# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2127744'
loop_
_audit_author_name
_audit_author_address
'Zheng Xiangjun'
;Beijing Normal University
China
;
_audit_update_record             
;
2021-12-10 deposited with the CCDC.	2022-02-09 downloaded from the CCDC.
;
_audit_creation_date             2021-11-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.13(C592 H480 Cu64 I48 N16 P32)'
_chemical_formula_sum            'C74 H60 Cu8 I6 N2 P4'
_chemical_formula_weight         2370.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N I Cu P'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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      cubic
_space_group_IT_number           203
_space_group_name_H-M_alt        'F d -3'
_space_group_name_Hall           '-F 2uv 2vw 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/4, -y+1/4, z'
'-x+1/4, y, -z+1/4'
'x, -y+1/4, -z+1/4'
'z, x, y'
'z, -x+1/4, -y+1/4'
'-z+1/4, -x+1/4, y'
'-z+1/4, x, -y+1/4'
'y, z, x'
'-y+1/4, z, -x+1/4'
'y, -z+1/4, -x+1/4'
'-y+1/4, -z+1/4, x'
'x, y+1/2, z+1/2'
'-x+1/4, -y+3/4, z+1/2'
'-x+1/4, y+1/2, -z+3/4'
'x, -y+3/4, -z+3/4'
'z, x+1/2, y+1/2'
'z, -x+3/4, -y+3/4'
'-z+1/4, -x+3/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, z+1/2, x+1/2'
'-y+1/4, z+1/2, -x+3/4'
'y, -z+3/4, -x+3/4'
'-y+1/4, -z+3/4, x+1/2'
'x+1/2, y, z+1/2'
'-x+3/4, -y+1/4, z+1/2'
'-x+3/4, y, -z+3/4'
'x+1/2, -y+1/4, -z+3/4'
'z+1/2, x, y+1/2'
'z+1/2, -x+1/4, -y+3/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+3/4, x, -y+3/4'
'y+1/2, z, x+1/2'
'-y+3/4, z, -x+3/4'
'y+1/2, -z+1/4, -x+3/4'
'-y+3/4, -z+1/4, x+1/2'
'x+1/2, y+1/2, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y+1/2, -z+1/4'
'x+1/2, -y+3/4, -z+1/4'
'z+1/2, x+1/2, y'
'z+1/2, -x+3/4, -y+1/4'
'-z+3/4, -x+3/4, y'
'-z+3/4, x+1/2, -y+1/4'
'y+1/2, z+1/2, x'
'-y+3/4, z+1/2, -x+1/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, -z+3/4, x'
'-x, -y, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y, z-1/4'
'-x, y-1/4, z-1/4'
'-z, -x, -y'
'-z, x-1/4, y-1/4'
'z-1/4, x-1/4, -y'
'z-1/4, -x, y-1/4'
'-y, -z, -x'
'y-1/4, -z, x-1/4'
'-y, z-1/4, x-1/4'
'y-1/4, z-1/4, -x'
'-x, -y+1/2, -z+1/2'
'x-1/4, y+1/4, -z+1/2'
'x-1/4, -y+1/2, z+1/4'
'-x, y+1/4, z+1/4'
'-z, -x+1/2, -y+1/2'
'-z, x+1/4, y+1/4'
'z-1/4, x+1/4, -y+1/2'
'z-1/4, -x+1/2, y+1/4'
'-y, -z+1/2, -x+1/2'
'y-1/4, -z+1/2, x+1/4'
'-y, z+1/4, x+1/4'
'y-1/4, z+1/4, -x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-1/4, -z+1/2'
'x+1/4, -y, z+1/4'
'-x+1/2, y-1/4, z+1/4'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x-1/4, y+1/4'
'z+1/4, x-1/4, -y+1/2'
'z+1/4, -x, y+1/4'
'-y+1/2, -z, -x+1/2'
'y+1/4, -z, x+1/4'
'-y+1/2, z-1/4, x+1/4'
'y+1/4, z-1/4, -x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/4, y+1/4, -z'
'x+1/4, -y+1/2, z-1/4'
'-x+1/2, y+1/4, z-1/4'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/4, y-1/4'
'z+1/4, x+1/4, -y'
'z+1/4, -x+1/2, y-1/4'
'-y+1/2, -z+1/2, -x'
'y+1/4, -z+1/2, x-1/4'
'-y+1/2, z+1/4, x-1/4'
'y+1/4, z+1/4, -x'

_cell_length_a                   24.6471(5)
_cell_length_b                   24.6471(5)
_cell_length_c                   24.6471(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14972.6(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3650
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.4120
_cell_measurement_theta_min      3.5030
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    23.003
