# Supplementary Information (SI) for CrystEngComm.
# 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 2349961'
loop_
_audit_author_name
_audit_author_address
'Zhendong Xue'
;Jiangsu University of Science and Technology
China
;
_audit_update_record             
;
2024-04-22 deposited with the CCDC.	2024-12-16 downloaded from the CCDC.
;
_audit_creation_date             2021-08-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_chemical_formula_moiety         'C39 Cu I N2 P2'
_chemical_formula_sum            'C39 Cu I N2 P2'
_chemical_formula_weight         748.85
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
I -0.41187 1.83264 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07119989395
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   13.1546(3)
_cell_length_b                   12.9738(3)
_cell_length_c                   21.2555(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.043(2)
_cell_angle_gamma                90
_cell_volume                     3560.40(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6116
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.90
_cell_measurement_theta_min      2.31
_exptl_absorpt_coefficient_mu    1.597
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.3969
_exptl_crystal_density_meas      .
_exptl_crystal_description       block
_exptl_crystal_F_000             1440.9813
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25378
_diffrn_reflns_theta_full        25.3498
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.31
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.9986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -15
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              -11
_reflns_number_gt                5003
_reflns_number_total             6516
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         0.6638
_refine_diff_density_min         -0.5362
_refine_diff_density_rms         0.1119
_refine_ls_d_res_high            0.8300
_refine_ls_d_res_low             8.8335
_refine_ls_goodness_of_fit_ref   1.2909
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6516
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.2909
_refine_ls_shift/su_max          0.0261
_refine_ls_shift/su_mean         0.0025
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0322P)²+3.6353P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1068
_olex2_refinement_description    
;
1. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.005 and
sigma for terminal atoms of 0.01
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
I1 I 0.78684(3) 1.00524(2) 0.108670(15) 0.05197(12) Uani 1.000000 . U
Cu2 Cu 0.83776(4) 0.80687(4) 0.13002(3) 0.04146(15) Uani 1.000000 . U
P3 P 1.00444(9) 0.80057(9) 0.18328(5) 0.0401(3) Uani 1.000000 . U
P4 P 0.77798(9) 0.71951(9) 0.03714(6) 0.0410(3) Uani 1.000000 . U
N1 N 0.7426(3) 0.7640(3) 0.19256(19) 0.0543(10) Uani 1.000000 . U
C3 C 1.0361(4) 0.8888(3) 0.2512(2) 0.0454(11) Uani 1.000000 . U
C4 C 0.8328(3) 0.7535(3) -0.0324(2) 0.0440(11) Uani 1.000000 . U
C5 C 1.1098(3) 0.8260(3) 0.1406(2) 0.0405(10) Uani 1.000000 . U
C6 C 0.6382(3) 0.7335(3) 0.0070(2) 0.0421(10) Uani 1.000000 . U
C7 C 1.0992(4) 0.9145(4) 0.1023(2) 0.0545(13) Uani 1.000000 . U
C8 C 1.0372(3) 0.6733(4) 0.2181(2) 0.0469(11) Uani 1.000000 . U
C9 C 1.1983(4) 0.7651(4) 0.1456(3) 0.0569(13) Uani 1.000000 . U
C10 C 1.1769(4) 0.9400(4) 0.0679(2) 0.0619(14) Uani 1.000000 . U
C11 C 0.9323(4) 0.7944(4) -0.0210(3) 0.0554(13) Uani 1.000000 . U
C12 C 1.0302(4) 0.5903(4) 0.1752(3) 0.0632(15) Uani 1.000000 . U
C14 C 0.7793(4) 0.7420(5) -0.0954(3) 0.0686(16) Uani 1.000000 . U
C15 C 0.5685(4) 0.6525(4) 0.0029(3) 0.0705(16) Uani 1.000000 . U
C17 C 0.7605(5) 0.6941(4) 0.2387(3) 0.0666(15) Uani 1.000000 . U
C18 C 0.7970(3) 0.5797(4) 0.0445(2) 0.0492(12) Uani 1.000000 . U
C19 C 0.9251(5) 0.8149(5) -0.1347(3) 0.0758(17) Uani 1.000000 . U
C21 C 0.4273(4) 0.7675(5) -0.0381(3) 0.0664(15) Uani 1.000000 . U
C22 C 0.6020(4) 0.8317(4) -0.0104(3) 0.0612(14) Uani 1.000000 . U
C23 C 1.2630(4) 0.8792(5) 0.0715(3) 0.0635(14) Uani 1.000000 . U
C24 C 0.9578(5) 0.9158(5) 0.2835(3) 0.0789(18) Uani 1.000000 . U
C25 C 0.8268(5) 0.3694(5) 0.0666(5) 0.094(2) Uani 1.000000 . U
C26 C 1.2753(4) 0.7928(5) 0.1102(3) 0.0714(16) Uani 1.000000 . U
C27 C 1.0634(5) 0.6567(5) 0.2838(3) 0.0750(17) Uani 1.000000 . U
C29 C 0.9786(4) 0.8250(4) -0.0722(3) 0.0653(15) Uani 1.000000 . U
C31 C 0.7730(4) 0.5340(4) 0.0992(3) 0.0656(15) Uani 1.000000 . U
C33 C 1.1348(4) 0.9293(4) 0.2710(3) 0.0617(14) Uani 1.000000 . U
C34 C 0.4963(4) 0.8485(4) -0.0340(3) 0.0676(15) Uani 1.000000 . U
N35 N 0.6771(4) 0.6827(4) 0.2657(2) 0.0833(15) Uani 1.000000 . U
C36 C 0.4626(4) 0.6699(5) -0.0192(3) 0.0825(19) Uani 1.000000 . U
C37 C 0.8374(5) 0.5208(4) -0.0002(3) 0.0771(18) Uani 1.000000 . U
C38 C 1.0528(5) 0.4901(4) 0.1976(4) 0.0795(19) Uani 1.000000 . U
C39 C 0.8520(6) 0.4139(5) 0.0115(4) 0.099(2) Uani 1.000000 . U
C41 C 0.8257(5) 0.7730(6) -0.1469(3) 0.0825(19) Uani 1.000000 . U
C44 C 1.1562(5) 0.9955(5) 0.3238(3) 0.0753(17) Uani 1.000000 . U
C48 C 0.7882(5) 0.4265(5) 0.1098(4) 0.082(2) Uani 1.000000 . U
C49 C 0.6442(5) 0.7982(5) 0.1898(3) 0.087(2) Uani 1.000000 . U
C52 C 1.0790(6) 1.0221(5) 0.3564(3) 0.0807(19) Uani 1.000000 . U
C53 C 1.0856(6) 0.5557(6) 0.3059(4) 0.105(3) Uani 1.000000 . U
C54 C 0.9798(6) 0.9819(6) 0.3366(3) 0.097(2) Uani 1.000000 . U
C61 C 0.6021(6) 0.7462(6) 0.2344(4) 0.117(3) Uani 1.000000 . U
C2 C 1.0810(5) 0.4736(5) 0.2635(4) 0.095(2) Uani 1.000000 . U


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 Cu2 2.6762(6) . ?
Cu2 P3 2.2683(12) . ?
Cu2 P4 2.2816(13) . ?
Cu2 N1 2.069(4) . ?
P3 C3 1.827(5) . ?
P3 C5 1.826(5) . ?
P3 C8 1.827(5) . ?
P4 C4 1.819(5) . ?
P4 C6 1.837(4) . ?
P4 C18 1.834(5) . ?
N1 C17 1.324(6) . ?
N1 C49 1.360(7) . ?
C3 C24 1.388(7) . ?
C3 C33 1.389(7) . ?
C4 C11 1.390(6) . ?
C4 C14 1.396(7) . ?
C5 C7 1.399(6) . ?
C5 C9 1.394(6) . ?
C6 C15 1.386(7) . ?
