0000 0.0208 0.0317 -0.0115
-0.0007 -0.0003 1.0003 0.0255 -0.0001 0.0462

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8978
_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         25.349
_diffrn_reflns_theta_min         2.521
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00 -42.00   0.10    6.50    --   30.00  54.00-120.00  320
  2  ω    -26.00  12.00   0.10    6.50    --   30.00  54.00-120.00  380
  3  ω    -63.00 119.00   0.10    6.50    --   30.00  54.00-180.00 1820
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0527718000
_diffrn_orient_matrix_UB_12      -0.0208307000
_diffrn_orient_matrix_UB_13      0.0254375000
_diffrn_orient_matrix_UB_21      0.0468880000
_diffrn_orient_matrix_UB_22      -0.0316961000
_diffrn_orient_matrix_UB_23      -0.0000948000
_diffrn_orient_matrix_UB_31      0.0340470000
_diffrn_orient_matrix_UB_32      0.0114520000
_diffrn_orient_matrix_UB_33      0.0462486000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3205
_reflns_number_total             3977
_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 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.094
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         3977
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0333
_refine_ls_restrained_S_all      1.045
_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)+(0.0251P)²+3.7101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0767
_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. Restrained distances
 N2A-C22A \\sim N2B-C22B
 with sigma of 0.02
 C22A-C23A \\sim C22B-C23B
 with sigma of 0.02
 N2A-C23A \\sim N2B-C23B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C23A \\sim C22A \\sim N2B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
N2A \\sim C22B \\sim C23B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C23B, C22B, N2B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2A, C22A, C23A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2A, C22B, C23B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C21, C19, C20, N1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C23B)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C22B)=Sof(N2B)=1-FVAR(1)
 Sof(N2A)=Sof(C22A)=Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(1)
 Fixed Sof: H19(0.5) C21(0.5) H21A(0.5) H21B(0.5) H21C(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C19(H19), C14(H14), C6(H6), C18(H18), C8(H8), C2(H2), C4(H4),
 C9(H9), C17(H17), C16(H16), C5(H5), C15(H15), C3(H3), C10(H10), C12(H12),
 C11(H11)
6.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C23A(H23A,H23B,H23C), C23B(H23D,H23E,H23F)
;
_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
As1 As 0.59948(4) 0.49499(2) 0.74393(3) 0.01927(10) Uani 1 1 d . . . . .
Br1 Br 0.48845(4) 0.38909(2) 0.49273(3) 0.03111(12) Uani 1 1 d . . . . .
Cu1 Cu 0.63994(5) 0.49214(3) 0.57229(3) 0.02590(13) Uani 1 1 d . . . . .
N1 N 0.8523(3) 0.49475(17) 0.5264(2) 0.0268(7) Uani 1 1 d . . . . .
C13 C 0.3930(4) 0.5112(2) 0.7724(3) 0.0214(8) Uani 1 1 d . . . . .
C1 C 0.6456(4) 0.40600(19) 0.8244(3) 0.0210(8) Uani 1 1 d . . . . .
C7 C 0.6987(4) 0.5720(2) 0.8275(3) 0.0230(8) Uani 1 1 d . . . . .
C20 C 0.9253(4) 0.5605(2) 0.5268(3) 0.0312(9) Uani 1 1 d . . . . .
H20 H 0.875052 0.604523 0.545261 0.037 Uiso 1 1 calc R U . . .
C19 C 0.9287(4) 0.4338(2) 0.4987(3) 0.0306(9) Uani 1 1 d . . . . .
H19 H 0.881587 0.386420 0.496773 0.037 Uiso 0.5 1 calc R U P A 2
C14 C 0.3502(4) 0.5622(2) 0.8441(3) 0.0279(9) Uani 1 1 d . . . . .
H14 H 0.422650 0.590972 0.880622 0.034 Uiso 1 1 calc R U . . .
C6 C 0.5505(4) 0.3781(2) 0.8943(3) 0.0275(8) Uani 1 1 d . . . . .
H6 H 0.458356 0.401819 0.902766 0.033 Uiso 1 1 calc R U . . .
C18 C 0.2857(4) 0.4698(2) 0.7183(3) 0.0271(8) Uani 1 1 d . . . . .
H18 H 0.313898 0.435687 0.668735 0.033 Uiso 1 1 calc R U . . .
C8 C 0.7448(4) 0.5596(2) 0.9268(3) 0.0235(8) Uani 1 1 d . . . . .
H8 H 0.724571 0.513102 0.957335 0.028 Uiso 1 1 calc R U . . .
C2 C 0.7785(4) 0.3697(2) 0.8124(3) 0.0244(8) Uani 1 1 d . . . . .
H2 H 0.842596 0.387262 0.763989 0.029 Uiso 1 1 calc R U . . .
C4 C 0.7248(4) 0.2802(2) 0.9404(3) 0.0300(9) Uani 1 1 d . . . . .
H4 H 0.752092 0.237928 0.979861 0.036 Uiso 1 1 calc R U . . .
C9 C 0.8206(4) 0.6153(2) 0.9814(3) 0.0290(9) Uani 1 1 d . . . . .
H9 H 0.853612 0.606141 1.048490 0.035 Uiso 1 1 calc R U . . .
C17 C 0.1365(4) 0.4787(2) 0.7371(3) 0.0328(10) Uani 1 1 d . . . . .
H17 H 0.063448 0.450191 0.700819 0.039 Uiso 1 1 calc R U . . .
C16 C 0.0954(4) 0.5290(2) 0.8088(3) 0.0338(10) Uani 1 1 d . . . . .
H16 H -0.006006 0.535029 0.821513 0.041 Uiso 1 1 calc R U . . .
C5 C 0.5907(4) 0.3155(2) 0.9513(3) 0.0319(9) Uani 1 1 d . . . . .
H5 H 0.525312 0.296801 0.998257 0.038 Uiso 1 1 calc R U . . .
C15 C 0.2016(4) 0.5706(2) 0.8621(3) 0.0338(10) Uani 1 1 d . . . . .
H15 H 0.172772 0.605088 0.911073 0.041 Uiso 1 1 calc R U . . .
C3 C 0.8195(4) 0.3078(2) 0.8704(3) 0.0307(9) Uani 1 1 d . . . . .
H3 H 0.911939 0.284218 0.862367 0.037 Uiso 1 1 calc R U . . .
C10 C 0.8478(4) 0.6836(2) 0.9384(3) 0.0367(10) Uani 1 1 d . . . . .
H10 H 0.897729 0.721629 0.976208 0.044 Uiso 1 1 calc R U . . .
C12 C 0.7276(5) 0.6404(2) 0.7839(3) 0.0383(11) Uani 1 1 d . . . . .
H12 H 0.696824 0.649194 0.716294 0.046 Uiso 1 1 calc R U . . .
N2A N 0.092(3) 0.2905(19) 0.674(2) 0.096(8) Uani 0.548(13) 1 d D U P B 1
C11 C 0.8016(5) 0.6965(2) 0.8392(4) 0.0474(13) Uani 1 1 d . . . . .
H11 H 0.820570 0.743287 0.809246 0.057 Uiso 1 1 calc R U . . .
C22A C 0.1660(15) 0.2575(9) 0.7254(12) 0.055(3) Uani 0.548(13) 1 d D U P B 1
C21 C 0.8617(11) 0.3579(5) 0.4919(10) 0.073(4) Uani 0.5 1 d . . P C 1
H21A H 0.832105 0.342438 0.557805 0.109 Uiso 0.5 1 calc R U P C 1
H21B H 0.934064 0.322420 0.468147 0.109 Uiso 0.5 1 calc R U P C 1
H21C H 0.774694 0.358956 0.445356 0.109 Uiso 0.5 1 calc R U P C 1
C23A C 0.2575(12) 0.2222(7) 0.8039(9) 0.073(4) Uani 0.548(13) 1 d D U P B 1
H23A H 0.340502 0.196670 0.774875 0.109 Uiso 0.548(13) 1 calc R U P B 1
H23B H 0.198440 0.185820 0.838901 0.109 Uiso 0.548(13) 1 calc R U P B 1
H23C H 0.295370 0.260305 0.851024 0.109 Uiso 0.548(13) 1 calc R U P B 1
C23B C 0.3334(17) 0.2635(8) 0.7307(13) 0.089(6) Uani 0.452(13) 1 d D U P B 2
H23D H 0.387120 0.244705 0.674591 0.134 Uiso 0.452(13) 1 calc R U P B 2
H23E H 0.330036 0.224587 0.781811 0.134 Uiso 0.452(13) 1 calc R U P B 2
H23F H 0.383831 0.307660 0.758884 0.134 Uiso 0.452(13) 1 calc R U P B 2
C22B C 0.1830(16) 0.2834(9) 0.6961(14) 0.047(4) Uani 0.452(13) 1 d D U P B 2
N2B N 0.071(2) 0.2953(15) 0.6601(16) 0.050(4) Uani 0.452(13) 1 d D U P B 2


_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
As1 Cu1 2.3589(6) . ?
As1 C13 1.954(3) . ?
As1 C1 1.959(3) . ?
As1 C7 1.965(4) . ?
Br1 Cu1 2.5047(6) . ?
Br1 Cu1 2.5551(6) 3_666 ?
Cu1 N1 2.055(3) . ?
N1 C20 1.350(5) . ?
N1 C19 1.355(5) . ?
C13 C14 1.398(5) . ?
C13 C18 1.396(5) . ?
C1 C6 1.402(5) . ?
C1 C2 1.386(5) . ?
C7 C8 1.395(5) . ?
C7 C12 1.390(5) . ?
C20 C19 1.389(5) 3_766 ?
C19 C21 1.490(10) . ?
C14 C15 1.390(5) . ?
C6 C5 1.395(5) . ?
C18 C17 1.398(5) . ?
C8 C9 1.397(5) . ?
C2 C3 1.394(5) . ?
C4 C5 1.385(5) . ?
C4 C3 1.398(6) . ?
C9 C10 1.380(6) . ?
C17 C16 1.386(6) . ?
C16 C15 1.386(6) . ?
C10 C11 1.396(6) . ?
C12 C11 1.398(6) . ?
N2A C22A 1.108(16) . ?
C22A C23A 1.452(14) . ?
C23B C22B 1.461(14) . ?
C22B N2B 1.124(16) . ?

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
C13 As1 Cu1 113.42(10) . . ?
C13 As1 C1 101.00(14) . . ?
C13 As1 C7 101.36(15) . . ?
C1 As1 Cu1 118.94(10) . . ?
C1 As1 C7 100.17(14) . . ?
C7 As1 Cu1 118.98(11) . . ?
Cu1 Br1 Cu1 76.251(19) . 3_666 ?
As1 Cu1 Br1 102.99(2) . 3_666 ?
As1 Cu1 Br1 108.86(2) . . ?
Br1 Cu1 Br1 103.749(19) . 3_666 ?
N1 Cu1 As1 119.49(9) . . ?
N1 Cu1 Br1 112.92(9) . . ?
N1 Cu1 Br1 107.16(9) . 3_666 ?
C20 N1 Cu1 119.1(3) . . ?
C20 N1 C19 116.4(3) . . ?
C19 N1 Cu1 124.5(3) . . ?
C14 C13 As1 122.5(3) . . ?
C18 C13 As1 117.8(3) . . ?
C18 C13 C14 119.7(3) . . ?
C6 C1 As1 122.7(3) . . ?
C2 C1 As1 118.5(3) . . ?
C2 C1 C6 118.8(3) . . ?
C8 C7 As1 122.7(3) . . ?
C12 C7 As1 117.9(3) . . ?
C12 C7 C8 119.4(3) . . ?
N1 C20 C19 122.4(4) . 3_766 ?
N1 C19 C20 121.2(3) . 3_766 ?
N1 C19 C21 122.6(5) . . ?
C20 C19 C21 116.2(5) 3_766 . ?
C15 C14 C13 119.9(4) . . ?
C5 C6 C1 120.2(4) . . ?
C13 C18 C17 119.9(4) . . ?
C7 C8 C9 120.2(3) . . ?
C1 C2 C3 120.9(4) . . ?
C5 C4 C3 119.1(4) . . ?
C10 C9 C8 120.4(4) . . ?
C16 C17 C18 120.0(4) . . ?
C15 C16 C17 120.2(3) . . ?
C4 C5 C6 120.8(4) . . ?
C16 C15 C14 120.3(4) . . ?
C2 C3 C4 120.2(3) . . ?
C9 C10 C11 119.7(4) . . ?
C7 C12 C11 120.3(4) . . ?
C10 C11 C12 120.0(4) . . ?
N2A C22A C23A 171(2) . . ?
N2B C22B C23B 173(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.176
_oxdiff_exptl_absorpt_empirical_full_min 0.843
####################################################################### 
# 
# 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_[Cu2I2(AsPh3)2(nap)]n_298K
_database_code_depnum_ccdc_archive 'CCDC 2243365'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2023-02-19 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;
_audit_creation_date             2021-08-09
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H18 As Cu I N'
_chemical_formula_sum            'C22 H18 As Cu I N'
_chemical_formula_weight         561.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHAsCuIN
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'
As As 0.0499 2.0058 '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                   8.2982(5)
_cell_length_b                   9.9100(5)
_cell_length_c                   14.3498(7)
_cell_angle_alpha                87.152(4)
_cell_angle_beta                 73.435(5)
_cell_angle_gamma                65.890(5)
_cell_volume                     1029.40(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1985
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      25.4290
_cell_measurement_theta_min      2.7980
_shelx_estimated_absorpt_T_max   0.681
_shelx_estimated_absorpt_T_min   0.438
_exptl_absorpt_coefficient_mu    4.160
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             544
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-11 -3 1 0.0622
10 0 10 0.1280
11 5 0 0.1128
-11 -8 -3 0.0814
3 3 -18 0.0371
11 10 8 0.0937
8 12 9 0.0921
-9 -13 -4 0.1223
-5 -6 15 0.0619
-3 11 -5 0.0562
4 -1 20 0.0622
1 6 17 0.0392
0 -1 0 0.1472

_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.1
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-10.8669 -3.1422 0.7620 -0.0000 -0.7328 0.6805
10.4399 0.2400 10.4015 0.0000 0.9919 -0.1272
11.1667 5.1669 -0.2128 -0.1500 0.7056 -0.6925
-11.3802 -7.9592 -2.7260 0.4000 -0.6928 0.6000
2.6755 2.6645 -17.5479 0.1761 -0.1955 -0.9648
10.8227 9.6416 8.0203 -0.6275 0.6969 -0.3473
7.7484 12.3249 9.3104 -0.9044 0.4026 -0.1414
-8.6767 -12.7641 -4.2392 0.8266 -0.3680 0.4258
-5.1550 -5.5710 14.5398 0.0391 0.0352 0.9986
-3.0970 10.6736 -5.4657 -0.7318 -0.6589 -0.1738
3.9538 -0.7749 19.9926 -0.2264 0.6969 0.6805
1.0786 5.8017 17.4319 -0.7108 0.2310 0.6644
0.0022 -1.4993 0.4988 0.0992 0.0541 0.0369

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.1026
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9214
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.658
_diffrn_reflns_theta_min         2.606
_diffrn_ambient_temperature      298.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     82.00 109.00   0.30    7.50    --   30.00  54.00  90.00   90
  2  ω    -73.00  43.10   0.30    7.50    --   30.00  54.00-150.00  387
  3  ω    -73.00  33.20   0.30    7.50    --   30.00  54.00 -30.00  354
  4  ω    -72.00  34.20   0.30    7.50    --   30.00  54.00  90.00  354
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0195853000
_diffrn_orient_matrix_UB_12      -0.0720967000
_diffrn_orient_matrix_UB_13      -0.0179941000
_diffrn_orient_matrix_UB_21      0.0773597000
_diffrn_orient_matrix_UB_22      -0.0298664000
_diffrn_orient_matrix_UB_23      0.0184030000
_diffrn_orient_matrix_UB_31      -0.0566525000
_diffrn_orient_matrix_UB_32      -0.0097471000
_diffrn_orient_matrix_UB_33      0.0448611000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3412
_reflns_number_total             6625
_reflns_odcompleteness_completeness 99.92
_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 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         6625
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1289
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      0.971
_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)+(0.0155P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0945
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C20(H20), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C22(H22), C21(H21), C2(H2), C6(H6), C5(H5),
 C4(H4), C3(H3)
2.b Fitted hexagon refined as free rotating group:
 C7(C8,C9,C10,C11,C12), C13(C14,C15,C16,C17,C18), C2(C1,C6,C5,C4,C3)
;
_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
I1 I 0.23055(5) 0.39283(4) 0.55330(3) 0.04891(12) Uani 1 1 d . . . . .
As1 As 0.25297(7) 0.33208(6) 0.27120(4) 0.04018(14) Uani 1 1 d . . . . .
Cu1 Cu 0.06095(9) 0.34977(7) 0.43295(5) 0.04588(18) Uani 1 1 d . . . . .
N1 N -0.0439(6) 0.1889(4) 0.4601(3) 0.0395(10) Uani 1 1 d . . . . .
C19 C 0.0375(7) 0.0531(5) 0.4942(3) 0.0339(11) Uani 1 1 d . . . . .
C7 C 0.3106(5) 0.5015(3) 0.2297(2) 0.0416(12) Uani 1 1 d G . . . .
C8 C 0.3298(5) 0.5446(4) 0.1349(2) 0.0502(14) Uani 1 1 d G . . . .
H8 H 0.316186 0.491266 0.088329 0.060 Uiso 1 1 calc R U . . .
C9 C 0.3692(5) 0.6674(4) 0.1097(2) 0.0615(17) Uani 1 1 d G . . . .
H9 H 0.382005 0.696163 0.046231 0.074 Uiso 1 1 calc R U . . .
C10 C 0.3895(5) 0.7471(3) 0.1792(3) 0.0710(19) Uani 1 1 d G . . . .
H10 H 0.415898 0.829207 0.162349 0.085 Uiso 1 1 calc R U . . .
C11 C 0.3704(6) 0.7040(4) 0.2740(3) 0.088(2) Uani 1 1 d G . . . .
H11 H 0.383973 0.757352 0.320565 0.105 Uiso 1 1 calc R U . . .
C12 C 0.3310(6) 0.5813(4) 0.2992(2) 0.0693(19) Uani 1 1 d G . . . .
H12 H 0.318155 0.552454 0.362666 0.083 Uiso 1 1 calc R U . . .
C20 C -0.2008(7) -0.0168(5) 0.4799(4) 0.0442(13) Uani 1 1 d . . . . .
H20 H -0.254073 -0.084323 0.485990 0.053 Uiso 1 1 calc R U . . .
C13 C 0.1660(5) 0.3032(4) 0.1640(2) 0.0439(13) Uani 1 1 d G . . . .
C14 C 0.2739(4) 0.1933(4) 0.0883(3) 0.0559(15) Uani 1 1 d G . . . .
H14 H 0.391921 0.127156 0.088450 0.067 Uiso 1 1 calc R U . . .
C15 C 0.2056(5) 0.1824(4) 0.0125(2) 0.0662(18) Uani 1 1 d G . . . .
H15 H 0.277830 0.108883 -0.038140 0.079 Uiso 1 1 calc R U . . .
C16 C 0.0292(6) 0.2813(5) 0.0123(2) 0.0638(17) Uani 1 1 d G . . . .
H16 H -0.016491 0.273929 -0.038464 0.077 Uiso 1 1 calc R U . . .
C17 C -0.0787(4) 0.3911(4) 0.0879(3) 0.0599(16) Uani 1 1 d G . . . .
H17 H -0.196723 0.457250 0.087803 0.072 Uiso 1 1 calc R U . . .
C18 C -0.0104(5) 0.4020(3) 0.1638(2) 0.0521(15) Uani 1 1 d G . . . .
H18 H -0.082635 0.475526 0.214394 0.063 Uiso 1 1 calc R U . . .
C22 C -0.1980(7) 0.2164(5) 0.4387(4) 0.0473(14) Uani 1 1 d . . . . .
H22 H -0.256421 0.308943 0.417176 0.057 Uiso 1 1 calc R U . . .
C21 C -0.2798(7) 0.1168(5) 0.4460(4) 0.0491(14) Uani 1 1 d . . . . .
H21 H -0.386969 0.141827 0.427859 0.059 Uiso 1 1 calc R U . . .
C2 C 0.6595(5) 0.1876(3) 0.2002(3) 0.0622(17) Uani 1 1 d G . . . .
H2 H 0.654349 0.279445 0.179798 0.075 Uiso 1 1 calc R U . . .
C1 C 0.4974(4) 0.1692(3) 0.2419(3) 0.0414(13) Uani 1 1 d G . . . .
C6 C 0.5051(4) 0.0319(4) 0.2724(2) 0.0499(14) Uani 1 1 d G . . . .
H6 H 0.396589 0.019545 0.300264 0.060 Uiso 1 1 calc R U . . .
C5 C 0.6749(6) -0.0870(3) 0.2611(3) 0.0581(16) Uani 1 1 d G . . . .
H5 H 0.679991 -0.178827 0.281513 0.070 Uiso 1 1 calc R U . . .
C4 C 0.8370(4) -0.0685(4) 0.2194(3) 0.0625(17) Uani 1 1 d G . . . .
H4 H 0.950574 -0.148067 0.211903 0.075 Uiso 1 1 calc R U . . .
C3 C 0.8293(4) 0.0687(5) 0.1889(3) 0.0707(19) Uani 1 1 d G . . . .
H3 H 0.937756 0.081068 0.161045 0.085 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
I1 Cu1 2.6637(8) . ?
I1 Cu1 2.6709(8) 2_566 ?
As1 Cu1 2.3791(9) . ?
As1 C7 1.949(2) . ?
As1 C13 1.954(2) . ?
As1 C1 1.950(3) . ?
Cu1 N1 2.081(4) . ?
N1 C19 1.374(6) . ?
N1 C22 1.317(6) . ?
C19 C19 1.408(8) 2_556 ?
C19 C20 1.407(6) 2_556 ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C20 C21 1.352(6) . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C22 C21 1.394(6) . ?
C2 C1 1.3900 . ?
C2 C3 1.3900 . ?
C1 C6 1.3900 . ?
C6 C5 1.3900 . ?
C5 C4 1.3900 . ?
C4 C3 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 75.18(2) . 2_566 ?
C7 As1 Cu1 117.40(10) . . ?
C7 As1 C13 100.11(14) . . ?
C7 As1 C1 102.21(15) . . ?
C13 As1 Cu1 117.71(11) . . ?
C1 As1 Cu1 114.87(11) . . ?
C1 As1 C13 101.96(15) . . ?
I1 Cu1 I1 104.81(2) . 2_566 ?
As1 Cu1 I1 107.21(3) . . ?
As1 Cu1 I1 103.95(3) . 2_566 ?
N1 Cu1 I1 105.66(12) . 2_566 ?
N1 Cu1 I1 119.17(12) . . ?
N1 Cu1 As1 114.50(12) . . ?
C19 N1 Cu1 125.9(3) . . ?
C22 N1 Cu1 117.3(3) . . ?
C22 N1 C19 116.7(4) . . ?
N1 C19 C19 122.4(6) . 2_556 ?
N1 C19 C20 120.0(4) . 2_556 ?
C20 C19 C19 117.6(6) 2_556 2_556 ?
C8 C7 As1 122.52(19) . . ?
C8 C7 C12 120.0 . . ?
C12 C7 As1 117.47(19) . . ?
C7 C8 C9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C10 C11 C12 120.0 . . ?
C11 C12 C7 120.0 . . ?
C21 C20 C19 119.7(4) . 2_556 ?
C14 C13 As1 123.0(2) . . ?
C14 C13 C18 120.0 . . ?
C18 C13 As1 116.9(2) . . ?
C13 C14 C15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C17 C18 C13 120.0 . . ?
N1 C22 C21 124.7(5) . . ?
C20 C21 C22 118.9(5) . . ?
C1 C2 C3 120.0 . . ?
C2 C1 As1 123.2(2) . . ?
C2 C1 C6 120.0 . . ?
C6 C1 As1 116.5(2) . . ?
C5 C6 C1 120.0 . . ?
C4 C5 C6 120.0 . . ?
C3 C4 C5 120.0 . . ?
C4 C3 C2 120.0 . . ?


