# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2236271'
loop_
_audit_author_name
_audit_author_address
'Shuigen Zhou'
;Key Laboratory of Luminescence Analysis and Molecular Sensing (Southwest University)
China
;
_audit_update_record             
;
2023-01-15 deposited with the CCDC.	2023-04-24 downloaded from the CCDC.
;
_audit_creation_date             2022-04-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(Cl6 Cu4), 3(H2 O2 P), 2(C6 H10 N2)'
_chemical_formula_sum            'C12 H26 Cl3 Cu2 N4 O6 P3'
_chemical_formula_weight         648.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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      orthorhombic
_space_group_IT_number           68
_space_group_name_H-M_alt        'C c c e'
_space_group_name_Hall           '-C 2b 2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1, -y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x, -y, z-1/2'
'-x-1/2, y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x, y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
'-x, y+1/2, z-1/2'

_cell_length_a                   13.6165(6)
_cell_length_b                   25.2859(10)
_cell_length_c                   13.6152(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4687.8(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.99
_shelx_estimated_absorpt_T_max   0.795
_shelx_estimated_absorpt_T_min   0.762
_exptl_absorpt_coefficient_mu    2.398
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1095 before and 0.0535 after correction.
The Ratio of minimum to maximum transmission is 0.6359.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21079
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_min         2.992
_diffrn_ambient_temperature      173.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON 100'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   TXS
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_type              'Rotaing Anode'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2415
_reflns_number_total             2696
_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       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX3 V2019.11-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2696
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0271
_refine_ls_restrained_S_all      1.032
_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)+(0.0232P)²+10.2149P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0645
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C5(H5), C6(H6)
2.b Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), N2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   mixed
_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
Cu1 Cu 0.92302(2) 0.28440(2) 0.32820(2) 0.03560(9) Uani 1 1 d . . . . .
Cl1 Cl 0.78883(5) 0.250000 0.250000 0.03118(16) Uani 1 2 d S T P . .
Cl2 Cl 1.000000 0.250000 0.46297(5) 0.03398(17) Uani 1 2 d S T P . .
Cl3 Cl 1.000000 0.35697(3) 0.250000 0.02611(14) Uani 1 2 d S T P . .
P1 P 0.76637(4) 0.33040(2) 0.51332(4) 0.02517(12) Uani 1 1 d . . . . .
H1D H 0.8159(18) 0.2976(10) 0.5690(17) 0.036(6) Uiso 1 1 d . . . . .
H1E H 0.702(2) 0.2992(11) 0.4685(19) 0.047(7) Uiso 1 1 d . . . . .
O1 O 0.83656(10) 0.35191(6) 0.43780(10) 0.0286(3) Uani 1 1 d . . . . .
O2 O 0.71377(11) 0.37010(6) 0.57641(10) 0.0306(3) Uani 1 1 d . . . . .
P2 P 0.500000 0.32598(3) 0.250000 0.02674(16) Uani 1 2 d S T P . .
H2 H 0.4389(17) 0.2936(10) 0.3017(18) 0.035(7) Uiso 1 1 d . . . . .
O3 O 0.56140(12) 0.35693(7) 0.32082(11) 0.0373(4) Uani 1 1 d . . . . .
N1 N 0.74941(13) 0.38811(6) 0.26933(11) 0.0248(3) Uani 1 1 d . . . . .
H1A H 0.769800 0.376782 0.209253 0.030 Uiso 1 1 calc R U . . .
H1B H 0.687569 0.376002 0.280997 0.030 Uiso 1 1 calc R U . . .
H1C H 0.790824 0.375562 0.316329 0.030 Uiso 1 1 calc R U . . .
C1 C 0.83703(17) 0.47253(9) 0.2728(2) 0.0429(6) Uani 1 1 d . . . . .
H1 H 0.897253 0.453573 0.273819 0.051 Uiso 1 1 calc R U . . .
C2 C 0.74949(15) 0.44566(8) 0.27158(13) 0.0236(4) Uani 1 1 d . . . . .
C3 C 0.66243(17) 0.47290(9) 0.2726(2) 0.0418(6) Uani 1 1 d . . . . .
H3 H 0.601879 0.454240 0.273264 0.050 Uiso 1 1 calc R U . . .
N2 N 0.52138(12) 0.38852(6) 0.50899(12) 0.0244(3) Uani 1 1 d . . . . .
H2A H 0.531016 0.375761 0.447237 0.029 Uiso 1 1 calc R U . . .
H2B H 0.466114 0.373866 0.534914 0.029 Uiso 1 1 calc R U . . .
H2C H 0.573917 0.380154 0.547262 0.029 Uiso 1 1 calc R U . . .
C4 C 0.51028(15) 0.44592(8) 0.50505(14) 0.0237(4) Uani 1 1 d . . . . .
C5 C 0.42175(17) 0.46753(9) 0.4782(2) 0.0414(6) Uani 1 1 d . . . . .
H5 H 0.367713 0.445201 0.463098 0.050 Uiso 1 1 calc R U . . .
C6 C 0.41140(17) 0.52194(9) 0.4733(2) 0.0402(6) Uani 1 1 d . . . . .
H6 H 0.350192 0.537012 0.454857 0.048 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
Cu1 Cu1 2.7241(6) 6_655 ?
Cu1 Cu1 2.9882(6) 3_755 ?
Cu1 Cu1 2.7497(6) 8_455 ?
Cu1 Cl1 2.2867(6) . ?
Cu1 Cl2 2.2852(6) . ?
Cu1 Cl3 2.3663(6) . ?
P1 H1D 1.31(2) . ?
P1 H1E 1.32(3) . ?
P1 O1 1.5054(14) . ?
P1 O2 1.5027(14) . ?
P2 H2 1.36(2) . ?
P2 O3 1.4971(16) . ?
