# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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 2239306'
loop_
_audit_author_name
_audit_author_address
'Wen-Xiang Chai'
;CHINA JILIANG UNIVERSITY
China
;
_audit_update_record             
;
2023-02-01 deposited with the CCDC.	2025-02-18 downloaded from the CCDC.
;
#==============================================================================
# start Validation Reply Form
_vrf_SHFSU01_1                   
;
SHFSU01_ALERT_2_A The absolute value of parameter shift to su ratio > 0.20
Absolute value of the parameter shift to su ratio given 0.504
Additional refinement cycles may be required.
RESPONSE: Enough refinement cycles have been carried out. 
The atoms with too large shift are hydrogen atoms on two methyl 
groups at special positions on the symmetry plane. The reason is due to the 
thermal movement and rotation of methyl. Rotation is disordered.
;
_vrf_PLAT080_1                   
;
PLAT080_ALERT_2_A Maximum Shift/Error ............................ 0.50 Why ? 
RESPONSE: The atoms with too large shift are hydrogen atoms on two methyl 
groups at special positions on the symmetry plane. The reason is due to the 
thermal movement and rotation of methyl. Rotation is disordered. 
;
# end Validation Reply Form 
#==============================================================================

_audit_creation_date             2022-05-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H48 Cu2 I2 N4 O3 P2'
_chemical_formula_sum            'C63 H48 Cu2 I2 N4 O3 P2'
_chemical_formula_weight         1351.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c h n o Cu Cl'
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      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   9.9622(12)
_cell_length_b                   23.114(2)
_cell_length_c                   13.108(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.738(16)
_cell_angle_gamma                90
_cell_volume                     2803.6(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4584
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.4232
_cell_measurement_theta_min      3.1226
_shelx_estimated_absorpt_T_max   0.694
_shelx_estimated_absorpt_T_min   0.492
_exptl_absorpt_coefficient_mu    1.967
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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    1.601
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0916
_diffrn_reflns_av_unetI/netI     0.0689
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18427
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.129
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -85.00   12.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683  -38.0000   30.0000 97

#__ type_ start__ end____ width___ exp.time_
  2 omega  -85.00   17.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683  -77.0000  -60.0000 102

#__ type_ start__ end____ width___ exp.time_
  3 omega  -45.00   60.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683   77.0000 -180.0000 105
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0543930000
_diffrn_orient_matrix_UB_12      0.0093008000
_diffrn_orient_matrix_UB_13      -0.0497356000
_diffrn_orient_matrix_UB_21      0.0486799000
_diffrn_orient_matrix_UB_22      -0.0036005000
_diffrn_orient_matrix_UB_23      -0.0275440000
_diffrn_orient_matrix_UB_31      -0.0234611000
_diffrn_orient_matrix_UB_32      -0.0290552000
_diffrn_orient_matrix_UB_33      -0.0124694000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3549
_reflns_number_total             5049
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.942
_refine_diff_density_min         -1.591
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         5049
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0817
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.501
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1206P)²+8.7013P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2078
_refine_ls_wR_factor_ref         0.2274
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H32A(0.5) H32B(0.5) H32C(0.5) H33A(0.5) H33B(0.5) H33C(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24), C26(H26), C27(H27), C28(H28)
3.b Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.94907(8) 0.750000 0.21189(6) 0.0499(3) Uani 1 2 d S T P . .
I2 I 0.48547(8) 0.750000 0.10067(8) 0.0546(3) Uani 1 2 d S T P . .
Cu1 Cu 0.72706(17) 0.750000 0.27254(15) 0.0602(5) Uani 1 2 d S T P . .
Cu2 Cu 0.70427(15) 0.750000 0.02801(12) 0.0427(4) Uani 1 2 d S T P . .
P1 P 0.7088(2) 0.66641(9) -0.06681(17) 0.0403(5) Uani 1 1 d . . . . .
O1 O 0.6394(8) 0.5297(3) 0.6137(6) 0.0698(18) Uani 1 1 d . . . . .