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    2.104
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9024
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            3841
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        66.452
_diffrn_reflns_theta_max         66.452
_diffrn_reflns_theta_min         5.076
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     95.00 172.00   0.50    4.42    --  104.75 119.00 136.00  154
  2  ω     56.00  88.00   0.50    1.11    --   46.95 155.00 -67.00   64
  3  ω    -66.00 -38.00   0.50    4.42    -- -102.00  63.00   7.00   56
  4  ω   -107.00 -71.00   0.50    1.11    --  -46.95-125.00-150.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0575659000
_diffrn_orient_matrix_UB_12      -0.0037411000
_diffrn_orient_matrix_UB_13      -0.0239505000
_diffrn_orient_matrix_UB_21      -0.0007086000
_diffrn_orient_matrix_UB_22      0.0619631000
_diffrn_orient_matrix_UB_23      -0.0084567000
_diffrn_orient_matrix_UB_31      0.0243030000
_diffrn_orient_matrix_UB_32      -0.0073602000
_diffrn_orient_matrix_UB_33      -0.0571228000
_diffrn_oxdiff_digest_frames     
;
01c5a1399a833a76906f9c1756d0b17517000308253
;
_diffrn_oxdiff_digest_hkl        
;
01513cd317d33d177da023a10710d059f59d09
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1056
_reflns_number_total             1077
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.885
_refine_diff_density_min         -1.484
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         1077
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0370
_refine_ls_restrained_S_all      1.119
_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)+(0.0555P)²+168.4163P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.0964
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{C7, N7}
3. Uiso/Uaniso restraints and constraints
Uanis(C7) = Uanis(N7)
4. Others
 Fixed Sof: N7(0.16666) C7(0.16666)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.50295(2) 0.1250 0.1250 0.0126(2) Uani 1 2 d S T P . .
Cu1 Cu 0.55960(3) 0.19040(3) 0.05960(3) 0.0154(3) Uani 1 3 d S T P . .
Cu2 Cu 0.55865(3) 0.05865(3) 0.05865(3) 0.0295(4) Uani 1 3 d S T P . .
P1 P 0.50711(4) 0.24289(4) 0.00711(4) 0.0093(4) Uani 1 3 d S T P . .
N7 N 0.5131(2) 0.0131(2) 0.0131(2) 0.0241(16) Uani 0.5 3 d S T P . .
C1 C 0.44601(18) 0.15460(17) -0.02300(17) 0.0170(9) Uani 1 1 d . . . . .
H1 H 0.4774 0.1354 -0.0146 0.020 Uiso 1 1 calc R . . . .
C2 C 0.44479(16) 0.21042(17) -0.01597(16) 0.0115(8) Uani 1 1 d . . . . .
C3 C 0.39707(18) 0.23868(18) -0.02744(18) 0.0177(9) Uani 1 1 d . . . . .
H3 H 0.3954 0.2760 -0.0220 0.021 Uiso 1 1 calc R . . . .
C4 C 0.3539(2) 0.1558(2) -0.05478(19) 0.0268(11) Uani 1 1 d . . . . .
H4 H 0.3238 0.1376 -0.0683 0.032 Uiso 1 1 calc R . . . .
C5 C 0.4009(2) 0.1271(2) -0.0425(2) 0.0278(12) Uani 1 1 d . . . . .
H5 H 0.4021 0.0897 -0.0472 0.033 Uiso 1 1 calc R . . . .
C6 C 0.35191(18) 0.2109(2) -0.04702(19) 0.0238(10) Uani 1 1 d . . . . .
H6 H 0.3202 0.2298 -0.0549 0.029 Uiso 1 1 calc R . . . .
C7 C 0.5131(2) 0.0131(2) 0.0131(2) 0.0241(16) Uani 0.5 3 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.6731(5) 4 ?
I1 Cu1 2.6731(5) . ?
I1 Cu2 2.6894(6) . ?
I1 Cu2 2.6894(6) 4 ?
Cu1 I1 2.6731(5) 33_554 ?
Cu1 I1 2.6731(5) 42 ?
Cu1 P1 2.241(2) . ?
Cu2 I1 2.6894(6) 33_554 ?
Cu2 I1 2.6894(6) 41_545 ?
Cu2 N7 1.943(9) . ?
P1 C2 1.823(4) . ?
P1 C2 1.823(4) 42 ?
P1 C2 1.823(4) 36_554 ?
N7 N7 1.121(17) 49_655 ?