P2 O3 1.4971(16) 3_655 ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
N1 C2 1.456(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.372(3) . ?
C1 C3 1.380(3) 2_665 ?
C2 C3 1.371(3) . ?
C3 H3 0.9500 . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
N2 C4 1.460(2) . ?
C4 C5 1.373(3) . ?
C4 C6 1.373(3) 9_666 ?
C5 H5 0.9500 . ?
C5 C6 1.385(3) . ?
C6 H6 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 Cu1 Cu1 56.504(11) 8_455 3_755 ?
Cu1 Cu1 Cu1 57.326(12) 6_655 3_755 ?
Cu1 Cu1 Cu1 66.172(12) 6_655 8_455 ?
Cl1 Cu1 Cu1 103.224(17) . 3_755 ?
Cl1 Cu1 Cu1 111.839(17) . 6_655 ?
Cl1 Cu1 Cu1 53.040(13) . 8_455 ?
Cl1 Cu1 Cl3 116.066(12) . . ?
Cl2 Cu1 Cu1 53.413(13) . 6_655 ?
Cl2 Cu1 Cu1 112.398(17) . 8_455 ?
Cl2 Cu1 Cu1 104.503(17) . 3_755 ?
Cl2 Cu1 Cl1 126.556(13) . . ?
Cl2 Cu1 Cl3 116.954(12) . . ?
Cl3 Cu1 Cu1 98.171(16) . 8_455 ?
Cl3 Cu1 Cu1 50.846(12) . 3_755 ?
Cl3 Cu1 Cu1 98.878(17) . 6_655 ?
Cu1 Cl1 Cu1 73.92(3) . 8_455 ?
Cu1 Cl2 Cu1 73.17(3) 6_655 . ?
Cu1 Cl3 Cu1 78.31(2) 3_755 . ?
H1D P1 H1E 103.1(15) . . ?
O1 P1 H1D 107.3(11) . . ?
O1 P1 H1E 108.6(11) . . ?
O2 P1 H1D 109.7(10) . . ?
O2 P1 H1E 110.4(12) . . ?
O2 P1 O1 116.86(9) . . ?
O3 P2 H2 108.8(10) . . ?
O3 P2 H2 107.8(10) 3_655 . ?
O3 P2 O3 116.96(14) . 3_655 ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C2 N1 H1A 109.5 . . ?
C2 N1 H1B 109.5 . . ?
C2 N1 H1C 109.5 . . ?
C2 C1 H1 120.0 . . ?
C2 C1 C3 120.0(2) . 2_665 ?
C3 C1 H1 120.0 2_665 . ?
C1 C2 N1 119.73(18) . . ?
C3 C2 N1 120.12(19) . . ?
C3 C2 C1 120.15(19) . . ?
C1 C3 H3 120.1 2_665 . ?
C2 C3 C1 119.8(2) . 2_665 ?
C2 C3 H3 120.1 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C4 N2 H2A 109.5 . . ?
C4 N2 H2B 109.5 . . ?
C4 N2 H2C 109.5 . . ?
C5 C4 N2 119.75(19) . . ?
C6 C4 N2 120.01(18) 9_666 . ?
C6 C4 C5 120.24(19) 9_666 . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.9(2) . . ?
C6 C5 H5 120.1 . . ?
C4 C6 C5 119.9(2) 9_666 . ?
C4 C6 H6 120.0 9_666 . ?
C5 C6 H6 120.0 . . ?

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
N1 C2 C3 C1 -178.7(2) . . . 2_665 ?
C1 C2 C3 C1 1.4(3) . . . 2_665 ?
C3 C1 C2 N1 178.5(2) 2_665 . . . ?
C3 C1 C2 C3 -1.6(3) 2_665 . . . ?
N2 C4 C5 C6 -179.2(2) . . . . ?
C4 C5 C6 C4 0.1(4) . . . 9_666 ?
C6 C4 C5 C6 -0.1(4) 9_666 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_230228lu_lgpz249134_0m
_database_code_depnum_ccdc_archive 'CCDC 2253788'
loop_
_audit_author_name
_audit_author_address
Zhou
; Southwest University
China
;
_audit_update_record             
;
2023-04-04 deposited with the CCDC.	2023-04-24 downloaded from the CCDC.
;
_audit_creation_date             2023-03-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(Cu4 I6), 3(O2 P), 2(C6 H10 N2)'
_chemical_formula_sum            'C12 H20 Cu2 I3 N4 O6 P3'
_chemical_formula_weight         917.01
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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      tetragonal
_space_group_IT_number           83
_space_group_name_H-M_alt        'P 4/m'
_space_group_name_Hall           '-P 4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'

_cell_length_a                   13.8592(5)
_cell_length_b                   13.8592(5)
_cell_length_c                   13.1579(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2527.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.59
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.572
_exptl_absorpt_correction_T_max  0.0289
_exptl_absorpt_correction_T_min  0.0076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1420 before and 0.1004 after correction.
The Ratio of minimum to maximum transmission is 0.2630.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.410
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19202
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.599
_diffrn_reflns_theta_min         2.134
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON 100'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   TXS
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_type              'Rotaing Anode'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2905
_reflns_number_total             3007
_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       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 V2022.10-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         4.695
_refine_diff_density_min         -4.076
_refine_diff_density_rms         0.494
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3007
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.1380
_refine_ls_R_factor_gt           0.1364
_refine_ls_restrained_S_all      1.105
_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)+(0.1043P)²+273.9444P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3418
_refine_ls_wR_factor_ref         0.3424
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Cu1 \\sim Cu1A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Cu2 \\sim Cu2A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C5 \\sim C6 \\sim C4 \\sim C6A \\sim C4A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C2 \\sim C1A \\sim C3 \\sim C3A \\sim C1: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
3. Others
 Sof(C1A)=Sof(H1AA)=Sof(C3A)=Sof(H3A)=1-FVAR(1)
 Sof(C3)=Sof(H3)=Sof(C1)=Sof(H1)=FVAR(1)
 Sof(C6A)=Sof(H6A)=Sof(C4A)=Sof(H4A)=1-FVAR(2)
 Sof(C6)=Sof(H6)=Sof(C4)=Sof(H4)=FVAR(2)
 Fixed Sof: Cu2(0.25) Cu1(0.25) Cu1A(0.25) Cu2A(0.25)
4.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C1A(H1AA), C4(H4), C3(H3), C3A(H3A), C1(H1), C6A(H6A), C4A(H4A)
4.b Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), N2(H2A,H2B,H2C)
;
_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
I3 I 0.76725(14) 0.01954(14) 0.500000 0.0330(5) Uani 1 2 d S T P . .