O2 O 0.5605(7) 0.750000 -0.2301(6) 0.0445(18) Uani 1 2 d S T P . .
N1 N 0.7342(7) 0.6757(3) 0.3680(6) 0.0502(17) Uani 1 1 d . . . . .
N2 N 0.8227(11) 0.4865(4) 0.5872(9) 0.085(3) Uani 1 1 d . . . . .
C1 C 0.6355(11) 0.6693(4) 0.4093(9) 0.065(3) Uani 1 1 d . . . . .
H1 H 0.563075 0.697097 0.393220 0.077 Uiso 1 1 calc R U . . .
C2 C 0.6314(12) 0.6234(4) 0.4761(10) 0.071(3) Uani 1 1 d . . . . .
H2 H 0.559925 0.621136 0.505768 0.085 Uiso 1 1 calc R U . . .
C3 C 0.7378(11) 0.5804(4) 0.4979(8) 0.061(2) Uani 1 1 d . . . . .
C4 C 0.8391(11) 0.5872(4) 0.4508(9) 0.069(3) Uani 1 1 d . . . . .
H4 H 0.910588 0.559445 0.461648 0.083 Uiso 1 1 calc R U . . .
C5 C 0.8343(11) 0.6350(4) 0.3880(9) 0.066(3) Uani 1 1 d . . . . .
H5 H 0.904780 0.639092 0.357713 0.079 Uiso 1 1 calc R U . . .
C6 C 0.7400(11) 0.5302(4) 0.5651(9) 0.063(2) Uani 1 1 d . . . . .
C7 C 0.7781(13) 0.4512(4) 0.6537(10) 0.073(3) Uani 1 1 d . . . . .
C8 C 0.8242(15) 0.3985(5) 0.7045(11) 0.095(4) Uani 1 1 d . . . . .
H8 H 0.902650 0.379555 0.697350 0.114 Uiso 1 1 calc R U . . .
C9 C 0.7531(15) 0.3746(5) 0.7653(11) 0.092(4) Uani 1 1 d . . . . .
H9 H 0.780531 0.338302 0.796484 0.110 Uiso 1 1 calc R U . . .
C10 C 0.6417(14) 0.4032(5) 0.7813(10) 0.078(3) Uani 1 1 d . . . . .
H10 H 0.598252 0.386678 0.825999 0.094 Uiso 1 1 calc R U . . .
C11 C 0.5930(13) 0.4560(5) 0.7326(10) 0.077(3) Uani 1 1 d . . . . .
H11 H 0.515877 0.475152 0.741367 0.092 Uiso 1 1 calc R U . . .
C12 C 0.6646(12) 0.4785(4) 0.6707(9) 0.064(2) Uani 1 1 d . . . . .
C13 C 0.7394(9) 0.5972(3) 0.0062(7) 0.0454(19) Uani 1 1 d . . . . .
C14 C 0.7028(13) 0.5917(4) 0.0959(10) 0.076(3) Uani 1 1 d . . . . .
H14 H 0.661389 0.622551 0.119135 0.091 Uiso 1 1 calc R U . . .
C15 C 0.7282(17) 0.5391(6) 0.1531(11) 0.108(5) Uani 1 1 d . . . . .
H15 H 0.705860 0.535794 0.215739 0.130 Uiso 1 1 calc R U . . .
C16 C 0.7838(15) 0.4934(5) 0.1197(12) 0.093(4) Uani 1 1 d . . . . .
H16 H 0.795681 0.458338 0.156889 0.112 Uiso 1 1 calc R U . . .
C17 C 0.8225(12) 0.4986(4) 0.0314(11) 0.076(3) Uani 1 1 d . . . . .
H17 H 0.863941 0.467410 0.009252 0.092 Uiso 1 1 calc R U . . .
C18 C 0.8008(11) 0.5500(4) -0.0257(9) 0.067(3) Uani 1 1 d . . . . .
H18 H 0.827615 0.553112 -0.086315 0.080 Uiso 1 1 calc R U . . .
C19 C 0.8526(9) 0.6670(3) -0.1210(7) 0.0460(19) Uani 1 1 d . . . . .