N7 C7 1.121(17) 49_655 ?
C1 C2 1.387(6) . ?
C1 C5 1.389(7) . ?
C2 C3 1.396(6) . ?
C3 C6 1.393(7) . ?
C4 C5 1.389(8) . ?
C4 C6 1.373(8) . ?

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 117.02(4) 4 . ?
Cu1 I1 Cu2 74.535(19) 4 . ?
Cu1 I1 Cu2 74.536(19) . 4 ?
Cu1 I1 Cu2 74.535(19) . . ?
Cu1 I1 Cu2 74.536(19) 4 4 ?
Cu2 I1 Cu2 118.61(6) . 4 ?
I1 Cu1 I1 105.45(3) 33_554 . ?
I1 Cu1 I1 105.45(3) 42 . ?
I1 Cu1 I1 105.45(3) 42 33_554 ?
P1 Cu1 I1 113.25(2) . 33_554 ?
P1 Cu1 I1 113.25(2) . . ?
P1 Cu1 I1 113.25(2) . 42 ?
I1 Cu2 I1 104.54(3) 41_545 33_554 ?
I1 Cu2 I1 104.54(3) 41_545 . ?
I1 Cu2 I1 104.54(3) 33_554 . ?
N7 Cu2 I1 114.04(3) . . ?
N7 Cu2 I1 114.04(3) . 41_545 ?
N7 Cu2 I1 114.04(3) . 33_554 ?
C2 P1 Cu1 114.40(13) 36_554 . ?
C2 P1 Cu1 114.40(13) 42 . ?
C2 P1 Cu1 114.40(13) . . ?
C2 P1 C2 104.13(16) . 42 ?
C2 P1 C2 104.12(16) . 36_554 ?
C2 P1 C2 104.13(16) 42 36_554 ?
N7 N7 Cu2 180.0(16) 49_655 . ?
C7 N7 Cu2 180.0(16) 49_655 . ?
C7 N7 N7 0.0 49_655 49_655 ?
C2 C1 C5 120.7(4) . . ?
C1 C2 P1 117.1(3) . . ?
C1 C2 C3 119.2(4) . . ?
C3 C2 P1 123.6(3) . . ?
C6 C3 C2 119.9(4) . . ?
C6 C4 C5 120.2(4) . . ?
C1 C5 C4 119.6(5) . . ?
C4 C6 C3 120.4(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
Cu1 P1 C2 C1 -30.0(3) . . . . ?
Cu1 P1 C2 C3 150.9(3) . . . . ?
P1 C2 C3 C6 177.4(3) . . . . ?
C1 C2 C3 C6 -1.6(6) . . . . ?
C2 P1 C2 C1 -155.6(3) 42 . . . ?
C2 P1 C2 C1 95.5(4) 36_554 . . . ?
C2 P1 C2 C3 -83.5(3) 36_554 . . . ?
C2 P1 C2 C3 25.3(4) 42 . . . ?
C2 C1 C5 C4 -0.3(7) . . . . ?
C2 C3 C6 C4 0.4(7) . . . . ?
C5 C1 C2 P1 -177.5(4) . . . . ?
C5 C1 C2 C3 1.6(6) . . . . ?
C5 C4 C6 C3 0.8(7) . . . . ?
C6 C4 C5 C1 -0.9(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.125 0.125 0.125 85.9 10.2 ?
2 0.125 0.625 0.625 85.9 10.2 ?
3 0.375 0.375 0.875 85.9 14.9 ?
4 0.375 0.875 0.375 85.9 14.9 ?
5 0.625 0.125 0.625 85.9 10.2 ?
6 0.625 0.625 0.125 85.9 10.2 ?
7 0.875 0.375 0.375 85.9 14.9 ?
8 0.875 0.875 0.875 85.9 14.9 ?

_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 2.336
_oxdiff_exptl_absorpt_empirical_full_min 0.745
# start Validation Reply Form
_vrf_PLAT430_1                   
;
PROBLEM: Short Inter D...A Contact  N7       ..N7       .       1.12 Ang.  
RESPONSE: The short distance is due to the disordered CN group.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1a
_database_code_depnum_ccdc_archive 'CCDC 2132839'
loop_
_audit_author_name
_audit_author_address
'Zheng Xiang-Jun'
;Beijing Normal University
China
;
_audit_update_record             
;
2022-01-06 deposited with the CCDC.	2022-02-09 downloaded from the CCDC.