I2 I 0.51980(14) 0.26367(14) 0.500000 0.0330(5) Uani 1 2 d S T P . .
I4 I 1.000000 0.000000 0.2744(2) 0.0379(7) Uani 1 4 d S T P . .
I1 I 0.500000 0.500000 0.7124(2) 0.0387(7) Uani 1 4 d S T P . .
P2 P 0.500000 0.000000 0.3298(6) 0.0416(19) Uani 1 2 d S T P . .
P1 P 0.2719(4) 0.2267(4) 0.6823(6) 0.0457(15) Uani 1 1 d . . . . .
Cu2 Cu 0.931(8) 0.080(6) 0.441(6) 0.049(9) Uani 0.25 1 d . U P A 1
Cu1 Cu 0.433(3) 0.417(3) 0.553(4) 0.058(7) Uani 0.25 1 d . U P B 1
O3 O 0.5628(11) 0.0671(10) 0.2689(11) 0.034(3) Uani 1 1 d . . . . .
O1 O 0.3309(13) 0.2942(13) 0.7331(16) 0.053(5) Uani 1 1 d . . . . .
O2 O 0.2107(14) 0.1611(12) 0.7356(15) 0.050(4) Uani 1 1 d . . . . .
C5 C 0.2526(15) 0.9744(16) 0.1051(15) 0.032(3) Uani 1 1 d . U . . .
N1 N 0.4738(13) 0.7494(12) 0.2147(13) 0.031(3) Uani 1 1 d . . . . .
H1A H 0.465216 0.811467 0.235459 0.037 Uiso 1 1 calc R U . . .
H1B H 0.530750 0.726684 0.239377 0.037 Uiso 1 1 calc R U . . .
H1C H 0.424498 0.712316 0.238424 0.037 Uiso 1 1 calc R U . . .
C2 C 0.4751(16) 0.7459(16) 0.1042(17) 0.035(3) Uani 1 1 d . U . . .
N2 N 0.2513(13) 0.9744(13) 0.2150(13) 0.032(4) Uani 1 1 d . . . . .
H2A H 0.213050 0.925421 0.237545 0.038 Uiso 1 1 calc R U . . .
H2B H 0.227588 1.031654 0.237817 0.038 Uiso 1 1 calc R U . . .
H2C H 0.312311 0.965945 0.238914 0.038 Uiso 1 1 calc R U . . .
C6 C 0.323(2) 1.016(3) 0.046(2) 0.034(5) Uani 0.66(3) 1 d . U P C 1
H6 H 0.375758 1.046267 0.079838 0.041 Uiso 0.66(3) 1 calc R U P C 1
C1A C 0.552(3) 0.748(3) 0.054(3) 0.038(4) Uani 0.51(3) 1 d . U P D 2
H1AA H 0.611475 0.749295 0.089347 0.045 Uiso 0.51(3) 1 calc R U P D 2
C4 C 0.172(2) 0.931(2) 0.055(2) 0.034(5) Uani 0.66(3) 1 d . U P C 1
H4 H 0.120699 0.902630 0.092690 0.040 Uiso 0.66(3) 1 calc R U P C 1
C3 C 0.482(3) 0.826(3) 0.060(3) 0.037(4) Uani 0.49(3) 1 d . U P D 1
H3 H 0.486477 0.884004 0.097160 0.045 Uiso 0.49(3) 1 calc R U P D 1
C3A C 0.377(3) 0.741(3) 0.055(3) 0.036(4) Uani 0.51(3) 1 d . U P D 2
H3A H 0.319081 0.737692 0.093560 0.043 Uiso 0.51(3) 1 calc R U P D 2
C1 C 0.494(3) 0.667(3) 0.047(3) 0.037(4) Uani 0.49(3) 1 d . U P D 1
H1 H 0.507246 0.607737 0.080455 0.044 Uiso 0.49(3) 1 calc R U P D 1
C6A C 0.284(4) 1.058(5) 0.052(5) 0.031(5) Uani 0.34(3) 1 d . U P C 2
H6A H 0.305620 1.112805 0.088859 0.038 Uiso 0.34(3) 1 calc R U P C 2
C4A C 0.213(5) 0.888(5) 0.052(5) 0.032(5) Uani 0.34(3) 1 d . U P C 2
H4A H 0.187825 0.834888 0.088730 0.038 Uiso 0.34(3) 1 calc R U P C 2
Cu1A Cu 0.412(3) 0.395(3) 0.577(4) 0.062(8) Uani 0.25 1 d . U P B 2
Cu2A Cu 0.924(8) 0.094(7) 0.421(6) 0.051(10) Uani 0.25 1 d . 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
I3 Cu2 2.54(10) 6_556 ?
I3 Cu2 2.54(10) . ?
I3 Cu2 2.57(10) 8_646 ?
I3 Cu2 2.57(10) 3_645 ?
I3 Cu2A 2.55(10) 8_646 ?
I3 Cu2A 2.63(10) 6_556 ?
I3 Cu2A 2.63(10) . ?
I3 Cu2A 2.55(10) 3_645 ?
I2 Cu1 2.54(5) . ?