_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 1.230
_oxdiff_exptl_absorpt_empirical_full_min 0.848
####################################################################### 
# 
# 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_[Cu2I2(AsPh3)2(nap)]n_93K
_database_code_depnum_ccdc_archive 'CCDC 2243366'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2023-02-19 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;
_audit_creation_date             2021-08-10
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H18 As Cu I N'
_chemical_formula_sum            'C22 H18 As Cu I N'
_chemical_formula_weight         561.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHAsCuIN
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'
As As 0.0499 2.0058 '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                   8.1584(7)
_cell_length_b                   9.8905(9)
_cell_length_c                   14.1201(10)
_cell_angle_alpha                87.768(7)
_cell_angle_beta                 74.119(7)
_cell_angle_gamma                66.475(9)
_cell_volume                     1001.60(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2143
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      30.0080
_cell_measurement_theta_min      2.7880
_shelx_estimated_absorpt_T_max   0.646
_shelx_estimated_absorpt_T_min   0.409
_exptl_absorpt_coefficient_mu    4.276
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             544
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 2 2 0.1039
0 2 -1 0.1270
-1 1 0 0.1010
2 -1 2 0.1141
-2 -1 2 0.0641
-1 0 -2 0.1123
3 3 -17 0.0434
8 8 16 0.1003
-10 -10 -10 0.0760
0 0 19 0.0582
-7 -13 -7 0.0658
1 -8 15 0.0668
7 0 18 0.0539
-1 1 2 0.0806

_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.112
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9998 1.9996 1.9991 -0.0086 -0.2180 0.1369
0.0000 1.9996 -1.0000 0.0025 -0.1501 -0.0592
-0.9997 0.9998 -0.0003 0.0497 -0.1310 0.0506
1.9994 -0.9997 2.0000 -0.1579 0.1749 -0.0147
-1.9995 -0.9998 1.9992 0.0838 -0.0391 0.2132
-0.9997 -0.0001 -1.9997 0.1081 -0.0439 -0.0358
2.6826 2.6201 -17.3421 0.2236 0.0235 -0.9744
7.7294 8.2661 15.5356 -0.9262 -0.3009 0.2272
-9.8435 -10.1260 -9.8000 0.9370 0.3044 0.1713
-0.4359 0.3236 18.7858 -0.4253 -0.1382 0.8944
-7.0205 -12.9469 -7.2180 0.7349 0.6617 0.1483
1.4309 -8.1303 15.3384 -0.3655 0.6331 0.6823
7.1461 0.2166 17.9225 -0.8618 0.2800 0.4229
-0.9959 0.9985 2.0059 0.0017 -0.1402 0.1434

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0962
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.857
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8472
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.857
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.705
_diffrn_reflns_theta_min         2.608
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     78.00 106.00   0.20    4.00    --   30.00  54.00 -60.00  140
  2  ω    -71.00  33.00   0.20    4.00    --   30.00  54.00-180.00  520
  3  ω    -71.00  31.00   0.20    4.00    --   30.00  54.00  60.00  510
  4  ω    -71.00  35.00   0.20    4.00    --   30.00  54.00 -60.00  530
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0604382000
_diffrn_orient_matrix_UB_12      -0.0106899000
_diffrn_orient_matrix_UB_13      -0.0238591000
_diffrn_orient_matrix_UB_21      0.0535229000
_diffrn_orient_matrix_UB_22      -0.0774692000
_diffrn_orient_matrix_UB_23      -0.0047802000
_diffrn_orient_matrix_UB_31      -0.0569991000
_diffrn_orient_matrix_UB_32      -0.0064176000
_diffrn_orient_matrix_UB_33      0.0463997000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4238
_reflns_number_total             6317
_reflns_odcompleteness_completeness 99.93
_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 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.351
_refine_diff_density_min         -1.553
_refine_diff_density_rms         0.214
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         6317
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0521
_refine_ls_restrained_S_all      1.001
_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)+(0.0463P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1333
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 C6, C1, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C8, C9, C10, C12, C11, C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C14, C13, C18, C17, C16, C15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C12(H12), C11(H11), C10(H10), C9(H9), C8(H8), C22(H22), C6(H6),
 C5(H5), C4(H4), C3(H3), C2(H2), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C21(H21)
3.b Fitted hexagon refined as free rotating group:
 C12(C11,C10,C9,C8,C7), C6(C5,C4,C3,C2,C1), C14(C15,C16,C17,C18,C13)
;
_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
I1 I 0.77093(5) 0.60453(4) 0.44232(3) 0.02211(11) Uani 1 1 d . . . . .
As1 As 0.74352(8) 0.66867(6) 0.72904(4) 0.01814(13) Uani 1 1 d . . . . .
Cu1 Cu 0.93854(10) 0.65135(7) 0.56711(5) 0.02022(16) Uani 1 1 d . . . . .
N1 N 1.0474(6) 0.8092(5) 0.5387(3) 0.0190(9) Uani 1 1 d . . . . .
C19 C 0.9610(8) 0.9467(6) 0.5057(4) 0.0167(10) Uani 1 1 d . . . . .
C20 C 0.7925(8) 0.9817(6) 0.4829(4) 0.0203(11) Uani 1 1 d . . . . .
H20 H 0.737414 0.912133 0.489997 0.024 Uiso 1 1 calc R U . . .
C12 C 0.6670(6) 0.4552(4) 0.8660(2) 0.0260(12) Uani 1 1 d G . . . .
H12 H 0.682154 0.510156 0.914210 0.031 Uiso 1 1 calc R U . . .
C11 C 0.6265(6) 0.3325(4) 0.89153(19) 0.0230(12) Uani 1 1 d G . . . .
H11 H 0.614080 0.303585 0.957177 0.028 Uiso 1 1 calc R U . . .
C10 C 0.6043(6) 0.2522(4) 0.8210(3) 0.0274(13) Uani 1 1 d G . . . .
H10 H 0.576663 0.168289 0.838442 0.033 Uiso 1 1 calc R U . . .
C9 C 0.6225(6) 0.2945(4) 0.7249(2) 0.0320(15) Uani 1 1 d G . . . .
H9 H 0.607320 0.239561 0.676740 0.038 Uiso 1 1 calc R U . . .
C8 C 0.6629(6) 0.4172(4) 0.69942(19) 0.0283(13) Uani 1 1 d G . . . .
H8 H 0.675393 0.446131 0.633771 0.034 Uiso 1 1 calc R U . . .
C7 C 0.6852(6) 0.4976(3) 0.7699(3) 0.0212(11) Uani 1 1 d G . . . .
C22 C 1.2064(8) 0.7810(6) 0.5590(4) 0.0208(11) Uani 1 1 d . . . . .
H22 H 1.266985 0.686943 0.581217 0.025 Uiso 1 1 calc R U . . .
C6 C 0.4876(4) 0.9676(4) 0.7298(3) 0.0222(11) Uani 1 1 d G . . . .
H6 H 0.599420 0.981705 0.703388 0.027 Uiso 1 1 calc R U . . .
C5 C 0.3161(5) 1.0852(3) 0.7403(3) 0.0249(12) Uani 1 1 d G . . . .
H5 H 0.310825 1.179641 0.721025 0.030 Uiso 1 1 calc R U . . .
C4 C 0.1524(4) 1.0646(3) 0.7790(3) 0.0255(12) Uani 1 1 d G . . . .
H4 H 0.035274 1.144999 0.786131 0.031 Uiso 1 1 calc R U . . .
C3 C 0.1602(4) 0.9265(4) 0.8072(3) 0.0282(13) Uani 1 1 d G . . . .
H3 H 0.048317 0.912421 0.833599 0.034 Uiso 1 1 calc R U . . .
C2 C 0.3316(5) 0.8089(3) 0.7967(3) 0.0252(12) Uani 1 1 d G . . . .
H2 H 0.336910 0.714483 0.815962 0.030 Uiso 1 1 calc R U . . .
C1 C 0.4953(4) 0.8295(3) 0.7580(3) 0.0222(11) Uani 1 1 d G . . . .
C14 C 0.7238(4) 0.8097(4) 0.9152(3) 0.0223(11) Uani 1 1 d G . . . .
H14 H 0.603066 0.877864 0.914146 0.027 Uiso 1 1 calc R U . . .
C15 C 0.7937(5) 0.8215(4) 0.9925(2) 0.0272(12) Uani 1 1 d G . . . .
H15 H 0.720623 0.897595 1.044270 0.033 Uiso 1 1 calc R U . . .
C16 C 0.9704(5) 0.7218(4) 0.9941(2) 0.0253(12) Uani 1 1 d G . . . .
H16 H 1.018125 0.729808 1.046908 0.030 Uiso 1 1 calc R U . . .
C17 C 1.0773(4) 0.6104(4) 0.9184(3) 0.0248(12) Uani 1 1 d G . . . .
H17 H 1.198071 0.542290 0.919422 0.030 Uiso 1 1 calc R U . . .
C18 C 1.0075(5) 0.5987(3) 0.8411(2) 0.0214(11) Uani 1 1 d G . . . .
H18 H 1.080516 0.522557 0.789297 0.026 Uiso 1 1 calc R U . . .
C13 C 0.8307(5) 0.6984(4) 0.8395(2) 0.0208(11) Uani 1 1 d G . . . .
C21 C 0.7082(8) 1.1178(6) 0.4503(4) 0.0222(12) Uani 1 1 d . . . . .
H21 H 0.594242 1.143596 0.434180 0.027 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
I1 Cu1 2.6603(8) . ?
I1 Cu1 2.6656(9) 2_766 ?
As1 Cu1 2.3687(9) . ?
As1 C7 1.960(2) . ?
As1 C1 1.956(3) . ?
As1 C13 1.958(2) . ?
Cu1 N1 2.062(4) . ?
N1 C19 1.388(7) . ?
N1 C22 1.323(7) . ?
C19 C19 1.418(10) 2_776 ?
C19 C20 1.403(7) . ?
C20 C21 1.372(7) . ?
C12 C11 1.3900 . ?
C12 C7 1.3900 . ?
C11 C10 1.3900 . ?
C10 C9 1.3900 . ?
C9 C8 1.3900 . ?
C8 C7 1.3900 . ?
C22 C21 1.415(7) 2_776 ?
C6 C5 1.3900 . ?
C6 C1 1.3900 . ?
C5 C4 1.3900 . ?
C4 C3 1.3900 . ?
C3 C2 1.3900 . ?
C2 C1 1.3900 . ?
C14 C15 1.3900 . ?
C14 C13 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C18 C13 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 75.22(3) . 2_766 ?
C7 As1 Cu1 117.37(11) . . ?
C1 As1 Cu1 115.32(11) . . ?
C1 As1 C7 101.90(16) . . ?
C1 As1 C13 102.13(15) . . ?
C13 As1 Cu1 117.60(11) . . ?
C13 As1 C7 99.87(15) . . ?
I1 Cu1 I1 104.78(3) . 2_766 ?
As1 Cu1 I1 103.05(3) . 2_766 ?
As1 Cu1 I1 107.29(3) . . ?
N1 Cu1 I1 118.61(12) . . ?
N1 Cu1 I1 105.55(13) . 2_766 ?
N1 Cu1 As1 115.81(13) . . ?
C19 N1 Cu1 125.0(3) . . ?
C22 N1 Cu1 117.5(4) . . ?
C22 N1 C19 117.4(5) . . ?
N1 C19 C19 121.6(6) . 2_776 ?
N1 C19 C20 119.6(5) . . ?
C20 C19 C19 118.8(6) . 2_776 ?
C21 C20 C19 119.2(5) . . ?
C11 C12 C7 120.0 . . ?
C10 C11 C12 120.0 . . ?
C9 C10 C11 120.0 . . ?
C10 C9 C8 120.0 . . ?
C7 C8 C9 120.0 . . ?
C12 C7 As1 122.01(19) . . ?
C8 C7 As1 117.99(19) . . ?
C8 C7 C12 120.0 . . ?
N1 C22 C21 124.0(5) . 2_776 ?
C5 C6 C1 120.0 . . ?
C4 C5 C6 120.0 . . ?
C5 C4 C3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C3 C2 C1 120.0 . . ?
C6 C1 As1 116.30(19) . . ?
C2 C1 As1 123.47(19) . . ?
C2 C1 C6 120.0 . . ?
C15 C14 C13 120.0 . . ?
C14 C15 C16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C16 C17 C18 120.0 . . ?
C13 C18 C17 120.0 . . ?
C14 C13 As1 123.35(19) . . ?
C18 C13 As1 116.63(19) . . ?
C18 C13 C14 120.0 . . ?
C20 C21 C22 119.0(5) . 2_776 ?


_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 1.454
_oxdiff_exptl_absorpt_empirical_full_min 0.720
####################################################################### 
# 
# 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_[Cu2I2(AsPh3)2(meprz)]n_298K
_database_code_depnum_ccdc_archive 'CCDC 2243369'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2023-05-31 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;
_audit_creation_date             2023-04-26
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20.5 H18 As Cu I N, C2 H4 N'
_chemical_formula_sum            'C22.50 H22 As Cu I N2'
_chemical_formula_weight         585.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHAsCuIN
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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.9916(5)
_cell_length_b                   18.7540(8)
_cell_length_c                   13.3544(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.323(5)
_cell_angle_gamma                90
_cell_volume                     2245.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2406
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.1910
_cell_measurement_theta_min      3.0710
_shelx_estimated_absorpt_T_max   0.426
_shelx_estimated_absorpt_T_min   0.236
_exptl_absorpt_coefficient_mu    3.819
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.1028
0 1 0 0.1660
1 2 -2 0.1893
-1 -2 2 0.1985
0 -1 -2 0.2440
-1 0 2 0.2274
-1 -1 0 0.1759
1 0 -1 0.1476
-1 0 1 0.2077
-2 -1 -1 0.1572
-2 1 -1 0.1547
2 -1 1 0.1317
-1 2 -1 0.1635
0 -2 1 0.1167
1 -2 0 0.1169
-1 2 0 0.1801
1 2 0 0.1858
2 5 18 0.3099

_exptl_crystal_size_max          0.532
_exptl_crystal_size_mid          0.326
_exptl_crystal_size_min          0.269
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0007 -0.9972 0.0002 0.0361 0.0081 0.0075
0.0007 0.9972 -0.0002 -0.0361 -0.0081 -0.0075
0.9998 1.9922 -1.9935 -0.0816 -0.0774 0.0966
-0.9998 -1.9922 1.9935 0.0816 0.0774 -0.0966
0.0009 -0.9984 -1.9950 0.0115 0.0236 0.1098
-0.9984 0.0022 1.9930 0.0095 0.0612 -0.1116
-0.9976 -0.9962 -0.0020 0.0210 0.0849 -0.0018
0.9977 -0.0016 -0.9954 0.0028 -0.0690 0.0604
-0.9977 0.0016 0.9954 -0.0028 0.0690 -0.0604
-1.9937 -0.9958 -1.0017 -0.0064 0.1694 0.0402
-1.9924 0.9986 -1.0022 -0.0785 0.1533 0.0252
1.9924 -0.9986 1.0022 0.0785 -0.1533 -0.0252
-0.9948 1.9948 -1.0002 -0.0995 0.0684 0.0270
-0.0021 -1.9938 0.9980 0.0844 0.0084 -0.0362
0.9956 -1.9954 0.0026 0.0872 -0.0607 0.0242
-0.9956 1.9954 -0.0026 -0.0872 0.0607 -0.0242
0.9982 1.9934 0.0017 -0.0571 -0.0929 -0.0057
1.7729 5.0209 18.0272 0.0677 -0.3186 -0.9455

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8400
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.344
_diffrn_reflns_theta_min         2.518
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  10.00   0.20    2.00    --   30.00  54.00  30.00  225
  2  ω    -65.00 119.00   0.20    2.00    --   30.00  54.00 -60.00  920
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0150507000
_diffrn_orient_matrix_UB_12      -0.0361727000
_diffrn_orient_matrix_UB_13      0.0123506000
_diffrn_orient_matrix_UB_21      -0.0770262000
_diffrn_orient_matrix_UB_22      -0.0080452000
_diffrn_orient_matrix_UB_23      -0.0078544000
_diffrn_orient_matrix_UB_31      0.0093560000
_diffrn_orient_matrix_UB_32      -0.0075118000
_diffrn_orient_matrix_UB_33      -0.0512756000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3003
_reflns_number_total             4097
_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 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.488
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       0.0009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         4097
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0506
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0528P)²+7.4592P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1421
_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. Restrained distances
 N2B-C22B \\sim N2A-C22A
 with sigma of 0.02
 C22B-C23B \\sim C22A-C23A
 with sigma of 0.02
 N2B-C23B \\sim N2A-C23A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
N2A \\sim C22B \\sim C23A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
N2B \\sim C22A \\sim C23B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C14, C13, C18, C17, C16, C15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7, C12, C11, C10, C9, C8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C6, C5, C4, C3, C2, C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C23B, C22A, N2B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C22B, C23A, N2A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C21, C19, N1, C20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: H19(0.5) C21(0.5) H21A(0.5) H21B(0.5) H21C(0.5) N2B(0.5) C22B(0.5)
 H22B(0.5) C23B(0.5) H23A(0.5) H23B(0.5) H23C(0.5) C23A(0.5) H23D(0.5)
 H23E(0.5) H23F(0.5) C22A(0.5) H22A(0.5) N2A(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C11(H11), C10(H10), C9(H9), C8(H8), C19(H19), C20(H20), C18(H18),
 C17(H17), C16(H16), C15(H15), C14(H14), C6(H6), C5(H5), C4(H4), C3(H3), C2(H2),
  C22B(H22B), C22A(H22A)
6.b Fitted hexagon refined as free rotating group:
 C7(C12,C11,C10,C9,C8), C18(C17,C16,C15,C14,C13), C6(C5,C4,C3,C2,C1)
6.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C23B(H23A,H23B,H23C), C23A(H23D,H23E,H23F)
;
_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
I1 I 0.48638(5) 0.38349(2) 0.50086(4) 0.0506(2) Uani 1 1 d . . . . .
As1 As 0.59647(8) 0.49785(4) 0.74581(5) 0.0386(2) Uani 1 1 d . . . . .
Cu1 Cu 0.63990(10) 0.49592(5) 0.57347(7) 0.0490(3) Uani 1 1 d . . . . .
N1 N 0.8552(7) 0.4967(3) 0.5306(5) 0.0459(14) Uani 1 1 d . . . . .
C7 C 0.6464(5) 0.5852(2) 0.8190(3) 0.0424(15) Uani 1 1 d G . . . .
C12 C 0.7739(5) 0.6212(3) 0.7948(3) 0.0540(18) Uani 1 1 d G . . . .
H12 H 0.829303 0.604194 0.743786 0.065 Uiso 1 1 calc R U . . .
C11 C 0.8186(5) 0.6827(3) 0.8467(4) 0.070(2) Uani 1 1 d G . . . .
H11 H 0.903928 0.706866 0.830522 0.084 Uiso 1 1 calc R U . . .
C10 C 0.7359(7) 0.7082(2) 0.9230(4) 0.076(2) Uani 1 1 d G . . . .
H10 H 0.765777 0.749356 0.957737 0.092 Uiso 1 1 calc R U . . .
C9 C 0.6084(6) 0.6721(3) 0.9472(3) 0.068(2) Uani 1 1 d G . . . .
H9 H 0.553001 0.689173 0.998217 0.081 Uiso 1 1 calc R U . . .
C8 C 0.5637(5) 0.6106(2) 0.8953(4) 0.0545(18) Uani 1 1 d G . . . .
H8 H 0.478374 0.586501 0.911482 0.065 Uiso 1 1 calc R U . . .
C19 C 0.9451(8) 0.4406(4) 0.5348(6) 0.0494(18) Uani 1 1 d . . . . .
H19 H 0.909525 0.397573 0.558231 0.059 Uiso 0.5 1 calc R U P A 2
C20 C 0.9129(9) 0.5569(4) 0.4937(6) 0.0538(19) Uani 1 1 d . . . . .
H20 H 0.854013 0.597604 0.487562 0.065 Uiso 1 1 calc R U . . .
C18 C 0.2883(5) 0.5344(3) 0.7217(4) 0.0578(19) Uani 1 1 d G . . . .
H18 H 0.321871 0.569141 0.679092 0.069 Uiso 1 1 calc R U . . .
C17 C 0.1372(5) 0.5293(3) 0.7363(4) 0.071(2) Uani 1 1 d G . . . .
H17 H 0.069748 0.560618 0.703497 0.085 Uiso 1 1 calc R U . . .
C16 C 0.0870(4) 0.4775(3) 0.8001(4) 0.072(2) Uani 1 1 d G . . . .
H16 H -0.014023 0.474041 0.809856 0.086 Uiso 1 1 calc R U . . .
C15 C 0.1879(6) 0.4307(3) 0.8492(4) 0.077(3) Uani 1 1 d G . . . .
H15 H 0.154329 0.395987 0.891811 0.092 Uiso 1 1 calc R U . . .
C14 C 0.3390(5) 0.4358(2) 0.8346(4) 0.061(2) Uani 1 1 d G . . . .
H14 H 0.406452 0.404508 0.867409 0.073 Uiso 1 1 calc R U . . .
C13 C 0.3892(4) 0.4877(3) 0.7708(4) 0.0424(15) Uani 1 1 d G . . . .
C6 C 0.7518(6) 0.4439(2) 0.9317(3) 0.0546(18) Uani 1 1 d G . . . .
H6 H 0.745676 0.490376 0.955391 0.065 Uiso 1 1 calc R U . . .
C5 C 0.8226(6) 0.3917(3) 0.9918(3) 0.066(2) Uani 1 1 d G . . . .
H5 H 0.863930 0.403227 1.055725 0.079 Uiso 1 1 calc R U . . .
C4 C 0.8317(7) 0.3222(2) 0.9565(4) 0.072(2) Uani 1 1 d G . . . .
H4 H 0.879118 0.287310 0.996685 0.087 Uiso 1 1 calc R U . . .
C3 C 0.7700(7) 0.30501(19) 0.8610(4) 0.087(3) Uani 1 1 d G . . . .
H3 H 0.776053 0.258542 0.837312 0.105 Uiso 1 1 calc R U . . .
C2 C 0.6991(6) 0.3572(2) 0.8009(3) 0.066(2) Uani 1 1 d G . . . .
H2 H 0.657799 0.345690 0.736977 0.080 Uiso 1 1 calc R U . . .
C1 C 0.6900(5) 0.4267(2) 0.8362(3) 0.0416(15) Uani 1 1 d G . . . .
C21 C 0.9038(18) 0.3735(8) 0.5848(16) 0.072(5) Uani 0.5 1 d . . P B 1
H21A H 0.895828 0.382334 0.654971 0.108 Uiso 0.5 1 calc R U P B 1
H21B H 0.979054 0.338123 0.576712 0.108 Uiso 0.5 1 calc R U P B 1
H21C H 0.809754 0.356780 0.554931 0.108 Uiso 0.5 1 calc R U P B 1
N2B N 0.104(5) 0.700(3) 0.645(4) 0.114(13) Uani 0.5 1 d D U P C 2
C22B C 0.195(7) 0.722(5) 0.697(7) 0.13(2) Uani 0.5 1 d D U P C 2
H22B H 0.274244 0.706956 0.661113 0.157 Uiso 0.5 1 calc R U P C 2
C23B C 0.288(5) 0.757(3) 0.782(3) 0.156(17) Uani 0.5 1 d D U P C 2
H23A H 0.375055 0.778122 0.756071 0.234 Uiso 0.5 1 calc R U P C 2
H23B H 0.318108 0.722215 0.831630 0.234 Uiso 0.5 1 calc R U P C 2
H23C H 0.230447 0.793621 0.811025 0.234 Uiso 0.5 1 calc R U P C 2
C23A C 0.354(4) 0.740(2) 0.734(3) 0.148(15) Uani 0.5 1 d D U P D 3
H23D H 0.389583 0.777465 0.692267 0.222 Uiso 0.5 1 calc R U P D 3
H23E H 0.408488 0.697186 0.723385 0.222 Uiso 0.5 1 calc R U P D 3
H23F H 0.368161 0.754085 0.802963 0.222 Uiso 0.5 1 calc R U P D 3
C22A C 0.191(7) 0.728(5) 0.706(6) 0.14(2) Uani 0.5 1 d D U P D 3
H22A H 0.159719 0.732834 0.770626 0.166 Uiso 0.5 1 calc R U P D 3
N2A N 0.079(5) 0.717(3) 0.668(5) 0.14(2) Uani 0.5 1 d D U P D 3


_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 2.6626(10) . ?
I1 Cu1 2.6870(10) 3_666 ?
As1 Cu1 2.3635(11) . ?
As1 C7 1.943(3) . ?
As1 C13 1.928(3) . ?
As1 C1 1.948(3) . ?
Cu1 N1 2.060(6) . ?
N1 C19 1.326(9) . ?
N1 C20 1.350(9) . ?
C7 C12 1.3900 . ?
C7 C8 1.3900 . ?
C12 C11 1.3900 . ?
C11 C10 1.3900 . ?
C10 C9 1.3900 . ?
C9 C8 1.3900 . ?
C19 C20 1.360(10) 3_766 ?
C19 C21 1.483(16) . ?
C18 C17 1.3900 . ?
C18 C13 1.3900 . ?
C17 C16 1.3900 . ?
C16 C15 1.3900 . ?
C15 C14 1.3900 . ?
C14 C13 1.3900 . ?
C6 C5 1.3900 . ?
C6 C1 1.3900 . ?
C5 C4 1.3900 . ?
C4 C3 1.3900 . ?
C3 C2 1.3900 . ?
C2 C1 1.3900 . ?
N2B C22B 1.11(3) . ?
C22B C23B 1.50(4) . ?
C23A C22A 1.50(4) . ?
C22A N2A 1.11(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 70.18(4) . 3_666 ?
C7 As1 Cu1 117.01(14) . . ?
C7 As1 C1 101.1(2) . . ?
C13 As1 Cu1 113.59(15) . . ?
C13 As1 C7 100.7(2) . . ?
C13 As1 C1 101.7(2) . . ?
C1 As1 Cu1 119.86(14) . . ?
I1 Cu1 I1 109.82(4) . 3_666 ?
As1 Cu1 I1 104.33(4) . . ?
As1 Cu1 I1 104.51(4) . 3_666 ?
N1 Cu1 I1 105.71(16) . 3_666 ?
N1 Cu1 I1 112.15(16) . . ?
N1 Cu1 As1 119.89(18) . . ?
C19 N1 Cu1 124.4(5) . . ?
C19 N1 C20 115.4(6) . . ?
C20 N1 Cu1 120.2(5) . . ?
C12 C7 As1 117.2(3) . . ?
C12 C7 C8 120.0 . . ?
C8 C7 As1 122.8(3) . . ?
C7 C12 C11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C9 C10 C11 120.0 . . ?
C10 C9 C8 120.0 . . ?
C9 C8 C7 120.0 . . ?
N1 C19 C20 122.8(7) . 3_766 ?
N1 C19 C21 121.3(9) . . ?
C20 C19 C21 115.4(9) 3_766 . ?
N1 C20 C19 121.8(7) . 3_766 ?
C17 C18 C13 120.0 . . ?
C18 C17 C16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C16 C15 C14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C18 C13 As1 117.4(3) . . ?
C14 C13 As1 122.6(3) . . ?
C14 C13 C18 120.0 . . ?
C5 C6 C1 120.0 . . ?
C6 C5 C4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C1 C2 C3 120.0 . . ?
C6 C1 As1 122.2(3) . . ?
C2 C1 As1 117.7(3) . . ?
C2 C1 C6 120.0 . . ?
N2B C22B C23B 166(9) . . ?
N2A C22A C23A 167(10) . . ?