;
_audit_creation_date             2022-01-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.12(C592.02 H480 Cu64 I48 N16.02 P32)'
_chemical_formula_sum            'C74 H60 Cu8 I6 N2 P4'
_chemical_formula_weight         2370.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N P Cu I'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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      cubic
_space_group_IT_number           227
_space_group_name_H-M_alt        'F d -3 m'
_space_group_name_Hall           '-F 4vw 2vw 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x+1/4, z+1/4'
'-x+1/4, -y+1/4, z'
'y+1/4, -x, z+1/4'
'x+1/4, -z, y+1/4'
'x, -y+1/4, -z+1/4'
'x+1/4, z+1/4, -y'
'z+1/4, y+1/4, -x'
'-x+1/4, y, -z+1/4'
'-z, y+1/4, x+1/4'
'z, x, y'
'y, z, x'
'-y+1/4, -z+1/4, x'
'z, -x+1/4, -y+1/4'
'-y+1/4, z, -x+1/4'
'-z+1/4, -x+1/4, y'
'-z+1/4, x, -y+1/4'
'y, -z+1/4, -x+1/4'
'y+1/4, x+1/4, -z'
'-y, -x, -z'
'-x, z+1/4, y+1/4'
'-x, -z, -y'
'z+1/4, -y, x+1/4'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-y, x+3/4, z+3/4'
'-x+1/4, -y+3/4, z+1/2'
'y+1/4, -x+1/2, z+3/4'
'x+1/4, -z+1/2, y+3/4'
'x, -y+3/4, -z+3/4'
'x+1/4, z+3/4, -y+1/2'
'z+1/4, y+3/4, -x+1/2'
'-x+1/4, y+1/2, -z+3/4'
'-z, y+3/4, x+3/4'
'z, x+1/2, y+1/2'
'y, z+1/2, x+1/2'
'-y+1/4, -z+3/4, x+1/2'
'z, -x+3/4, -y+3/4'
'-y+1/4, z+1/2, -x+3/4'
'-z+1/4, -x+3/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, -z+3/4, -x+3/4'
'y+1/4, x+3/4, -z+1/2'
'-y, -x+1/2, -z+1/2'
'-x, z+3/4, y+3/4'
'-x, -z+1/2, -y+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-y+1/2, x+1/4, z+3/4'
'-x+3/4, -y+1/4, z+1/2'
'y+3/4, -x, z+3/4'
'x+3/4, -z, y+3/4'
'x+1/2, -y+1/4, -z+3/4'
'x+3/4, z+1/4, -y+1/2'
'z+3/4, y+1/4, -x+1/2'
'-x+3/4, y, -z+3/4'
'-z+1/2, y+1/4, x+3/4'
'z+1/2, x, y+1/2'
'y+1/2, z, x+1/2'
'-y+3/4, -z+1/4, x+1/2'
'z+1/2, -x+1/4, -y+3/4'
'-y+3/4, z, -x+3/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+3/4, x, -y+3/4'
'y+1/2, -z+1/4, -x+3/4'
'y+3/4, x+1/4, -z+1/2'
'-y+1/2, -x, -z+1/2'
'-x+1/2, z+1/4, y+3/4'
'-x+1/2, -z, -y+1/2'
'z+3/4, -y, x+3/4'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-y+1/2, x+3/4, z+1/4'
'-x+3/4, -y+3/4, z'
'y+3/4, -x+1/2, z+1/4'
'x+3/4, -z+1/2, y+1/4'
'x+1/2, -y+3/4, -z+1/4'
'x+3/4, z+3/4, -y'
'z+3/4, y+3/4, -x'
'-x+3/4, y+1/2, -z+1/4'
'-z+1/2, y+3/4, x+1/4'
'z+1/2, x+1/2, y'
'y+1/2, z+1/2, x'
'-y+3/4, -z+3/4, x'
'z+1/2, -x+3/4, -y+1/4'
'-y+3/4, z+1/2, -x+1/4'
'-z+3/4, -x+3/4, y'
'-z+3/4, x+1/2, -y+1/4'
'y+1/2, -z+3/4, -x+1/4'
'y+3/4, x+3/4, -z'
'-y+1/2, -x+1/2, -z'
'-x+1/2, z+3/4, y+1/4'
'-x+1/2, -z+1/2, -y'
'z+3/4, -y+1/2, x+1/4'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'y, -x-1/4, -z-1/4'
'x-1/4, y-1/4, -z'
'-y-1/4, x, -z-1/4'
'-x-1/4, z, -y-1/4'
'-x, y-1/4, z-1/4'
'-x-1/4, -z-1/4, y'
'-z-1/4, -y-1/4, x'
'x-1/4, -y, z-1/4'
'z, -y-1/4, -x-1/4'
'-z, -x, -y'
'-y, -z, -x'
'y-1/4, z-1/4, -x'
'-z, x-1/4, y-1/4'
'y-1/4, -z, x-1/4'
'z-1/4, x-1/4, -y'
'z-1/4, -x, y-1/4'
'-y, z-1/4, x-1/4'
'-y-1/4, -x-1/4, z'
'y, x, z'
'x, -z-1/4, -y-1/4'
'x, z, y'
'-z-1/4, y, -x-1/4'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'y, -x+1/4, -z+1/4'
'x-1/4, y+1/4, -z+1/2'
'-y-1/4, x+1/2, -z+1/4'