C20 C 0.9951(10) 0.6714(5) -0.0483(8) 0.075(3) Uani 1 1 d . . . . .
H20 H 1.014055 0.673790 0.026593 0.090 Uiso 1 1 calc R U . . .
C21 C 1.1087(10) 0.6722(5) -0.0838(11) 0.082(3) Uani 1 1 d . . . . .
H21 H 1.202395 0.675584 -0.032511 0.099 Uiso 1 1 calc R U . . .
C22 C 1.0878(12) 0.6683(4) -0.1896(10) 0.069(3) Uani 1 1 d . . . . .
H22 H 1.165492 0.668385 -0.212707 0.083 Uiso 1 1 calc R U . . .
C23 C 0.9492(14) 0.6642(7) -0.2638(11) 0.102(4) Uani 1 1 d . . . . .
H23 H 0.931713 0.661345 -0.338364 0.122 Uiso 1 1 calc R U . . .
C24 C 0.8330(12) 0.6643(6) -0.2273(10) 0.083(3) Uani 1 1 d . . . . .
H24 H 0.739288 0.662424 -0.279085 0.099 Uiso 1 1 calc R U . . .
C25 C 0.5439(8) 0.6525(3) -0.1888(7) 0.0420(18) Uani 1 1 d . . . . .
C26 C 0.4729(9) 0.5994(3) -0.2155(8) 0.054(2) Uani 1 1 d . . . . .
H26 H 0.509207 0.567344 -0.170785 0.065 Uiso 1 1 calc R U . . .
C27 C 0.3480(10) 0.5943(4) -0.3086(8) 0.063(2) Uani 1 1 d . . . . .
H27 H 0.302344 0.558643 -0.327364 0.075 Uiso 1 1 calc R U . . .
C28 C 0.2917(9) 0.6419(4) -0.3731(8) 0.056(2) Uani 1 1 d . . . . .
H28 H 0.208873 0.637650 -0.435814 0.067 Uiso 1 1 calc R U . . .
C29 C 0.3549(8) 0.6961(3) -0.3473(7) 0.0433(18) Uani 1 1 d . . . . .
C30 C 0.4842(8) 0.6986(3) -0.2570(7) 0.0457(19) Uani 1 1 d . . . . .
C31 C 0.2985(12) 0.750000 -0.4183(10) 0.050(3) Uani 1 2 d S T P . .
C32 C 0.3524(17) 0.750000 -0.5154(12) 0.073(4) Uani 1 2 d S T P . .
H32A H 0.456101 0.748969 -0.487153 0.109 Uiso 0.5 1 calc R U P A -1
H32B H 0.319317 0.784415 -0.558396 0.109 Uiso 0.5 1 calc R U P A -1
H32C H 0.315092 0.716616 -0.560596 0.109 Uiso 0.5 1 calc R U P A -1
C33 C 0.1285(13) 0.750000 -0.4609(11) 0.065(4) Uani 1 2 d S T P . .
H33A H 0.091434 0.718877 -0.512145 0.097 Uiso 0.5 1 calc R U P B -1
H33B H 0.092373 0.786141 -0.496570 0.097 Uiso 0.5 1 calc R U P B -1
H33C H 0.098196 0.744982 -0.399960 0.097 Uiso 0.5 1 calc R U P B -1


_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 2.6126(18) . ?
I1 Cu2 2.7208(16) . ?
I2 Cu1 2.6175(19) . ?
I2 Cu2 2.6825(15) . ?
Cu1 N1 2.110(7) . ?
Cu1 N1 2.110(7) 4_575 ?
Cu2 P1 2.307(2) 4_575 ?
Cu2 P1 2.307(2) . ?
P1 C13 1.830(8) . ?
P1 C19 1.820(9) . ?
P1 C25 1.847(8) . ?
O1 C6 1.372(11) . ?
O1 C12 1.372(11) . ?
O2 C30 1.383(8) 4_575 ?
O2 C30 1.383(8) . ?
N1 C1 1.295(12) . ?
N1 C5 1.326(12) . ?