_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 1.565
_oxdiff_exptl_absorpt_empirical_full_min 0.801
####################################################################### 
# 
# 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_[Cu2I2(AsPh3)2(meprz)]n_93K
_database_code_depnum_ccdc_archive 'CCDC 2243370'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2023-05-31 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;
_audit_creation_date             2023-04-26
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20.5 H18 As Cu I N, C2 H3 N'
_chemical_formula_sum            'C22.50 H21 As Cu I N2'
_chemical_formula_weight         584.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHAsCuIN
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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.0308(3)
_cell_length_b                   18.6283(9)
_cell_length_c                   13.2450(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.467(3)
_cell_angle_gamma                90
_cell_volume                     2221.42(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4825
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      32.4260
_cell_measurement_theta_min      2.8240
_shelx_estimated_absorpt_T_max   0.390
_shelx_estimated_absorpt_T_min   0.270
_exptl_absorpt_coefficient_mu    3.861
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1140
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 -1 0.1622
1 -1 1 0.2490
-2 0 1 0.1283
2 -1 0 0.2212
1 1 -2 0.1195
-1 -1 2 0.1977
-11 13 3 0.0738
11 -12 -5 0.2438
6 -14 -13 0.2190
-6 14 13 0.0914
0 21 11 0.0750
0 -21 -11 0.2346
7 22 -3 0.0263
-9 -19 0 0.2307
0 -15 15 0.2768
0 -26 0 0.2534

_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.3
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0019 1.0006 -0.9977 0.0030 -0.0208 0.1038
1.0019 -1.0006 0.9977 -0.0030 0.0208 -0.1038
-2.0034 0.0036 0.9980 0.0476 -0.1407 0.0659
2.0035 -1.0022 -0.0001 -0.0435 0.1018 -0.1187
1.0015 0.9970 -1.9958 -0.0447 0.1199 0.0379
-1.0015 -0.9970 1.9958 0.0447 -0.1199 -0.0379
-11.0458 12.7378 3.1566 0.5572 -0.5017 0.6616
10.9104 -12.1114 -5.4644 -0.6153 0.5540 -0.5608
6.3414 -14.4414 -13.1704 -0.9099 0.4051 -0.0892
-6.2137 14.2543 13.4004 0.9112 -0.4057 0.0712
-0.3325 20.8156 11.3437 0.9936 0.1044 -0.0434
0.3462 -20.8380 -11.3235 -0.9937 -0.1044 0.0416
6.8859 21.9133 -2.9451 0.4961 0.8593 0.1240
-8.9673 -18.6081 -0.3191 -0.4939 -0.8555 0.1552
-0.0760 -15.2182 15.1801 0.0627 -0.5967 -0.8000
0.1121 -26.2260 -0.2511 -0.7790 -0.4498 -0.4369

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14008
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.672
_diffrn_reflns_theta_min         2.513
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00 109.00   0.10    3.00    --   30.00  54.00-120.00 1830
  2  ω     26.00  53.00   0.10    3.00    --   30.00  54.00 120.00  270
  3  ω     24.00  72.00   0.10    3.00    --   30.00  54.00  90.00  480
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0070197000
_diffrn_orient_matrix_UB_12      0.0293522000
_diffrn_orient_matrix_UB_13      0.0335222000
_diffrn_orient_matrix_UB_21      0.0596260000
_diffrn_orient_matrix_UB_22      0.0176085000
_diffrn_orient_matrix_UB_23      -0.0213579000
_diffrn_orient_matrix_UB_31      -0.0508626000
_diffrn_orient_matrix_UB_32      0.0167877000
_diffrn_orient_matrix_UB_33      -0.0361253000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5318
_reflns_number_total             7384
_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 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.124
_refine_diff_density_min         -1.143
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         7384
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.057
_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)+(0.0396P)²+3.7665P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1074
_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. Restrained distances
 N2A-C22A \\sim N2B-C22B
 with sigma of 0.02
 C22A-C23A \\sim C22B-C23B
 with sigma of 0.02
 N2A-C23A \\sim N2B-C23B
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 N2A, C22A, C23A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C23B, C22B, N2B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C21, C19, N1, C20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C23B)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C22B)=Sof(N2B)=1-FVAR(1)
 Sof(N2A)=Sof(C22A)=Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(1)
 Fixed Sof: H19(0.5) C21(0.5) H21A(0.5) H21B(0.5) H21C(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C6(H6), C12(H12), C18(H18), C8(H8), C14(H14), C2(H2), C17(H17),
 C11(H11), C16(H16), C5(H5), C10(H10), C9(H9), C4(H4), C15(H15), C3(H3),
 C20(H20)
5.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C23A(H23A,H23B,H23C), C23B(H23D,H23E,H23F)
;
_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
I1 I 0.51737(3) 0.38165(2) 0.49937(2) 0.02963(8) Uani 1 1 d . . . . .
As1 As 0.40691(4) 0.49823(2) 0.25345(2) 0.02006(8) Uani 1 1 d . . . . .
Cu1 Cu 0.36357(5) 0.49569(3) 0.42714(3) 0.02853(12) Uani 1 1 d . . . . .
C13 C 0.6152(4) 0.4872(2) 0.2285(2) 0.0222(7) Uani 1 1 d . . . . .
N1 N 0.1489(4) 0.4948(2) 0.4690(3) 0.0415(9) Uani 1 1 d . . . . .
C19 C 0.0593(5) 0.4369(3) 0.4624(3) 0.0356(9) Uani 1 1 d . . . . .
H19 H 0.094228 0.392936 0.436814 0.043 Uiso 0.5 1 calc R U P A 2
C7 C 0.3576(4) 0.5869(2) 0.1798(2) 0.0228(7) Uani 1 1 d . . . . .
C1 C 0.3128(4) 0.4271(2) 0.1612(2) 0.0235(7) Uani 1 1 d . . . . .
C6 C 0.2496(4) 0.4441(2) 0.0650(2) 0.0269(8) Uani 1 1 d . . . . .
H6 H 0.256150 0.491751 0.040298 0.032 Uiso 1 1 calc R U . . .
C12 C 0.2310(4) 0.6240(2) 0.2033(3) 0.0278(8) Uani 1 1 d . . . . .
H12 H 0.174973 0.607124 0.256283 0.033 Uiso 1 1 calc R U . . .
C18 C 0.7178(4) 0.5325(3) 0.2800(3) 0.0294(8) Uani 1 1 d . . . . .
H18 H 0.685014 0.567598 0.325321 0.035 Uiso 1 1 calc R U . . .
C8 C 0.4414(4) 0.6134(2) 0.1043(3) 0.0280(8) Uani 1 1 d . . . . .
H8 H 0.528736 0.588856 0.088270 0.034 Uiso 1 1 calc R U . . .
C14 C 0.6648(4) 0.4352(2) 0.1635(3) 0.0309(8) Uani 1 1 d . . . . .
H14 H 0.595525 0.403879 0.128481 0.037 Uiso 1 1 calc R U . . .
C2 C 0.3035(5) 0.3567(3) 0.1948(3) 0.0375(10) Uani 1 1 d . . . . .
H2 H 0.346970 0.344128 0.260014 0.045 Uiso 1 1 calc R U . . .
C17 C 0.8684(4) 0.5265(3) 0.2655(3) 0.0381(10) Uani 1 1 d . . . . .
H17 H 0.937932 0.557982 0.300073 0.046 Uiso 1 1 calc R U . . .
C11 C 0.1856(4) 0.6857(3) 0.1501(3) 0.0369(10) Uani 1 1 d . . . . .
H11 H 0.097924 0.710234 0.165658 0.044 Uiso 1 1 calc R U . . .
C16 C 0.9171(4) 0.4747(3) 0.2005(3) 0.0395(11) Uani 1 1 d . . . . .
H16 H 1.019909 0.470696 0.190831 0.047 Uiso 1 1 calc R U . . .
C5 C 0.1769(4) 0.3918(2) 0.0049(3) 0.0316(9) Uani 1 1 d . . . . .
H5 H 0.133084 0.404184 -0.060274 0.038 Uiso 1 1 calc R U . . .
C10 C 0.2691(5) 0.7111(3) 0.0743(3) 0.0414(11) Uani 1 1 d . . . . .
H10 H 0.238047 0.752821 0.037256 0.050 Uiso 1 1 calc R U . . .
C9 C 0.3979(5) 0.6757(2) 0.0522(3) 0.0366(9) Uani 1 1 d . . . . .
H9 H 0.456477 0.694043 0.001521 0.044 Uiso 1 1 calc R U . . .
C4 C 0.1679(5) 0.3221(3) 0.0390(3) 0.0369(9) Uani 1 1 d . . . . .
H4 H 0.118324 0.286631 -0.002617 0.044 Uiso 1 1 calc R U . . .
C15 C 0.8165(4) 0.4290(3) 0.1497(3) 0.0384(10) Uani 1 1 d . . . . .
H15 H 0.850077 0.393330 0.105591 0.046 Uiso 1 1 calc R U . . .
C3 C 0.2313(6) 0.3041(3) 0.1340(3) 0.0463(12) Uani 1 1 d . . . . .
H3 H 0.225752 0.256200 0.157898 0.056 Uiso 1 1 calc R U . . .
N2A N 0.916(4) 0.6939(18) 0.335(3) 0.063(7) Uani 0.37(5) 1 d D . P B 1
C22A C 0.827(3) 0.725(3) 0.289(2) 0.053(6) Uani 0.37(5) 1 d D . P B 1
C21 C 0.0952(10) 0.3748(6) 0.4132(8) 0.048(2) Uani 0.5 1 d . . P C 1
H21A H 0.187513 0.354930 0.445605 0.071 Uiso 0.5 1 calc R U P C 1
H21B H 0.108803 0.385640 0.342073 0.071 Uiso 0.5 1 calc R U P C 1
H21C H 0.014939 0.339769 0.416873 0.071 Uiso 0.5 1 calc R U P C 1
C23A C 0.705(3) 0.752(2) 0.221(3) 0.084(9) Uani 0.37(5) 1 d D . P B 1
H23A H 0.743777 0.787675 0.175137 0.126 Uiso 0.37(5) 1 calc R U P B 1
H23B H 0.631301 0.775318 0.261095 0.126 Uiso 0.37(5) 1 calc R U P B 1
H23C H 0.658317 0.712767 0.181770 0.126 Uiso 0.37(5) 1 calc R U P B 1
C20 C 0.0867(5) 0.5584(3) 0.5065(3) 0.0455(11) Uani 1 1 d . . . . .
H20 H 0.146675 0.600326 0.511002 0.055 Uiso 1 1 calc R U . . .
C23B C 0.659(3) 0.7401(9) 0.266(2) 0.085(6) Uani 0.63(5) 1 d D . P B 2
H23D H 0.623673 0.702610 0.218277 0.127 Uiso 0.63(5) 1 calc R U P B 2
H23E H 0.664843 0.785897 0.230180 0.127 Uiso 0.63(5) 1 calc R U P B 2
H23F H 0.590180 0.744720 0.319323 0.127 Uiso 0.63(5) 1 calc R U P B 2
C22B C 0.806(2) 0.7210(16) 0.3115(15) 0.055(4) Uani 0.63(5) 1 d D . P B 2
N2B N 0.920(2) 0.7101(13) 0.3500(14) 0.055(4) Uani 0.63(5) 1 d D . P B 2


_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 2.6740(6) . ?
I1 Cu1 2.6761(6) 3_666 ?
As1 Cu1 2.3640(5) . ?
As1 C13 1.946(3) . ?
As1 C7 1.952(4) . ?
As1 C1 1.953(4) . ?
Cu1 Cu1 3.0136(10) 3_666 ?
Cu1 N1 2.057(4) . ?
C13 C18 1.391(5) . ?
C13 C14 1.393(5) . ?
N1 C19 1.347(6) . ?
N1 C20 1.416(6) . ?
C19 C21 1.379(11) . ?
C19 C20 1.415(6) 3_566 ?
C7 C12 1.393(5) . ?
C7 C8 1.390(5) . ?
C1 C6 1.391(5) . ?
C1 C2 1.389(6) . ?
C6 C5 1.390(5) . ?
C12 C11 1.394(6) . ?
C18 C17 1.393(5) . ?
C8 C9 1.391(6) . ?
C14 C15 1.401(5) . ?
C2 C3 1.396(6) . ?
C17 C16 1.387(7) . ?
C11 C10 1.384(6) . ?
C16 C15 1.382(7) . ?
C5 C4 1.379(6) . ?
C10 C9 1.388(6) . ?
C4 C3 1.383(6) . ?
N2A C22A 1.131(18) . ?
C22A C23A 1.457(16) . ?
C23B C22B 1.456(13) . ?
C22B N2B 1.134(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 68.565(19) . 3_666 ?
C13 As1 Cu1 113.48(10) . . ?
C13 As1 C7 100.96(14) . . ?
C13 As1 C1 101.66(14) . . ?
C7 As1 Cu1 117.05(10) . . ?
C7 As1 C1 100.97(15) . . ?
C1 As1 Cu1 119.91(10) . . ?
I1 Cu1 I1 111.434(18) . 3_666 ?
I1 Cu1 Cu1 55.683(17) 3_666 3_666 ?
I1 Cu1 Cu1 55.751(17) . 3_666 ?
As1 Cu1 I1 104.08(2) . . ?
As1 Cu1 I1 104.16(2) . 3_666 ?
As1 Cu1 Cu1 115.66(2) . 3_666 ?
N1 Cu1 I1 111.80(11) . . ?
N1 Cu1 I1 105.60(12) . 3_666 ?
N1 Cu1 As1 119.56(10) . . ?
N1 Cu1 Cu1 124.64(10) . 3_666 ?
C18 C13 As1 118.0(3) . . ?
C18 C13 C14 119.4(3) . . ?
C14 C13 As1 122.6(3) . . ?
C19 N1 Cu1 124.2(3) . . ?
C19 N1 C20 116.1(4) . . ?
C20 N1 Cu1 119.7(3) . . ?
N1 C19 C21 122.7(5) . . ?
N1 C19 C20 120.0(4) . 3_566 ?
C21 C19 C20 116.6(6) . 3_566 ?
C12 C7 As1 117.9(3) . . ?
C8 C7 As1 123.0(3) . . ?
C8 C7 C12 119.1(4) . . ?
C6 C1 As1 123.1(3) . . ?
C2 C1 As1 118.3(3) . . ?
C2 C1 C6 118.6(4) . . ?
C5 C6 C1 120.4(4) . . ?
C7 C12 C11 120.8(4) . . ?
C13 C18 C17 120.2(4) . . ?
C7 C8 C9 120.3(4) . . ?
C13 C14 C15 120.2(4) . . ?
C1 C2 C3 120.9(4) . . ?
C16 C17 C18 120.1(4) . . ?
C10 C11 C12 119.5(4) . . ?
C15 C16 C17 120.2(3) . . ?
C4 C5 C6 120.6(3) . . ?
C11 C10 C9 120.2(4) . . ?
C10 C9 C8 120.0(4) . . ?
C5 C4 C3 119.7(4) . . ?
C16 C15 C14 119.9(4) . . ?
C4 C3 C2 119.8(4) . . ?
N2A C22A C23A 170(5) . . ?
C19 C20 N1 123.9(4) 3_566 . ?
N2B C22B C23B 176(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.513
_oxdiff_exptl_absorpt_empirical_full_min 0.688
####################################################################### 
# 
# 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_[Cu2I2(AsPh3)2(dimeprz)]n_298K
_database_code_depnum_ccdc_archive 'CCDC 2243440'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2023-05-31 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;
_audit_creation_date             2023-04-26
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H19 As Cu I N, C2 H3 N'
_chemical_formula_sum            'C23 H22 As Cu I N2'
_chemical_formula_weight         591.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHAsCuIN
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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.0527(4)
_cell_length_b                   19.0423(10)
_cell_length_c                   13.4001(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.435(5)
_cell_angle_gamma                90
_cell_volume                     2303.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2513
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      24.0340
_cell_measurement_theta_min      2.7970
_shelx_estimated_absorpt_T_max   0.730
_shelx_estimated_absorpt_T_min   0.422
_exptl_absorpt_coefficient_mu    3.725
_exptl_absorpt_correction_T_max  0.167
_exptl_absorpt_correction_T_min  0.017
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1156
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -2 0.0834
2 -1 -1 0.1313
0 1 1 0.0510
0 -1 -1 0.0874
0 -1 1 0.0515
0 1 -1 0.0750
0 -2 1 0.0582
0 2 -1 0.0582
0 1 0 0.0327
0 -1 0 0.0557
2 1 -2 0.1216
-1 -1 1 0.1195
-2 -1 0 0.1360
2 1 0 0.1222
1 -2 -2 0.1088
-1 2 2 0.0834
-1 1 -2 0.0914
1 -1 2 0.0654

_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.088
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 1.0000 -2.0000 -0.0888 -0.0082 0.0687
2.0000 -1.0000 -1.0000 0.0747 0.0353 0.1441
0.0000 1.0000 1.0000 0.0306 -0.0497 -0.0284
-0.0000 -1.0000 -1.0000 -0.0306 0.0497 0.0284
0.0000 -1.0000 1.0000 0.0490 0.0220 -0.0363
-0.0000 1.0000 -1.0000 -0.0490 -0.0220 0.0363
-0.0000 -2.0000 1.0000 0.0582 0.0579 -0.0403
0.0000 2.0000 -1.0000 -0.0582 -0.0579 0.0403
0.0000 1.0000 -0.0000 -0.0092 -0.0359 0.0040
-0.0000 -1.0000 0.0000 0.0092 0.0359 -0.0040
2.0000 1.0000 -2.0000 0.0165 -0.0226 0.1844
-1.0000 -1.0000 1.0000 -0.0036 0.0292 -0.0942
-2.0000 -1.0000 0.0000 -0.0961 0.0503 -0.1197
2.0000 1.0000 -0.0000 0.0961 -0.0503 0.1197
1.0000 -2.0000 -2.0000 -0.0085 0.0923 0.1146
-1.0000 2.0000 2.0000 0.0085 -0.0923 -0.1146
-1.0000 1.0000 -2.0000 -0.1414 -0.0010 0.0108
1.0000 -1.0000 2.0000 0.1414 0.0010 -0.0108

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9287
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.366
_diffrn_reflns_theta_min         2.497
_diffrn_ambient_temperature      298.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     73.00  99.00   0.10    3.00    --   30.00  54.00  90.00  260
  2  ω    -74.00 109.00   0.10    3.00    --   30.00  54.00 150.00 1830
  3  ω    -12.00  27.00   0.10    3.00    --   30.00  54.00  90.00  390
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0526371000
_diffrn_orient_matrix_UB_12      -0.0092140000
_diffrn_orient_matrix_UB_13      0.0397837000
_diffrn_orient_matrix_UB_21      -0.0072006000
_diffrn_orient_matrix_UB_22      -0.0358793000
_diffrn_orient_matrix_UB_23      -0.0138533000
_diffrn_orient_matrix_UB_31      0.0578519000
_diffrn_orient_matrix_UB_32      0.0039618000
_diffrn_orient_matrix_UB_33      -0.0323440000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3102
_reflns_number_total             4217
_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 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.164
_refine_diff_density_min         -1.261
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4217
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.035
_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)+(0.0744P)²+0.1494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1441
_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. Restrained distances
 C23A-C22A \\sim C23B-C22B
 with sigma of 0.02
 C22A-N2A \\sim C22B-N2B
 with sigma of 0.02
 C23A-N2A \\sim C23B-N2B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C23B \\sim C22A \\sim N2B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C23B \\sim N2B \\sim C22B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
N2A \\sim C22A \\sim C23A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 N2A, C22B, C23A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C23B, C22A, N2B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C22A, N2B, C23B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C23A(0.5) H23A(0.5) H23B(0.5) H23C(0.5) C22A(0.5) N2A(0.5)
 C23B(0.5) H23D(0.5) H23E(0.5) H23F(0.5) C22B(0.5) N2B(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C12(H12), C18(H18), C8(H8), C6(H6), C16(H16), C11(H11), C17(H17),
 C2(H2), C9(H9), C14(H14), C10(H10), C3(H3), C15(H15), C5(H5), C4(H4)
6.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C23A(H23A,H23B,H23C), C23B(H23D,H23E,H23F)
;
_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
I1 I 0.48047(4) 0.38565(2) 0.49667(3) 0.05469(19) Uani 1 1 d . . . . .
As1 As 0.59430(7) 0.49397(3) 0.74654(5) 0.0466(2) Uani 1 1 d . . . . .
Cu1 Cu 0.64285(9) 0.49184(4) 0.57473(6) 0.0535(2) Uani 1 1 d . . . . .
N1 N 0.8576(5) 0.4940(2) 0.5326(4) 0.0485(12) Uani 1 1 d . . . . .
C19 C 0.9527(6) 0.4404(3) 0.5418(5) 0.0487(14) Uani 1 1 d . . . . .
C20 C 0.9071(6) 0.5525(3) 0.4910(5) 0.0507(15) Uani 1 1 d . . . . .
H20 H 0.843221 0.590754 0.483669 0.061 Uiso 1 1 calc R U . . .
C1 C 0.6810(6) 0.4231(3) 0.8381(5) 0.0474(14) Uani 1 1 d . . . . .
C13 C 0.3862(7) 0.4867(3) 0.7715(5) 0.0510(15) Uani 1 1 d . . . . .
C7 C 0.6495(7) 0.5799(3) 0.8173(4) 0.0501(15) Uani 1 1 d . . . . .
C12 C 0.7721(7) 0.6148(3) 0.7891(5) 0.0599(17) Uani 1 1 d . . . . .
H12 H 0.819801 0.598595 0.734515 0.072 Uiso 1 1 calc R U . . .
C18 C 0.2898(7) 0.5341(4) 0.7222(5) 0.0628(18) Uani 1 1 d . . . . .
H18 H 0.325247 0.567617 0.679549 0.075 Uiso 1 1 calc R U . . .
C8 C 0.5748(8) 0.6077(4) 0.8950(5) 0.0618(17) Uani 1 1 d . . . . .
H8 H 0.489933 0.585449 0.914070 0.074 Uiso 1 1 calc R U . . .
C6 C 0.7529(7) 0.4398(4) 0.9310(5) 0.0609(17) Uani 1 1 d . . . . .
H6 H 0.757418 0.486235 0.952535 0.073 Uiso 1 1 calc R U . . .
C16 C 0.0853(8) 0.4818(5) 0.7991(6) 0.074(2) Uani 1 1 d . . . . .
H16 H -0.015457 0.479878 0.808125 0.089 Uiso 1 1 calc R U . . .
C11 C 0.8264(8) 0.6740(4) 0.8405(6) 0.073(2) Uani 1 1 d . . . . .
H11 H 0.912653 0.695693 0.822925 0.087 Uiso 1 1 calc R U . . .
C21 C 0.9055(7) 0.3740(3) 0.5893(6) 0.067(2) Uani 1 1 d . . . . .
H21A H 0.901327 0.381160 0.659886 0.100 Uiso 1 1 calc R U . . .
H21B H 0.975593 0.337478 0.578144 0.100 Uiso 1 1 calc R U . . .
H21C H 0.809410 0.360527 0.560248 0.100 Uiso 1 1 calc R U . . .
C17 C 0.1383(8) 0.5310(5) 0.7372(6) 0.074(2) Uani 1 1 d . . . . .
H17 H 0.073272 0.562798 0.704524 0.089 Uiso 1 1 calc R U . . .
C2 C 0.6788(8) 0.3541(4) 0.8084(5) 0.0657(19) Uani 1 1 d . . . . .
H2 H 0.633809 0.342032 0.746050 0.079 Uiso 1 1 calc R U . . .
C9 C 0.6243(9) 0.6675(4) 0.9439(6) 0.071(2) Uani 1 1 d . . . . .
H9 H 0.571755 0.685916 0.994843 0.085 Uiso 1 1 calc R U . . .
C14 C 0.3307(7) 0.4373(4) 0.8334(5) 0.0681(19) Uani 1 1 d . . . . .
H14 H 0.394307 0.404720 0.865793 0.082 Uiso 1 1 calc R U . . .
C10 C 0.7502(10) 0.7001(4) 0.9184(6) 0.075(2) Uani 1 1 d . . . . .
H10 H 0.784880 0.739848 0.953158 0.090 Uiso 1 1 calc R U . . .
C3 C 0.7420(9) 0.3025(4) 0.8694(6) 0.078(2) Uani 1 1 d . . . . .
H3 H 0.736347 0.255813 0.848890 0.093 Uiso 1 1 calc R U . . .
C15 C 0.1803(8) 0.4355(5) 0.8479(6) 0.081(2) Uani 1 1 d . . . . .
H15 H 0.144296 0.402547 0.891111 0.098 Uiso 1 1 calc R U . . .
C5 C 0.8176(9) 0.3872(4) 0.9911(6) 0.078(2) Uani 1 1 d . . . . .
H5 H 0.864413 0.398674 1.053185 0.094 Uiso 1 1 calc R U . . .
C4 C 0.8136(9) 0.3194(4) 0.9606(6) 0.079(2) Uani 1 1 d . . . . .
H4 H 0.858893 0.284550 1.000857 0.095 Uiso 1 1 calc R U . . .
C23A C 0.381(3) 0.7414(19) 0.717(2) 0.121(11) Uani 0.5 1 d D U P A 1
H23A H 0.429853 0.709738 0.674439 0.181 Uiso 0.5 1 calc R U P A 1
H23B H 0.420318 0.735650 0.784799 0.181 Uiso 0.5 1 calc R U P A 1
H23C H 0.396142 0.788849 0.695751 0.181 Uiso 0.5 1 calc R U P A 1
C22A C 0.218(5) 0.726(4) 0.709(5) 0.136(17) Uani 0.5 1 d D U P A 1
N2A N 0.105(4) 0.714(4) 0.674(3) 0.137(16) Uani 0.5 1 d D U P A 1
C23B C 0.321(5) 0.749(3) 0.764(2) 0.176(16) Uani 0.5 1 d D U P B 2
H23D H 0.362297 0.793107 0.745985 0.264 Uiso 0.5 1 calc R U P B 2
H23E H 0.399271 0.714564 0.772589 0.264 Uiso 0.5 1 calc R U P B 2
H23F H 0.274118 0.753667 0.825151 0.264 Uiso 0.5 1 calc R U P B 2
C22B C 0.210(5) 0.725(3) 0.683(3) 0.101(12) Uani 0.5 1 d D U P B 2
N2B N 0.110(5) 0.705(3) 0.639(3) 0.123(12) Uani 0.5 1 d D U P B 2