I2 Cu1 2.60(5) 3_655 ?
I2 Cu1 2.60(5) 8_656 ?
I2 Cu1 2.54(5) 6_556 ?
I2 Cu1A 2.58(5) 3_655 ?
I2 Cu1A 2.58(5) 8_656 ?
I2 Cu1A 2.56(5) . ?
I2 Cu1A 2.56(5) 6_556 ?
I4 Cu2 2.64(9) . ?
I4 Cu2 2.64(9) 3_645 ?
I4 Cu2 2.64(9) 4_665 ?
I4 Cu2 2.64(9) 2_755 ?
I4 Cu2A 2.55(10) 4_665 ?
I4 Cu2A 2.55(10) 2_755 ?
I4 Cu2A 2.55(10) . ?
I4 Cu2A 2.55(10) 3_645 ?
I1 Cu1 2.57(5) 3_655 ?
I1 Cu1 2.57(5) 4_565 ?
I1 Cu1 2.57(5) 2_665 ?
I1 Cu1 2.57(5) . ?
I1 Cu1A 2.60(5) 3_655 ?
I1 Cu1A 2.60(5) . ?
I1 Cu1A 2.60(5) 2_665 ?
I1 Cu1A 2.60(5) 4_565 ?
P2 O3 1.504(16) . ?
P2 O3 1.504(16) 2_655 ?
P1 O1 1.410(19) . ?
P1 O2 1.428(18) . ?
Cu2 Cu2 2.06(12) 3_645 ?
Cu2 Cu2 2.06(12) 4_665 ?
Cu2 Cu2 1.54(15) 6_556 ?
Cu2 Cu2 2.92(17) 2_755 ?
Cu2 Cu2 2.57(11) 7_666 ?
Cu2 Cu2 2.57(11) 8_646 ?
Cu1 Cu1 2.96(5) 2_665 ?
Cu1 Cu1 1.39(10) 6_556 ?
Cu1 Cu1 2.52(6) 8_656 ?
Cu1 Cu1 2.52(6) 7_566 ?
Cu1 Cu1 2.09(4) 4_565 ?
Cu1 Cu1 2.09(4) 3_655 ?
C5 N2 1.45(3) . ?
C5 C6 1.38(4) . ?
C5 C4 1.43(4) . ?
C5 C6A 1.42(7) . ?
C5 C4A 1.49(7) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
N1 C2 1.46(3) . ?
C2 C1A 1.25(5) . ?
C2 C3 1.25(5) . ?
C2 C3A 1.51(5) . ?
C2 C1 1.36(5) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
C6 C6 1.21(6) 6 ?
C6 H6 0.9500 . ?
C1A C1A 1.43(8) 6 ?
C1A H1AA 0.9500 . ?
C4 C4 1.45(6) 6 ?
C4 H4 0.9500 . ?
C3 C3 1.57(9) 6 ?
C3 H3 0.9500 . ?
C3A C3A 1.45(8) 6 ?
C3A H3A 0.9500 . ?
C1 C1 1.22(9) 6 ?
C1 H1 0.9500 . ?
C6A C6A 1.38(12) 6 ?
C6A H6A 0.9500 . ?
C4A C4A 1.36(12) 6 ?
C4A H4A 0.9500 . ?
Cu1A Cu1A 2.02(9) 6_556 ?
Cu1A Cu1A 2.68(5) 4_565 ?
Cu1A Cu1A 2.68(5) 3_655 ?
Cu2A Cu2A 2.08(15) 6_556 ?
Cu2A Cu2A 2.37(13) 3_645 ?
Cu2A Cu2A 2.37(13) 4_665 ?

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 I3 Cu2 35(4) 6_556 . ?
Cu2 I3 Cu2 60(3) . 8_646 ?
Cu2 I3 Cu2 48(4) 6_556 8_646 ?
Cu2 I3 Cu2 35(3) 8_646 3_645 ?
Cu2 I3 Cu2 48(4) . 3_645 ?
Cu2 I3 Cu2 60(3) 6_556 3_645 ?
Cu2 I3 Cu2A 51.1(18) . 3_645 ?
Cu2 I3 Cu2A 67.7(7) 6_556 3_645 ?
Cu2 I3 Cu2A 67.8(7) 3_645 6_556 ?
Cu2 I3 Cu2A 8(3) 6_556 6_556 ?
Cu2 I3 Cu2A 51.1(18) 6_556 8_646 ?
Cu2 I3 Cu2A 51.9(16) 8_646 6_556 ?
Cu2 I3 Cu2A 67.7(7) . 8_646 ?
Cu2 I3 Cu2A 41.3(7) . 6_556 ?
Cu2A I3 Cu2 8(3) 3_645 3_645 ?
Cu2A I3 Cu2 41.8(7) 8_646 3_645 ?
Cu2A I3 Cu2A 75(3) 3_645 6_556 ?
Cu2A I3 Cu2A 75(3) 8_646 . ?
Cu2A I3 Cu2A 54(4) 3_645 . ?
Cu2A I3 Cu2A 47(4) . 6_556 ?
Cu2A I3 Cu2A 48(3) 8_646 3_645 ?
Cu2A I3 Cu2A 54(4) 8_646 6_556 ?
Cu1 I2 Cu1 32(2) . 6_556 ?
Cu1 I2 Cu1 48.1(12) . 3_655 ?
Cu1 I2 Cu1 48.1(12) 6_556 8_656 ?
Cu1 I2 Cu1 58.6(13) . 8_656 ?
Cu1 I2 Cu1 58.6(13) 6_556 3_655 ?
Cu1 I2 Cu1 31(2) 3_655 8_656 ?
Cu1 I2 Cu1A 40.3(6) . 6_556 ?
Cu1 I2 Cu1A 70.0(7) 6_556 3_655 ?
Cu1 I2 Cu1A 56.2(8) 6_556 8_656 ?