C6 C22 1.385(6) . ?
C7 C10 1.406(7) . ?
C8 C12 1.403(7) . ?
C8 C27 1.390(7) . ?
C9 C26 1.419(7) . ?
C10 C23 1.370(8) . ?
C11 C29 1.403(7) . ?
C12 C38 1.397(7) . ?
C14 C41 1.410(8) . ?
C15 C36 1.400(7) . ?
C17 N35 1.339(7) . ?
C18 C31 1.393(7) . ?
C18 C37 1.401(7) . ?
C19 C29 1.384(8) . ?
C19 C41 1.394(9) . ?
C21 C34 1.381(8) . ?
C21 C36 1.382(8) . ?
C22 C34 1.403(7) . ?
C23 C26 1.382(8) . ?
C24 C54 1.402(8) . ?
C25 C39 1.400(11) . ?
C25 C48 1.353(10) . ?
C27 C53 1.404(9) . ?
C31 C48 1.421(8) . ?
C33 C44 1.398(7) . ?
N35 C61 1.357(9) . ?
C37 C39 1.416(9) . ?
C38 C2 1.394(10) . ?
C44 C52 1.379(9) . ?
C49 C61 1.364(8) . ?
C52 C54 1.393(9) . ?
C53 C2 1.389(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P3 Cu2 I1 107.81(4) . . ?
P4 Cu2 I1 107.30(4) . . ?
P4 Cu2 P3 123.64(5) . . ?
N1 Cu2 I1 101.81(12) . . ?
N1 Cu2 P3 108.39(12) . . ?
N1 Cu2 P4 105.78(12) . . ?
C3 P3 Cu2 115.09(16) . . ?
C5 P3 Cu2 119.92(14) . . ?
C5 P3 C3 101.5(2) . . ?
C8 P3 Cu2 111.42(15) . . ?
C8 P3 C3 104.2(2) . . ?
C8 P3 C5 102.8(2) . . ?
C4 P4 Cu2 117.26(15) . . ?
C6 P4 Cu2 114.10(14) . . ?
C6 P4 C4 102.7(2) . . ?
C18 P4 Cu2 113.51(16) . . ?
C18 P4 C4 103.9(2) . . ?
C18 P4 C6 103.8(2) . . ?
C17 N1 Cu2 128.1(4) . . ?
C49 N1 Cu2 125.0(4) . . ?
C49 N1 C17 106.7(5) . . ?
C24 C3 P3 118.1(4) . . ?
C33 C3 P3 122.3(4) . . ?
C33 C3 C24 119.6(5) . . ?
C11 C4 P4 117.2(4) . . ?
C14 C4 P4 123.2(4) . . ?
C14 C4 C11 119.6(5) . . ?
C7 C5 P3 115.9(3) . . ?
C9 C5 P3 124.2(4) . . ?
C9 C5 C7 119.9(4) . . ?
C15 C6 P4 123.6(4) . . ?
C22 C6 P4 117.0(4) . . ?
C22 C6 C15 119.4(4) . . ?
C10 C7 C5 119.6(5) . . ?
C12 C8 P3 116.7(4) . . ?
C27 C8 P3 122.7(4) . . ?
C27 C8 C12 120.5(5) . . ?
C26 C9 C5 119.1(5) . . ?
C23 C10 C7 120.8(5) . . ?
C29 C11 C4 120.4(5) . . ?
C38 C12 C8 120.6(5) . . ?
C41 C14 C4 120.0(5) . . ?
C36 C15 C6 120.2(5) . . ?
N35 C17 N1 110.4(5) . . ?
C31 C18 P4 116.3(4) . . ?
C37 C18 P4 123.0(4) . . ?
C37 C18 C31 120.7(5) . . ?
C41 C19 C29 120.1(5) . . ?
C36 C21 C34 119.9(5) . . ?
C34 C22 C6 120.4(5) . . ?
C26 C23 C10 120.1(5) . . ?
C54 C24 C3 119.6(6) . . ?
C48 C25 C39 121.4(6) . . ?
C23 C26 C9 120.5(5) . . ?
C53 C27 C8 118.4(6) . . ?
C19 C29 C11 120.1(5) . . ?
C48 C31 C18 120.1(6) . . ?
C44 C33 C3 120.5(5) . . ?
C22 C34 C21 119.9(5) . . ?
C61 N35 C17 107.6(5) . . ?
C21 C36 C15 120.1(5) . . ?
C39 C37 C18 118.1(6) . . ?
C2 C38 C12 118.9(6) . . ?
C37 C39 C25 120.3(7) . . ?
C19 C41 C14 119.8(6) . . ?
C52 C44 C33 120.2(6) . . ?
C31 C48 C25 119.3(7) . . ?
C61 C49 N1 108.6(6) . . ?
C54 C52 C44 119.4(6) . . ?
C2 C53 C27 121.2(6) . . ?
C52 C54 C24 120.6(6) . . ?
C49 C61 N35 106.7(6) . . ?
C53 C2 C38 120.3(6) . . ?

_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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2349962'
loop_
_audit_author_name
_audit_author_address
'Xue Zhendong'
;Jiangsu University of Science and Technology
China
;
_audit_update_record             
;
2024-04-22 deposited with the CCDC.	2024-12-16 downloaded from the CCDC.
;
_audit_creation_date             2023-03-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H36 Cu I N2 P2'
_chemical_formula_sum            'C40 H36 Cu I N2 P2'
_chemical_formula_weight         797.09
_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'
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'
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.6749(5)
_cell_length_b                   12.6744(5)
_cell_length_c                   21.4637(8)
_cell_angle_alpha                90
_cell_angle_beta                 102.349(2)
_cell_angle_gamma                90
_cell_volume                     3634.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4542
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.85
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.569
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1608
_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  0.0648
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27713
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.736
_diffrn_reflns_theta_min         2.546
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4983
_reflns_number_total             7709
_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 V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         7709
_refine_ls_number_restraints     691
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0349P)²+1.8767P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0961
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.005 and
sigma for terminal atoms of 0.01
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C7(H7), C8(H8), N10(H10), C11(H11), C12(H12), C14(H14), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C25(H25), C27(H27), C28(H28),
  C29(H29), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36),
 C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45),
  C49(H49), C50(H50)
4.b Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C)
;
_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 0.30994(2) 0.98878(2) 0.11030(2) 0.04521(10) Uani 1 1 d . U . . .
Cu2 Cu 0.34377(4) 1.19676(4) 0.13455(2) 0.03832(14) Uani 1 1 d . U . . .
P3 P 0.50915(8) 1.20161(8) 0.18267(5) 0.0367(2) Uani 1 1 d . U . . .
P4 P 0.27762(8) 1.28398(8) 0.04131(5) 0.0378(3) Uani 1 1 d . U . . .
C1 C 0.5581(4) 1.5180(4) 0.1901(3) 0.0712(12) Uani 1 1 d . U . . .
H1 H 0.546566 1.573039 0.160758 0.085 Uiso 1 1 calc R . . . .
N2 N 0.2455(3) 1.2317(3) 0.19323(16) 0.0491(8) Uani 1 1 d . U . . .
C3 C 0.3320(3) 1.2542(3) -0.02676(19) 0.0419(8) Uani 1 1 d . U . . .
C4 C 0.5489(3) 1.3321(3) 0.2134(2) 0.0452(9) Uani 1 1 d . U . . .
C5 C 0.6063(3) 1.1697(3) 0.13880(18) 0.0381(8) Uani 1 1 d . U . . .
C7 C 0.6923(3) 1.2297(4) 0.1424(2) 0.0500(10) Uani 1 1 d . U . . .
H7 H 0.702957 1.288775 0.168661 0.060 Uiso 1 1 calc R . . . .
C8 C 0.0720(3) 1.3398(4) 0.0077(2) 0.0639(11) Uani 1 1 d . U . . .