'-x-1/4, z+1/2, -y+1/4'
'-x, y+1/4, z+1/4'
'-x-1/4, -z+1/4, y+1/2'
'-z-1/4, -y+1/4, x+1/2'
'x-1/4, -y+1/2, z+1/4'
'z, -y+1/4, -x+1/4'
'-z, -x+1/2, -y+1/2'
'-y, -z+1/2, -x+1/2'
'y-1/4, z+1/4, -x+1/2'
'-z, x+1/4, y+1/4'
'y-1/4, -z+1/2, x+1/4'
'z-1/4, x+1/4, -y+1/2'
'z-1/4, -x+1/2, y+1/4'
'-y, z+1/4, x+1/4'
'-y-1/4, -x+1/4, z+1/2'
'y, x+1/2, z+1/2'
'x, -z+1/4, -y+1/4'
'x, z+1/2, y+1/2'
'-z-1/4, y+1/2, -x+1/4'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'y+1/2, -x-1/4, -z+1/4'
'x+1/4, y-1/4, -z+1/2'
'-y+1/4, x, -z+1/4'
'-x+1/4, z, -y+1/4'
'-x+1/2, y-1/4, z+1/4'
'-x+1/4, -z-1/4, y+1/2'
'-z+1/4, -y-1/4, x+1/2'
'x+1/4, -y, z+1/4'
'z+1/2, -y-1/4, -x+1/4'
'-z+1/2, -x, -y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/4, z-1/4, -x+1/2'
'-z+1/2, x-1/4, y+1/4'
'y+1/4, -z, x+1/4'
'z+1/4, x-1/4, -y+1/2'
'z+1/4, -x, y+1/4'
'-y+1/2, z-1/4, x+1/4'
'-y+1/4, -x-1/4, z+1/2'
'y+1/2, x, z+1/2'
'x+1/2, -z-1/4, -y+1/4'
'x+1/2, z, y+1/2'
'-z+1/4, y, -x+1/4'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'y+1/2, -x+1/4, -z-1/4'
'x+1/4, y+1/4, -z'
'-y+1/4, x+1/2, -z-1/4'
'-x+1/4, z+1/2, -y-1/4'
'-x+1/2, y+1/4, z-1/4'
'-x+1/4, -z+1/4, y'
'-z+1/4, -y+1/4, x'
'x+1/4, -y+1/2, z-1/4'
'z+1/2, -y+1/4, -x-1/4'
'-z+1/2, -x+1/2, -y'
'-y+1/2, -z+1/2, -x'
'y+1/4, z+1/4, -x'
'-z+1/2, x+1/4, y-1/4'
'y+1/4, -z+1/2, x-1/4'
'z+1/4, x+1/4, -y'
'z+1/4, -x+1/2, y-1/4'
'-y+1/2, z+1/4, x-1/4'
'-y+1/4, -x+1/4, z'
'y+1/2, x+1/2, z'
'x+1/2, -z+1/4, -y-1/4'
'x+1/2, z+1/2, y'
'-z+1/4, y+1/2, -x-1/4'
'z+1/2, y+1/2, x'

_cell_length_a                   24.91275(9)
_cell_length_b                   24.91275(9)
_cell_length_c                   24.91275(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15461.98(17)
_cell_formula_units_Z            8.00064
_cell_measurement_reflns_used    25330
_cell_measurement_temperature    272.5(5)
_cell_measurement_theta_max      76.3110
_cell_measurement_theta_min      3.6220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    22.275
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    2.037
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9024
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1138
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            44589
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.453
_diffrn_reflns_theta_min         5.891
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      272.5(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     83.00 128.00   0.50    0.17    --  104.75  82.00 -43.00   90
  2  ω     94.00 177.00   0.50    0.17    --  104.75  45.00 -90.00  166
  3  ω     95.00 173.00   0.50    0.17    --  104.75  30.00-120.00  156
  4  ω     94.00 157.00   0.50    0.17    --  104.75  45.00-180.00  126
  5  ω     22.00 117.00   0.50    0.05    --   47.03  82.00 -43.00  190
  6  ω    -23.00  26.00   0.50    0.05    --  -47.03  19.00 -30.00   98
  7  ω    -69.00 -44.00   0.50    0.17    -- -102.00  61.00 150.00   50
  8  ω    -64.00 -33.00   0.50    0.17    -- -102.00  61.00  60.00   62
  9  ω    -61.00 -29.00   0.50    0.17    -- -102.00  61.00  30.00   64
 10  ω    -97.00 -29.00   0.50    0.17    -- -102.00  77.00 -90.00  136