Cu1 I2 Cu1A 11.7(13) 6_556 6_556 ?
Cu1 I2 Cu1A 70.0(7) . 8_656 ?
Cu1 I2 Cu1A 56.2(8) . 3_655 ?
Cu1A I2 Cu1 11.6(13) 3_655 3_655 ?
Cu1A I2 Cu1 70.2(7) 6_556 3_655 ?
Cu1A I2 Cu1 56.6(8) . 3_655 ?
Cu1A I2 Cu1 39.7(6) 8_656 3_655 ?
Cu1A I2 Cu1A 47(2) 6_556 . ?
Cu1A I2 Cu1A 62.9(16) . 3_655 ?
Cu1A I2 Cu1A 81.6(14) 6_556 3_655 ?
Cu2 I4 Cu2 46.0(19) 2_755 3_645 ?
Cu2 I4 Cu2 46.0(19) 4_665 2_755 ?
Cu2 I4 Cu2 67(3) . 2_755 ?
Cu2 I4 Cu2 67(3) 4_665 3_645 ?
Cu2 I4 Cu2 46.0(19) . 3_645 ?
Cu2 I4 Cu2 46.0(19) . 4_665 ?
Cu2A I4 Cu2 74.5(5) 3_645 4_665 ?
Cu2A I4 Cu2 52(4) . 3_645 ?
Cu2A I4 Cu2 74.5(5) 4_665 3_645 ?
Cu2A I4 Cu2 8(3) 3_645 3_645 ?
Cu2A I4 Cu2 50(4) 2_755 3_645 ?
Cu2A I4 Cu2 8(3) 4_665 4_665 ?
Cu2A I4 Cu2 50(4) . 4_665 ?
Cu2A I4 Cu2 52(4) 2_755 4_665 ?
Cu2A I4 Cu2A 82(3) 4_665 3_645 ?
Cu2A I4 Cu2A 55.3(19) 4_665 . ?
Cu2A I4 Cu2A 82(3) 2_755 . ?
Cu2A I4 Cu2A 55.3(19) 2_755 3_645 ?
Cu2A I4 Cu2A 55.3(19) 3_645 . ?
Cu1 I1 Cu1 70.4(14) 4_565 3_655 ?
Cu1 I1 Cu1 48.1(9) 3_655 2_665 ?
Cu1 I1 Cu1 48.1(9) 4_565 2_665 ?
Cu1 I1 Cu1 48.1(9) 3_655 . ?
Cu1 I1 Cu1 48.1(9) 4_565 . ?
Cu1 I1 Cu1 70.4(14) 2_665 . ?
Cu1 I1 Cu1A 55.6(17) . 3_655 ?
Cu1 I1 Cu1A 11.6(13) 3_655 3_655 ?
Cu1 I1 Cu1A 55.6(17) 3_655 2_665 ?
Cu1 I1 Cu1A 11.6(13) 2_665 2_665 ?
Cu1 I1 Cu1A 82.0(7) . 2_665 ?
Cu1 I1 Cu1A 56.4(17) 4_565 2_665 ?
Cu1 I1 Cu1A 11.6(13) 4_565 4_565 ?
Cu1 I1 Cu1A 56.4(17) 2_665 3_655 ?
Cu1 I1 Cu1A 55.6(17) 2_665 4_565 ?
Cu1 I1 Cu1A 82.0(7) 4_565 3_655 ?
Cu1 I1 Cu1A 56.4(17) . 4_565 ?
Cu1 I1 Cu1A 82.0(7) 3_655 4_565 ?
Cu1A I1 Cu1A 93.6(15) 4_565 3_655 ?
Cu1A I1 Cu1A 62.0(9) 3_655 . ?
Cu1A I1 Cu1A 93.6(15) 2_665 . ?
Cu1A I1 Cu1A 62.0(9) 4_565 . ?
O3 P2 O3 115.6(13) . 2_655 ?
O1 P1 O2 122.3(13) . . ?
I3 Cu2 I3 127(4) . 7_666 ?
I3 Cu2 I4 115(4) 7_666 . ?
I3 Cu2 I4 116(4) . . ?
I3 Cu2 Cu2 60(4) . 8_646 ?
I3 Cu2 Cu2 108(5) 7_666 2_755 ?
I3 Cu2 Cu2 121(4) 7_666 8_646 ?
I3 Cu2 Cu2 121(4) . 7_666 ?
I3 Cu2 Cu2 110(5) . 2_755 ?
I3 Cu2 Cu2 59(4) 7_666 7_666 ?
I4 Cu2 Cu2 56.4(15) . 2_755 ?
Cu2 Cu2 I3 150(4) 4_665 . ?
Cu2 Cu2 I3 66(5) 4_665 7_666 ?
Cu2 Cu2 I3 72.4(18) 6_556 . ?
Cu2 Cu2 I3 67(5) 3_645 . ?
Cu2 Cu2 I3 72.5(16) 6_556 7_666 ?
Cu2 Cu2 I3 149(4) 3_645 7_666 ?
Cu2 Cu2 I4 146.4(15) 6_556 . ?
Cu2 Cu2 I4 101(4) 8_646 . ?
Cu2 Cu2 I4 67.0(10) 4_665 . ?
Cu2 Cu2 I4 101(4) 7_666 . ?
Cu2 Cu2 I4 67.0(10) 3_645 . ?
Cu2 Cu2 Cu2 90.000(8) 3_645 7_666 ?
Cu2 Cu2 Cu2 53(4) 6_556 8_646 ?
Cu2 Cu2 Cu2 90.000(4) 6_556 2_755 ?
Cu2 Cu2 Cu2 45.000(6) 4_665 2_755 ?
Cu2 Cu2 Cu2 90.001(6) 6_556 4_665 ?
Cu2 Cu2 Cu2 53(4) 6_556 7_666 ?