N2 C6 1.268(13) . ?
N2 C7 1.383(14) . ?
C1 H1 0.9300 . ?
C1 C2 1.386(14) . ?
C2 H2 0.9300 . ?
C2 C3 1.402(14) . ?
C3 C4 1.373(14) . ?
C3 C6 1.452(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.369(14) . ?
C5 H5 0.9300 . ?
C7 C8 1.382(15) . ?
C7 C12 1.384(15) . ?
C8 H8 0.9300 . ?
C8 C9 1.363(16) . ?
C9 H9 0.9300 . ?
C9 C10 1.373(16) . ?
C10 H10 0.9300 . ?
C10 C11 1.379(15) . ?
C11 H11 0.9300 . ?
C11 C12 1.366(15) . ?
C13 C14 1.361(13) . ?
C13 C18 1.388(12) . ?
C14 H14 0.9300 . ?
C14 C15 1.402(15) . ?
C15 H15 0.9300 . ?
C15 C16 1.338(17) . ?
C16 H16 0.9300 . ?
C16 C17 1.354(17) . ?
C17 H17 0.9300 . ?
C17 C18 1.377(14) . ?
C18 H18 0.9300 . ?
C19 C20 1.389(12) . ?
C19 C24 1.335(13) . ?
C20 H20 0.9300 . ?
C20 C21 1.374(14) . ?
C21 H21 0.9300 . ?
C21 C22 1.327(16) . ?
C22 H22 0.9300 . ?
C22 C23 1.365(16) . ?
C23 H23 0.9300 . ?
C23 C24 1.406(16) . ?
C24 H24 0.9300 . ?
C25 C26 1.396(11) . ?
C25 C30 1.377(11) . ?
C26 H26 0.9300 . ?
C26 C27 1.388(13) . ?
C27 H27 0.9300 . ?
C27 C28 1.374(13) . ?
C28 H28 0.9300 . ?
C28 C29 1.385(12) . ?
C29 C30 1.390(11) . ?
C29 C31 1.533(11) . ?
C31 C32 1.554(18) . ?
C31 C33 1.574(16) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9624 . ?
C33 H33B 0.9624 . ?
C33 H33C 0.9624 . ?

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 Cu2 71.79(5) . . ?
Cu1 I2 Cu2 72.33(5) . . ?
I1 Cu1 I2 110.50(7) . . ?
N1 Cu1 I1 109.53(19) . . ?
N1 Cu1 I1 109.53(19) 4_575 . ?
N1 Cu1 I2 109.2(2) 4_575 . ?
N1 Cu1 I2 109.2(2) . . ?
N1 Cu1 N1 108.9(4) 4_575 . ?
I2 Cu2 I1 105.37(5) . . ?
P1 Cu2 I1 106.70(6) 4_575 . ?
P1 Cu2 I1 106.70(6) . . ?
P1 Cu2 I2 111.82(6) 4_575 . ?
P1 Cu2 I2 111.82(6) . . ?
P1 Cu2 P1 113.77(12) 4_575 . ?
C13 P1 Cu2 118.9(3) . . ?
C13 P1 C25 102.9(4) . . ?
C19 P1 Cu2 112.3(3) . . ?
C19 P1 C13 102.0(4) . . ?
C19 P1 C25 103.8(4) . . ?
C25 P1 Cu2 115.1(3) . . ?
C12 O1 C6 104.1(7) . . ?
C30 O2 C30 118.3(8) 4_575 . ?
C1 N1 Cu1 118.5(6) . . ?
C1 N1 C5 117.9(8) . . ?
C5 N1 Cu1 123.5(6) . . ?
C6 N2 C7 106.4(9) . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.8(9) . . ?
C2 C1 H1 118.1 . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.3(10) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 C6 122.0(10) . . ?
C4 C3 C2 117.0(9) . . ?
C4 C3 C6 121.0(9) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.7(9) . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 123.2(10) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
O1 C6 C3 116.1(9) . . ?
N2 C6 O1 114.2(9) . . ?
N2 C6 C3 129.6(10) . . ?