H8 H 0.090911 1.407812 0.021522 0.077 Uiso 1 1 calc R . . . .
N10 N 0.1617(3) 1.3067(3) 0.25724(19) 0.0637(10) Uani 1 1 d . U . . .
H10 H 0.147632 1.347035 0.286334 0.076 Uiso 1 1 calc R . . . .
C11 C 0.5944(3) 1.0811(3) 0.10039(19) 0.0459(9) Uani 1 1 d . U . . .
H11 H 0.537929 1.039120 0.097802 0.055 Uiso 1 1 calc R . . . .
C12 C 0.4293(3) 1.2170(4) -0.0154(2) 0.0496(10) Uani 1 1 d . U . . .
H12 H 0.464889 1.209945 0.026427 0.060 Uiso 1 1 calc R . . . .
C13 C 0.2890(3) 1.4272(3) 0.0493(2) 0.0470(9) Uani 1 1 d . U . . .
C14 C 0.3121(4) 1.6417(4) 0.0720(3) 0.0743(12) Uani 1 1 d . U . . .
H14 H 0.319864 1.713830 0.079462 0.089 Uiso 1 1 calc R . . . .
C15 C 0.2495(3) 1.3026(4) 0.2390(2) 0.0544(10) Uani 1 1 d . U . . .
C17 C 0.4746(4) 1.1904(4) -0.0644(2) 0.0567(11) Uani 1 1 d . U . . .
H17 H 0.540075 1.165531 -0.055422 0.068 Uiso 1 1 calc R . . . .
C18 C 0.6343(4) 1.0674(4) 0.2711(2) 0.0572(11) Uani 1 1 d . U . . .
H18 H 0.683905 1.080221 0.248445 0.069 Uiso 1 1 calc R . . . .
C19 C 0.2819(4) 1.2657(4) -0.0903(2) 0.0545(10) Uani 1 1 d . U . . .
H19 H 0.216771 1.291654 -0.099790 0.065 Uiso 1 1 calc R . . . .
C20 C 0.2636(4) 1.4727(4) 0.1020(2) 0.0597(11) Uani 1 1 d . U . . .
H20 H 0.238392 1.430873 0.130459 0.072 Uiso 1 1 calc R . . . .
C21 C 0.5826(4) 0.9813(4) 0.3568(3) 0.0749(13) Uani 1 1 d . U . . .
H21 H 0.596652 0.937327 0.392295 0.090 Uiso 1 1 calc R . . . .
C22 C 0.5410(3) 1.1138(3) 0.25165(19) 0.0463(9) Uani 1 1 d . U . . .
C23 C 0.4237(4) 1.2002(4) -0.1265(2) 0.0596(11) Uani 1 1 d . U . . .
H23 H 0.453925 1.180574 -0.159618 0.072 Uiso 1 1 calc R . . . .
C25 C 0.5926(3) 1.3541(4) 0.2765(2) 0.0604(11) Uani 1 1 d . U . . .
H25 H 0.605098 1.300066 0.306487 0.072 Uiso 1 1 calc R . . . .
C27 C 0.5315(3) 1.4155(4) 0.1711(2) 0.0564(10) Uani 1 1 d . U . . .
H27 H 0.501121 1.402602 0.128757 0.068 Uiso 1 1 calc R . . . .
C28 C -0.0585(4) 1.2185(5) -0.0361(3) 0.0712(12) Uani 1 1 d . U . . .
H28 H -0.125957 1.204072 -0.051614 0.085 Uiso 1 1 calc R . . . .
C29 C 0.6647(3) 1.0537(4) 0.0659(2) 0.0520(10) Uani 1 1 d . U . . .
H29 H 0.655886 0.993209 0.040800 0.062 Uiso 1 1 calc R . . . .
C30 C 0.7623(4) 1.2024(4) 0.1073(2) 0.0566(10) Uani 1 1 d . U . . .
H30 H 0.819555 1.243206 0.110093 0.068 Uiso 1 1 calc R . . . .
C31 C 0.4685(4) 1.0908(4) 0.2852(2) 0.0657(11) Uani 1 1 d . U . . .
H31 H 0.404754 1.119544 0.272510 0.079 Uiso 1 1 calc R . . . .
C33 C 0.0989(4) 1.2359(4) 0.2217(2) 0.0726(12) Uani 1 1 d . U . . .
H33 H 0.032857 1.222101 0.223828 0.087 Uiso 1 1 calc R . . . .
C34 C 0.1514(4) 1.1899(4) 0.1829(2) 0.0619(11) Uani 1 1 d . U . . .
H34 H 0.127218 1.137429 0.153294 0.074 Uiso 1 1 calc R . . . .
C35 C 0.3380(4) 1.5991(4) 0.0197(3) 0.0751(12) Uani 1 1 d . U . . .
H35 H 0.362565 1.642066 -0.008564 0.090 Uiso 1 1 calc R . . . .
C36 C 0.3277(4) 1.4912(4) 0.0084(2) 0.0643(11) Uani 1 1 d . U . . .
H36 H 0.346964 1.462022 -0.026850 0.077 Uiso 1 1 calc R . . . .
C37 C 0.2754(4) 1.5812(4) 0.1131(3) 0.0687(12) Uani 1 1 d . U . . .
H37 H 0.258023 1.611263 0.148733 0.082 Uiso 1 1 calc R . . . .
C38 C 0.3285(4) 1.2388(4) -0.1393(2) 0.0624(11) Uani 1 1 d . U . . .
H38 H 0.294499 1.247222 -0.181378 0.075 Uiso 1 1 calc R . . . .
C40 C 0.6542(4) 1.0019(4) 0.3240(2) 0.0707(12) Uani 1 1 d . U . . .
H40 H 0.717349 0.972035 0.337021 0.085 Uiso 1 1 calc R . . . .
C41 C 0.1122(4) 1.1628(4) -0.0107(2) 0.0626(11) Uani 1 1 d . U . . .
H41 H 0.159019 1.109069 -0.008892 0.075 Uiso 1 1 calc R . . . .
C42 C 0.7477(3) 1.1156(4) 0.0684(2) 0.0523(10) Uani 1 1 d . U . . .
H42 H 0.793852 1.098704 0.043806 0.063 Uiso 1 1 calc R . . . .
C43 C 0.6177(4) 1.4574(5) 0.2947(3) 0.0749(13) Uani 1 1 d . U . . .
H43 H 0.646543 1.472088 0.337112 0.090 Uiso 1 1 calc R . . . .
C44 C 0.6012(4) 1.5367(5) 0.2521(3) 0.0773(13) Uani 1 1 d . U . . .
H44 H 0.619481 1.605160 0.265329 0.093 Uiso 1 1 calc R . . . .
C45 C 0.0110(4) 1.1417(4) -0.0343(3) 0.0721(12) Uani 1 1 d . U . . .
H45 H -0.009051 1.074333 -0.048825 0.087 Uiso 1 1 calc R . . . .
C47 C 0.3347(4) 1.3717(5) 0.2673(3) 0.0860(17) Uani 1 1 d . U . . .
H47A H 0.383203 1.331809 0.296975 0.129 Uiso 1 1 calc GR . . . .
H47B H 0.311085 1.429332 0.289046 0.129 Uiso 1 1 calc GR . . . .
H47C H 0.364950 1.398621 0.234081 0.129 Uiso 1 1 calc GR . . . .
C49 C -0.0289(4) 1.3160(5) -0.0153(3) 0.0753(13) Uani 1 1 d . U . . .
H49 H -0.076634 1.368540 -0.016340 0.090 Uiso 1 1 calc R . . . .
C50 C 0.4902(4) 1.0245(5) 0.3383(3) 0.0774(13) Uani 1 1 d . U . . .
H50 H 0.441046 1.009827 0.361004 0.093 Uiso 1 1 calc R . . . .