_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 2.6658(9) . ?
I1 Cu1 2.7275(9) 3_666 ?
As1 Cu1 2.3772(10) . ?
As1 C1 1.948(6) . ?
As1 C13 1.944(6) . ?
As1 C7 1.937(6) . ?
Cu1 N1 2.067(5) . ?
N1 C19 1.334(7) . ?
N1 C20 1.340(8) . ?
C19 C20 1.382(8) 3_766 ?
C19 C21 1.493(8) . ?
C1 C6 1.396(8) . ?
C1 C2 1.373(9) . ?
C13 C18 1.387(9) . ?
C13 C14 1.375(9) . ?
C7 C12 1.372(9) . ?
C7 C8 1.389(8) . ?
C12 C11 1.390(10) . ?
C18 C17 1.403(9) . ?
C8 C9 1.372(10) . ?
C6 C5 1.386(10) . ?
C16 C17 1.363(11) . ?
C16 C15 1.363(11) . ?
C11 C10 1.387(11) . ?
C2 C3 1.374(10) . ?
C9 C10 1.365(11) . ?
C14 C15 1.391(9) . ?
C3 C4 1.377(10) . ?
C5 C4 1.355(10) . ?
C23A C22A 1.50(3) . ?
C22A N2A 1.12(3) . ?
C23B C22B 1.49(3) . ?
C22B N2B 1.12(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 71.77(3) . 3_666 ?
C1 As1 Cu1 120.16(18) . . ?
C13 As1 Cu1 114.82(19) . . ?
C13 As1 C1 101.0(3) . . ?
C7 As1 Cu1 115.38(19) . . ?
C7 As1 C1 101.6(3) . . ?
C7 As1 C13 101.1(3) . . ?
I1 Cu1 I1 108.23(3) . 3_666 ?
As1 Cu1 I1 102.94(3) . 3_666 ?
As1 Cu1 I1 104.79(3) . . ?
N1 Cu1 I1 104.82(14) . 3_666 ?
N1 Cu1 I1 114.18(14) . . ?
N1 Cu1 As1 120.82(15) . . ?
C19 N1 Cu1 125.0(4) . . ?
C19 N1 C20 116.2(5) . . ?
C20 N1 Cu1 118.8(4) . . ?
N1 C19 C20 119.9(5) . 3_766 ?
N1 C19 C21 118.9(5) . . ?
C20 C19 C21 121.2(6) 3_766 . ?
N1 C20 C19 124.0(6) . 3_766 ?
C6 C1 As1 122.8(5) . . ?
C2 C1 As1 119.0(5) . . ?
C2 C1 C6 118.1(6) . . ?
C18 C13 As1 117.0(5) . . ?
C14 C13 As1 123.8(5) . . ?
C14 C13 C18 119.2(6) . . ?
C12 C7 As1 117.2(5) . . ?
C12 C7 C8 118.2(6) . . ?
C8 C7 As1 124.5(5) . . ?
C7 C12 C11 121.2(7) . . ?
C13 C18 C17 119.4(7) . . ?
C9 C8 C7 121.0(7) . . ?
C5 C6 C1 120.0(7) . . ?
C17 C16 C15 119.9(7) . . ?
C10 C11 C12 119.1(7) . . ?
C16 C17 C18 120.7(8) . . ?
C1 C2 C3 121.1(7) . . ?
C10 C9 C8 120.4(7) . . ?
C13 C14 C15 120.5(7) . . ?
C9 C10 C11 119.9(7) . . ?
C2 C3 C4 120.4(8) . . ?
C16 C15 C14 120.4(7) . . ?
C4 C5 C6 120.9(7) . . ?
C5 C4 C3 119.4(7) . . ?
N2A C22A C23A 159(6) . . ?
N2B C22B C23B 165(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.775
_oxdiff_exptl_absorpt_empirical_full_min 0.636
####################################################################### 
# 
# 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_[Cu2Br2(AsPh3)2(pym)]n_93K
_database_code_depnum_ccdc_archive 'CCDC 2243443'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2023-07-06 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;
_audit_creation_date             2023-06-20
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H34 As2 Br2 Cu2 N2'
_chemical_formula_sum            'C40 H34 As2 Br2 Cu2 N2'
_chemical_formula_weight         979.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHAsCuBrN
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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   10.6319(5)
_cell_length_b                   12.0913(8)
_cell_length_c                   14.9764(8)
_cell_angle_alpha                90.834(5)
_cell_angle_beta                 104.965(5)
_cell_angle_gamma                101.163(5)
_cell_volume                     1820.54(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4264
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      28.2390
_cell_measurement_theta_min      2.7220
_shelx_estimated_absorpt_T_max   0.490
_shelx_estimated_absorpt_T_min   0.324
_exptl_absorpt_coefficient_mu    5.198
_exptl_absorpt_correction_T_max  0.076
_exptl_absorpt_correction_T_min  0.019
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.91a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             964
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -2 0 0.1049
0 1 2 0.1689
0 -1 -2 0.1057
1 -1 -1 0.0971
-1 1 1 0.0901
0 0 -1 0.1003
2 -1 -1 0.1034
2 0 -1 0.1040
-2 0 1 0.0556
1 0 1 0.1850
0 1 -1 0.1243
1 2 -1 0.1156
1 1 0 0.1308
-2 2 1 0.0554
0 0 1 0.1662
0 -1 1 0.1497
0 1 0 0.0908
-1 1 -2 0.0781
1 -2 -2 0.0750

_exptl_crystal_size_max          0.277
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0037 -1.9966 -0.0008 0.0385 -0.0950 0.0732
-0.0013 1.0029 1.9963 -0.0418 0.0892 0.0657
0.0013 -1.0029 -1.9963 0.0418 -0.0892 -0.0657
1.0017 -0.9984 -1.0011 0.0683 -0.0528 0.0191
-1.0017 0.9984 1.0011 -0.0683 0.0528 -0.0191
-0.0002 -0.0016 -0.9988 0.0239 -0.0157 -0.0399
2.0019 -0.9955 -1.0047 0.1186 -0.0320 0.0639
2.0001 0.0042 -1.0060 0.1245 0.0258 0.0498
-2.0001 -0.0042 1.0060 -0.1245 -0.0258 -0.0498
1.0004 0.0045 0.9952 0.0265 0.0364 0.0848
-0.0019 0.9982 -1.0002 0.0298 0.0422 -0.0541
0.9964 2.0008 -1.0052 0.0860 0.1209 -0.0234
0.9984 1.0026 -0.0050 0.0562 0.0786 0.0307
-2.0036 1.9953 1.0033 -0.1127 0.0899 -0.0781
0.0002 0.0016 0.9988 -0.0239 0.0157 0.0399
0.0019 -0.9982 1.0002 -0.0298 -0.0422 0.0541
-0.0018 0.9997 -0.0014 0.0059 0.0579 -0.0142
-1.0023 0.9937 -1.9954 0.0033 0.0058 -0.1389
1.0033 -1.9997 -1.9985 0.0863 -0.1264 -0.0067

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12760
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.316
_diffrn_reflns_theta_min         2.538
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     90.00 117.00   0.25    5.00    --   30.00  54.00-180.00  108
  2  ω    -72.00  34.00   0.25    5.00    --   30.00  54.00 -60.00  424
  3  ω    -73.00  32.00   0.25    5.00    --   30.00  54.00  60.00  420
  4  ω    -66.00  33.00   0.25    5.00    --   30.00  54.00-180.00  396
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0502284000
_diffrn_orient_matrix_UB_12      0.0059559000
_diffrn_orient_matrix_UB_13      -0.0239030000
_diffrn_orient_matrix_UB_21      0.0206468000
_diffrn_orient_matrix_UB_22      0.0579604000
_diffrn_orient_matrix_UB_23      0.0156029000
_diffrn_orient_matrix_UB_31      0.0450269000
_diffrn_orient_matrix_UB_32      -0.0140361000
_diffrn_orient_matrix_UB_33      0.0399968000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6808
_reflns_number_total             8957
_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 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.925
_refine_diff_density_min         -1.871
_refine_diff_density_rms         0.265
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         8957
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0643
_refine_ls_restrained_S_all      1.022
_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)+(0.1012P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1581
_refine_ls_wR_factor_ref         0.1765
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C40(H40), C2(H2), C18(H18), C30(H30), C14(H14), C38(H38), C23(H23), C22(H22),
 C26(H26), C39(H39), C3(H3), C11(H11), C37(H37), C29(H29), C6(H6), C27(H27),
 C24(H24), C12(H12), C15(H15), C17(H17), C20(H20), C4(H4), C16(H16), C35(H35),
 C36(H36), C32(H32), C9(H9), C21(H21), C33(H33), C10(H10), C8(H8), C34(H34),
 C28(H28), C5(H5)
;
_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
As2 As 0.24237(5) 0.29131(5) 0.90362(4) 0.02131(15) Uani 1 1 d . . . . .
As1 As 0.71394(5) 0.72805(5) 0.58943(4) 0.02140(15) Uani 1 1 d . . . . .
Br1 Br 0.64977(5) 0.43739(5) 0.45859(4) 0.02619(15) Uani 1 1 d . . . . .
Br2 Br 0.60014(5) 0.38873(5) 1.08021(4) 0.02504(15) Uani 1 1 d . . . . .
Cu2 Cu 0.44859(7) 0.41569(6) 0.92726(5) 0.02402(17) Uani 1 1 d . . . . .
Cu1 Cu 0.59159(7) 0.54359(6) 0.58042(5) 0.02375(17) Uani 1 1 d . . . . .
N2 N 0.5568(4) 0.3991(4) 0.8336(3) 0.0237(10) Uani 1 1 d . . . . .
N1 N 0.6068(5) 0.4444(4) 0.6899(3) 0.0258(10) Uani 1 1 d . . . . .
C1 C 0.6532(5) 0.8033(5) 0.4773(4) 0.0215(11) Uani 1 1 d . . . . .
C40 C 0.5455(5) 0.4570(5) 0.7578(4) 0.0248(11) Uani 1 1 d . . . . .
H40 H 0.490457 0.511293 0.750547 0.030 Uiso 1 1 calc R U . . .
C13 C 0.9066(5) 0.7663(5) 0.6070(4) 0.0241(11) Uani 1 1 d . . . . .
C19 C 0.1382(5) 0.3225(4) 0.9873(4) 0.0209(10) Uani 1 1 d . . . . .
C25 C 0.2371(5) 0.1300(5) 0.9170(4) 0.0231(11) Uani 1 1 d . . . . .
C2 C 0.7028(6) 0.7864(5) 0.4014(4) 0.0266(12) Uani 1 1 d . . . . .
H2 H 0.767072 0.740488 0.406130 0.032 Uiso 1 1 calc R U . . .
C31 C 0.1183(5) 0.2923(5) 0.7816(4) 0.0240(11) Uani 1 1 d . . . . .
C18 C 0.9722(6) 0.8708(5) 0.5861(4) 0.0270(12) Uani 1 1 d . . . . .
H18 H 0.922287 0.924668 0.558745 0.032 Uiso 1 1 calc R U . . .
C7 C 0.6916(5) 0.8257(5) 0.6875(4) 0.0230(11) Uani 1 1 d . . . . .
C30 C 0.3483(6) 0.0886(5) 0.9114(4) 0.0258(12) Uani 1 1 d . . . . .
H30 H 0.425545 0.139629 0.905752 0.031 Uiso 1 1 calc R U . . .
C14 C 0.9813(6) 0.6878(5) 0.6444(4) 0.0260(12) Uani 1 1 d . . . . .
H14 H 0.937690 0.615805 0.657047 0.031 Uiso 1 1 calc R U . . .
C38 C 0.7006(6) 0.3042(5) 0.7775(4) 0.0292(13) Uani 1 1 d . . . . .
H38 H 0.755315 0.249697 0.784677 0.035 Uiso 1 1 calc R U . . .
C23 C 0.1338(6) 0.3541(5) 1.1456(4) 0.0309(13) Uani 1 1 d . . . . .
H23 H 0.175126 0.357591 1.210160 0.037 Uiso 1 1 calc R U . . .
C22 C 0.0050(6) 0.3750(5) 1.1147(4) 0.0289(12) Uani 1 1 d . . . . .
H22 H -0.040500 0.392522 1.158173 0.035 Uiso 1 1 calc R U . . .
C26 C 0.1241(5) 0.0542(5) 0.9266(4) 0.0260(12) Uani 1 1 d . . . . .
H26 H 0.048871 0.081827 0.932927 0.031 Uiso 1 1 calc R U . . .
C39 C 0.6349(6) 0.3236(5) 0.8442(4) 0.0296(13) Uani 1 1 d . . . . .
H39 H 0.646094 0.282166 0.898128 0.036 Uiso 1 1 calc R U . . .
C3 C 0.6594(6) 0.8357(5) 0.3197(4) 0.0309(13) Uani 1 1 d . . . . .
H3 H 0.695567 0.824760 0.269291 0.037 Uiso 1 1 calc R U . . .
C11 C 0.5595(6) 0.8481(5) 0.7938(4) 0.0276(12) Uani 1 1 d . . . . .
H11 H 0.481866 0.823959 0.814368 0.033 Uiso 1 1 calc R U . . .
C37 C 0.6830(6) 0.3672(5) 0.7012(4) 0.0280(12) Uani 1 1 d . . . . .
H37 H 0.726504 0.355452 0.654999 0.034 Uiso 1 1 calc R U . . .
C29 C 0.3480(6) -0.0263(5) 0.9138(4) 0.0305(13) Uani 1 1 d . . . . .
H29 H 0.424955 -0.053569 0.911002 0.037 Uiso 1 1 calc R U . . .
C6 C 0.5552(6) 0.8663(6) 0.4686(4) 0.0328(14) Uani 1 1 d . . . . .
H6 H 0.518676 0.876337 0.519015 0.039 Uiso 1 1 calc R U . . .
C27 C 0.1218(6) -0.0610(5) 0.9270(4) 0.0278(12) Uani 1 1 d . . . . .
H27 H 0.044165 -0.112010 0.931780 0.033 Uiso 1 1 calc R U . . .
C24 C 0.2013(6) 0.3284(5) 1.0831(4) 0.0274(12) Uani 1 1 d . . . . .
H24 H 0.288882 0.314951 1.104258 0.033 Uiso 1 1 calc R U . . .
C12 C 0.5791(6) 0.7906(5) 0.7190(4) 0.0270(12) Uani 1 1 d . . . . .
H12 H 0.514539 0.726209 0.688992 0.032 Uiso 1 1 calc R U . . .
C15 C 1.1197(6) 0.7134(6) 0.6637(4) 0.0314(13) Uani 1 1 d . . . . .
H15 H 1.169664 0.659152 0.689912 0.038 Uiso 1 1 calc R U . . .
C17 C 1.1093(6) 0.8957(5) 0.6054(4) 0.0310(13) Uani 1 1 d . . . . .
H17 H 1.153166 0.967033 0.591596 0.037 Uiso 1 1 calc R U . . .
C20 C 0.0112(5) 0.3432(5) 0.9571(4) 0.0243(11) Uani 1 1 d . . . . .
H20 H -0.031354 0.339198 0.892699 0.029 Uiso 1 1 calc R U . . .
C4 C 0.5638(6) 0.9010(6) 0.3104(4) 0.0324(13) Uani 1 1 d . . . . .
H4 H 0.535191 0.935638 0.254235 0.039 Uiso 1 1 calc R U . . .
C16 C 1.1840(6) 0.8169(6) 0.6449(4) 0.0337(14) Uani 1 1 d . . . . .
H16 H 1.278303 0.834653 0.658637 0.040 Uiso 1 1 calc R U . . .
C35 C -0.0592(6) 0.2037(5) 0.6493(4) 0.0311(13) Uani 1 1 d . . . . .
H35 H -0.125518 0.139802 0.620404 0.037 Uiso 1 1 calc R U . . .
C36 C 0.0220(6) 0.1973(5) 0.7372(4) 0.0286(12) Uani 1 1 d . . . . .
H36 H 0.012528 0.128859 0.767402 0.034 Uiso 1 1 calc R U . . .
C32 C 0.1328(6) 0.3892(5) 0.7344(4) 0.0302(13) Uani 1 1 d . . . . .
H32 H 0.199674 0.452958 0.762784 0.036 Uiso 1 1 calc R U . . .
C9 C 0.7666(6) 0.9782(5) 0.8055(4) 0.0263(12) Uani 1 1 d . . . . .
H9 H 0.829985 1.043921 0.834141 0.032 Uiso 1 1 calc R U . . .
C21 C -0.0550(6) 0.3702(5) 1.0219(4) 0.0288(12) Uani 1 1 d . . . . .
H21 H -0.141960 0.385209 1.001057 0.035 Uiso 1 1 calc R U . . .
C33 C 0.0514(6) 0.3956(5) 0.6457(4) 0.0297(13) Uani 1 1 d . . . . .
H33 H 0.062011 0.463669 0.614992 0.036 Uiso 1 1 calc R U . . .
C10 C 0.6554(6) 0.9417(5) 0.8382(4) 0.0264(12) Uani 1 1 d . . . . .
H10 H 0.644913 0.980475 0.890615 0.032 Uiso 1 1 calc R U . . .
C8 C 0.7857(6) 0.9198(5) 0.7318(4) 0.0295(13) Uani 1 1 d . . . . .
H8 H 0.863391 0.944070 0.711253 0.035 Uiso 1 1 calc R U . . .
C34 C -0.0446(6) 0.3026(6) 0.6026(4) 0.0318(13) Uani 1 1 d . . . . .
H34 H -0.099928 0.306031 0.542157 0.038 Uiso 1 1 calc R U . . .
C28 C 0.2329(6) -0.1017(5) 0.9204(4) 0.0310(13) Uani 1 1 d . . . . .
H28 H 0.230926 -0.180603 0.920331 0.037 Uiso 1 1 calc R U . . .
C5 C 0.5099(7) 0.9154(6) 0.3843(4) 0.0363(15) Uani 1 1 d . . . . .
H5 H 0.442482 0.958397 0.377980 0.044 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
As2 Cu2 2.3455(9) . ?
As2 C19 1.950(5) . ?
As2 C25 1.955(6) . ?
As2 C31 1.960(6) . ?
As1 Cu1 2.3371(9) . ?
As1 C1 1.944(5) . ?
As1 C13 1.957(6) . ?
As1 C7 1.961(5) . ?
Br1 Cu1 2.4866(9) . ?
Br1 Cu1 2.5372(9) 2_666 ?
Br2 Cu2 2.5037(9) . ?
Br2 Cu2 2.5150(9) 2_667 ?
Cu2 Cu2 2.8065(13) 2_667 ?
Cu2 N2 2.060(5) . ?
Cu1 Cu1 2.7231(13) 2_666 ?
Cu1 N1 2.037(5) . ?
N2 C40 1.334(7) . ?
N2 C39 1.333(8) . ?
N1 C40 1.363(7) . ?
N1 C37 1.334(8) . ?
C1 C2 1.399(8) . ?
C1 C6 1.387(8) . ?
C13 C18 1.402(8) . ?
C13 C14 1.386(8) . ?
C19 C24 1.412(8) . ?
C19 C20 1.382(8) . ?
C25 C30 1.391(8) . ?
C25 C26 1.404(8) . ?
C2 C3 1.378(8) . ?
C31 C36 1.407(8) . ?
C31 C32 1.381(9) . ?
C18 C17 1.381(8) . ?
C7 C12 1.391(8) . ?
C7 C8 1.389(8) . ?
C30 C29 1.390(9) . ?
C14 C15 1.395(8) . ?
C38 C39 1.400(8) . ?
C38 C37 1.375(9) . ?
C23 C22 1.400(9) . ?
C23 C24 1.383(8) . ?
C22 C21 1.366(9) . ?
C26 C27 1.388(9) . ?
C3 C4 1.385(9) . ?
C11 C12 1.391(8) . ?
C11 C10 1.394(8) . ?
C29 C28 1.404(9) . ?
C6 C5 1.413(9) . ?
C27 C28 1.390(9) . ?
C15 C16 1.375(9) . ?
C17 C16 1.399(9) . ?
C20 C21 1.405(8) . ?
C4 C5 1.395(9) . ?
C35 C36 1.388(8) . ?
C35 C34 1.397(9) . ?
C32 C33 1.398(8) . ?
C9 C10 1.391(8) . ?
C9 C8 1.382(8) . ?
C33 C34 1.385(9) . ?