N2 C7 C8 134.2(11) . . ?
N2 C7 C12 107.7(9) . . ?
C8 C7 C12 118.0(11) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.1(11) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.3(11) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.4(11) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 121.9 . . ?
C12 C11 C10 116.1(10) . . ?
C12 C11 H11 121.9 . . ?
O1 C12 C7 107.5(9) . . ?
C11 C12 O1 128.4(10) . . ?
C11 C12 C7 124.0(10) . . ?
C14 C13 P1 119.2(7) . . ?
C14 C13 C18 118.4(8) . . ?
C18 C13 P1 122.4(7) . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.4(10) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.6(12) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.5(11) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.3(10) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 H18 119.6 . . ?
C17 C18 C13 120.8(10) . . ?
C17 C18 H18 119.6 . . ?
C20 C19 P1 119.0(7) . . ?
C24 C19 P1 125.1(7) . . ?
C24 C19 C20 115.9(9) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 C19 121.9(10) . . ?
C21 C20 H20 119.0 . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.5(10) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 120.8 . . ?
C21 C22 C23 118.3(10) . . ?
C23 C22 H22 120.8 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(11) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 C23 122.3(11) . . ?
C19 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C26 C25 P1 125.1(6) . . ?
C30 C25 P1 117.3(6) . . ?
C30 C25 C26 117.5(7) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0(8) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(8) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.1 . . ?
C27 C28 C29 121.9(8) . . ?
C29 C28 H28 119.1 . . ?
C28 C29 C30 116.1(7) . . ?
C28 C29 C31 123.7(8) . . ?
C30 C29 C31 119.8(7) . . ?
O2 C30 C29 120.1(7) . . ?
C25 C30 O2 115.7(7) . . ?
C25 C30 C29 124.1(7) . . ?
C29 C31 C29 108.9(9) . 4_575 ?
C29 C31 C32 109.7(7) 4_575 . ?
C29 C31 C32 109.7(7) . . ?
C29 C31 C33 108.7(7) . . ?
C29 C31 C33 108.7(7) 4_575 . ?
C32 C31 C33 111.2(11) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.7 . . ?
C31 C33 H33B 109.7 . . ?
C31 C33 H33C 109.7 . . ?
H33A C33 H33B 109.2 . . ?
H33A C33 H33C 109.2 . . ?
H33B C33 H33C 109.2 . . ?

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 N1 C1 C2 -177.9(9) . . . . ?
Cu1 N1 C5 C4 179.4(8) . . . . ?
Cu2 P1 C13 C14 25.9(9) . . . . ?
Cu2 P1 C13 C18 -153.2(7) . . . . ?
Cu2 P1 C19 C20 60.7(8) . . . . ?
Cu2 P1 C19 C24 -118.3(9) . . . . ?
Cu2 P1 C25 C26 -134.4(7) . . . . ?
Cu2 P1 C25 C30 43.5(7) . . . . ?
P1 C13 C14 C15 -179.0(10) . . . . ?
P1 C13 C18 C17 179.9(8) . . . . ?
P1 C19 C20 C21 -179.8(9) . . . . ?
P1 C19 C24 C23 -179.2(10) . . . . ?
P1 C25 C26 C27 178.9(7) . . . . ?
P1 C25 C30 O2 4.1(10) . . . . ?
P1 C25 C30 C29 -175.1(6) . . . . ?
N1 C1 C2 C3 -1.9(17) . . . . ?
N2 C7 C8 C9 -179.4(14) . . . . ?
N2 C7 C12 O1 0.8(13) . . . . ?
N2 C7 C12 C11 179.9(11) . . . . ?
C1 N1 C5 C4 -0.9(15) . . . . ?
C1 C2 C3 C4 0.0(15) . . . . ?
C1 C2 C3 C6 -178.7(10) . . . . ?
C2 C3 C4 C5 1.3(15) . . . . ?
C2 C3 C6 O1 -5.3(15) . . . . ?
C2 C3 C6 N2 175.6(11) . . . . ?
C3 C4 C5 N1 -1.0(17) . . . . ?