C62 C 0.1436(3) 1.2627(3) 0.01010(19) 0.0437(9) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu2 2.7074(6) . ?
Cu2 P3 2.2773(11) . ?
Cu2 P4 2.2960(12) . ?
Cu2 N2 2.077(3) . ?
P3 C4 1.820(4) . ?
P3 C5 1.831(4) . ?
P3 C22 1.829(4) . ?
P4 C3 1.815(4) . ?
P4 C13 1.827(4) . ?
P4 C62 1.831(4) . ?
C1 C27 1.386(6) . ?
C1 C44 1.357(7) . ?
N2 C15 1.324(5) . ?
N2 C34 1.365(5) . ?
C3 C12 1.383(6) . ?
C3 C19 1.398(5) . ?
C4 C25 1.387(6) . ?
C4 C27 1.381(6) . ?
C5 C7 1.389(5) . ?
C5 C11 1.382(5) . ?
C7 C30 1.382(6) . ?
C8 C49 1.396(6) . ?
C8 C62 1.377(6) . ?
N10 C15 1.341(5) . ?
N10 C33 1.358(6) . ?
C11 C29 1.378(6) . ?
C12 C17 1.371(6) . ?
C13 C20 1.378(6) . ?
C13 C36 1.381(6) . ?
C14 C35 1.359(7) . ?
C14 C37 1.344(7) . ?
C15 C47 1.480(6) . ?
C17 C23 1.371(6) . ?
C18 C22 1.386(6) . ?
C18 C40 1.386(6) . ?
C19 C38 1.382(6) . ?
C20 C37 1.398(7) . ?
C21 C40 1.347(7) . ?
C21 C50 1.357(7) . ?
C22 C31 1.376(6) . ?
C23 C38 1.363(6) . ?
C25 C43 1.388(7) . ?
C28 C45 1.355(7) . ?
C28 C49 1.346(7) . ?
C29 C42 1.370(6) . ?
C30 C42 1.370(6) . ?
C31 C50 1.395(6) . ?
C33 C34 1.345(6) . ?
C35 C36 1.390(6) . ?
C41 C45 1.395(6) . ?
C41 C62 1.380(6) . ?
C43 C44 1.345(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
P3 Cu2 I1 103.05(3) . . ?
P3 Cu2 P4 123.38(4) . . ?
P4 Cu2 I1 106.38(3) . . ?
N2 Cu2 I1 102.58(10) . . ?
N2 Cu2 P3 115.34(10) . . ?
N2 Cu2 P4 103.92(11) . . ?
C4 P3 Cu2 112.30(14) . . ?
C4 P3 C5 101.21(19) . . ?
C4 P3 C22 105.0(2) . . ?
C5 P3 Cu2 121.37(13) . . ?
C22 P3 Cu2 113.08(15) . . ?
C22 P3 C5 102.05(19) . . ?
C3 P4 Cu2 116.64(14) . . ?
C3 P4 C13 104.0(2) . . ?
C3 P4 C62 103.01(19) . . ?
C13 P4 Cu2 112.74(14) . . ?
C13 P4 C62 103.8(2) . . ?
C62 P4 Cu2 115.14(14) . . ?
C44 C1 C27 118.9(5) . . ?
C15 N2 Cu2 131.7(3) . . ?
C15 N2 C34 105.8(4) . . ?
C34 N2 Cu2 121.9(3) . . ?
C12 C3 P4 118.3(3) . . ?
C12 C3 C19 117.4(4) . . ?
C19 C3 P4 124.3(3) . . ?
C25 C4 P3 124.8(4) . . ?
C27 C4 P3 117.5(3) . . ?
C27 C4 C25 117.7(4) . . ?
C7 C5 P3 123.3(3) . . ?
C11 C5 P3 118.7(3) . . ?
C11 C5 C7 117.9(4) . . ?
C30 C7 C5 120.6(4) . . ?
C62 C8 C49 120.1(5) . . ?
C15 N10 C33 108.0(4) . . ?
C29 C11 C5 121.2(4) . . ?
C17 C12 C3 121.6(4) . . ?
C20 C13 P4 117.5(3) . . ?
C20 C13 C36 118.3(4) . . ?
C36 C13 P4 124.1(4) . . ?
C37 C14 C35 121.0(5) . . ?
N2 C15 N10 110.2(4) . . ?
N2 C15 C47 127.6(4) . . ?
N10 C15 C47 122.2(4) . . ?
C12 C17 C23 120.3(5) . . ?
C40 C18 C22 120.5(5) . . ?
C38 C19 C3 120.4(4) . . ?
C13 C20 C37 120.8(5) . . ?
C40 C21 C50 120.2(5) . . ?
C18 C22 P3 123.1(3) . . ?
C31 C22 P3 118.7(3) . . ?
C31 C22 C18 118.2(4) . . ?
C38 C23 C17 119.5(5) . . ?
C4 C25 C43 119.6(5) . . ?
C4 C27 C1 121.8(5) . . ?
C49 C28 C45 119.4(5) . . ?
C42 C29 C11 120.1(4) . . ?
C42 C30 C7 120.4(4) . . ?
C22 C31 C50 120.3(5) . . ?
C34 C33 N10 106.1(4) . . ?
C33 C34 N2 109.9(4) . . ?
C14 C35 C36 120.0(5) . . ?
C13 C36 C35 120.3(5) . . ?
C14 C37 C20 119.6(5) . . ?
C23 C38 C19 120.7(5) . . ?
C21 C40 C18 120.5(5) . . ?
C62 C41 C45 120.7(5) . . ?
C30 C42 C29 119.7(4) . . ?
C44 C43 C25 121.2(5) . . ?
C43 C44 C1 120.7(6) . . ?
C28 C45 C41 120.5(5) . . ?
C28 C49 C8 121.4(5) . . ?
C21 C50 C31 120.3(5) . . ?
C8 C62 P4 123.9(4) . . ?
C8 C62 C41 118.0(4) . . ?
C41 C62 P4 118.1(3) . . ?

_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_1_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2349964'
loop_
_audit_author_name
_audit_author_address
'Xue Zhendong'
;Jiangsu University of Science and Technology
China
;
_audit_update_record             
;
2024-04-22 deposited with the CCDC.	2024-12-16 downloaded from the CCDC.
;
_audit_creation_date             2023-03-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H35 Cu I N2 P2'
_chemical_formula_sum            'C40 H34 Cu I N2 P2'
_chemical_formula_weight         795.07
_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'
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.4509(6)
_cell_length_b                   12.8405(5)
_cell_length_c                   21.9611(9)
_cell_angle_alpha                90
_cell_angle_beta                 103.322(2)
_cell_angle_gamma                90
_cell_volume                     3691.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.470
_cell_measurement_theta_min      2.480
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.544
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_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  0.0207
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            36933
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.513
_diffrn_reflns_theta_min         2.222
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6928
_reflns_number_total             8433
_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 V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.061
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         8433
_refine_ls_number_restraints     706
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0333
_refine_ls_restrained_S_all      1.164
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0337P)²+3.3069P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0845
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.005 and
sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: C43(0.5) H43A(0.5) H43B(0.5) H43C(0.5) C44(0.5) H44A(0.5)
 H44B(0.5) H44C(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C0AA(H0AA), C14(H14), C30(H30), N2(H2), C8(H8), C15(H15), C21(H21),
 C26(H26), C9(H9), C27(H27), C10(H10), C3(H3), C4(H4), C22(H22), C31(H31),
 C5(H5), C23(H23), C24(H24), C16(H16), C28(H28), C32(H32), C6(H6), C11(H11),
 C17(H17), C18(H18), C12(H12), C34(H34), C39(H39), C40(H40), C41(H41), C42(H42)
5.b Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C44(H44A,H44B,H44C)
;
_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 0.19906(2) 1.01338(2) 0.89379(2) 0.05109(7) Uani 1 1 d . U . . .