 11  ω    -93.00 -59.00   0.50    0.17    -- -102.00  82.00 -43.00   68
 12  ω    -95.00 -30.00   0.50    0.17    -- -102.00 125.00 -90.00  130
 13  ω   -111.00 -53.00   0.50    0.17    -- -102.00 125.00  60.00  116
 14  ω    -39.00   6.00   0.50    0.05    --  -47.03  82.00 -43.00   90
 15  ω   -171.00 -92.00   0.50    0.17    -- -102.00 -15.00  30.00  158
 16  ω   -167.00 -77.00   0.50    0.17    -- -102.00 -82.00-165.00  180
 17  ω   -113.00 -22.00   0.50    0.05    --  -47.03 -82.00-165.00  182
 18  ω   -105.00 -79.00   0.50    0.05    --  -47.03-125.00 -90.00   52
 19  ω   -172.00-132.00   0.50    0.17    -- -102.00 -15.00  90.00   80
 20  ω   -121.00 -88.00   0.50    0.17    -- -102.00 -15.00  90.00   66
 21  ω      0.00  69.00   0.50    0.05    --   47.03 -82.00-165.00  138
 22  ω     17.00  94.00   0.50    0.05    --   47.03-125.00-150.00  154
 23  ω     36.00 115.00   0.50    0.17    --  104.75-125.00-180.00  158
 24  ω     41.00  82.00   0.50    0.17    --  104.75 -82.00-165.00   82
 25  ω     78.00 115.00   0.50    0.17    --  104.75-125.00 -90.00   74
 26  ω     39.00 103.00   0.50    0.17    --  104.75 -94.00 -60.00  128
 27  ω     71.00 108.00   0.50    0.17    --  104.75-125.00  30.00   74
 28  ω     38.00  94.00   0.50    0.17    --  104.75 -94.00  30.00  112
 29  ω     78.00 107.00   0.50    0.17    --  104.75 -77.00 120.00   58
 30  ω     48.00  73.00   0.50    0.17    --  104.75 -77.00 120.00   50
 31  ω     36.00  70.00   0.50    0.17    --  104.75 -61.00  30.00   68
 32  ω    -12.00  26.00   0.50    0.05    --   47.03 -19.00   0.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0434794000
_diffrn_orient_matrix_UB_12      0.0419154000
_diffrn_orient_matrix_UB_13      -0.0132443000
_diffrn_orient_matrix_UB_21      0.0300207000
_diffrn_orient_matrix_UB_22      0.0146902000
_diffrn_orient_matrix_UB_23      -0.0520291000
_diffrn_orient_matrix_UB_31      -0.0321341000
_diffrn_orient_matrix_UB_32      -0.0430204000
_diffrn_orient_matrix_UB_33      -0.0306862000
_diffrn_oxdiff_digest_frames     
;
0168f04d23928934ab582d1e27f6e79a2e0008834b2
;
_diffrn_oxdiff_digest_hkl        
;
01305ac118754712be4f1aa5a7ae7ef5782edb
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                766
_reflns_number_total             821
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.868
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         821
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      1.123
_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)+(0.0394P)²+450.4082P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1080
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{C7, N7}
3. Uiso/Uaniso restraints and constraints
Uanis(C7) = Uanis(N7)
4. Others
 Fixed Sof: N7(0.08343) C7(0.08343) C1(0.5) C2(0.5) C3(0.5) C4(0.5) C5(0.5)
 H5(0.5) C6(0.5) H6(0.5)
5.a Riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5)
5.b Aromatic/amide H refined with riding coordinates:
 C6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.50372(3) 0.1250 0.1250 0.0315(2) Uani 1 4 d S T P A .
Cu1 Cu 0.55983(5) 0.19017(5) 0.05983(5) 0.0437(5) Uani 1 6 d S T P . .