C4 C3 C6 O1 176.0(9) . . . . ?
C4 C3 C6 N2 -3.0(18) . . . . ?
C5 N1 C1 C2 2.3(15) . . . . ?
C6 O1 C12 C7 0.0(11) . . . . ?
C6 O1 C12 C11 -179.0(11) . . . . ?
C6 N2 C7 C8 -179.6(14) . . . . ?
C6 N2 C7 C12 -1.4(14) . . . . ?
C6 C3 C4 C5 -180.0(10) . . . . ?
C7 N2 C6 O1 1.5(14) . . . . ?
C7 N2 C6 C3 -179.4(11) . . . . ?
C7 C8 C9 C10 -3(2) . . . . ?
C8 C7 C12 O1 179.4(11) . . . . ?
C8 C7 C12 C11 -1.6(19) . . . . ?
C8 C9 C10 C11 3(2) . . . . ?
C9 C10 C11 C12 -1.8(18) . . . . ?
C10 C11 C12 O1 -180.0(10) . . . . ?
C10 C11 C12 C7 1.2(18) . . . . ?
C12 O1 C6 N2 -1.0(12) . . . . ?
C12 O1 C6 C3 179.8(9) . . . . ?
C12 C7 C8 C9 3(2) . . . . ?
C13 P1 C19 C20 -67.6(8) . . . . ?
C13 P1 C19 C24 113.3(9) . . . . ?
C13 P1 C25 C26 -3.6(8) . . . . ?
C13 P1 C25 C30 174.4(6) . . . . ?
C13 C14 C15 C16 -2(2) . . . . ?
C14 C13 C18 C17 0.8(15) . . . . ?
C14 C15 C16 C17 3(2) . . . . ?
C15 C16 C17 C18 -2(2) . . . . ?
C16 C17 C18 C13 0.1(18) . . . . ?
C18 C13 C14 C15 0.1(17) . . . . ?
C19 P1 C13 C14 149.9(8) . . . . ?
C19 P1 C13 C18 -29.2(8) . . . . ?
C19 P1 C25 C26 102.4(8) . . . . ?
C19 P1 C25 C30 -79.6(7) . . . . ?
C19 C20 C21 C22 -0.7(19) . . . . ?
C20 C19 C24 C23 1.8(17) . . . . ?
C20 C21 C22 C23 0.9(19) . . . . ?
C21 C22 C23 C24 0(2) . . . . ?
C22 C23 C24 C19 -2(2) . . . . ?
C24 C19 C20 C21 -0.7(16) . . . . ?
C25 P1 C13 C14 -102.7(8) . . . . ?
C25 P1 C13 C18 78.3(8) . . . . ?
C25 P1 C19 C20 -174.3(8) . . . . ?
C25 P1 C19 C24 6.7(10) . . . . ?
C25 C26 C27 C28 -1.8(14) . . . . ?
C26 C25 C30 O2 -177.8(8) . . . . ?
C26 C25 C30 C29 3.0(12) . . . . ?
C26 C27 C28 C29 -1.0(15) . . . . ?
C27 C28 C29 C30 4.5(13) . . . . ?
C27 C28 C29 C31 178.3(9) . . . . ?
C28 C29 C30 O2 175.2(8) . . . . ?
C28 C29 C30 C25 -5.7(12) . . . . ?
C28 C29 C31 C29 159.0(6) . . . 4_575 ?
C28 C29 C31 C32 -81.0(11) . . . . ?
C28 C29 C31 C33 40.8(13) . . . . ?
C30 O2 C30 C25 -150.3(6) 4_575 . . . ?
C30 O2 C30 C29 28.9(14) 4_575 . . . ?
C30 C25 C26 C27 0.9(13) . . . . ?
C30 C29 C31 C29 -27.4(13) . . . 4_575 ?
C30 C29 C31 C32 92.6(10) . . . . ?
C30 C29 C31 C33 -145.6(8) . . . . ?
C31 C29 C30 O2 1.2(12) . . . . ?
C31 C29 C30 C25 -179.7(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