Cu2 Cu 0.15778(3) 0.81244(3) 0.86621(2) 0.04564(9) Uani 1 1 d . U . . .
P3 P 0.22232(5) 0.71902(5) 0.95524(3) 0.04379(16) Uani 1 1 d . U . . .
P4 P -0.00963(5) 0.80846(6) 0.81451(3) 0.04486(16) Uani 1 1 d . U . . .
C19 C 0.3593(2) 0.7351(2) 0.98889(14) 0.0483(6) Uani 1 1 d . U . . .
C29 C 0.2078(2) 0.5777(2) 0.94507(15) 0.0543(6) Uani 1 1 d . U . . .
C13 C -0.0434(2) 0.8956(2) 0.74708(13) 0.0520(6) Uani 1 1 d . U . . .
C7 C -0.0448(2) 0.6799(2) 0.78106(15) 0.0566(7) Uani 1 1 d . U . . .
C25 C 0.1662(2) 0.7476(2) 1.02084(14) 0.0490(6) Uani 1 1 d . U . . .
C1 C -0.1099(2) 0.8347(2) 0.85624(13) 0.0472(6) Uani 1 1 d . U . . .
C20 C 0.4310(2) 0.6573(3) 0.99151(17) 0.0675(8) Uani 1 1 d . U . . .
H20 H 0.410041 0.591103 0.976869 0.081 Uiso 1 1 calc R . . . .
C0AA C -0.1013(2) 0.9233(2) 0.89274(15) 0.0561(7) Uani 1 1 d . U . . .
H0AA H -0.046868 0.968492 0.893838 0.067 Uiso 1 1 calc R . . . .
C14 C -0.0910(4) 1.0156(3) 0.6389(2) 0.0873(10) Uani 1 1 d . U . . .
H14 H -0.107265 1.054988 0.602363 0.105 Uiso 1 1 calc R . . . .
N1 N 0.2436(2) 0.7679(2) 0.80407(12) 0.0650(7) Uani 1 1 d . U . . .
C30 C 0.2317(3) 0.5332(3) 0.89315(19) 0.0674(8) Uani 1 1 d . U . . .
H30 H 0.257578 0.574541 0.865650 0.081 Uiso 1 1 calc R . . . .
N2 N 0.2977(3) 0.6762(3) 0.73514(14) 0.0780(8) Uani 1 1 d . U . . .
H2 H 0.297180 0.633873 0.704733 0.094 Uiso 1 1 calc R . . . .
C8 C -0.0308(3) 0.5958(3) 0.82118(19) 0.0699(8) Uani 1 1 d . U . . .
H8 H -0.004127 0.606271 0.863711 0.084 Uiso 1 1 calc R . . . .
C15 C -0.1408(3) 0.9359(3) 0.72529(16) 0.0640(8) Uani 1 1 d . U . . .
H15 H -0.191233 0.922825 0.747019 0.077 Uiso 1 1 calc R . . . .
C21 C 0.3933(3) 0.8331(3) 1.01024(17) 0.0665(8) Uani 1 1 d . U . . .
H21 H 0.346617 0.887160 1.008305 0.080 Uiso 1 1 calc R . . . .
C26 C 0.0687(2) 0.7891(3) 1.00820(16) 0.0578(7) Uani 1 1 d . U . . .
H26 H 0.034534 0.800030 0.966811 0.069 Uiso 1 1 calc R . . . .
C9 C -0.0824(3) 0.6621(3) 0.71776(19) 0.0828(10) Uani 1 1 d . U . . .
H9 H -0.090361 0.717139 0.689532 0.099 Uiso 1 1 calc R . . . .
C27 C 0.0212(3) 0.8145(3) 1.05522(18) 0.0696(8) Uani 1 1 d . U . . .
H27 H -0.044513 0.842157 1.045592 0.084 Uiso 1 1 calc R . . . .
C10 C -0.0559(3) 0.4957(3) 0.7990(2) 0.0866(10) Uani 1 1 d . U . . .
H10 H -0.045293 0.439449 0.826432 0.104 Uiso 1 1 calc R . . . .
C3 C -0.2515(3) 0.8804(3) 0.92726(16) 0.0643(8) Uani 1 1 d . U . . .
H3 H -0.297961 0.894692 0.951629 0.077 Uiso 1 1 calc R . . . .
C4 C -0.1933(2) 0.7704(3) 0.85486(16) 0.0618(7) Uani 1 1 d . U . . .
H4 H -0.202620 0.711431 0.829599 0.074 Uiso 1 1 calc R . . . .
C22 C 0.5341(3) 0.6767(3) 1.0157(2) 0.0797(9) Uani 1 1 d . U . . .
H22 H 0.581559 0.623572 1.017089 0.096 Uiso 1 1 calc R . . . .
C31 C 0.1686(3) 0.5145(3) 0.9854(2) 0.0767(9) Uani 1 1 d . U . . .
H31 H 0.151406 0.542642 1.020585 0.092 Uiso 1 1 calc R . . . .
C5 C -0.1717(3) 0.9462(3) 0.92767(16) 0.0635(7) Uani 1 1 d . U . . .
H5 H -0.164790 1.006739 0.951543 0.076 Uiso 1 1 calc R . . . .
C23 C 0.5662(3) 0.7733(3) 1.03755(19) 0.0768(9) Uani 1 1 d . U . . .
H23 H 0.635174 0.785760 1.054349 0.092 Uiso 1 1 calc R . . . .
C24 C 0.4971(3) 0.8514(3) 1.03467(19) 0.0783(9) Uani 1 1 d . U . . .
H24 H 0.519072 0.917534 1.049082 0.094 Uiso 1 1 calc R . . . .
C33 C 0.3463(3) 0.7870(3) 0.80959(17) 0.0717(8) Uani 1 1 d . U . . .
C16 C 0.0059(4) 0.9779(4) 0.6599(2) 0.0883(10) Uani 1 1 d . U . . .
H16 H 0.055635 0.991879 0.637773 0.106 Uiso 1 1 calc R . . . .
C28 C 0.2148(3) 0.7315(3) 1.08335(16) 0.0679(8) Uani 1 1 d . U . . .
H28 H 0.280033 0.702918 1.093495 0.081 Uiso 1 1 calc R . . . .
C32 C 0.1552(3) 0.4076(3) 0.9723(2) 0.0921(11) Uani 1 1 d . U . . .
H32 H 0.128910 0.364917 0.998992 0.111 Uiso 1 1 calc R . . . .
C6 C -0.2623(3) 0.7931(3) 0.89061(18) 0.0710(8) Uani 1 1 d . U . . .
H6 H -0.317050 0.748462 0.889793 0.085 Uiso 1 1 calc R . . . .
C11 C -0.0959(4) 0.4807(3) 0.7373(3) 0.0978(12) Uani 1 1 d . U . . .
H11 H -0.115243 0.414091 0.722603 0.117 Uiso 1 1 calc R . . . .
C17 C 0.0303(3) 0.9187(3) 0.71448(16) 0.0733(9) Uani 1 1 d . U . . .
H17 H 0.096718 0.894457 0.729080 0.088 Uiso 1 1 calc R . . . .
C18 C -0.1633(3) 0.9956(3) 0.67110(19) 0.0785(9) Uani 1 1 d . U . . .
H18 H -0.228854 1.022163 0.656810 0.094 Uiso 1 1 calc R . . . .
C12 C -0.1081(4) 0.5614(4) 0.6967(2) 0.1030(12) Uani 1 1 d . U . . .
H12 H -0.133907 0.549431 0.654210 0.124 Uiso 1 1 calc R . . . .
C34 C 0.2176(3) 0.7003(3) 0.75847(17) 0.0736(9) Uani 1 1 d . U . . .
H34 H 0.152308 0.672938 0.744377 0.088 Uiso 1 1 calc R . . . .