Cu2 Cu2 Cu2 55.5(19) 7_666 2_755 ?
Cu2 Cu2 Cu2 37(4) 3_645 8_646 ?
Cu2 Cu2 Cu2 90.001(3) 4_665 3_645 ?
Cu2 Cu2 Cu2 69(4) 7_666 8_646 ?
Cu2 Cu2 Cu2 37(4) 4_665 7_666 ?
Cu2 Cu2 Cu2 89.999(15) 6_556 3_645 ?
Cu2 Cu2 Cu2 45.000(7) 3_645 2_755 ?
Cu2 Cu2 Cu2 90.000(5) 4_665 8_646 ?
Cu2 Cu2 Cu2 55.5(19) 8_646 2_755 ?
I2 Cu1 I2 129.6(16) . 7_566 ?
I2 Cu1 I1 115.2(18) . . ?
I2 Cu1 Cu1 110(2) . 2_665 ?
I2 Cu1 Cu1 108(2) 7_566 2_665 ?
I1 Cu1 I2 113.4(18) . 7_566 ?
I1 Cu1 Cu1 54.8(7) . 2_665 ?
Cu1 Cu1 I2 151.7(18) 4_565 . ?
Cu1 Cu1 I2 125(3) 8_656 7_566 ?
Cu1 Cu1 I2 59.6(19) 7_566 7_566 ?
Cu1 Cu1 I2 74.4(11) 6_556 7_566 ?
Cu1 Cu1 I2 61.7(18) 8_656 . ?
Cu1 Cu1 I2 67(2) 3_655 . ?
Cu1 Cu1 I2 126(3) 7_566 . ?
Cu1 Cu1 I2 74.1(11) 6_556 . ?
Cu1 Cu1 I2 65(2) 4_565 7_566 ?
Cu1 Cu1 I2 149.6(19) 3_655 7_566 ?
Cu1 Cu1 I1 96.5(16) 8_656 . ?
Cu1 Cu1 I1 96.5(16) 7_566 . ?
Cu1 Cu1 I1 65.9(4) 4_565 . ?
Cu1 Cu1 I1 144.8(7) 6_556 . ?
Cu1 Cu1 I1 65.9(4) 3_655 . ?
Cu1 Cu1 Cu1 90.000(15) 6_556 2_665 ?
Cu1 Cu1 Cu1 56(2) 6_556 8_656 ?
Cu1 Cu1 Cu1 90.002(19) 6_556 3_655 ?
Cu1 Cu1 Cu1 90.000(10) 4_565 8_656 ?
Cu1 Cu1 Cu1 34(2) 3_655 8_656 ?
Cu1 Cu1 Cu1 45.000(7) 4_565 2_665 ?
Cu1 Cu1 Cu1 90.000(10) 3_655 7_566 ?
Cu1 Cu1 Cu1 89.998(8) 6_556 4_565 ?
Cu1 Cu1 Cu1 34(2) 4_565 7_566 ?
Cu1 Cu1 Cu1 53.9(10) 7_566 2_665 ?
Cu1 Cu1 Cu1 90.000(13) 3_655 4_565 ?
Cu1 Cu1 Cu1 45.000(6) 3_655 2_665 ?
Cu1 Cu1 Cu1 72.1(19) 8_656 7_566 ?
Cu1 Cu1 Cu1 53.9(10) 8_656 2_665 ?
Cu1 Cu1 Cu1 56(2) 6_556 7_566 ?
N2 C5 C4A 118(3) . . ?
C6 C5 N2 125(2) . . ?
C6 C5 C4 118(2) . . ?
C4 C5 N2 117(2) . . ?
C6A C5 N2 120(3) . . ?
C6A C5 C4A 122(4) . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C2 N1 H1A 109.5 . . ?
C2 N1 H1B 109.5 . . ?
C2 N1 H1C 109.5 . . ?
N1 C2 C3A 115(2) . . ?
C1A C2 N1 122(3) . . ?
C1A C2 C3A 123(3) . . ?
C3 C2 N1 116(3) . . ?
C3 C2 C1 116(3) . . ?
C1 C2 N1 126(3) . . ?
C5 N2 H2A 109.5 . . ?
C5 N2 H2B 109.5 . . ?
C5 N2 H2C 109.5 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C5 C6 H6 117.8 . . ?
C6 C6 C5 124.3(16) 6 . ?
C6 C6 H6 117.8 6 . ?
C2 C1A C1A 122(2) . 6 ?
C2 C1A H1AA 119.1 . . ?
C1A C1A H1AA 119.1 6 . ?
C5 C4 C4 117.3(15) . 6 ?
C5 C4 H4 121.3 . . ?
C4 C4 H4 121.3 6 . ?
C2 C3 C3 118(2) . 6 ?
C2 C3 H3 121.1 . . ?
C3 C3 H3 121.1 6 . ?
C2 C3A H3A 122.3 . . ?
C3A C3A C2 115.4(18) 6 . ?
C3A C3A H3A 122.3 6 . ?
C2 C1 H1 118.0 . . ?
C1 C1 C2 124(2) 6 . ?
C1 C1 H1 118.0 6 . ?
C5 C6A H6A 120.3 . . ?
C6A C6A C5 119(3) 6 . ?
C6A C6A H6A 120.3 6 . ?
C5 C4A H4A 120.9 . . ?
C4A C4A C5 118(2) 6 . ?
C4A C4A H4A 120.9 6 . ?
I2 Cu1A I2 129(2) . 7_566 ?
I2 Cu1A I1 113.3(16) . . ?
I2 Cu1A I1 112.7(16) 7_566 . ?
I2 Cu1A Cu1A 58.2(17) 7_566 4_565 ?
I2 Cu1A Cu1A 58.9(17) . 3_655 ?
I2 Cu1A Cu1A 139.4(12) . 4_565 ?