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 As2 Cu2 114.45(16) . . ?
C19 As2 C25 101.0(2) . . ?
C19 As2 C31 102.3(2) . . ?
C25 As2 Cu2 119.28(16) . . ?
C25 As2 C31 102.4(2) . . ?
C31 As2 Cu2 115.05(17) . . ?
C1 As1 Cu1 111.34(16) . . ?
C1 As1 C13 100.7(2) . . ?
C1 As1 C7 103.6(2) . . ?
C13 As1 Cu1 124.04(18) . . ?
C13 As1 C7 101.7(2) . . ?
C7 As1 Cu1 113.02(17) . . ?
Cu1 Br1 Cu1 65.64(3) . 2_666 ?
Cu2 Br2 Cu2 68.00(3) . 2_667 ?
As2 Cu2 Br2 110.22(3) . . ?
As2 Cu2 Br2 106.03(3) . 2_667 ?
As2 Cu2 Cu2 123.77(4) . 2_667 ?
Br2 Cu2 Br2 112.00(3) . 2_667 ?
Br2 Cu2 Cu2 55.81(3) 2_667 2_667 ?
Br2 Cu2 Cu2 56.19(3) . 2_667 ?
N2 Cu2 As2 117.03(13) . . ?
N2 Cu2 Br2 107.60(14) . 2_667 ?
N2 Cu2 Br2 104.07(13) . . ?
N2 Cu2 Cu2 119.20(13) . 2_667 ?
As1 Cu1 Br1 105.94(3) . . ?
As1 Cu1 Br1 105.15(3) . 2_666 ?
As1 Cu1 Cu1 119.62(4) . 2_666 ?
Br1 Cu1 Br1 114.36(3) . 2_666 ?
Br1 Cu1 Cu1 56.29(3) 2_666 2_666 ?
Br1 Cu1 Cu1 58.08(3) . 2_666 ?
N1 Cu1 As1 123.39(14) . . ?
N1 Cu1 Br1 102.93(14) . 2_666 ?
N1 Cu1 Br1 105.51(14) . . ?
N1 Cu1 Cu1 116.91(14) . 2_666 ?
C40 N2 Cu2 122.0(4) . . ?
C39 N2 Cu2 120.3(4) . . ?
C39 N2 C40 117.5(5) . . ?
C40 N1 Cu1 121.9(4) . . ?
C37 N1 Cu1 121.5(4) . . ?
C37 N1 C40 116.5(5) . . ?
C2 C1 As1 118.9(4) . . ?
C6 C1 As1 121.5(4) . . ?
C6 C1 C2 119.4(5) . . ?
N2 C40 N1 125.0(6) . . ?
C18 C13 As1 122.7(4) . . ?
C14 C13 As1 118.4(4) . . ?
C14 C13 C18 118.9(5) . . ?
C24 C19 As2 116.6(4) . . ?
C20 C19 As2 123.4(4) . . ?
C20 C19 C24 120.0(5) . . ?
C30 C25 As2 117.9(4) . . ?
C30 C25 C26 119.1(5) . . ?
C26 C25 As2 122.9(4) . . ?
C3 C2 C1 120.6(6) . . ?
C36 C31 As2 123.5(4) . . ?
C32 C31 As2 117.9(4) . . ?
C32 C31 C36 118.5(5) . . ?
C17 C18 C13 120.1(6) . . ?
C12 C7 As1 116.4(4) . . ?
C8 C7 As1 124.1(4) . . ?
C8 C7 C12 119.2(5) . . ?
C29 C30 C25 120.9(5) . . ?
C13 C14 C15 120.7(6) . . ?
C37 C38 C39 117.4(6) . . ?
C24 C23 C22 120.7(6) . . ?
C21 C22 C23 120.0(5) . . ?
C27 C26 C25 120.3(5) . . ?
N2 C39 C38 121.3(6) . . ?
C2 C3 C4 120.8(6) . . ?
C12 C11 C10 119.1(5) . . ?
N1 C37 C38 122.3(6) . . ?
C30 C29 C28 119.5(6) . . ?
C1 C6 C5 119.6(6) . . ?
C26 C27 C28 120.1(5) . . ?
C23 C24 C19 119.1(6) . . ?
C7 C12 C11 121.1(5) . . ?
C16 C15 C14 120.3(6) . . ?
C18 C17 C16 120.6(6) . . ?
C19 C20 C21 119.9(5) . . ?
C3 C4 C5 119.3(6) . . ?
C15 C16 C17 119.4(6) . . ?
C36 C35 C34 120.9(6) . . ?
C35 C36 C31 120.0(6) . . ?
C31 C32 C33 121.5(6) . . ?
C8 C9 C10 120.6(5) . . ?
C22 C21 C20 120.4(6) . . ?
C34 C33 C32 119.9(6) . . ?
C9 C10 C11 119.7(5) . . ?
C9 C8 C7 120.2(5) . . ?
C33 C34 C35 119.1(5) . . ?
C27 C28 C29 120.0(6) . . ?
C4 C5 C6 120.2(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.232
_oxdiff_exptl_absorpt_empirical_full_min 0.452
####################################################################### 
# 
# 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_[Cu2Br2(AsPh3)2(pym)]n_298K
_database_code_depnum_ccdc_archive 'CCDC 2243442'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2023-05-31 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;
_audit_creation_date             2023-04-28
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H34 As2 Br2 Cu2 N2'
_chemical_formula_sum            'C40 H34 As2 Br2 Cu2 N2'
_chemical_formula_weight         979.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHAsCuBrN
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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   10.5878(8)
_cell_length_b                   12.3966(9)
_cell_length_c                   15.0747(11)
_cell_angle_alpha                92.553(6)
_cell_angle_beta                 103.998(6)
_cell_angle_gamma                102.104(6)
_cell_volume                     1867.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3370
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      28.1560
_cell_measurement_theta_min      2.7270
_shelx_estimated_absorpt_T_max   0.480
_shelx_estimated_absorpt_T_min   0.243
_exptl_absorpt_coefficient_mu    5.067
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             964
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 2 0.1115
-1 -1 1 0.0977
1 1 -1 0.1400
2 0 1 0.1039
-2 -1 0 0.1039
-2 0 -1 0.1011
-2 -16 6 0.0340
-9 -5 -10 0.0834
1 15 7 0.1488
1 -16 -5 0.0195
-7 16 7 0.1501
11 -12 -10 0.0134
15 -1 -4 0.0470
-4 15 -10 0.1566

_exptl_crystal_size_max          0.385
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.171
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9964 -1.0055 2.0008 0.0043 -0.0150 0.1350
-1.0019 -0.9964 0.9977 -0.0023 -0.1019 -0.0006
1.0019 0.9964 -0.9977 0.0023 0.1019 0.0006
1.9983 -0.0090 1.0031 0.0066 0.0869 0.1356
-2.0005 -0.9916 -0.0037 0.0077 -0.1396 -0.0880
-1.9983 0.0090 -1.0031 -0.0066 -0.0869 -0.1356
-1.7957 -16.2972 5.9637 0.4789 -0.8295 0.2873
-9.1040 -4.9083 -9.8128 0.3123 -0.5410 -0.7809
0.6449 15.1511 6.9954 -0.7965 0.5787 0.1750
0.8014 -16.4390 -4.5893 0.8090 -0.5878 -0.0000
-7.4361 15.7226 7.0493 -0.9549 0.2030 -0.2169
11.4847 -11.7064 -10.4896 0.9489 0.2017 0.2425
14.7788 -1.3907 -4.3108 0.4160 0.7206 0.5547
-3.6112 15.3535 -10.2366 -0.4156 0.5721 -0.7071

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0756
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16153
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.761
_diffrn_reflns_theta_min         2.751
_diffrn_ambient_temperature      298.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00 -45.92   0.16    9.00    --   30.00  54.00  60.00  163
  2  ω      7.00  33.88   0.16    9.00    --   30.00  54.00  60.00  168
  3  ω    -71.00  33.00   0.16    9.00    --   30.00  54.00 -60.00  650
  4  ω    -74.00 110.00   0.16    9.00    --   30.00  54.00-180.00 1150
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0165175000
_diffrn_orient_matrix_UB_12      -0.0409639000
_diffrn_orient_matrix_UB_13      -0.0266651000
_diffrn_orient_matrix_UB_21      0.0493450000
_diffrn_orient_matrix_UB_22      0.0413204000
_diffrn_orient_matrix_UB_23      -0.0113165000
_diffrn_orient_matrix_UB_31      0.0481579000
_diffrn_orient_matrix_UB_32      -0.0085947000
_diffrn_orient_matrix_UB_33      0.0391965000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6308
_reflns_number_total             12023
_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 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.724
_refine_diff_density_min         -1.235
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         12023
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.0581
_refine_ls_restrained_S_all      0.975
_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)+(0.0753P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.1694
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C40(H40), C18(H18), C8(H8), C14(H14), C30(H30), C37(H37), C26(H26), C39(H39),
 C22(H22), C38(H38), C27(H27), C9(H9), C6(H6), C34(H34), C20(H20), C17(H17),
 C4(H4), C28(H28), C2(H2), C35(H35), C21(H21), C32(H32), C24(H24), C36(H36),
 C29(H29), C5(H5), C16(H16), C15(H15), C12(H12), C33(H33), C23(H23), C10(H10),
 C3(H3), C11(H11)
;
_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
As2 As 0.75815(5) 0.70735(4) 0.09935(3) 0.04573(14) Uani 1 1 d . . . . .
As1 As 0.29004(5) 0.27129(4) 0.40873(3) 0.04491(14) Uani 1 1 d . . . . .
Br2 Br 0.40202(6) 0.60857(5) -0.07477(4) 0.05573(16) Uani 1 1 d . . . . .
Br1 Br 0.34733(5) 0.55736(5) 0.54182(4) 0.05767(16) Uani 1 1 d . . . . .
Cu2 Cu 0.55113(6) 0.58246(6) 0.07503(4) 0.05417(18) Uani 1 1 d . . . . .
Cu1 Cu 0.41050(7) 0.45438(5) 0.41944(4) 0.05262(18) Uani 1 1 d . . . . .
N2 N 0.4412(4) 0.5942(4) 0.1701(3) 0.0510(10) Uani 1 1 d . . . . .
N1 N 0.3935(4) 0.5491(4) 0.3112(3) 0.0502(10) Uani 1 1 d . . . . .
C13 C 0.0973(5) 0.2319(4) 0.3939(3) 0.0473(11) Uani 1 1 d . . . . .
C25 C 0.7642(5) 0.8651(4) 0.0879(3) 0.0493(12) Uani 1 1 d . . . . .
C19 C 0.8620(5) 0.6777(4) 0.0148(3) 0.0445(11) Uani 1 1 d . . . . .
C1 C 0.3110(5) 0.1740(4) 0.3104(3) 0.0446(11) Uani 1 1 d . . . . .
C40 C 0.4568(5) 0.5408(4) 0.2449(3) 0.0494(12) Uani 1 1 d . . . . .
H40 H 0.516002 0.494044 0.251983 0.059 Uiso 1 1 calc R U . . .
C18 C 0.0322(6) 0.1311(5) 0.4127(4) 0.0586(14) Uani 1 1 d . . . . .
H18 H 0.080978 0.080691 0.438167 0.070 Uiso 1 1 calc R U . . .
C7 C 0.3522(5) 0.1987(4) 0.5177(3) 0.0491(12) Uani 1 1 d . . . . .
C8 C 0.3046(6) 0.2132(5) 0.5937(4) 0.0607(14) Uani 1 1 d . . . . .
H8 H 0.240706 0.254914 0.591796 0.073 Uiso 1 1 calc R U . . .
C31 C 0.8816(5) 0.7080(4) 0.2196(3) 0.0477(12) Uani 1 1 d . . . . .
C14 C 0.0241(6) 0.3075(5) 0.3592(4) 0.0581(14) Uani 1 1 d . . . . .
H14 H 0.067749 0.376741 0.347894 0.070 Uiso 1 1 calc R U . . .
C30 C 0.8767(6) 0.9382(5) 0.0804(4) 0.0585(14) Uani 1 1 d . . . . .
H30 H 0.951542 0.912526 0.075761 0.070 Uiso 1 1 calc R U . . .
C37 C 0.3124(6) 0.6192(5) 0.3010(4) 0.0615(15) Uani 1 1 d . . . . .
H37 H 0.268462 0.628133 0.346293 0.074 Uiso 1 1 calc R U . . .
C26 C 0.6557(6) 0.9047(5) 0.0945(4) 0.0589(14) Uani 1 1 d . . . . .
H26 H 0.579287 0.855808 0.100364 0.071 Uiso 1 1 calc R U . . .
C39 C 0.3583(6) 0.6624(5) 0.1612(4) 0.0605(14) Uani 1 1 d . . . . .
H39 H 0.345353 0.700483 0.109194 0.073 Uiso 1 1 calc R U . . .
C22 C 0.9941(6) 0.6304(5) -0.1148(4) 0.0663(16) Uani 1 1 d . . . . .
H22 H 1.038592 0.615297 -0.158407 0.080 Uiso 1 1 calc R U . . .
C38 C 0.2911(6) 0.6787(6) 0.2261(4) 0.0673(16) Uani 1 1 d . . . . .
H38 H 0.234188 0.727291 0.219781 0.081 Uiso 1 1 calc R U . . .
C27 C 0.6573(7) 1.0168(5) 0.0925(5) 0.0745(18) Uani 1 1 d . . . . .
H27 H 0.581243 1.042022 0.094841 0.089 Uiso 1 1 calc R U . . .
C9 C 0.3512(7) 0.1662(6) 0.6724(4) 0.0724(18) Uani 1 1 d . . . . .
H9 H 0.317254 0.175564 0.722889 0.087 Uiso 1 1 calc R U . . .
C6 C 0.4179(6) 0.2121(5) 0.2738(4) 0.0630(15) Uani 1 1 d . . . . .
H6 H 0.478456 0.278243 0.299479 0.076 Uiso 1 1 calc R U . . .
C34 C 1.0420(6) 0.6988(6) 0.3920(4) 0.0705(17) Uani 1 1 d . . . . .
H34 H 1.096572 0.695667 0.449863 0.085 Uiso 1 1 calc R U . . .
C20 C 0.8033(6) 0.6746(5) -0.0788(4) 0.0644(15) Uani 1 1 d . . . . .
H20 H 0.718148 0.687822 -0.098592 0.077 Uiso 1 1 calc R U . . .
C17 C -0.1059(6) 0.1041(6) 0.3939(4) 0.0727(18) Uani 1 1 d . . . . .
H17 H -0.149728 0.035172 0.405722 0.087 Uiso 1 1 calc R U . . .
C4 C 0.3468(6) 0.0570(5) 0.1607(4) 0.0636(15) Uani 1 1 d . . . . .
H4 H 0.356908 0.018265 0.109570 0.076 Uiso 1 1 calc R U . . .
C28 C 0.7710(7) 1.0905(5) 0.0871(4) 0.0716(17) Uani 1 1 d . . . . .
H28 H 0.774188 1.166137 0.088598 0.086 Uiso 1 1 calc R U . . .
C2 C 0.2246(6) 0.0777(5) 0.2720(4) 0.0713(18) Uani 1 1 d . . . . .
H2 H 0.152048 0.050803 0.295734 0.086 Uiso 1 1 calc R U . . .
C35 C 1.0537(6) 0.7955(6) 0.3523(4) 0.0719(17) Uani 1 1 d . . . . .
H35 H 1.116788 0.858199 0.382929 0.086 Uiso 1 1 calc R U . . .
C21 C 0.8705(7) 0.6523(6) -0.1415(4) 0.0709(17) Uani 1 1 d . . . . .
H21 H 0.830987 0.652121 -0.203722 0.085 Uiso 1 1 calc R U . . .
C32 C 0.8687(6) 0.6117(5) 0.2615(4) 0.0658(16) Uani 1 1 d . . . . .
H32 H 0.804277 0.549273 0.231881 0.079 Uiso 1 1 calc R U . . .
C24 C 0.9863(6) 0.6552(6) 0.0412(4) 0.0729(18) Uani 1 1 d . . . . .
H24 H 1.027032 0.656305 0.103346 0.088 Uiso 1 1 calc R U . . .
C36 C 0.9724(6) 0.8008(5) 0.2668(4) 0.0649(15) Uani 1 1 d . . . . .
H36 H 0.979064 0.867817 0.240923 0.078 Uiso 1 1 calc R U . . .
C29 C 0.8792(7) 1.0509(5) 0.0795(4) 0.0688(16) Uani 1 1 d . . . . .
H29 H 0.955683 1.099837 0.073698 0.083 Uiso 1 1 calc R U . . .
C5 C 0.4363(7) 0.1534(5) 0.1997(5) 0.0744(18) Uani 1 1 d . . . . .
H5 H 0.509484 0.179484 0.176405 0.089 Uiso 1 1 calc R U . . .
C16 C -0.1786(6) 0.1791(6) 0.3578(4) 0.0753(19) Uani 1 1 d . . . . .
H16 H -0.271437 0.160687 0.344691 0.090 Uiso 1 1 calc R U . . .
C15 C -0.1136(7) 0.2809(6) 0.3412(4) 0.0746(18) Uani 1 1 d . . . . .
H15 H -0.162278 0.332198 0.317743 0.090 Uiso 1 1 calc R U . . .
C12 C 0.4519(7) 0.1427(6) 0.5231(4) 0.0767(19) Uani 1 1 d . . . . .
H12 H 0.487542 0.135292 0.473164 0.092 Uiso 1 1 calc R U . . .
C33 C 0.9507(7) 0.6065(6) 0.3472(4) 0.0746(18) Uani 1 1 d . . . . .
H33 H 0.943284 0.540159 0.374154 0.090 Uiso 1 1 calc R U . . .
C23 C 1.0518(7) 0.6308(6) -0.0237(5) 0.082(2) Uani 1 1 d . . . . .
H23 H 1.135615 0.614712 -0.004920 0.098 Uiso 1 1 calc R U . . .
C10 C 0.4459(8) 0.1064(6) 0.6775(5) 0.0785(19) Uani 1 1 d . . . . .
H10 H 0.473457 0.072435 0.730337 0.094 Uiso 1 1 calc R U . . .
C3 C 0.2427(6) 0.0181(6) 0.1974(4) 0.0754(19) Uani 1 1 d . . . . .
H3 H 0.183215 -0.048854 0.172502 0.091 Uiso 1 1 calc R U . . .
C11 C 0.5008(8) 0.0959(6) 0.6056(5) 0.090(2) Uani 1 1 d . . . . .
H11 H 0.569406 0.058681 0.610186 0.108 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
As2 Cu2 2.3396(8) . ?
As2 C25 1.959(5) . ?
As2 C19 1.943(5) . ?
As2 C31 1.960(5) . ?
As1 Cu1 2.3362(8) . ?
As1 C13 1.950(5) . ?
As1 C1 1.952(5) . ?
As1 C7 1.949(5) . ?
Br2 Cu2 2.5192(9) 2_665 ?
Br2 Cu2 2.5004(9) . ?
Br1 Cu1 2.4951(8) . ?
Br1 Cu1 2.5251(9) 2_666 ?
Cu2 Cu2 2.8185(13) 2_665 ?
Cu2 N2 2.071(4) . ?
Cu1 Cu1 2.7203(13) 2_666 ?
Cu1 N1 2.047(4) . ?
N2 C40 1.327(6) . ?
N2 C39 1.330(7) . ?
N1 C40 1.343(6) . ?
N1 C37 1.332(7) . ?
C13 C18 1.373(7) . ?
C13 C14 1.380(8) . ?
C25 C30 1.369(7) . ?
C25 C26 1.364(8) . ?
C19 C20 1.392(7) . ?
C19 C24 1.371(7) . ?
C1 C6 1.383(7) . ?
C1 C2 1.349(7) . ?
C18 C17 1.384(8) . ?
C7 C8 1.378(7) . ?
C7 C12 1.368(8) . ?
C8 C9 1.373(8) . ?
C31 C32 1.372(8) . ?
C31 C36 1.373(7) . ?
C14 C15 1.381(8) . ?
C30 C29 1.393(8) . ?
C37 C38 1.375(8) . ?
C26 C27 1.388(8) . ?
C39 C38 1.372(8) . ?
C22 C21 1.361(8) . ?
C22 C23 1.361(9) . ?
C27 C28 1.372(9) . ?
C9 C10 1.357(9) . ?
C6 C5 1.381(8) . ?
C34 C35 1.359(9) . ?
C34 C33 1.360(9) . ?
C20 C21 1.363(8) . ?
C17 C16 1.376(9) . ?
C4 C5 1.366(8) . ?
C4 C3 1.359(8) . ?
C28 C29 1.365(9) . ?
C2 C3 1.392(8) . ?
C35 C36 1.379(8) . ?
C32 C33 1.385(8) . ?
C24 C23 1.386(8) . ?
C16 C15 1.370(9) . ?
C12 C11 1.424(9) . ?
C10 C11 1.362(10) . ?

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
C25 As2 Cu2 119.42(16) . . ?
C25 As2 C31 103.2(2) . . ?
C19 As2 Cu2 114.12(14) . . ?
C19 As2 C25 100.6(2) . . ?
C19 As2 C31 102.6(2) . . ?
C31 As2 Cu2 114.63(15) . . ?
C13 As1 Cu1 122.82(16) . . ?
C13 As1 C1 102.0(2) . . ?
C1 As1 Cu1 114.20(15) . . ?
C7 As1 Cu1 111.97(15) . . ?
C7 As1 C13 100.9(2) . . ?
C7 As1 C1 102.4(2) . . ?
Cu2 Br2 Cu2 68.32(3) . 2_665 ?
Cu1 Br1 Cu1 65.62(3) . 2_666 ?
As2 Cu2 Br2 109.32(3) . . ?
As2 Cu2 Br2 106.32(3) . 2_665 ?
As2 Cu2 Cu2 123.00(4) . 2_665 ?
Br2 Cu2 Br2 111.68(3) . 2_665 ?
Br2 Cu2 Cu2 55.52(3) 2_665 2_665 ?
Br2 Cu2 Cu2 56.16(3) . 2_665 ?
N2 Cu2 As2 117.64(12) . . ?
N2 Cu2 Br2 104.75(12) . . ?
N2 Cu2 Br2 107.20(13) . 2_665 ?
N2 Cu2 Cu2 119.35(12) . 2_665 ?
As1 Cu1 Br1 104.87(3) . 2_666 ?
As1 Cu1 Br1 105.73(3) . . ?
As1 Cu1 Cu1 119.14(4) . 2_666 ?
Br1 Cu1 Br1 114.38(3) . 2_666 ?
Br1 Cu1 Cu1 56.66(3) 2_666 2_666 ?
Br1 Cu1 Cu1 57.72(3) . 2_666 ?
N1 Cu1 As1 123.10(12) . . ?
N1 Cu1 Br1 105.49(12) . . ?
N1 Cu1 Br1 103.72(12) . 2_666 ?
N1 Cu1 Cu1 117.72(13) . 2_666 ?
C40 N2 Cu2 122.0(4) . . ?
C40 N2 C39 117.3(4) . . ?
C39 N2 Cu2 120.6(4) . . ?
C40 N1 Cu1 122.7(4) . . ?
C37 N1 Cu1 120.8(3) . . ?
C37 N1 C40 116.4(5) . . ?
C18 C13 As1 122.7(4) . . ?
C18 C13 C14 119.3(5) . . ?
C14 C13 As1 118.0(4) . . ?
C30 C25 As2 122.4(4) . . ?
C26 C25 As2 118.7(4) . . ?
C26 C25 C30 118.8(5) . . ?
C20 C19 As2 117.5(4) . . ?
C24 C19 As2 124.2(4) . . ?
C24 C19 C20 118.2(5) . . ?
C6 C1 As1 116.4(4) . . ?
C2 C1 As1 125.0(4) . . ?
C2 C1 C6 118.4(5) . . ?
N2 C40 N1 124.8(5) . . ?
C13 C18 C17 120.2(6) . . ?
C8 C7 As1 119.4(4) . . ?
C12 C7 As1 120.9(4) . . ?
C12 C7 C8 119.3(5) . . ?
C9 C8 C7 120.2(6) . . ?
C32 C31 As2 117.5(4) . . ?
C32 C31 C36 118.5(5) . . ?
C36 C31 As2 123.9(4) . . ?
C13 C14 C15 120.4(6) . . ?
C25 C30 C29 120.2(6) . . ?
N1 C37 C38 122.7(5) . . ?
C25 C26 C27 121.2(5) . . ?
N2 C39 C38 122.4(5) . . ?
C23 C22 C21 119.3(6) . . ?
C39 C38 C37 116.4(5) . . ?
C28 C27 C26 120.0(6) . . ?
C10 C9 C8 121.1(6) . . ?
C5 C6 C1 121.1(6) . . ?
C35 C34 C33 120.2(6) . . ?
C21 C20 C19 120.2(6) . . ?
C16 C17 C18 120.2(6) . . ?
C3 C4 C5 119.4(5) . . ?
C29 C28 C27 118.9(6) . . ?
C1 C2 C3 120.8(5) . . ?
C34 C35 C36 120.2(6) . . ?
C22 C21 C20 121.4(6) . . ?
C31 C32 C33 120.8(6) . . ?
C19 C24 C23 120.7(6) . . ?
C31 C36 C35 120.5(6) . . ?
C28 C29 C30 120.9(6) . . ?
C4 C5 C6 119.8(6) . . ?
C15 C16 C17 119.7(6) . . ?
C16 C15 C14 120.1(6) . . ?
C7 C12 C11 119.8(6) . . ?
C34 C33 C32 119.7(6) . . ?
C22 C23 C24 120.2(6) . . ?
C9 C10 C11 120.2(6) . . ?
C4 C3 C2 120.5(6) . . ?
C10 C11 C12 119.2(6) . . ?