C35 C 0.3801(3) 0.7296(3) 0.76731(19) 0.0769(9) Uani 1 1 d . U . . .
C39 C 0.2177(3) 0.4269(3) 0.8813(2) 0.0789(9) Uani 1 1 d . U . . .
H39 H 0.233962 0.398200 0.846009 0.095 Uiso 1 1 calc R . . . .
C40 C 0.1808(3) 0.3658(3) 0.9205(2) 0.0852(10) Uani 1 1 d . U . . .
H40 H 0.172485 0.294792 0.912537 0.102 Uiso 1 1 calc R . . . .
C41 C 0.0705(3) 0.7991(3) 1.11587(19) 0.0765(9) Uani 1 1 d . U . . .
H41 H 0.038710 0.816778 1.147809 0.092 Uiso 1 1 calc R . . . .
C42 C 0.1668(3) 0.7578(3) 1.13011(18) 0.0797(9) Uani 1 1 d . U . . .
H42 H 0.200080 0.747344 1.171729 0.096 Uiso 1 1 calc R . . . .
C43 C 0.4792(6) 0.7198(6) 0.7581(4) 0.0774(19) Uani 0.5 1 d . U P . .
H43A H 0.488394 0.651073 0.743136 0.116 Uiso 0.5 1 calc GR . P . .
H43B H 0.527785 0.731379 0.797067 0.116 Uiso 0.5 1 calc GR . P . .
H43C H 0.489579 0.770302 0.727963 0.116 Uiso 0.5 1 calc GR . P . .
C44 C 0.4156(6) 0.8583(8) 0.8505(4) 0.089(2) Uani 0.5 1 d . U P . .
H44A H 0.394018 0.928750 0.840461 0.134 Uiso 0.5 1 calc GR . P . .
H44B H 0.483615 0.849052 0.844582 0.134 Uiso 0.5 1 calc GR . P . .
H44C H 0.414896 0.844026 0.893276 0.134 Uiso 0.5 1 calc GR . 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 Cu2 2.6791(4) . ?
Cu2 P3 2.2876(8) . ?
Cu2 P4 2.2768(8) . ?
Cu2 N1 2.061(3) . ?
P3 C19 1.832(3) . ?
P3 C29 1.833(3) . ?
P3 C25 1.812(3) . ?
P4 C13 1.828(3) . ?
P4 C7 1.825(3) . ?
P4 C1 1.828(3) . ?
C19 C20 1.381(4) . ?
C19 C21 1.383(4) . ?
C29 C30 1.379(5) . ?
C29 C31 1.391(5) . ?
C13 C15 1.387(4) . ?
C13 C17 1.383(5) . ?
C7 C8 1.379(5) . ?
C7 C9 1.384(5) . ?
C25 C26 1.382(4) . ?
C25 C28 1.393(4) . ?
C1 C0AA 1.381(4) . ?
C1 C4 1.387(4) . ?
C20 C22 1.389(5) . ?
C0AA C5 1.381(4) . ?
C14 C16 1.368(6) . ?
C14 C18 1.353(6) . ?
N1 C33 1.380(5) . ?
N1 C34 1.310(4) . ?
C30 C39 1.393(5) . ?
N2 C34 1.331(5) . ?
N2 C35 1.355(5) . ?
C8 C10 1.388(5) . ?
C15 C18 1.389(5) . ?
C21 C24 1.395(5) . ?
C26 C27 1.374(5) . ?
C9 C12 1.390(6) . ?
C27 C41 1.359(5) . ?
C10 C11 1.352(7) . ?
C3 C5 1.364(5) . ?
C3 C6 1.368(5) . ?
C4 C6 1.379(5) . ?
C22 C23 1.363(5) . ?
C31 C32 1.405(5) . ?
C23 C24 1.359(5) . ?
C33 C35 1.344(5) . ?
C33 C44 1.459(9) . ?
C16 C17 1.393(5) . ?
C28 C42 1.375(5) . ?
C32 C40 1.371(6) . ?
C11 C12 1.353(7) . ?
C35 C43 1.400(8) . ?
C39 C40 1.342(6) . ?
C41 C42 1.368(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P3 Cu2 I1 107.08(2) . . ?
P4 Cu2 I1 105.31(2) . . ?
P4 Cu2 P3 123.46(3) . . ?
N1 Cu2 I1 107.38(9) . . ?
N1 Cu2 P3 105.07(8) . . ?
N1 Cu2 P4 107.70(8) . . ?
C19 P3 Cu2 115.71(10) . . ?
C19 P3 C29 103.30(13) . . ?
C29 P3 Cu2 113.96(11) . . ?
C25 P3 Cu2 115.34(10) . . ?
C25 P3 C19 102.79(14) . . ?
C25 P3 C29 104.17(15) . . ?
C13 P4 Cu2 115.02(10) . . ?
C13 P4 C1 102.63(13) . . ?
C7 P4 Cu2 110.87(10) . . ?
C7 P4 C13 103.58(14) . . ?
C7 P4 C1 102.45(14) . . ?
C1 P4 Cu2 120.34(9) . . ?
C20 C19 P3 124.3(2) . . ?
C20 C19 C21 118.1(3) . . ?
C21 C19 P3 117.5(2) . . ?
C30 C29 P3 118.2(3) . . ?
C30 C29 C31 118.6(3) . . ?
C31 C29 P3 123.1(3) . . ?
C15 C13 P4 123.1(3) . . ?
C17 C13 P4 118.5(2) . . ?
C17 C13 C15 118.4(3) . . ?
C8 C7 P4 117.8(2) . . ?
C8 C7 C9 118.5(3) . . ?
C9 C7 P4 123.7(3) . . ?
C26 C25 P3 117.9(2) . . ?
C26 C25 C28 117.6(3) . . ?
C28 C25 P3 124.5(2) . . ?
C0AA C1 P4 118.0(2) . . ?
C0AA C1 C4 117.6(3) . . ?
C4 C1 P4 124.4(2) . . ?
C19 C20 C22 120.9(3) . . ?
C1 C0AA C5 121.4(3) . . ?
C18 C14 C16 120.0(4) . . ?
C33 N1 Cu2 126.4(2) . . ?
C34 N1 Cu2 126.7(3) . . ?
C34 N1 C33 105.7(3) . . ?
C29 C30 C39 120.9(4) . . ?
C34 N2 C35 108.6(3) . . ?
C7 C8 C10 121.0(4) . . ?
C13 C15 C18 120.2(3) . . ?
C19 C21 C24 120.4(3) . . ?
C27 C26 C25 121.7(3) . . ?
C7 C9 C12 119.6(4) . . ?
C41 C27 C26 119.7(4) . . ?
C11 C10 C8 119.5(4) . . ?
C5 C3 C6 119.2(3) . . ?
C6 C4 C1 120.6(3) . . ?
C23 C22 C20 120.3(4) . . ?
C29 C31 C32 119.3(4) . . ?
C3 C5 C0AA 120.2(3) . . ?
C24 C23 C22 119.8(3) . . ?
C23 C24 C21 120.4(3) . . ?
N1 C33 C44 130.6(4) . . ?
C35 C33 N1 109.4(3) . . ?
C35 C33 C44 120.0(5) . . ?
C14 C16 C17 120.1(4) . . ?
C42 C28 C25 120.4(3) . . ?
C40 C32 C31 120.5(4) . . ?
C3 C6 C4 120.9(3) . . ?
C10 C11 C12 120.8(4) . . ?
C13 C17 C16 120.5(4) . . ?
C14 C18 C15 120.8(4) . . ?
C11 C12 C9 120.7(4) . . ?
N1 C34 N2 110.5(4) . . ?
N2 C35 C43 124.9(5) . . ?
C33 C35 N2 105.8(3) . . ?
C33 C35 C43 129.3(5) . . ?
C40 C39 C30 120.5(4) . . ?
C39 C40 C32 120.2(4) . . ?