I2 Cu1A Cu1A 138.9(13) 7_566 3_655 ?
I1 Cu1A Cu1A 59.0(4) . 3_655 ?
I1 Cu1A Cu1A 59.0(4) . 4_565 ?
Cu1A Cu1A I2 66.7(10) 6_556 . ?
Cu1A Cu1A I1 133.2(8) 6_556 . ?
Cu1A Cu1A Cu1A 89.999(5) 6_556 4_565 ?
Cu1A Cu1A Cu1A 89.999(13) 4_565 3_655 ?
Cu1A Cu1A Cu1A 89.998(10) 6_556 3_655 ?
I3 Cu2A I3 124(4) 7_666 . ?
I3 Cu2A I4 119(4) 7_666 . ?
I4 Cu2A I3 116(4) . . ?
Cu2A Cu2A I3 141(3) 4_665 . ?
Cu2A Cu2A I3 144(3) 3_645 7_666 ?
Cu2A Cu2A I3 65.9(15) 6_556 7_666 ?
Cu2A Cu2A I3 61(4) 3_645 . ?
Cu2A Cu2A I3 64(5) 4_665 7_666 ?
Cu2A Cu2A I3 66.6(18) 6_556 . ?
Cu2A Cu2A I4 62.4(9) 3_645 . ?
Cu2A Cu2A I4 139.0(16) 6_556 . ?
Cu2A Cu2A I4 62.4(9) 4_665 . ?
Cu2A Cu2A Cu2A 90.002(5) 6_556 4_665 ?
Cu2A Cu2A Cu2A 90.002(7) 3_645 4_665 ?
Cu2A Cu2A Cu2A 90.002(11) 6_556 3_645 ?

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
N1 C2 C1A C1A -177.7(14) . . . 6 ?
N1 C2 C3 C3 -179.0(13) . . . 6 ?
N1 C2 C3A C3A 177.8(12) . . . 6 ?
N1 C2 C1 C1 179.6(15) . . . 6 ?
N2 C5 C6 C6 -179.6(15) . . . 6 ?
N2 C5 C4 C4 179.6(13) . . . 6 ?
N2 C5 C6A C6A -179.2(13) . . . 6 ?
N2 C5 C4A C4A 179.3(13) . . . 6 ?
C6 C5 C4 C4 2(3) . . . 6 ?
C1A C2 C3A C3A -2(4) . . . 6 ?
C4 C5 C6 C6 -2(3) . . . 6 ?
C3 C2 C1 C1 -17(4) . . . 6 ?
C3A C2 C1A C1A 2(4) . . . 6 ?
C1 C2 C3 C3 16(4) . . . 6 ?
C6A C5 C4A C4A 4(5) . . . 6 ?
C4A C5 C6A C6A -4(5) . . . 6 ?

_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2236273'
loop_
_audit_author_name
_audit_author_address
'Shuigen Zhou'
;Key Laboratory of Luminescence Analysis and Molecular Sensing (Southwest University)
China
;
_audit_update_record             
;
2023-01-15 deposited with the CCDC.	2023-04-24 downloaded from the CCDC.
;
_audit_creation_date             2022-04-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(Br6 Cu4), 3(H2 O2 P), 2(C6 H10 N2)'
_chemical_formula_sum            'C12 H26 Br3 Cu2 N4 O6 P3'
_chemical_formula_weight         782.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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      tetragonal
_space_group_IT_number           142
_space_group_name_H-M_alt        'I 41/a c d'
_space_group_name_Hall           '-I 4bd 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'

_cell_length_a                   13.6690(6)
_cell_length_b                   13.6690(6)
_cell_length_c                   51.320(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9588.8(11)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.98
_shelx_estimated_absorpt_T_max   0.541
_shelx_estimated_absorpt_T_min   0.487
_exptl_absorpt_coefficient_mu    7.011
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1324 before and 0.0974 after correction.
The Ratio of minimum to maximum transmission is 0.5833.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.167
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6112
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_limit_l_min       -66
_diffrn_reflns_number            40139
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.508
_diffrn_reflns_theta_min         2.252
_diffrn_ambient_temperature      173.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON 100'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   TXS
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_type              'Rotaing Anode'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2346
_reflns_number_total             2759
_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       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX3 V2019.11-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2759
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.077
_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)+(0.0293P)²+58.3632P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0840
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6)
2.b Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), N2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.72277(2) 0.73677(3) 0.37545(2) 0.01949(11) Uani 1 1 d . . . . .
Br2 Br 0.500000 0.750000 0.42901(2) 0.01634(12) Uani 1 2 d S T P . .
Cu1 Cu 0.57456(3) 0.66483(4) 0.39191(2) 0.02734(14) Uani 1 1 d . . . . .
P1 P 1.000000 0.750000 0.41480(2) 0.0213(3) Uani 1 2 d S T P . .
H1 H 0.946(3) 0.802(3) 0.3986(9) 0.038(13) Uiso 1 1 d . . . . .
O1 O 0.93705(18) 0.68054(18) 0.43003(5) 0.0239(5) Uani 1 1 d . . . . .
P2 P 0.73255(7) 0.48512(7) 0.41651(2) 0.0204(2) Uani 1 1 d . . . . .
H2D H 0.798(3) 0.532(3) 0.4012(8) 0.037(13) Uiso 1 1 d . . . . .
H2E H 0.680(3) 0.436(3) 0.4005(8) 0.037(12) Uiso 1 1 d . . . . .
O2 O 0.78610(18) 0.42238(18) 0.43590(5) 0.0212(5) Uani 1 1 d . . . . .
O3 O 0.66054(17) 0.55842(18) 0.42717(5) 0.0205(5) Uani 1 1 d . . . . .
N1 N 0.7494(2) 0.7286(2) 0.44486(5) 0.0154(5) Uani 1 1 d . . . . .