Cu2 Cu 0.55785(6) 0.05785(6) 0.05785(6) 0.0689(8) Uani 1 6 d S T P . .
P1 P 0.50774(7) 0.24226(7) 0.00774(7) 0.0288(7) Uani 1 6 d S T P . .
N7 N 0.5095(3) 0.0095(3) 0.0095(3) 0.046(5) Uani 0.5006 6 d S T P A 1
C7 C 0.5095(3) 0.0095(3) 0.0095(3) 0.046(5) Uani 0.5006 6 d S T P A 2
C1 C 0.4494(5) 0.1547(5) -0.0252(5) 0.048(3) Uani 0.5 1 d . . . . .
H1 H 0.4895 0.1457 -0.0104 0.058 Uiso 1 2 d RS T P . .
C2 C 0.4468(4) 0.2097(4) -0.0157(4) 0.033(2) Uani 0.5 1 d . . . . .
C3 C 0.3986(5) 0.2367(6) -0.0251(5) 0.051(3) Uani 0.5 1 d . . . . .
H3 H 0.3975 0.2695 -0.0196 0.062 Uiso 1 2 d RS T P . .
C4 C 0.3574(7) 0.1556(8) -0.0547(6) 0.073(5) Uani 0.5 1 d . . . . .
H4 H 0.3247 0.1323 -0.0747 0.088 Uiso 1 2 d RS T P . .
C5 C 0.4054(8) 0.1283(6) -0.0454(6) 0.072(5) Uani 0.5 1 d . . . . .
H5 H 0.3897 0.0965 -0.0441 0.086 Uiso 0.5 1 d R . . . .
C6 C 0.3546(6) 0.2110(8) -0.0448(7) 0.070(4) Uani 0.5 1 d . . . . .
H6 H 0.3231 0.2299 -0.0516 0.084 Uiso 0.5 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.6880(9) . ?
I1 Cu1 2.6880(9) 124_645 ?
I1 Cu2 2.7233(12) 146_565 ?
I1 Cu2 2.7232(12) . ?
Cu1 I1 2.6880(9) 146_565 ?
Cu1 I1 2.6880(9) 128_654 ?
Cu1 P1 2.248(4) . ?
Cu2 I1 2.7232(12) 128_654 ?
Cu2 I1 2.7232(12) 124_645 ?
Cu2 N7 2.085(15) . ?
Cu2 C7 2.085(15) . ?
P1 C2 1.818(10) 86 ?
P1 C2 1.818(10) 61_554 ?
P1 C2 1.818(10) . ?
P1 C2 1.818(10) 141 ?
P1 C2 1.818(10) 168_554 ?
P1 C2 1.818(10) 115_665 ?
N7 N7 0.82(3) 97_655 ?
C7 C7 0.82(3) 97_655 ?
C1 C1 0.89(2) 168_554 ?
C1 C2 1.764(15) 168_554 ?
C1 C2 1.391(15) . ?
C1 C5 1.85(2) 168_554 ?
C1 C5 1.37(2) . ?
C2 C1 1.764(15) 168_554 ?
C2 C2 1.32(2) 168_554 ?
C2 C2 1.97(2) 141 ?
C2 C3 1.397(16) . ?
C3 C3 1.35(3) 141 ?
C3 C6 1.362(18) . ?
C4 C4 1.86(3) 167 ?
C4 C5 1.39(2) . ?
C4 C6 1.40(2) . ?
C5 C1 1.85(2) 168_554 ?
C5 C5 1.73(4) 168_554 ?

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 117.33(8) . 124_645 ?
Cu1 I1 Cu2 75.08(3) 124_645 146_565 ?
Cu1 I1 Cu2 75.08(3) . 146_565 ?
Cu1 I1 Cu2 75.08(3) . . ?
Cu1 I1 Cu2 75.08(3) 124_645 . ?
Cu2 I1 Cu2 120.65(11) . 146_565 ?
I1 Cu1 I1 105.27(5) 128_654 . ?
I1 Cu1 I1 105.27(5) 146_565 . ?
I1 Cu1 I1 105.27(5) 146_565 128_654 ?
P1 Cu1 I1 113.40(4) . 128_654 ?
P1 Cu1 I1 113.40(4) . 146_565 ?
P1 Cu1 I1 113.40(4) . . ?
I1 Cu2 I1 103.35(6) 124_645 . ?
I1 Cu2 I1 103.35(6) 128_654 . ?
I1 Cu2 I1 103.35(6) 128_654 124_645 ?
N7 Cu2 I1 115.06(5) . 128_654 ?