C27 C41 C42 120.3(4) . . ?
C41 C42 C28 120.5(4) . . ?

_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_2
_database_code_depnum_ccdc_archive 'CCDC 2349965'
loop_
_audit_author_name
_audit_author_address
'Xue Zhendong'
;Jiangsu University of Science and Technology
China
;
_audit_update_record             
;
2024-04-22 deposited with the CCDC.	2024-12-16 downloaded from the CCDC.
;
_audit_creation_date             2023-03-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C41 H38 Cu I N2 P2'
_chemical_formula_sum            'C41 H38 Cu I N2 P2'
_chemical_formula_weight         811.11
_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'
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.8302(2)
_cell_length_b                   12.6013(2)
_cell_length_c                   22.4188(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.4280(10)
_cell_angle_gamma                90
_cell_volume                     3766.32(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.314
_cell_measurement_theta_min      2.569
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.515
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            31161
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.552
_diffrn_reflns_theta_min         1.567
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7284
_reflns_number_total             8656
_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 V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         8656
_refine_ls_number_restraints     706
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0278
_refine_ls_restrained_S_all      1.158
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0368P)²+1.3068P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0721
_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. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.005 and
sigma for terminal atoms of 0.01
4.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C26(H26), C6(H6), C30(H30), C11(H11), C36(H36), C18(H18), C24(H24),
 C28(H28), C2(H2), C29(H29), C27(H27), C35(H35), C20(H20), C32(H32), C17(H17),
 C8(H8), C34(H34), C5(H5), C10(H10), C4(H4), C37(H37), C38(H38), C3(H3),
 C23(H23), C9(H9), C22(H22), C33(H33), C14(H14), C16(H16), C15(H15), C21(H21)
4.b Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C40(H40A,H40B,H40C)
;
_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 0.68933(2) 0.48658(2) 0.90358(2) 0.04383(5) Uani 1 1 d . U . . .
Cu1 Cu 0.65759(2) 0.69073(2) 0.87342(2) 0.03534(7) Uani 1 1 d . U . . .
P2 P 0.72345(4) 0.78527(4) 0.96184(2) 0.03495(12) Uani 1 1 d . U . . .
P1 P 0.49269(4) 0.69701(4) 0.81899(2) 0.03501(12) Uani 1 1 d . U . . .
C19 C 0.45617(15) 0.82946(18) 0.78793(11) 0.0437(5) Uani 1 1 d . U . . .
C7 C 0.67232(15) 0.75471(17) 1.02651(10) 0.0392(4) Uani 1 1 d . U . . .
C0BA C 0.85837(14) 0.76456(18) 0.99414(10) 0.0403(4) Uani 1 1 d . U . . .
C12 C 0.57527(16) 0.71637(19) 1.01293(11) 0.0473(5) Uani 1 1 d . U . . .
H12 H 0.539125 0.708198 0.971813 0.057 Uiso 1 1 calc R . . . .
C25 C 0.39352(15) 0.66820(17) 0.85694(9) 0.0374(4) Uani 1 1 d . U . . .
C31 C 0.46070(16) 0.61099(19) 0.75093(10) 0.0438(5) Uani 1 1 d . U . . .
C39 C 0.82786(19) 0.7195(2) 0.80819(12) 0.0571(6) Uani 1 1 d . U . . .
C26 C 0.30876(16) 0.7311(2) 0.84993(12) 0.0497(5) Uani 1 1 d . U . . .
H26 H 0.298463 0.788747 0.823067 0.060 Uiso 1 1 calc R . . . .
C6 C 0.92980(18) 0.8407(2) 0.99172(14) 0.0603(6) Uani 1 1 d . U . . .
H6 H 0.909851 0.907627 0.975650 0.072 Uiso 1 1 calc R . . . .
C30 C 0.40453(17) 0.58090(19) 0.89568(10) 0.0454(5) Uani 1 1 d . U . . .
H30 H 0.459906 0.536762 0.900183 0.054 Uiso 1 1 calc R . . . .
N1 N 0.73803(15) 0.74058(19) 0.81284(10) 0.0564(5) Uani 1 1 d . U . . .
C11 C 0.5311(2) 0.6900(2) 1.05932(13) 0.0582(6) Uani 1 1 d . U . . .
H11 H 0.465840 0.664030 1.049421 0.070 Uiso 1 1 calc R . . . .
C36 C 0.36801(19) 0.5623(2) 0.72911(12) 0.0538(6) Uani 1 1 d . U . . .
H36 H 0.319640 0.570300 0.750719 0.065 Uiso 1 1 calc R . . . .
C18 C 0.73303(19) 0.9767(2) 0.90319(14) 0.0581(6) Uani 1 1 d . U . . .
H18 H 0.756172 0.935189 0.875582 0.070 Uiso 1 1 calc R . . . .
C24 C 0.4162(2) 0.8512(2) 0.72564(13) 0.0664(7) Uani 1 1 d . U . . .
H24 H 0.408746 0.797214 0.696480 0.080 Uiso 1 1 calc R . . . .
C28 C 0.25280(18) 0.6229(2) 0.92191(11) 0.0524(5) Uani 1 1 d . U . . .
H28 H 0.206631 0.608800 0.944400 0.063 Uiso 1 1 calc R . . . .
C2 C 0.89033(18) 0.6653(2) 1.01705(12) 0.0567(6) Uani 1 1 d . U . . .
H2 H 0.843373 0.612859 1.017866 0.068 Uiso 1 1 calc R . . . .
C29 C 0.33430(18) 0.5584(2) 0.92775(11) 0.0517(5) Uani 1 1 d . U . . .
H29 H 0.342534 0.499254 0.953399 0.062 Uiso 1 1 calc R . . . .
N2 N 0.85203(18) 0.7784(2) 0.76452(11) 0.0659(6) Uani 1 1 d . U . . .
C27 C 0.23942(18) 0.7083(2) 0.88287(13) 0.0571(6) Uani 1 1 d . U . . .
H27 H 0.183346 0.751356 0.878361 0.069 Uiso 1 1 calc R . . . .
C35 C 0.3466(2) 0.5019(2) 0.67545(14) 0.0681(7) Uani 1 1 d . U . . .
H35 H 0.284031 0.469850 0.661401 0.082 Uiso 1 1 calc R . . . .
C20 C 0.46954(18) 0.9120(2) 0.82982(14) 0.0573(6) Uani 1 1 d . U . . .
H20 H 0.498141 0.898654 0.871602 0.069 Uiso 1 1 calc R . . . .
C32 C 0.5312(2) 0.5941(3) 0.71857(13) 0.0704(7) Uani 1 1 d . U . . .
H32 H 0.595021 0.623009 0.733217 0.084 Uiso 1 1 calc R . . . .
C17 C 0.7213(2) 1.0861(2) 0.89326(17) 0.0727(7) Uani 1 1 d . U . . .
H17 H 0.737501 1.117189 0.859564 0.087 Uiso 1 1 calc R . . . .
C8 C 0.72426(18) 0.7678(2) 1.08818(11) 0.0542(6) Uani 1 1 d . U . . .
H8 H 0.789155 0.794903 1.098375 0.065 Uiso 1 1 calc R . . . .
C34 C 0.4161(3) 0.4891(3) 0.64340(15) 0.0771(8) Uani 1 1 d . U . . .
H34 H 0.400774 0.449458 0.607122 0.093 Uiso 1 1 calc R . . . .
C5 C 1.0312(2) 0.8166(3) 1.01337(16) 0.0763(8) Uani 1 1 d . U . . .
H5 H 1.078871 0.867787 1.011721 0.092 Uiso 1 1 calc R . . . .
C10 C 0.5837(2) 0.7022(2) 1.12003(13) 0.0619(6) Uani 1 1 d . U . . .
H10 H 0.554082 0.684274 1.151356 0.074 Uiso 1 1 calc R . . . .