_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 1.749
_oxdiff_exptl_absorpt_empirical_full_min 0.601
####################################################################### 
# 
# 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_[Cu2I2(AsPh3)2(dimeprz)]n_298K_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2243441'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2023-02-19 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;
_audit_creation_date             2023-02-14
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H19 As Cu I N, C2 H3 N'
_chemical_formula_sum            'C23 H22 As Cu I N2'
_chemical_formula_weight         591.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHAsCuIN
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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.0551(4)
_cell_length_b                   19.0468(10)
_cell_length_c                   13.4017(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.430(5)
_cell_angle_gamma                90
_cell_volume                     2304.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2406
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      24.0040
_cell_measurement_theta_min      3.0280
_shelx_estimated_absorpt_T_max   0.643
_shelx_estimated_absorpt_T_min   0.373
_exptl_absorpt_coefficient_mu    3.723
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1156
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 21 10 0.0263
-8 -17 -8 0.1360
8 17 8 0.1020
-9 -10 -9 0.1391
-8 0 16 0.1011
8 0 -16 0.1248
7 -1 14 0.0880
0 15 -15 0.0867
3 -17 14 0.0618
0 -22 -11 0.0917
-3 -3 -18 0.0919
3 -26 0 0.0654
1 26 5 0.0293

_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.1947 21.0242 10.4161 -0.0000 -0.8682 -0.4961
-8.0030 -17.0911 -7.5234 -0.5630 0.7749 -0.2873
8.0030 17.0911 7.5234 0.5630 -0.7749 0.2873
-9.4223 -10.1999 -9.4167 -0.7764 0.5641 -0.2809
-7.9267 -0.2369 15.6718 0.2085 -0.1515 -0.9662
7.8956 0.2026 -15.7047 -0.2111 0.1534 0.9654
7.4859 -1.2607 14.3793 0.9775 -0.2078 -0.0370
0.0368 15.3337 -15.4748 -0.7548 -0.3361 0.5633
3.2764 -16.6620 13.5967 0.8667 0.3859 -0.3162
0.4390 -22.0981 -10.7080 -0.1993 0.9378 0.2841
-3.0290 -2.9527 -17.8283 -0.8413 0.3746 0.3896
3.3517 -25.9125 -0.2579 0.4047 0.9090 0.0995
0.9049 25.8468 4.7864 -0.0000 -1.0000 0.0000

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14340
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.771
_diffrn_reflns_theta_min         2.623
_diffrn_ambient_temperature      298.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     73.00  99.00   0.10    3.00    --   30.00  54.00  90.00  260
  2  ω    -74.00 109.00   0.10    3.00    --   30.00  54.00 150.00 1830
  3  ω    -12.00  27.00   0.10    3.00    --   30.00  54.00  90.00  390
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0526200000
_diffrn_orient_matrix_UB_12      -0.0092082000
_diffrn_orient_matrix_UB_13      0.0397767000
_diffrn_orient_matrix_UB_21      -0.0071982000
_diffrn_orient_matrix_UB_22      -0.0358733000
_diffrn_orient_matrix_UB_23      -0.0138469000
_diffrn_orient_matrix_UB_31      0.0578414000
_diffrn_orient_matrix_UB_32      0.0039635000
_diffrn_orient_matrix_UB_33      -0.0323387000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4426
_reflns_number_total             7672
_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 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.481
_refine_diff_density_min         -1.295
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         7672
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0551
_refine_ls_restrained_S_all      1.023
_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)+(0.0691P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1684
_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:
 C20(H20), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C18(H18), C14(H14),
 C15(H15), C16(H16), C17(H17), C8(H8), C12(H12), C11(H11), C10(H10), C9(H9)
2.b Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6), C18(C13,C14,C15,C16,C17), C8(C7,C12,C11,C10,C9)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_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
I1 I 0.48046(4) 0.61432(2) 0.49659(2) 0.04977(13) Uani 1 1 d . . . . .
As1 As 0.59434(5) 0.50606(3) 0.74652(4) 0.04184(14) Uani 1 1 d . . . . .
Cu1 Cu 0.64280(7) 0.50812(3) 0.57482(5) 0.04865(18) Uani 1 1 d . . . . .
N1 N 0.8570(4) 0.50576(19) 0.5322(3) 0.0422(9) Uani 1 1 d . . . . .
C19 C 0.9526(5) 0.5593(3) 0.5414(4) 0.0448(11) Uani 1 1 d . . . . .
C20 C 0.9062(5) 0.4475(3) 0.4913(4) 0.0466(11) Uani 1 1 d . . . . .
H20 H 0.842583 0.409236 0.484192 0.056 Uiso 1 1 calc R U . . .
C1 C 0.6814(4) 0.57700(15) 0.8390(2) 0.0451(11) Uani 1 1 d G . . . .
C2 C 0.6764(4) 0.64661(17) 0.8078(2) 0.0591(14) Uani 1 1 d G . . . .
H2 H 0.628745 0.658398 0.746118 0.071 Uiso 1 1 calc R U . . .
C3 C 0.7425(4) 0.69861(13) 0.8688(3) 0.0749(17) Uani 1 1 d G . . . .
H3 H 0.739119 0.745184 0.847930 0.090 Uiso 1 1 calc R U . . .
C4 C 0.8137(4) 0.68100(17) 0.9610(3) 0.0753(18) Uani 1 1 d G . . . .
H4 H 0.857905 0.715785 1.001840 0.090 Uiso 1 1 calc R U . . .
C5 C 0.8187(4) 0.6114(2) 0.9922(2) 0.0731(18) Uani 1 1 d G . . . .
H5 H 0.866318 0.599599 1.053940 0.088 Uiso 1 1 calc R U . . .
C6 C 0.7526(4) 0.55939(14) 0.9312(2) 0.0548(13) Uani 1 1 d G . . . .
H6 H 0.755945 0.512811 0.952129 0.066 Uiso 1 1 calc R U . . .
C18 C 0.7746(3) 0.38599(18) 0.7891(2) 0.0574(14) Uani 1 1 d G . . . .
H18 H 0.824857 0.403788 0.736633 0.069 Uiso 1 1 calc R U . . .
C13 C 0.6481(3) 0.41953(15) 0.8173(2) 0.0443(11) Uani 1 1 d G . . . .
C14 C 0.5730(3) 0.39294(18) 0.8957(3) 0.0587(14) Uani 1 1 d G . . . .
H14 H 0.488363 0.415379 0.914643 0.070 Uiso 1 1 calc R U . . .
C15 C 0.6245(4) 0.33280(18) 0.9458(2) 0.0665(15) Uani 1 1 d G . . . .
H15 H 0.574321 0.315000 0.998264 0.080 Uiso 1 1 calc R U . . .
C16 C 0.7511(4) 0.29925(15) 0.9175(3) 0.0717(17) Uani 1 1 d G . . . .
H16 H 0.785547 0.259014 0.951070 0.086 Uiso 1 1 calc R U . . .
C17 C 0.8261(3) 0.32585(18) 0.8392(3) 0.0660(15) Uani 1 1 d G . . . .
H17 H 0.910816 0.303407 0.820255 0.079 Uiso 1 1 calc R U . . .
C8 C 0.2891(3) 0.46532(18) 0.7219(3) 0.0589(14) Uani 1 1 d G . . . .
H8 H 0.325294 0.431911 0.679469 0.071 Uiso 1 1 calc R U . . .
C7 C 0.3852(2) 0.51320(18) 0.7709(3) 0.0452(11) Uani 1 1 d G . . . .
C12 C 0.3311(4) 0.56314(18) 0.8343(3) 0.0647(15) Uani 1 1 d G . . . .
H12 H 0.395399 0.595170 0.867074 0.078 Uiso 1 1 calc R U . . .
C11 C 0.1808(4) 0.5652(2) 0.8488(3) 0.0786(19) Uani 1 1 d G . . . .
H11 H 0.144537 0.598613 0.891199 0.094 Uiso 1 1 calc R U . . .
C10 C 0.0846(3) 0.5173(2) 0.7998(3) 0.0739(18) Uani 1 1 d G . . . .
H10 H -0.015948 0.518705 0.809459 0.089 Uiso 1 1 calc R U . . .
C9 C 0.1388(3) 0.4674(2) 0.7364(3) 0.0703(17) Uani 1 1 d G . . . .
H9 H 0.074427 0.435354 0.703594 0.084 Uiso 1 1 calc R U . . .
C21 C 0.9057(6) 0.6257(3) 0.5890(4) 0.0620(15) Uani 1 1 d . . . . .
H21A H 0.824697 0.646130 0.548585 0.093 Uiso 1 1 calc R U . . .
H21B H 0.987303 0.657982 0.594498 0.093 Uiso 1 1 calc R U . . .
H21C H 0.874980 0.615582 0.654413 0.093 Uiso 1 1 calc R U . . .
C22 C 0.3549(16) 0.2581(7) 0.7412(9) 0.231(9) Uani 1 1 d . . . . .
H22A H 0.392311 0.217188 0.709792 0.346 Uiso 1 1 calc R U . . .
H22B H 0.348184 0.248992 0.811203 0.346 Uiso 1 1 calc R U . . .
H22C H 0.420705 0.296886 0.733359 0.346 Uiso 1 1 calc R U . . .
N2 N 0.1063(11) 0.2913(6) 0.6555(8) 0.158(4) Uani 1 1 d . . . . .
C23 C 0.2174(15) 0.2741(6) 0.6976(9) 0.131(4) 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 2.6671(7) . ?
I1 Cu1 2.7267(7) 3_666 ?
As1 Cu1 2.3759(8) . ?
As1 C1 1.958(2) . ?
As1 C13 1.945(2) . ?
As1 C7 1.951(2) . ?
Cu1 N1 2.064(4) . ?
N1 C19 1.338(6) . ?
N1 C20 1.329(6) . ?
C19 C20 1.389(6) 3_766 ?
C19 C21 1.491(6) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C18 C13 1.3900 . ?
C18 C17 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C8 C7 1.3900 . ?
C8 C9 1.3900 . ?
C7 C12 1.3900 . ?
C12 C11 1.3900 . ?
C11 C10 1.3900 . ?
C10 C9 1.3900 . ?
C22 C23 1.369(16) . ?
N2 C23 1.161(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 71.79(2) . 3_666 ?
C1 As1 Cu1 120.43(10) . . ?
C13 As1 Cu1 115.38(10) . . ?
C13 As1 C1 101.68(14) . . ?
C13 As1 C7 100.77(14) . . ?
C7 As1 Cu1 114.53(10) . . ?
C7 As1 C1 101.22(14) . . ?
I1 Cu1 I1 108.21(2) . 3_666 ?
As1 Cu1 I1 104.82(3) . . ?
As1 Cu1 I1 102.98(3) . 3_666 ?
N1 Cu1 I1 104.61(11) . 3_666 ?
N1 Cu1 I1 114.14(11) . . ?
N1 Cu1 As1 121.01(12) . . ?
C19 N1 Cu1 125.0(3) . . ?
C20 N1 Cu1 119.0(3) . . ?
C20 N1 C19 116.0(4) . . ?
N1 C19 C20 120.3(4) . 3_766 ?
N1 C19 C21 118.8(4) . . ?
C20 C19 C21 120.9(4) 3_766 . ?
N1 C20 C19 123.7(4) . 3_766 ?
C2 C1 As1 117.74(18) . . ?
C2 C1 C6 120.0 . . ?
C6 C1 As1 122.19(18) . . ?
C1 C2 C3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C3 C4 C5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C5 C6 C1 120.0 . . ?
C13 C18 C17 120.0 . . ?
C18 C13 As1 115.91(18) . . ?
C14 C13 As1 124.00(18) . . ?
C14 C13 C18 120.0 . . ?
C13 C14 C15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C17 C16 C15 120.0 . . ?
C16 C17 C18 120.0 . . ?
C7 C8 C9 120.0 . . ?
C8 C7 As1 117.12(18) . . ?
C8 C7 C12 120.0 . . ?
C12 C7 As1 122.87(18) . . ?
C7 C12 C11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C10 C9 C8 120.0 . . ?
N2 C23 C22 174.5(16) . . ?

_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 1.530
_oxdiff_exptl_absorpt_empirical_full_min 0.689
####################################################################### 
# 
# 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_[Cu2I2(AsPh3)2(pym)]n_298K
_database_code_depnum_ccdc_archive 'CCDC 2243444'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2023-07-06 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_Cu2I2AsPh32pymn_298K 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
         Calculated sin(theta_max)/wavelength = 0.5508
RESPONSE: Diffraction data were collected on this sample at an
exposure time of 13 seconds and a scan width of 0.12.
Although we had tried many times, no spots were found
in the high angle region of the frame, so the structure
was analyzed with the diffraction limit of theta(max)= 23.046.
;
_vrf_PLAT342_Cu2I2AsPh32pymn_298K 
;
PROBLEM: Low Bond Precision on C-C Bonds ...............        0.03211 Ang. 
RESPONSE: This Alert B is also likely related to the weak diffraction
of the crystal.
;
_vrf_PLAT026_Cu2I2AsPh32pymn_298K 
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        43% Check 
RESPONSE: Only needle-like small crystals were obtained and diffraction
of the crystals was weak. It was difficult to grow single crystals with
high quality and sufficient size, though we had tried many times.
;
# end Validation Reply Form

_audit_creation_date             2023-06-20
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H34 As2 Cu2 I2 N2'
_chemical_formula_sum            'C40 H34 As2 Cu2 I2 N2'
_chemical_formula_weight         1073.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHAsCuIN
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'
As As 0.0499 2.0058 '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                   10.6943(15)
_cell_length_b                   12.4420(16)
_cell_length_c                   15.200(2)
_cell_angle_alpha                92.592(11)
_cell_angle_beta                 104.505(13)
_cell_angle_gamma                102.386(11)
_cell_volume                     1901.9(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1008
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      19.2960
_cell_measurement_theta_min      2.8770
_shelx_estimated_absorpt_T_max   0.841
_shelx_estimated_absorpt_T_min   0.637
_exptl_absorpt_coefficient_mu    4.499
_exptl_absorpt_correction_T_max  0.487
_exptl_absorpt_correction_T_min  0.264
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.91a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1036
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 4 -13 0.0351
13 -8 -11 0.0254
-9 8 18 0.0466
12 -13 -1 0.0248
1 12 -17 0.0263
3 -17 8 0.0130
5 14 4 0.0351
-9 -12 3 0.0326
-15 6 3 0.0248
-1 17 -4 0.0230
11 6 3 0.0263

_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.041
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-9.4646 3.6708 -12.7796 0.0000 0.9285 0.3714
13.4824 -8.0844 -11.4806 -0.0000 -0.6402 0.7682
-8.7873 7.7957 17.7663 -0.0852 0.1914 -0.9778
12.0914 -13.0780 -0.7646 0.3739 -0.8397 0.3939
0.6301 11.6365 -16.6596 -0.7519 0.4341 0.4961
3.1552 -16.5004 7.8673 0.8660 -0.5000 -0.0000
4.5466 13.9603 3.9884 -0.8830 -0.2869 -0.3714
-8.7321 -11.6866 2.8437 0.9135 0.4067 -0.0000
-14.8429 6.2411 3.0146 0.0961 0.9141 -0.3939
-1.3223 17.2501 -4.3634 -0.9415 0.3059 -0.1414
11.2078 6.4615 2.9704 -0.6640 -0.7374 -0.1240

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1194
_diffrn_reflns_av_unetI/netI     0.2350
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8621
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        23.046
_diffrn_reflns_theta_max         23.046
_diffrn_reflns_theta_min         2.503
_diffrn_ambient_temperature      298.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00 -43.96   0.12   13.00    --   30.00  54.00-180.00  242
  2  ω     11.00  36.08   0.12   13.00    --   30.00  54.00-180.00  209
  3  ω    -73.00 111.08   0.12   13.00    --   30.00  54.00 -60.00 1534
  4  ω    -71.00  34.00   0.12   13.00    --   30.00  54.00  60.00  875
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0286974000
_diffrn_orient_matrix_UB_12      -0.0554304000
_diffrn_orient_matrix_UB_13      0.0053316000
_diffrn_orient_matrix_UB_21      -0.0634946000
_diffrn_orient_matrix_UB_22      0.0068840000
_diffrn_orient_matrix_UB_23      -0.0236514000
_diffrn_orient_matrix_UB_31      0.0104412000
_diffrn_orient_matrix_UB_32      -0.0180136000
_diffrn_orient_matrix_UB_33      -0.0419683000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2286
_reflns_number_total             5288
_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 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5288
_refine_ls_number_restraints     252
_refine_ls_R_factor_all          0.1906
_refine_ls_R_factor_gt           0.0701
_refine_ls_restrained_S_all      0.930
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0217P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1810
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 C20, C19, C24, C23, C22, C21
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C26, C25, C30, C29, C28, C27
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C33, C32, C31, C36, C35, C34
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C13, C14, C15, C16, C17, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1, C2, C3, C4, C5, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, C7, C8, C9, C10, C11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C39, N2, C40, N1, C37, C38
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C39(H39), C2(H2), C30(H30), C18(H18), C40(H40), C38(H38), C36(H36), C14(H14),
 C3(H3), C24(H24), C15(H15), C10(H10), C8(H8), C23(H23), C32(H32), C29(H29),
 C28(H28), C12(H12), C20(H20), C33(H33), C27(H27), C17(H17), C34(H34), C6(H6),
 C37(H37), C26(H26), C21(H21), C4(H4), C22(H22), C11(H11), C9(H9), C16(H16),
 C35(H35), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I2 I 0.39562(15) 0.61668(12) -0.08132(9) 0.0525(5) Uani 1 1 d . . . . .
I1 I 0.33285(15) 0.55426(12) 0.54436(9) 0.0569(5) Uani 1 1 d . . . . .
As2 As 0.7555(2) 0.70941(17) 0.10352(14) 0.0455(6) Uani 1 1 d . . . . .
As1 As 0.2910(2) 0.27010(17) 0.40443(14) 0.0476(6) Uani 1 1 d . . . . .
Cu2 Cu 0.5489(3) 0.5819(2) 0.07629(17) 0.0534(8) Uani 1 1 d . . . . .
Cu1 Cu 0.4131(3) 0.4544(2) 0.41812(17) 0.0530(8) Uani 1 1 d . . . . .
N2 N 0.4380(15) 0.5940(14) 0.1680(10) 0.046(4) Uani 1 1 d . . . . .
N1 N 0.3900(17) 0.5475(15) 0.3088(10) 0.053(5) Uani 1 1 d . . . . .
C1 C 0.349(2) 0.1990(14) 0.5175(12) 0.040(5) Uani 1 1 d . . . . .
C19 C 0.860(2) 0.6783(15) 0.0215(13) 0.043(5) Uani 1 1 d . . . . .
C39 C 0.359(2) 0.6623(18) 0.1583(14) 0.057(6) Uani 1 1 d . . . . .
H39 H 0.346763 0.700441 0.106758 0.069 Uiso 1 1 calc R U . . .
C13 C 0.099(2) 0.2348(17) 0.3868(13) 0.047(5) Uani 1 1 d . . . . .
C2 C 0.304(2) 0.2126(16) 0.5898(12) 0.053(6) Uani 1 1 d . . . . .
H2 H 0.240622 0.254410 0.586458 0.064 Uiso 1 1 calc R U . . .
C30 C 0.654(2) 0.9074(17) 0.0978(12) 0.050(5) Uani 1 1 d . . . . .
H30 H 0.578846 0.858716 0.105525 0.060 Uiso 1 1 calc R U . . .
C18 C 0.034(2) 0.1339(18) 0.4065(15) 0.066(6) Uani 1 1 d . . . . .
H18 H 0.082006 0.083848 0.432356 0.079 Uiso 1 1 calc R U . . .
C25 C 0.765(2) 0.8651(16) 0.0918(13) 0.050(5) Uani 1 1 d . . . . .
C40 C 0.453(2) 0.5396(18) 0.2446(13) 0.057(6) Uani 1 1 d . . . . .
H40 H 0.512402 0.493559 0.252529 0.069 Uiso 1 1 calc R U . . .
C38 C 0.293(2) 0.6784(19) 0.2257(13) 0.059(6) Uani 1 1 d . . . . .
H38 H 0.238245 0.728329 0.220023 0.071 Uiso 1 1 calc R U . . .
C36 C 0.881(2) 0.6180(19) 0.2642(14) 0.060(6) Uani 1 1 d . . . . .
H36 H 0.820636 0.552926 0.235527 0.072 Uiso 1 1 calc R U . . .
C14 C 0.029(2) 0.3050(18) 0.3532(13) 0.056(5) Uani 1 1 d . . . . .
H14 H 0.075244 0.373377 0.342753 0.067 Uiso 1 1 calc R U . . .
C3 C 0.346(2) 0.1677(18) 0.6692(13) 0.058(6) Uani 1 1 d . . . . .
H3 H 0.309599 0.175733 0.717865 0.070 Uiso 1 1 calc R U . . .
C7 C 0.307(2) 0.1690(17) 0.3068(14) 0.054(5) Uani 1 1 d . . . . .
C24 C 0.798(2) 0.6777(19) -0.0731(13) 0.072(7) Uani 1 1 d . . . . .
H24 H 0.714605 0.692577 -0.092433 0.087 Uiso 1 1 calc R U . . .
C31 C 0.881(2) 0.7118(18) 0.2217(12) 0.049(5) Uani 1 1 d . . . . .
C15 C -0.106(2) 0.287(2) 0.3322(14) 0.065(6) Uani 1 1 d . . . . .
H15 H -0.151196 0.337974 0.304960 0.078 Uiso 1 1 calc R U . . .
C10 C 0.337(2) 0.0444(17) 0.1623(14) 0.061(6) Uani 1 1 d . . . . .
H10 H 0.343526 0.004205 0.111239 0.073 Uiso 1 1 calc R U . . .
C8 C 0.217(2) 0.0711(19) 0.2717(16) 0.078(8) Uani 1 1 d . . . . .
H8 H 0.145630 0.045685 0.295725 0.093 Uiso 1 1 calc R U . . .
C23 C 0.867(2) 0.654(2) -0.1365(14) 0.075(7) Uani 1 1 d . . . . .
H23 H 0.827389 0.652459 -0.198705 0.090 Uiso 1 1 calc R U . . .
C32 C 0.967(2) 0.8127(18) 0.2695(13) 0.060(6) Uani 1 1 d . . . . .
H32 H 0.968176 0.880097 0.245319 0.072 Uiso 1 1 calc R U . . .
C29 C 0.651(3) 1.0196(18) 0.0926(17) 0.082(8) Uani 1 1 d . . . . .
H29 H 0.576496 1.045604 0.093825 0.098 Uiso 1 1 calc R U . . .
C28 C 0.767(2) 1.0885(19) 0.0857(15) 0.072(7) Uani 1 1 d . . . . .
H28 H 0.770142 1.163653 0.084204 0.086 Uiso 1 1 calc R U . . .
C12 C 0.417(2) 0.2054(18) 0.2744(15) 0.072(8) Uani 1 1 d . . . . .
H12 H 0.479755 0.270494 0.299826 0.087 Uiso 1 1 calc R U . . .
C20 C 0.976(3) 0.655(2) 0.0462(16) 0.086(9) Uani 1 1 d . . . . .
H20 H 1.015284 0.653859 0.107964 0.104 Uiso 1 1 calc R U . . .
C33 C 1.054(2) 0.804(2) 0.3572(14) 0.074(7) Uani 1 1 d . . . . .
H33 H 1.114258 0.867649 0.389183 0.089 Uiso 1 1 calc R U . . .
C27 C 0.881(3) 1.0518(19) 0.0807(16) 0.080(7) Uani 1 1 d . . . . .
H27 H 0.957360 1.101131 0.076085 0.096 Uiso 1 1 calc R U . . .
C17 C -0.104(2) 0.1072(19) 0.3875(15) 0.072(7) Uani 1 1 d . . . . .
H17 H -0.149943 0.038118 0.396815 0.086 Uiso 1 1 calc R U . . .
C34 C 1.050(2) 0.7083(19) 0.3944(15) 0.065(7) Uani 1 1 d . . . . .
H34 H 1.104599 0.706019 0.452126 0.078 Uiso 1 1 calc R U . . .
C6 C 0.447(2) 0.142(2) 0.5204(16) 0.076(7) Uani 1 1 d . . . . .
H6 H 0.480699 0.133267 0.470423 0.091 Uiso 1 1 calc R U . . .
C37 C 0.310(2) 0.620(2) 0.2980(15) 0.070(7) Uani 1 1 d . . . . .
H37 H 0.265470 0.628902 0.342210 0.084 Uiso 1 1 calc R U . . .
C26 C 0.876(2) 0.9354(18) 0.0828(15) 0.063(6) Uani 1 1 d . . . . .
H26 H 0.948397 0.908253 0.078050 0.075 Uiso 1 1 calc R U . . .
C21 C 1.044(3) 0.632(2) -0.0183(15) 0.084(8) Uani 1 1 d . . . . .
H21 H 1.126726 0.614958 0.001339 0.100 Uiso 1 1 calc R U . . .
C4 C 0.443(3) 0.1108(19) 0.6752(16) 0.078(7) Uani 1 1 d . . . . .
H4 H 0.474779 0.081797 0.729565 0.094 Uiso 1 1 calc R U . . .
C22 C 0.990(2) 0.634(2) -0.1080(16) 0.079(7) Uani 1 1 d . . . . .
H22 H 1.036522 0.622096 -0.150291 0.095 Uiso 1 1 calc R U . . .
C11 C 0.429(3) 0.1384(17) 0.2008(15) 0.081(8) Uani 1 1 d . . . . .
H11 H 0.502916 0.159473 0.178052 0.097 Uiso 1 1 calc R U . . .
C9 C 0.236(3) 0.011(2) 0.1991(18) 0.101(10) Uani 1 1 d . . . . .
H9 H 0.175964 -0.056264 0.175171 0.121 Uiso 1 1 calc R U . . .
C16 C -0.172(2) 0.188(2) 0.3537(16) 0.080(7) Uani 1 1 d . . . . .
H16 H -0.263618 0.174712 0.345720 0.096 Uiso 1 1 calc R U . . .
C35 C 0.966(2) 0.615(2) 0.3474(15) 0.079(8) Uani 1 1 d . . . . .
H35 H 0.966113 0.548044 0.371851 0.094 Uiso 1 1 calc R U . . .
C5 C 0.495(3) 0.095(2) 0.6050(17) 0.098(9) Uani 1 1 d . . . . .
H5 H 0.560900 0.055782 0.610468 0.117 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
I2 Cu2 2.654(3) . ?
I2 Cu2 2.662(3) 2_665 ?
I1 Cu1 2.651(3) . ?
I1 Cu1 2.660(3) 2_666 ?
As2 Cu2 2.356(3) . ?
As2 C19 1.947(19) . ?
As2 C25 1.94(2) . ?
As2 C31 1.948(19) . ?
As1 Cu1 2.355(3) . ?
As1 C1 1.990(19) . ?
As1 C13 1.95(2) . ?
As1 C7 1.96(2) . ?
Cu2 Cu2 2.840(5) 2_665 ?
Cu2 N2 2.064(16) . ?
Cu1 Cu1 2.731(5) 2_666 ?
Cu1 N1 2.063(16) . ?
N2 C39 1.31(2) . ?
N2 C40 1.37(2) . ?
N1 C40 1.33(2) . ?
N1 C37 1.36(3) . ?
C1 C2 1.32(2) . ?
C1 C6 1.39(3) . ?
C19 C24 1.42(3) . ?
C19 C20 1.30(3) . ?
C39 C38 1.42(3) . ?
C13 C18 1.38(3) . ?
C13 C14 1.31(3) . ?
C2 C3 1.37(3) . ?
C30 C25 1.42(3) . ?
C30 C29 1.41(3) . ?
C18 C17 1.39(3) . ?
C25 C26 1.36(2) . ?
C38 C37 1.34(3) . ?
C36 C31 1.36(3) . ?
C36 C35 1.37(3) . ?
C14 C15 1.37(3) . ?
C3 C4 1.37(3) . ?
C7 C8 1.37(3) . ?
C7 C12 1.39(3) . ?
C24 C23 1.40(3) . ?
C31 C32 1.43(3) . ?
C15 C16 1.37(3) . ?
C10 C11 1.36(3) . ?
C10 C9 1.33(3) . ?
C8 C9 1.39(3) . ?
C23 C22 1.36(3) . ?
C32 C33 1.44(3) . ?
C29 C28 1.38(3) . ?
C28 C27 1.41(3) . ?
C12 C11 1.41(3) . ?
C20 C21 1.41(3) . ?
C33 C34 1.34(3) . ?
C27 C26 1.44(3) . ?
C17 C16 1.41(3) . ?
C34 C35 1.35(3) . ?
C6 C5 1.45(3) . ?
C21 C22 1.35(3) . ?
C4 C5 1.34(3) . ?