H1A H 0.705829 0.683749 0.438740 0.018 Uiso 1 1 calc R U . . .
H1B H 0.810237 0.714044 0.438812 0.018 Uiso 1 1 calc R U . . .
H1C H 0.731798 0.789295 0.439307 0.018 Uiso 1 1 calc R U . . .
C1 C 0.7497(3) 0.7263(2) 0.47335(6) 0.0159(6) Uani 1 1 d . . . . .
C2 C 0.8355(3) 0.7254(5) 0.48635(8) 0.0494(14) Uani 1 1 d . . . . .
H2 H 0.895522 0.724700 0.477031 0.059 Uiso 1 1 calc R U . . .
C3 C 0.8356(3) 0.7254(5) 0.51353(8) 0.0529(15) Uani 1 1 d . . . . .
H3 H 0.895777 0.724783 0.522782 0.063 Uiso 1 1 calc R U . . .
N2 N 0.4768(2) 0.5062(2) 0.44515(5) 0.0175(6) Uani 1 1 d . . . . .
H2A H 0.532180 0.530326 0.437694 0.021 Uiso 1 1 calc R U . . .
H2B H 0.425193 0.545160 0.440987 0.021 Uiso 1 1 calc R U . . .
H2C H 0.465681 0.444498 0.439163 0.021 Uiso 1 1 calc R U . . .
C4 C 0.4888(2) 0.5037(3) 0.47345(6) 0.0162(6) Uani 1 1 d . . . . .
C5 C 0.5771(3) 0.4762(4) 0.48385(7) 0.0431(13) Uani 1 1 d . . . . .
H5 H 0.630303 0.459819 0.472771 0.052 Uiso 1 1 calc R U . . .
C6 C 0.5878(3) 0.4725(4) 0.51084(7) 0.0416(12) Uani 1 1 d . . . . .
H6 H 0.648567 0.453441 0.518262 0.050 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 2.4025(6) 28_656 ?
Br1 Cu1 2.4050(6) . ?
Br2 Cu1 2.4538(6) 10_564 ?
Br2 Cu1 2.4536(6) . ?
Cu1 Cu1 2.7927(9) 28_656 ?
Cu1 Cu1 2.7927(9) 19_576 ?
P1 H1 1.32(5) 10_664 ?
P1 H1 1.32(5) . ?
P1 O1 1.501(3) 10_664 ?
P1 O1 1.501(3) . ?
P2 H2D 1.35(5) . ?
P2 H2E 1.28(5) . ?
P2 O2 1.504(2) . ?
P2 O3 1.507(2) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
N1 C1 1.463(4) . ?
C1 C2 1.348(5) . ?
C1 C3 1.347(5) 5_656 ?
C2 H2 0.9500 . ?
C2 C3 1.395(5) . ?
C3 H3 0.9500 . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
N2 C4 1.462(4) . ?
C4 C5 1.372(5) . ?
C4 C6 1.361(5) 17_666 ?
C5 H5 0.9500 . ?
C5 C6 1.394(5) . ?
C6 H6 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 Br1 Cu1 71.03(3) 28_656 . ?
Cu1 Br2 Cu1 78.19(3) . 10_564 ?
Br1 Cu1 Br1 127.64(2) 19_576 . ?
Br1 Cu1 Br2 115.368(19) . . ?
Br1 Cu1 Br2 116.858(19) 19_576 . ?
Br1 Cu1 Cu1 54.53(2) 19_576 19_576 ?
Br1 Cu1 Cu1 114.78(2) . 19_576 ?
Br1 Cu1 Cu1 114.05(2) 19_576 28_656 ?
Br1 Cu1 Cu1 54.44(2) . 28_656 ?
Br2 Cu1 Cu1 97.635(18) . 19_576 ?
Br2 Cu1 Cu1 97.634(18) . 28_656 ?
Cu1 Cu1 Cu1 67.289(18) 19_576 28_656 ?
H1 P1 H1 102(4) . 10_664 ?
O1 P1 H1 110.2(19) . . ?
O1 P1 H1 108.0(19) 10_664 . ?
O1 P1 H1 110.2(19) 10_664 10_664 ?
O1 P1 H1 108.0(19) . 10_664 ?
O1 P1 O1 117.2(2) . 10_664 ?
H2D P2 H2E 104(3) . . ?
O2 P2 H2D 109.5(19) . . ?
O2 P2 H2E 113(2) . . ?
O2 P2 O3 117.19(14) . . ?
O3 P2 H2D 109.0(18) . . ?
O3 P2 H2E 102.7(19) . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
C2 C1 N1 119.8(3) . . ?
C3 C1 N1 119.8(3) 5_656 . ?
C3 C1 C2 120.4(3) 5_656 . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.7(4) . . ?
C3 C2 H2 120.1 . . ?
C1 C3 C2 119.9(4) 5_656 . ?
C1 C3 H3 120.0 5_656 . ?
C2 C3 H3 120.0 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C4 N2 H2A 109.5 . . ?
C4 N2 H2B 109.5 . . ?
C4 N2 H2C 109.5 . . ?
C5 C4 N2 119.4(3) . . ?
C6 C4 N2 119.8(3) 17_666 . ?
C6 C4 C5 120.8(3) 17_666 . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.3(4) . . ?
C6 C5 H5 120.4 . . ?
C4 C6 C5 119.9(4) 17_666 . ?
C4 C6 H6 120.0 17_666 . ?
C5 C6 H6 120.0 . . ?

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
N1 C1 C2 C3 178.6(5) . . . . ?
C1 C2 C3 C1 0.0(9) . . . 5_656 ?
C3 C1 C2 C3 -1.3(7) 5_656 . . . ?
N2 C4 C5 C6 -179.0(4) . . . . ?
C4 C5 C6 C4 -0.1(8) . . . 17_666 ?
C6 C4 C5 C6 0.1(9) 17_666 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