N7 Cu2 I1 115.06(5) . 124_645 ?
N7 Cu2 I1 115.06(5) . . ?
C7 Cu2 I1 115.06(5) . 124_645 ?
C7 Cu2 I1 115.06(5) . . ?
C7 Cu2 I1 115.06(5) . 128_654 ?
C2 P1 Cu1 114.2(3) . . ?
C2 P1 Cu1 114.2(3) 61_554 . ?
C2 P1 Cu1 114.2(3) 86 . ?
C2 P1 Cu1 114.2(3) 168_554 . ?
C2 P1 Cu1 114.2(3) 115_665 . ?
C2 P1 Cu1 114.2(3) 141 . ?
C2 P1 C2 65.8(6) . 141 ?
C2 P1 C2 129.9(7) 141 61_554 ?
C2 P1 C2 104.3(4) . 86 ?
C2 P1 C2 104.3(4) 168_554 141 ?
C2 P1 C2 129.9(7) . 115_665 ?
C2 P1 C2 104.3(4) 115_665 141 ?
C2 P1 C2 104.3(4) 86 61_554 ?
C2 P1 C2 42.5(6) 86 141 ?
C2 P1 C2 42.5(6) . 168_554 ?
C2 P1 C2 104.3(4) . 61_554 ?
C2 P1 C2 104.3(4) 168_554 115_665 ?
C2 P1 C2 65.8(6) 168_554 61_554 ?
C2 P1 C2 65.8(6) 115_665 86 ?
C2 P1 C2 42.5(6) 115_665 61_554 ?
C2 P1 C2 129.9(7) 168_554 86 ?
N7 N7 Cu2 180(3) 97_655 . ?
C7 C7 Cu2 180(3) 97_655 . ?
C1 C1 C2 51.2(5) 168_554 168_554 ?
C1 C1 C2 98.8(6) 168_554 . ?
C1 C1 C5 44.9(6) 168_554 168_554 ?
C1 C1 C5 107.8(9) 168_554 . ?
C2 C1 C2 47.6(8) . 168_554 ?
C2 C1 C5 120.7(10) . 168_554 ?
C2 C1 C5 82.7(7) 168_554 168_554 ?
C5 C1 C2 119.8(13) . . ?
C5 C1 C2 128.3(12) . 168_554 ?
C5 C1 C5 62.8(12) . 168_554 ?
P1 C2 C2 57.1(3) . 141 ?
C1 C2 P1 100.1(6) 168_554 . ?
C1 C2 P1 117.1(9) . . ?
C1 C2 C1 30.0(8) . 168_554 ?
C1 C2 C2 153.7(5) 168_554 141 ?
C1 C2 C2 144.7(6) . 141 ?
C1 C2 C3 119.1(11) . . ?
C2 C2 P1 68.7(3) 168_554 . ?
C2 C2 C1 51.2(5) 168_554 168_554 ?
C2 C2 C1 81.2(6) 168_554 . ?
C2 C2 C2 120.003(2) 168_554 141 ?
C2 C2 C3 119.4(7) 168_554 . ?
C3 C2 P1 123.8(9) . . ?
C3 C2 C1 129.2(10) . 168_554 ?
C3 C2 C2 77.1(7) . 141 ?
C3 C3 C2 102.9(7) 141 . ?
C3 C3 C6 126.0(10) 141 . ?
C6 C3 C2 121.7(14) . . ?
C5 C4 C4 136.3(9) . 167 ?
C5 C4 C6 119.5(13) . . ?
C6 C4 C4 95.1(9) . 167 ?
C1 C5 C1 27.3(8) . 168_554 ?
C1 C5 C4 120.7(13) . . ?
C1 C5 C5 72.2(9) . 168_554 ?
C4 C5 C1 127.9(13) . 168_554 ?
C4 C5 C5 119.3(10) . 168_554 ?
C5 C5 C1 44.9(6) 168_554 168_554 ?
C3 C6 C4 119.0(15) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.125 0.125 0.125 96.3 55.6 ?
2 -0.125 0.375 0.375 96.3 48.2 ?
3 0.125 0.625 0.625 96.3 55.6 ?
4 -0.125 0.875 0.875 96.3 48.2 ?
5 0.375 0.375 0.875 96.3 48.2 ?
6 0.375 0.875 0.375 96.3 48.2 ?
7 0.625 0.125 0.625 96.3 55.6 ?
8 0.625 0.625 0.125 96.3 55.6 ?

_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 1.228
_oxdiff_exptl_absorpt_empirical_full_min 0.875