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
Cu2 I2 Cu2 64.59(10) . 2_665 ?
Cu1 I1 Cu1 61.90(10) . 2_666 ?
C19 As2 Cu2 113.3(5) . . ?
C19 As2 C31 100.7(8) . . ?
C25 As2 Cu2 120.7(7) . . ?
C25 As2 C19 100.5(9) . . ?
C25 As2 C31 102.7(9) . . ?
C31 As2 Cu2 116.1(7) . . ?
C1 As1 Cu1 111.1(5) . . ?
C13 As1 Cu1 121.3(6) . . ?
C13 As1 C1 100.6(9) . . ?
C13 As1 C7 100.9(9) . . ?
C7 As1 Cu1 116.5(7) . . ?
C7 As1 C1 104.0(8) . . ?
I2 Cu2 I2 115.41(10) . 2_665 ?
I2 Cu2 Cu2 57.58(10) 2_665 2_665 ?
I2 Cu2 Cu2 57.83(9) . 2_665 ?
As2 Cu2 I2 105.45(12) . 2_665 ?
As2 Cu2 I2 107.82(11) . . ?
As2 Cu2 Cu2 122.39(15) . 2_665 ?
N2 Cu2 I2 107.5(5) . 2_665 ?
N2 Cu2 I2 103.9(5) . . ?
N2 Cu2 As2 117.2(4) . . ?
N2 Cu2 Cu2 120.4(4) . 2_665 ?
I1 Cu1 I1 118.10(10) . 2_666 ?
I1 Cu1 Cu1 59.20(9) . 2_666 ?
I1 Cu1 Cu1 58.90(10) 2_666 2_666 ?
As1 Cu1 I1 103.03(11) . . ?
As1 Cu1 I1 106.01(12) . 2_666 ?
As1 Cu1 Cu1 119.17(16) . 2_666 ?
N1 Cu1 I1 103.7(5) . 2_666 ?
N1 Cu1 I1 106.0(5) . . ?
N1 Cu1 As1 121.0(4) . . ?
N1 Cu1 Cu1 119.8(5) . 2_666 ?
C39 N2 Cu2 120.3(15) . . ?
C39 N2 C40 117.9(19) . . ?
C40 N2 Cu2 121.5(14) . . ?
C40 N1 Cu1 121.4(16) . . ?
C40 N1 C37 116(2) . . ?
C37 N1 Cu1 122.3(15) . . ?
C2 C1 As1 122.1(17) . . ?
C2 C1 C6 121(2) . . ?
C6 C1 As1 116.9(16) . . ?
C24 C19 As2 115.1(17) . . ?
C20 C19 As2 125.6(17) . . ?
C20 C19 C24 119(2) . . ?
N2 C39 C38 120(2) . . ?
C18 C13 As1 121.0(18) . . ?
C14 C13 As1 120.5(18) . . ?
C14 C13 C18 118(2) . . ?
C1 C2 C3 123(2) . . ?
C29 C30 C25 123(2) . . ?
C13 C18 C17 120(2) . . ?
C30 C25 As2 118.5(16) . . ?
C26 C25 As2 122.1(18) . . ?
C26 C25 C30 119(2) . . ?
N1 C40 N2 125(2) . . ?
C37 C38 C39 118(2) . . ?
C31 C36 C35 123(2) . . ?
C13 C14 C15 126(2) . . ?
C2 C3 C4 118(2) . . ?
C8 C7 As1 124.1(18) . . ?
C8 C7 C12 122(2) . . ?
C12 C7 As1 114.3(16) . . ?
C23 C24 C19 118(2) . . ?
C36 C31 As2 120.4(16) . . ?
C36 C31 C32 117.9(18) . . ?
C32 C31 As2 121.4(16) . . ?
C14 C15 C16 116(2) . . ?
C9 C10 C11 119(2) . . ?
C7 C8 C9 118(2) . . ?
C22 C23 C24 121(2) . . ?
C31 C32 C33 116(2) . . ?
C28 C29 C30 116(3) . . ?
C29 C28 C27 124(2) . . ?
C7 C12 C11 117(2) . . ?
C19 C20 C21 122(2) . . ?
C34 C33 C32 122(2) . . ?
C28 C27 C26 118(2) . . ?
C18 C17 C16 118(2) . . ?
C33 C34 C35 119(2) . . ?
C1 C6 C5 117(2) . . ?
C38 C37 N1 122(2) . . ?
C25 C26 C27 120(2) . . ?
C22 C21 C20 120(3) . . ?
C5 C4 C3 122(3) . . ?
C21 C22 C23 120(2) . . ?
C10 C11 C12 122(2) . . ?
C10 C9 C8 123(2) . . ?
C15 C16 C17 121(2) . . ?
C34 C35 C36 121(2) . . ?
C4 C5 C6 119(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.838
_oxdiff_exptl_absorpt_empirical_full_min 0.477
####################################################################### 
# 
# 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_[Cu2Br2(AsPh3)2(dimeprz)]n_298K
_database_code_depnum_ccdc_archive 'CCDC 2243438'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2023-02-19 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;
_audit_creation_date             2021-08-14
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H19 As Br Cu N'
_chemical_formula_sum            'C21 H19 As Br Cu N'
_chemical_formula_weight         503.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHAsCuBrN
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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   8.3969(4)
_cell_length_b                   9.2516(5)
_cell_length_c                   14.5900(6)
_cell_angle_alpha                79.061(4)
_cell_angle_beta                 75.393(4)
_cell_angle_gamma                63.563(5)
_cell_volume                     978.16(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2254
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      27.3670
_cell_measurement_theta_min      3.3630
_shelx_estimated_absorpt_T_max   0.493
_shelx_estimated_absorpt_T_min   0.275
_exptl_absorpt_coefficient_mu    4.840
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             498
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 2 0.1192
0 -1 -2 0.0984
0 0 1 0.0958
0 0 -1 0.0723
-2 1 0 0.1843
2 -1 1 0.1309
-2 -1 0 0.1833
2 1 1 0.1467
-1 -1 1 0.1597
1 2 0 0.1579
-1 -2 0 0.1349
0 -2 1 0.1169
-11 -5 -14 0.1681

_exptl_crystal_size_max          0.355
_exptl_crystal_size_mid          0.311
_exptl_crystal_size_min          0.168
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0000 1.0000 2.0000 -0.0031 0.0719 0.1041
0.0000 -1.0000 -2.0000 0.0031 -0.0719 -0.1041
-0.0000 -0.0000 1.0000 0.0060 -0.0063 0.0497
0.0000 0.0000 -1.0000 -0.0060 0.0063 -0.0497
-2.0000 1.0000 0.0000 -0.1901 0.1314 0.0689
2.0000 -1.0000 1.0000 0.1961 -0.1377 -0.0192
-2.0000 -1.0000 0.0000 -0.1599 -0.0376 0.0595
2.0000 1.0000 1.0000 0.1659 0.0313 -0.0098
-1.0000 -1.0000 1.0000 -0.0664 -0.0673 0.0771
1.0000 2.0000 0.0000 0.0573 0.1455 -0.0227
-1.0000 -2.0000 -0.0000 -0.0573 -0.1455 0.0227
0.0000 -2.0000 1.0000 0.0362 -0.1753 0.0403
-10.5106 -5.0904 -13.7169 -0.9247 -0.0972 -0.3680

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.869
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8340
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.869
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.678
_diffrn_reflns_theta_min         2.748
_diffrn_ambient_temperature      298.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00 110.00   0.50    3.00    --   30.00  54.00 -90.00  366
  2  ω     -7.00  18.00   0.50    3.00    --   30.00  54.00-180.00   50
  3  ω     91.00 117.00   0.50    3.00    --   30.00  54.00-180.00   52
  4  ω    -70.00  32.00   0.50    3.00    --   30.00  54.00  30.00  204
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0874860000
_diffrn_orient_matrix_UB_12      -0.0151015000
_diffrn_orient_matrix_UB_13      0.0059818000
_diffrn_orient_matrix_UB_21      -0.0234650000
_diffrn_orient_matrix_UB_22      0.0844986000
_diffrn_orient_matrix_UB_23      -0.0062920000
_diffrn_orient_matrix_UB_31      -0.0321121000
_diffrn_orient_matrix_UB_32      0.0047130000
_diffrn_orient_matrix_UB_33      0.0496888000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4306
_reflns_number_total             6233
_reflns_odcompleteness_completeness 99.95
_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 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.0051(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         6233
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.009
_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)+(0.0164P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0725
_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:
 C20(H20), C8(H8), C14(H14), C2(H2), C18(H18), C6(H6), C17(H17), C16(H16),
 C4(H4), C5(H5), C3(H3), C15(H15), C12(H12), C9(H9), C10(H10), C11(H11)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.51269(4) 0.33596(3) 0.72717(2) 0.02977(9) Uani 1 1 d . . . . .
Br1 Br 0.23873(4) 0.61571(4) 0.52995(2) 0.03922(9) Uani 1 1 d . . . . .
Cu1 Cu 0.48302(5) 0.34705(4) 0.56863(3) 0.03757(11) Uani 1 1 d . . . . .
N1 N 0.4856(3) 0.1448(3) 0.52569(16) 0.0305(5) Uani 1 1 d . . . . .
C13 C 0.7341(4) 0.1589(3) 0.7586(2) 0.0306(6) Uani 1 1 d . . . . .
C1 C 0.3245(4) 0.3129(3) 0.8300(2) 0.0321(6) Uani 1 1 d . . . . .
C19 C 0.3434(4) 0.1042(3) 0.5501(2) 0.0309(6) Uani 1 1 d . . . . .
C20 C 0.6380(4) 0.0401(3) 0.4761(2) 0.0338(7) Uani 1 1 d . . . . .
H20 H 0.737617 0.065622 0.458153 0.041 Uiso 1 1 calc R U . . .
C7 C 0.5296(4) 0.5185(3) 0.7663(2) 0.0330(7) Uani 1 1 d . . . . .
C8 C 0.4674(4) 0.5629(4) 0.8585(2) 0.0393(7) Uani 1 1 d . . . . .
H8 H 0.414320 0.505273 0.904988 0.047 Uiso 1 1 calc R U . . .
C14 C 0.8253(4) 0.1611(4) 0.8245(2) 0.0423(8) Uani 1 1 d . . . . .
H14 H 0.776838 0.249329 0.860428 0.051 Uiso 1 1 calc R U . . .
C2 C 0.1452(4) 0.4138(4) 0.8206(2) 0.0429(8) Uani 1 1 d . . . . .
H2 H 0.121275 0.485075 0.766392 0.052 Uiso 1 1 calc R U . . .
C18 C 0.8101(4) 0.0264(4) 0.7051(2) 0.0422(8) Uani 1 1 d . . . . .
H18 H 0.752108 0.024009 0.659245 0.051 Uiso 1 1 calc R U . . .
C6 C 0.3549(4) 0.2083(4) 0.9112(2) 0.0425(8) Uani 1 1 d . . . . .
H6 H 0.473268 0.140836 0.918577 0.051 Uiso 1 1 calc R U . . .
C21 C 0.1699(4) 0.2171(4) 0.6053(2) 0.0496(9) Uani 1 1 d . . . . .
H21A H 0.189107 0.225649 0.665787 0.074 Uiso 1 1 calc R U . . .
H21B H 0.079620 0.176076 0.614839 0.074 Uiso 1 1 calc R U . . .
H21C H 0.129710 0.322128 0.570576 0.074 Uiso 1 1 calc R U . . .
C17 C 0.9713(5) -0.1014(4) 0.7200(3) 0.0538(9) Uani 1 1 d . . . . .
H17 H 1.019596 -0.191271 0.685408 0.065 Uiso 1 1 calc R U . . .
C16 C 1.0601(4) -0.0969(4) 0.7849(3) 0.0544(9) Uani 1 1 d . . . . .
H16 H 1.170085 -0.182430 0.793397 0.065 Uiso 1 1 calc R U . . .
C4 C 0.0372(5) 0.3015(5) 0.9722(3) 0.0565(10) Uani 1 1 d . . . . .
H4 H -0.058711 0.297398 1.019595 0.068 Uiso 1 1 calc R U . . .
C5 C 0.2128(5) 0.2019(4) 0.9819(2) 0.0511(9) Uani 1 1 d . . . . .
H5 H 0.235984 0.130235 1.036041 0.061 Uiso 1 1 calc R U . . .
C3 C 0.0038(4) 0.4075(4) 0.8918(3) 0.0536(10) Uani 1 1 d . . . . .
H3 H -0.115003 0.475357 0.885384 0.064 Uiso 1 1 calc R U . . .
C15 C 0.9881(4) 0.0331(4) 0.8377(3) 0.0529(9) Uani 1 1 d . . . . .
H15 H 1.048602 0.035345 0.882308 0.063 Uiso 1 1 calc R U . . .
C12 C 0.6086(5) 0.6034(4) 0.6989(3) 0.0604(11) Uani 1 1 d . . . . .
H12 H 0.651125 0.573604 0.636958 0.072 Uiso 1 1 calc R U . . .
C9 C 0.4842(5) 0.6937(4) 0.8815(3) 0.0528(10) Uani 1 1 d . . . . .
H9 H 0.441750 0.723801 0.943424 0.063 Uiso 1 1 calc R U . . .
C10 C 0.5625(6) 0.7778(5) 0.8141(3) 0.0662(12) Uani 1 1 d . . . . .
H10 H 0.573338 0.865301 0.829924 0.079 Uiso 1 1 calc R U . . .
C11 C 0.6261(7) 0.7338(5) 0.7220(3) 0.0809(14) Uani 1 1 d . . . . .
H11 H 0.680194 0.791052 0.675846 0.097 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
As1 Cu1 2.3665(5) . ?
As1 C13 1.945(3) . ?
As1 C1 1.943(3) . ?
As1 C7 1.954(3) . ?
Br1 Cu1 2.4932(5) . ?
Br1 Cu1 2.5456(5) 2_666 ?
Cu1 N1 2.073(2) . ?
N1 C19 1.352(3) . ?
N1 C20 1.340(3) . ?
C13 C14 1.380(4) . ?
C13 C18 1.391(4) . ?
C1 C2 1.400(4) . ?
C1 C6 1.380(4) . ?
C19 C20 1.390(4) 2_656 ?
C19 C21 1.495(4) . ?
C7 C8 1.384(4) . ?
C7 C12 1.366(4) . ?
C8 C9 1.388(4) . ?
C14 C15 1.383(4) . ?
C2 C3 1.381(5) . ?
C18 C17 1.380(4) . ?
C6 C5 1.382(4) . ?
C17 C16 1.362(4) . ?
C16 C15 1.369(5) . ?
C4 C5 1.375(5) . ?
C4 C3 1.379(5) . ?
C12 C11 1.388(4) . ?
C9 C10 1.358(5) . ?
C10 C11 1.381(5) . ?

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
C13 As1 Cu1 113.16(8) . . ?
C13 As1 C7 100.50(11) . . ?
C1 As1 Cu1 118.52(8) . . ?
C1 As1 C13 103.61(12) . . ?
C1 As1 C7 99.80(12) . . ?
C7 As1 Cu1 118.58(9) . . ?
Cu1 Br1 Cu1 79.490(17) . 2_666 ?
As1 Cu1 Br1 103.409(17) . 2_666 ?
As1 Cu1 Br1 108.091(17) . . ?
Br1 Cu1 Br1 100.509(17) . 2_666 ?
N1 Cu1 As1 117.91(7) . . ?
N1 Cu1 Br1 117.46(6) . . ?
N1 Cu1 Br1 107.01(7) . 2_666 ?
C19 N1 Cu1 123.69(19) . . ?
C20 N1 Cu1 119.85(18) . . ?
C20 N1 C19 116.3(2) . . ?
C14 C13 As1 124.8(2) . . ?
C14 C13 C18 118.7(3) . . ?
C18 C13 As1 116.3(2) . . ?
C2 C1 As1 116.6(2) . . ?
C6 C1 As1 125.0(2) . . ?
C6 C1 C2 118.4(3) . . ?
N1 C19 C20 119.6(3) . 2_656 ?
N1 C19 C21 118.4(2) . . ?
C20 C19 C21 122.0(3) 2_656 . ?
N1 C20 C19 124.0(3) . 2_656 ?
C8 C7 As1 122.9(2) . . ?
C12 C7 As1 117.7(2) . . ?
C12 C7 C8 119.4(3) . . ?
C7 C8 C9 119.9(3) . . ?
C13 C14 C15 120.5(3) . . ?
C3 C2 C1 120.1(3) . . ?
C17 C18 C13 120.1(3) . . ?
C1 C6 C5 121.3(3) . . ?
C16 C17 C18 120.4(3) . . ?
C17 C16 C15 120.3(3) . . ?
C5 C4 C3 119.7(3) . . ?
C4 C5 C6 120.0(3) . . ?
C4 C3 C2 120.6(3) . . ?
C16 C15 C14 120.0(3) . . ?
C7 C12 C11 120.7(3) . . ?
C10 C9 C8 120.3(3) . . ?
C9 C10 C11 120.3(3) . . ?
C10 C11 C12 119.5(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 1.245
_oxdiff_exptl_absorpt_empirical_full_min 0.833
####################################################################### 
# 
# 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_[Cu2Br2(AsPh3)2(dimeprz)]n_93K
_database_code_depnum_ccdc_archive 'CCDC 2243439'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2023-02-19 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;
_audit_creation_date             2021-08-11
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H19 As Br Cu N'
_chemical_formula_sum            'C21 H19 As Br Cu N'
_chemical_formula_weight         503.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHAsCuBrN
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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   8.3180(4)
_cell_length_b                   9.2240(5)
_cell_length_c                   14.4429(8)
_cell_angle_alpha                78.464(5)
_cell_angle_beta                 75.122(5)
_cell_angle_gamma                63.542(5)
_cell_volume                     954.11(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2608
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      31.9050
_cell_measurement_theta_min      2.8450
_shelx_estimated_absorpt_T_max   0.457
_shelx_estimated_absorpt_T_min   0.276
_exptl_absorpt_coefficient_mu    4.962
_exptl_absorpt_correction_T_max  0.736
_exptl_absorpt_correction_T_min  0.592
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             498
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.1209
1 -1 2 0.1454
-1 1 -2 0.1147
2 -2 1 0.1551
1 2 -1 0.1360
-2 -2 1 0.1590
-2 2 -1 0.1134
0 -2 1 0.1516
0 -1 0 0.1524
1 2 0 0.1374
-1 1 0 0.1075
0 1 1 0.1267
1 1 2 0.1258
0 0 -1 0.0971
-2 0 19 0.0714
-10 -10 -10 0.1689
0 -8 -16 0.1108

_exptl_crystal_size_max          0.349
_exptl_crystal_size_mid          0.268
_exptl_crystal_size_min          0.187
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0000 -0.0000 -0.0000 -0.0029 0.0083 0.0966
1.0000 -1.0000 2.0000 0.0071 0.1479 0.1014
-1.0000 1.0000 -2.0000 -0.0071 -0.1479 -0.1014
2.0000 -2.0000 1.0000 -0.0790 0.1799 0.2394
1.0000 2.0000 -1.0000 0.0703 -0.1550 0.0505
-2.0000 -2.0000 1.0000 -0.0674 0.1467 -0.1471
-2.0000 2.0000 -1.0000 0.0790 -0.1799 -0.2394
0.0000 -2.0000 1.0000 -0.0732 0.1633 0.0462
-0.0000 -1.0000 0.0000 -0.0521 0.0623 0.0292
1.0000 2.0000 -0.0000 0.1014 -0.1163 0.0383
-1.0000 1.0000 0.0000 0.0550 -0.0706 -0.1258
-0.0000 1.0000 1.0000 0.0832 -0.0236 -0.0414
1.0000 1.0000 2.0000 0.1113 0.0233 0.0431
0.0000 -0.0000 -1.0000 -0.0310 -0.0387 0.0122
-1.7436 0.4852 18.6802 0.6102 0.6777 -0.4104
-10.1228 -10.2400 -9.8729 -0.8110 0.1724 -0.5591
-0.1596 -8.1401 -15.5457 -0.9064 -0.0953 0.4116

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.876
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8149
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.608
_diffrn_reflns_theta_min         2.752
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00 -45.00   0.50    1.50    --   30.00  54.00 -90.00   52
  2  ω      7.00  33.00   0.50    1.50    --   30.00  54.00 -90.00   52
  3  ω    -71.00  34.00   0.50    1.50    --   30.00  54.00 150.00  210
  4  ω    -73.00 109.00   0.50    1.50    --   30.00  54.00  30.00  364
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0028876000
_diffrn_orient_matrix_UB_12      0.0521204000
_diffrn_orient_matrix_UB_13      0.0310421000
_diffrn_orient_matrix_UB_21      0.0082882000
_diffrn_orient_matrix_UB_22      -0.0623110000
_diffrn_orient_matrix_UB_23      0.0386704000
_diffrn_orient_matrix_UB_31      0.0966405000
_diffrn_orient_matrix_UB_32      -0.0291782000
_diffrn_orient_matrix_UB_33      -0.0121897000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4785
_reflns_number_total             6086
_reflns_odcompleteness_completeness 99.95
_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 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.495
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         6086
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      1.052
_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)+(0.0231P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0771
_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:
 C20(H20), C18(H18), C17(H17), C16(H16), C15(H15), C14(H14), C2(H2), C3(H3),
 C4(H4), C5(H5), C6(H6), C9(H9), C8(H8), C12(H12), C11(H11), C10(H10)
2.b Fitted hexagon refined as free rotating group:
 C13(C18,C17,C16,C15,C14), C1(C2,C3,C4,C5,C6), C9(C8,C7,C12,C11,C10)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.23593(3) 0.61552(3) 0.52822(2) 0.01404(7) Uani 1 1 d . . . . .
As1 As 0.50985(4) 0.33608(3) 0.72961(2) 0.01088(6) Uani 1 1 d . . . . .
Cu1 Cu 0.48138(4) 0.34619(4) 0.56992(2) 0.01354(8) Uani 1 1 d . . . . .
N1 N 0.4862(3) 0.1444(3) 0.52636(15) 0.0116(4) Uani 1 1 d . . . . .
C19 C 0.3414(4) 0.1043(3) 0.55102(18) 0.0122(5) Uani 1 1 d . . . . .
C20 C 0.6418(4) 0.0397(3) 0.47587(19) 0.0135(5) Uani 1 1 d . . . . .
H20 H 0.745073 0.065342 0.457746 0.016 Uiso 1 1 calc R U . . .
C13 C 0.73578(18) 0.15774(17) 0.76061(12) 0.0123(5) Uani 1 1 d G . . . .
C18 C 0.8096(2) 0.0254(2) 0.70705(11) 0.0159(5) Uani 1 1 d G . . . .
H18 H 0.745516 0.021721 0.662393 0.019 Uiso 1 1 calc R U . . .
C17 C 0.9772(2) -0.10167(17) 0.71882(12) 0.0185(6) Uani 1 1 d G . . . .
H17 H 1.027689 -0.192138 0.682207 0.022 Uiso 1 1 calc R U . . .
C16 C 1.07101(18) -0.09633(18) 0.78415(13) 0.0186(6) Uani 1 1 d G . . . .
H16 H 1.185565 -0.183157 0.792194 0.022 Uiso 1 1 calc R U . . .
C15 C 0.9972(2) 0.0360(2) 0.83771(12) 0.0190(6) Uani 1 1 d G . . . .
H15 H 1.061269 0.039682 0.882365 0.023 Uiso 1 1 calc R U . . .
C14 C 0.8296(2) 0.16307(17) 0.82594(12) 0.0153(5) Uani 1 1 d G . . . .
H14 H 0.779096 0.253543 0.862552 0.018 Uiso 1 1 calc R U . . .
C1 C 0.31750(18) 0.3130(2) 0.83481(10) 0.0131(5) Uani 1 1 d G . . . .
C2 C 0.1385(2) 0.41421(19) 0.82424(10) 0.0167(6) Uani 1 1 d G . . . .
H2 H 0.115345 0.487202 0.767706 0.020 Uiso 1 1 calc R U . . .
C3 C -0.00648(16) 0.4086(2) 0.89639(13) 0.0178(6) Uani 1 1 d G . . . .
H3 H -0.128790 0.477776 0.889163 0.021 Uiso 1 1 calc R U . . .
C4 C 0.02746(18) 0.3018(2) 0.97911(11) 0.0191(6) Uani 1 1 d G . . . .
H4 H -0.071653 0.297995 1.028418 0.023 Uiso 1 1 calc R U . . .
C5 C 0.2064(2) 0.2006(2) 0.98968(10) 0.0175(6) Uani 1 1 d G . . . .
H5 H 0.229618 0.127638 1.046218 0.021 Uiso 1 1 calc R U . . .
C6 C 0.35144(16) 0.20622(19) 0.91754(12) 0.0148(5) Uani 1 1 d G . . . .
H6 H 0.473756 0.137062 0.924763 0.018 Uiso 1 1 calc R U . . .
C21 C 0.1664(4) 0.2177(3) 0.6073(2) 0.0183(6) Uani 1 1 d . . . . .
H21A H 0.185662 0.222030 0.670644 0.027 Uiso 1 1 calc R U . . .
H21B H 0.071432 0.178305 0.615417 0.027 Uiso 1 1 calc R U . . .
H21C H 0.127670 0.326795 0.572567 0.027 Uiso 1 1 calc R U . . .
C9 C 0.4819(3) 0.6933(2) 0.88572(10) 0.0184(6) Uani 1 1 d G . . . .
H9 H 0.439593 0.722651 0.949832 0.022 Uiso 1 1 calc R U . . .
C8 C 0.4654(2) 0.56191(19) 0.86264(10) 0.0141(5) Uani 1 1 d G . . . .
H8 H 0.411808 0.501472 0.910965 0.017 Uiso 1 1 calc R U . . .
C7 C 0.5273(3) 0.51895(18) 0.76884(12) 0.0126(5) Uani 1 1 d G . . . .
C12 C 0.6056(3) 0.6074(2) 0.69813(9) 0.0215(6) Uani 1 1 d G . . . .
H12 H 0.647917 0.578016 0.634021 0.026 Uiso 1 1 calc R U . . .
C11 C 0.6221(3) 0.7388(2) 0.72121(11) 0.0280(7) Uani 1 1 d G . . . .
H11 H 0.675704 0.799195 0.672885 0.034 Uiso 1 1 calc R U . . .
C10 C 0.5603(3) 0.78172(19) 0.81501(13) 0.0226(6) Uani 1 1 d G . . . .
H10 H 0.571543 0.871515 0.830790 0.027 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
Br1 Cu1 2.4932(5) . ?
Br1 Cu1 2.5479(4) 2_666 ?
As1 Cu1 2.3577(4) . ?
As1 C13 1.9547(12) . ?
As1 C1 1.9594(11) . ?
As1 C7 1.9568(12) . ?
Cu1 N1 2.062(2) . ?
N1 C19 1.356(3) . ?
N1 C20 1.350(3) . ?
C19 C20 1.396(3) 2_656 ?
C19 C21 1.500(3) . ?
C13 C18 1.3900 . ?
C13 C14 1.3900 . ?
C18 C17 1.3900 . ?
C17 C16 1.3900 . ?
C16 C15 1.3900 . ?
C15 C14 1.3900 . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C9 C8 1.3900 . ?
C9 C10 1.3900 . ?
C8 C7 1.3900 . ?
C7 C12 1.3900 . ?
C12 C11 1.3900 . ?
C11 C10 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 Br1 Cu1 79.519(15) . 2_666 ?
C13 As1 Cu1 112.35(5) . . ?
C13 As1 C1 104.39(7) . . ?
C13 As1 C7 100.37(7) . . ?
C1 As1 Cu1 118.55(5) . . ?
C7 As1 Cu1 119.09(5) . . ?
C7 As1 C1 99.51(7) . . ?
Br1 Cu1 Br1 100.481(15) . 2_666 ?
As1 Cu1 Br1 102.599(16) . 2_666 ?
As1 Cu1 Br1 108.303(16) . . ?
N1 Cu1 Br1 106.88(6) . 2_666 ?
N1 Cu1 Br1 117.26(6) . . ?
N1 Cu1 As1 118.60(6) . . ?
C19 N1 Cu1 122.94(17) . . ?
C20 N1 Cu1 120.05(18) . . ?
C20 N1 C19 116.9(2) . . ?
N1 C19 C20 119.9(2) . 2_656 ?
N1 C19 C21 118.3(2) . . ?
C20 C19 C21 121.8(2) 2_656 . ?
N1 C20 C19 123.3(2) . 2_656 ?
C18 C13 As1 115.89(9) . . ?
C18 C13 C14 120.0 . . ?
C14 C13 As1 123.91(9) . . ?
C13 C18 C17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C17 C16 C15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C2 C1 As1 116.12(9) . . ?
C2 C1 C6 120.0 . . ?
C6 C1 As1 123.87(9) . . ?
C3 C2 C1 120.0 . . ?
C2 C3 C4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C6 C5 C4 120.0 . . ?
C5 C6 C1 120.0 . . ?
C8 C9 C10 120.0 . . ?
C7 C8 C9 120.0 . . ?
C8 C7 As1 122.90(9) . . ?
C8 C7 C12 120.0 . . ?
C12 C7 As1 117.10(9) . . ?
C11 C12 C7 120.0 . . ?
C10 C11 C12 120.0 . . ?
C11 C10 C9 120.0 . . ?


_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 1.162
_oxdiff_exptl_absorpt_empirical_full_min 0.793
####################################################################### 
# 
# 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_[Cu2I2(AsPh3)2(pym)]n_93K
_database_code_depnum_ccdc_archive 'CCDC 2243445'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2023-07-06 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT026_Cu2I2AsPh32pymn_93K 
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        41% Check 
RESPONSE: Only needle-like small crystals were obtained and diffraction
of the crystals was weak. It was difficult to grow single crystals with
high quality and sufficient size, though we had tried many times.
Diffraction data were collected on this sample at an exposure time of 
9 seconds and a scan width of 0.10. A few spots were also found in the 
middle angle region of the frame.
;
_vrf_PLAT342_Cu2I2AsPh32pymn_93K 
;
PROBLEM: Low Bond Precision on C-C Bonds ...............        0.01042 Ang. 
RESPONSE: This Alert C is also likely related to the weak diffraction
of the crystal.
;
# end Validation Reply Form

_audit_creation_date             2023-02-14
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H34 As2 Cu2 I2 N2'
_chemical_formula_sum            'C40 H34 As2 Cu2 I2 N2'
_chemical_formula_weight         1073.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         C80H68As4Cu4I4N4
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'
As As 0.0499 2.0058 '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                   10.7290(8)
_cell_length_b                   12.2506(9)
_cell_length_c                   15.0848(12)
_cell_angle_alpha                90.728(6)
_cell_angle_beta                 105.226(7)
_cell_angle_gamma                102.281(6)
_cell_volume                     1864.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2114
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      27.8080
_cell_measurement_theta_min      2.8200
_shelx_estimated_absorpt_T_max   0.852
_shelx_estimated_absorpt_T_min   0.398
_exptl_absorpt_coefficient_mu    4.589
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1036
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 2 -1 0.1060
-6 -12 -7 0.0537
14 2 -10 0.0184
-15 3 8 0.0092
6 13 5 0.0364
13 -1 6 0.0425
3 -17 -5 0.0073

_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.036
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.9998 1.9998 -0.9995 0.0102 0.1750 -0.0307
-5.8936 -11.7176 -6.7097 0.9648 0.1014 0.2425
14.0440 1.5682 -10.2404 -0.6460 -0.2876 0.7071
-14.9861 3.2545 8.2978 0.4731 0.5255 -0.7071
5.6735 12.8278 4.5939 -0.9839 0.0000 -0.1789
12.6218 -0.5903 5.9919 -0.6672 -0.7410 0.0767
2.5570 -16.5176 -5.4727 0.7746 -0.4472 0.4472

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_av_unetI/netI     0.2906
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.867
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15730
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.589
_diffrn_reflns_theta_min         2.754
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00 -45.00   0.10    9.00    --   30.00  54.00 -60.00  270
  2  ω      9.00  35.00   0.10    9.00    --   30.00  54.00 -60.00  260
  3  ω    -72.00  32.50   0.10    9.00    --   30.00  54.00-180.00 1045
  4  ω    -74.00 109.00   0.10    9.00    --   30.00  54.00  60.00 1830
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0493599000
_diffrn_orient_matrix_UB_12      -0.0504485000
_diffrn_orient_matrix_UB_13      -0.0123383000
_diffrn_orient_matrix_UB_21      -0.0440943000
_diffrn_orient_matrix_UB_22      0.0294835000
_diffrn_orient_matrix_UB_23      -0.0278718000
_diffrn_orient_matrix_UB_31      0.0237033000
_diffrn_orient_matrix_UB_32      -0.0107523000
_diffrn_orient_matrix_UB_33      -0.0381897000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4808
_reflns_number_total             11799
_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 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.070
_refine_diff_density_min         -2.154
_refine_diff_density_rms         0.332
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         11799
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.2045
_refine_ls_R_factor_gt           0.0676
_refine_ls_restrained_S_all      0.907
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1765
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 C31, C36, C35, C34, C33, C32
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C25, C26, C27, C28, C29, C30
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, C19, C24, C23, C22, C21
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C39, C38, C37, N1, C40, N2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C14, C13, C18, C17, C16, C15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C17(H17), C16(H16), C15(H15), C14(H14), C38(H38), C40(H40),
 C30(H30), C29(H29), C28(H28), C27(H27), C26(H26), C37(H37), C32(H32), C33(H33),
  C34(H34), C35(H35), C36(H36), C39(H39), C2(H2), C3(H3), C4(H4), C5(H5),
 C6(H6), C8(H8), C12(H12), C11(H11), C10(H10), C9(H9), C20(H20), C21(H21),
 C22(H22), C23(H23), C24(H24)
3.b Fitted hexagon refined as free rotating group:
 C13(C18,C17,C16,C15,C14), C25(C30,C29,C28,C27,C26), C31(C32,C33,C34,C35,C36),
 C1(C2,C3,C4,C5,C6), C8(C7,C12,C11,C10,C9), C20(C21,C22,C23,C24,C19)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I2 I 0.39413(7) 0.61868(6) -0.08679(5) 0.01995(18) Uani 1 1 d . . . . .
I1 I 0.33301(7) 0.55549(7) 0.54426(5) 0.02074(18) Uani 1 1 d . . . . .
As2 As 0.75450(11) 0.71094(9) 0.09895(8) 0.0165(3) Uani 1 1 d . . . . .
As1 As 0.28923(11) 0.26992(10) 0.40744(8) 0.0171(3) Uani 1 1 d . . . . .
Cu2 Cu 0.54773(13) 0.58284(12) 0.07355(10) 0.0193(3) Uani 1 1 d . . . . .
Cu1 Cu 0.41232(14) 0.45584(12) 0.41865(10) 0.0195(3) Uani 1 1 d . . . . .
N2 N 0.4399(9) 0.5981(8) 0.1648(6) 0.0176(19) Uani 1 1 d . . . . .
N1 N 0.3899(9) 0.5543(8) 0.3088(6) 0.019(2) Uani 1 1 d . . . . .
C13 C 0.3081(7) 0.1692(6) 0.3104(4) 0.018(2) Uani 1 1 d G . . . .
C18 C 0.2102(6) 0.0766(6) 0.2669(5) 0.029(3) Uani 1 1 d G . . . .
H18 H 0.131610 0.055769 0.286398 0.035 Uiso 1 1 calc R U . . .
C17 C 0.2271(6) 0.0146(5) 0.1949(5) 0.032(3) Uani 1 1 d G . . . .
H17 H 0.160155 -0.048593 0.165139 0.038 Uiso 1 1 calc R U . . .
C16 C 0.3420(7) 0.0452(5) 0.1663(4) 0.021(2) Uani 1 1 d G . . . .
H16 H 0.353621 0.002806 0.117106 0.025 Uiso 1 1 calc R U . . .
C15 C 0.4400(6) 0.1377(6) 0.2098(5) 0.022(2) Uani 1 1 d G . . . .
H15 H 0.518543 0.158565 0.190331 0.026 Uiso 1 1 calc R U . . .
C14 C 0.4230(6) 0.1997(5) 0.2819(5) 0.019(2) Uani 1 1 d G . . . .
H14 H 0.490000 0.262929 0.311590 0.023 Uiso 1 1 calc R U . . .
C38 C 0.2956(11) 0.6909(9) 0.2211(8) 0.018(2) Uani 1 1 d . . . . .
H38 H 0.242113 0.744588 0.213361 0.022 Uiso 1 1 calc R U . . .
C40 C 0.4525(11) 0.5418(10) 0.2424(8) 0.021(2) Uani 1 1 d . . . . .
H40 H 0.508638 0.490164 0.251263 0.026 Uiso 1 1 calc R U . . .
C25 C 0.8570(6) 0.6803(6) 0.0146(4) 0.016(2) Uani 1 1 d G . . . .
C30 C 0.9805(6) 0.6542(6) 0.0451(4) 0.022(2) Uani 1 1 d G . . . .
H30 H 1.020249 0.653433 0.109158 0.026 Uiso 1 1 calc R U . . .
C29 C 1.0458(5) 0.6293(6) -0.0183(5) 0.029(3) Uani 1 1 d G . . . .
H29 H 1.130227 0.611503 0.002556 0.035 Uiso 1 1 calc R U . . .
C28 C 0.9877(7) 0.6305(6) -0.1121(4) 0.022(2) Uani 1 1 d G . . . .
H28 H 1.032358 0.613480 -0.155351 0.026 Uiso 1 1 calc R U . . .
C27 C 0.8642(7) 0.6566(6) -0.1425(3) 0.027(3) Uani 1 1 d G . . . .
H27 H 0.824509 0.657387 -0.206656 0.032 Uiso 1 1 calc R U . . .
C26 C 0.7989(5) 0.6815(6) -0.0792(5) 0.018(2) Uani 1 1 d G . . . .
H26 H 0.714529 0.699318 -0.100055 0.021 Uiso 1 1 calc R U . . .
C37 C 0.3100(11) 0.6285(9) 0.2974(8) 0.021(2) Uani 1 1 d . . . . .
H37 H 0.264040 0.637558 0.341898 0.025 Uiso 1 1 calc R U . . .
C31 C 0.8821(7) 0.7159(6) 0.2211(4) 0.018(2) Uani 1 1 d G . . . .
C32 C 0.9696(8) 0.8137(5) 0.2653(5) 0.028(3) Uani 1 1 d G . . . .
H32 H 0.971490 0.882028 0.236065 0.034 Uiso 1 1 calc R U . . .
C33 C 1.0542(7) 0.8115(5) 0.3523(5) 0.028(3) Uani 1 1 d G . . . .
H33 H 1.113909 0.878306 0.382499 0.034 Uiso 1 1 calc R U . . .
C34 C 1.0513(7) 0.7115(6) 0.3951(4) 0.024(3) Uani 1 1 d G . . . .
H34 H 1.109133 0.710006 0.454535 0.029 Uiso 1 1 calc R U . . .
C35 C 0.9639(7) 0.6138(5) 0.3509(5) 0.027(3) Uani 1 1 d G . . . .
H35 H 0.961938 0.545428 0.380138 0.032 Uiso 1 1 calc R U . . .
C36 C 0.8793(7) 0.6160(5) 0.2639(5) 0.028(3) Uani 1 1 d G . . . .
H36 H 0.819517 0.549148 0.233704 0.033 Uiso 1 1 calc R U . . .
C39 C 0.3619(11) 0.6729(9) 0.1556(8) 0.017(2) Uani 1 1 d . . . . .
H39 H 0.351654 0.714918 0.102644 0.020 Uiso 1 1 calc R U . . .
C1 C 0.0961(5) 0.2327(6) 0.3913(5) 0.018(2) Uani 1 1 d G . . . .
C2 C 0.0255(7) 0.3118(5) 0.3538(5) 0.020(3) Uani 1 1 d G . . . .
H2 H 0.071014 0.382393 0.340614 0.024 Uiso 1 1 calc R U . . .
C3 C -0.1118(7) 0.2875(6) 0.3357(5) 0.029(3) Uani 1 1 d G . . . .
H3 H -0.160050 0.341540 0.310168 0.035 Uiso 1 1 calc R U . . .
C4 C -0.1784(5) 0.1842(7) 0.3551(6) 0.030(3) Uani 1 1 d G . . . .
H4 H -0.272215 0.167610 0.342721 0.036 Uiso 1 1 calc R U . . .
C5 C -0.1078(7) 0.1051(5) 0.3925(6) 0.029(3) Uani 1 1 d G . . . .
H5 H -0.153317 0.034532 0.405720 0.035 Uiso 1 1 calc R U . . .
C6 C 0.0295(7) 0.1294(5) 0.4106(6) 0.028(3) Uani 1 1 d G . . . .
H6 H 0.077747 0.075384 0.436167 0.034 Uiso 1 1 calc R U . . .
C8 C 0.4449(8) 0.1351(7) 0.5302(5) 0.034(3) Uani 1 1 d G . . . .
H8 H 0.480100 0.124315 0.479935 0.041 Uiso 1 1 calc R U . . .
C7 C 0.3487(7) 0.1974(6) 0.5210(4) 0.021(3) Uani 1 1 d G . . . .
C12 C 0.2973(6) 0.2132(6) 0.5945(5) 0.021(3) Uani 1 1 d G . . . .
H12 H 0.231468 0.255805 0.588191 0.025 Uiso 1 1 calc R U . . .
C11 C 0.3421(7) 0.1666(6) 0.6771(4) 0.024(3) Uani 1 1 d G . . . .
H11 H 0.306910 0.177383 0.727372 0.029 Uiso 1 1 calc R U . . .
C10 C 0.4383(8) 0.1043(6) 0.6863(4) 0.026(3) Uani 1 1 d G . . . .
H10 H 0.468946 0.072427 0.742836 0.031 Uiso 1 1 calc R U . . .
C9 C 0.4898(7) 0.0885(6) 0.6128(6) 0.034(3) Uani 1 1 d G . . . .
H9 H 0.555543 0.045891 0.619119 0.041 Uiso 1 1 calc R U . . .
C20 C 0.8721(6) 0.9442(6) 0.0723(6) 0.023(3) Uani 1 1 d G . . . .
H20 H 0.946597 0.916740 0.067381 0.028 Uiso 1 1 calc R U . . .
C21 C 0.8758(6) 1.0582(5) 0.0698(6) 0.025(3) Uani 1 1 d G . . . .
H21 H 0.952806 1.108663 0.063252 0.030 Uiso 1 1 calc R U . . .
C22 C 0.7667(7) 1.0984(4) 0.0770(6) 0.021(2) Uani 1 1 d G . . . .
H22 H 0.769257 1.176272 0.075315 0.025 Uiso 1 1 calc R U . . .
C23 C 0.6540(6) 1.0245(6) 0.0866(6) 0.029(3) Uani 1 1 d G . . . .
H23 H 0.579497 1.051959 0.091507 0.035 Uiso 1 1 calc R U . . .
C24 C 0.6503(6) 0.9105(5) 0.0891(5) 0.020(2) Uani 1 1 d G . . . .
H24 H 0.573285 0.860036 0.095636 0.024 Uiso 1 1 calc R U . . .
C19 C 0.7594(7) 0.8703(4) 0.0819(5) 0.021(2) Uani 1 1 d G . . . .


_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 Cu2 2.6457(16) . ?
I2 Cu2 2.6694(16) 2_665 ?
I1 Cu1 2.6523(17) . ?
I1 Cu1 2.6755(16) 2_666 ?
As2 Cu2 2.3639(17) . ?
As2 C25 1.967(5) . ?
As2 C31 1.978(5) . ?
As2 C19 1.964(5) . ?
As1 Cu1 2.3566(18) . ?
As1 C13 1.981(5) . ?
As1 C1 1.972(5) . ?
As1 C7 1.958(5) . ?
Cu2 Cu2 2.811(3) 2_665 ?
Cu2 N2 2.048(9) . ?
Cu1 Cu1 2.716(3) 2_666 ?
Cu1 N1 2.055(9) . ?
N2 C40 1.357(13) . ?
N2 C39 1.352(13) . ?
N1 C40 1.368(13) . ?
N1 C37 1.359(13) . ?
C13 C18 1.3900 . ?
C13 C14 1.3900 . ?
C18 C17 1.3900 . ?
C17 C16 1.3900 . ?
C16 C15 1.3900 . ?
C15 C14 1.3900 . ?
C38 C37 1.382(14) . ?
C38 C39 1.401(14) . ?
C25 C30 1.3900 . ?
C25 C26 1.3900 . ?
C30 C29 1.3900 . ?
C29 C28 1.3900 . ?
C28 C27 1.3900 . ?
C27 C26 1.3900 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C8 C7 1.3900 . ?
C8 C9 1.3900 . ?
C7 C12 1.3900 . ?
C12 C11 1.3900 . ?
C11 C10 1.3900 . ?
C10 C9 1.3900 . ?
C20 C21 1.3900 . ?
C20 C19 1.3900 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C24 C19 1.3900 . ?

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
Cu2 I2 Cu2 63.84(6) . 2_665 ?
Cu1 I1 Cu1 61.29(6) . 2_666 ?
C25 As2 Cu2 113.2(2) . . ?
C25 As2 C31 102.4(3) . . ?
C31 As2 Cu2 116.8(2) . . ?
C19 As2 Cu2 119.5(2) . . ?
C19 As2 C25 100.1(3) . . ?
C19 As2 C31 102.3(3) . . ?
C13 As1 Cu1 115.4(2) . . ?
C1 As1 Cu1 122.5(2) . . ?
C1 As1 C13 102.1(3) . . ?
C7 As1 Cu1 110.6(2) . . ?
C7 As1 C13 103.6(3) . . ?
C7 As1 C1 100.2(3) . . ?
I2 Cu2 I2 116.16(6) . 2_665 ?
I2 Cu2 Cu2 57.67(5) 2_665 2_665 ?
I2 Cu2 Cu2 58.49(5) . 2_665 ?
As2 Cu2 I2 104.96(6) . 2_665 ?
As2 Cu2 I2 107.97(6) . . ?
As2 Cu2 Cu2 122.38(8) . 2_665 ?
N2 Cu2 I2 107.7(3) . 2_665 ?
N2 Cu2 I2 104.0(3) . . ?
N2 Cu2 As2 116.5(3) . . ?
N2 Cu2 Cu2 121.1(3) . 2_665 ?
I1 Cu1 I1 118.71(6) . 2_666 ?
I1 Cu1 Cu1 58.93(5) 2_666 2_666 ?
I1 Cu1 Cu1 59.78(6) . 2_666 ?
As1 Cu1 I1 106.31(6) . 2_666 ?
As1 Cu1 I1 102.66(6) . . ?
As1 Cu1 Cu1 119.39(8) . 2_666 ?
N1 Cu1 I1 105.2(3) . . ?
N1 Cu1 I1 103.1(3) . 2_666 ?
N1 Cu1 As1 121.9(3) . . ?
N1 Cu1 Cu1 118.7(3) . 2_666 ?
C40 N2 Cu2 121.9(8) . . ?
C39 N2 Cu2 121.6(7) . . ?
C39 N2 C40 116.2(9) . . ?
C40 N1 Cu1 119.2(8) . . ?
C37 N1 Cu1 122.3(7) . . ?
C37 N1 C40 118.4(10) . . ?
C18 C13 As1 123.5(4) . . ?
C18 C13 C14 120.0 . . ?
C14 C13 As1 116.4(4) . . ?
C13 C18 C17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C16 C15 C14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C37 C38 C39 118.3(11) . . ?
N2 C40 N1 124.4(11) . . ?
C30 C25 As2 122.8(4) . . ?
C30 C25 C26 120.0 . . ?
C26 C25 As2 117.2(4) . . ?
C29 C30 C25 120.0 . . ?
C28 C29 C30 120.0 . . ?
C29 C28 C27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C27 C26 C25 120.0 . . ?
N1 C37 C38 120.2(10) . . ?
C32 C31 As2 123.1(4) . . ?
C32 C31 C36 120.0 . . ?
C36 C31 As2 116.8(4) . . ?
C31 C32 C33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C33 C34 C35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C35 C36 C31 120.0 . . ?
N2 C39 C38 122.5(10) . . ?
C2 C1 As1 117.5(4) . . ?
C2 C1 C6 120.0 . . ?
C6 C1 As1 122.4(4) . . ?
C3 C2 C1 120.0 . . ?
C4 C3 C2 120.0 . . ?
C3 C4 C5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C5 C6 C1 120.0 . . ?
C7 C8 C9 120.0 . . ?
C8 C7 As1 121.0(4) . . ?
C12 C7 As1 118.9(4) . . ?
C12 C7 C8 120.0 . . ?
C7 C12 C11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C9 C10 C11 120.0 . . ?
C10 C9 C8 120.0 . . ?
C21 C20 C19 120.0 . . ?
C22 C21 C20 120.0 . . ?
C23 C22 C21 120.0 . . ?
C22 C23 C24 120.0 . . ?
C19 C24 C23 120.0 . . ?
C20 C19 As2 121.9(4) . . ?
C24 C19 As2 117.7(4) . . ?
C24 C19 C20 120.0 . . ?

_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 1.360
_oxdiff_exptl_absorpt_empirical_full_min 0.789