C4 C 1.0616(2) 0.7190(3) 1.03693(16) 0.0753(8) Uani 1 1 d . U . . .
H4 H 1.129653 0.703920 1.051683 0.090 Uiso 1 1 calc R . . . .
C37 C 0.7016(2) 0.8197(3) 0.76867(14) 0.0690(7) Uani 1 1 d . U . . .
H37 H 0.638720 0.851281 0.761314 0.083 Uiso 1 1 calc R . . . .
C41 C 0.8972(2) 0.6421(3) 0.84656(16) 0.0810(9) Uani 1 1 d . U . . .
H41A H 0.864802 0.607507 0.874149 0.122 Uiso 1 1 calc GR . . . .
H41B H 0.956150 0.678215 0.870184 0.122 Uiso 1 1 calc GR . . . .
H41C H 0.915955 0.590194 0.820337 0.122 Uiso 1 1 calc GR . . . .
C38 C 0.7690(2) 0.8426(3) 0.73928(14) 0.0742(8) Uani 1 1 d . U . . .
H38 H 0.762826 0.892088 0.707702 0.089 Uiso 1 1 calc R . . . .
C3 C 0.9919(2) 0.6429(2) 1.03888(15) 0.0700(7) Uani 1 1 d . U . . .
H3 H 1.012572 0.576101 1.054883 0.084 Uiso 1 1 calc R . . . .
C23 C 0.3874(2) 0.9546(3) 0.70701(18) 0.0871(9) Uani 1 1 d . U . . .
H23 H 0.360400 0.969427 0.665247 0.105 Uiso 1 1 calc R . . . .
C9 C 0.6797(2) 0.7408(3) 1.13465(13) 0.0654(7) Uani 1 1 d . U . . .
H9 H 0.715164 0.748827 1.175904 0.078 Uiso 1 1 calc R . . . .
C22 C 0.3983(2) 1.0332(3) 0.74903(19) 0.0846(9) Uani 1 1 d . U . . .
H22 H 0.376566 1.101296 0.736024 0.102 Uiso 1 1 calc R . . . .
C33 C 0.5085(3) 0.5344(3) 0.66425(16) 0.0844(9) Uani 1 1 d . U . . .
H33 H 0.556236 0.525555 0.642272 0.101 Uiso 1 1 calc R . . . .
C13 C 0.71060(15) 0.92973(18) 0.95367(11) 0.0446(5) Uani 1 1 d . U . . .
C14 C 0.6748(2) 0.9931(2) 0.99356(15) 0.0644(7) Uani 1 1 d . U . . .
H14 H 0.658787 0.963044 1.027601 0.077 Uiso 1 1 calc R . . . .
C16 C 0.6863(2) 1.1465(2) 0.93267(18) 0.0786(8) Uani 1 1 d . U . . .
H16 H 0.678088 1.219099 0.925718 0.094 Uiso 1 1 calc R . . . .
C40 C 0.9424(2) 0.7799(3) 0.74357(17) 0.0858(10) Uani 1 1 d . U . . .
H40A H 0.999900 0.784700 0.778650 0.129 Uiso 1 1 calc GR . . . .
H40B H 0.940977 0.840123 0.717100 0.129 Uiso 1 1 calc GR . . . .
H40C H 0.946298 0.715966 0.721057 0.129 Uiso 1 1 calc GR . . . .
C15 C 0.6627(3) 1.1022(2) 0.98271(18) 0.0826(8) Uani 1 1 d . U . . .
H15 H 0.638630 1.144651 1.009524 0.099 Uiso 1 1 calc R . . . .
C21 C 0.4410(2) 1.0145(2) 0.81053(19) 0.0758(8) Uani 1 1 d . U . . .
H21 H 0.450648 1.069732 0.838993 0.091 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.6664(3) . ?
Cu1 P2 2.2842(6) . ?
Cu1 P1 2.2837(5) . ?
Cu1 N1 2.0690(19) . ?
P2 C7 1.815(2) . ?
P2 C0BA 1.832(2) . ?
P2 C13 1.833(2) . ?
P1 C19 1.827(2) . ?
P1 C25 1.832(2) . ?
P1 C31 1.828(2) . ?
C19 C24 1.386(3) . ?
C19 C20 1.381(4) . ?
C7 C12 1.382(3) . ?
C7 C8 1.388(3) . ?
C0BA C6 1.388(3) . ?
C0BA C2 1.380(3) . ?
C12 C11 1.379(3) . ?
C25 C26 1.389(3) . ?
C25 C30 1.385(3) . ?
C31 C36 1.388(3) . ?
C31 C32 1.378(3) . ?
C39 N1 1.301(3) . ?
C39 N2 1.340(3) . ?
C39 C41 1.474(4) . ?
C26 C27 1.387(3) . ?
C6 C5 1.391(4) . ?
C30 C29 1.383(3) . ?
N1 C37 1.401(3) . ?
C11 C10 1.370(4) . ?
C36 C35 1.388(4) . ?
C18 C17 1.399(4) . ?
C18 C13 1.384(4) . ?
C24 C23 1.393(4) . ?
C28 C29 1.367(3) . ?
C28 C27 1.368(4) . ?
C2 C3 1.388(3) . ?
N2 C38 1.395(4) . ?
N2 C40 1.448(3) . ?
C35 C34 1.354(5) . ?
C20 C21 1.385(4) . ?
C32 C33 1.394(4) . ?
C17 C16 1.349(5) . ?
C8 C9 1.387(4) . ?
C34 C33 1.364(5) . ?
C5 C4 1.360(4) . ?
C10 C9 1.370(4) . ?
C4 C3 1.369(4) . ?
C37 C38 1.310(4) . ?
C23 C22 1.348(5) . ?
C22 C21 1.368(5) . ?
C13 C14 1.385(4) . ?
C14 C15 1.399(4) . ?
C16 C15 1.368(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Cu1 I1 106.402(16) . . ?
P1 Cu1 I1 104.039(16) . . ?
P1 Cu1 P2 123.82(2) . . ?
N1 Cu1 I1 112.23(7) . . ?
N1 Cu1 P2 104.56(7) . . ?
N1 Cu1 P1 105.88(6) . . ?
C7 P2 Cu1 115.61(7) . . ?
C7 P2 C0BA 103.08(10) . . ?
C7 P2 C13 104.03(11) . . ?
C0BA P2 Cu1 113.44(7) . . ?
C0BA P2 C13 104.03(10) . . ?
C13 P2 Cu1 115.18(8) . . ?
C19 P1 Cu1 111.77(7) . . ?
C19 P1 C25 101.11(10) . . ?
C19 P1 C31 104.04(11) . . ?
C25 P1 Cu1 120.63(7) . . ?
C31 P1 Cu1 114.27(7) . . ?
C31 P1 C25 103.02(10) . . ?
C24 C19 P1 124.1(2) . . ?
C20 C19 P1 117.11(18) . . ?
C20 C19 C24 118.8(2) . . ?
C12 C7 P2 117.38(17) . . ?
C12 C7 C8 118.4(2) . . ?
C8 C7 P2 124.19(17) . . ?
C6 C0BA P2 123.15(18) . . ?
C2 C0BA P2 117.91(17) . . ?
C2 C0BA C6 118.7(2) . . ?
C11 C12 C7 121.1(2) . . ?
C26 C25 P1 123.21(17) . . ?
C30 C25 P1 118.53(16) . . ?
C30 C25 C26 118.2(2) . . ?
C36 C31 P1 123.53(18) . . ?
C32 C31 P1 118.88(18) . . ?
C32 C31 C36 117.6(2) . . ?
N1 C39 N2 112.0(2) . . ?
N1 C39 C41 125.1(2) . . ?
N2 C39 C41 122.9(2) . . ?
C27 C26 C25 120.2(2) . . ?
C0BA C6 C5 119.9(3) . . ?
C29 C30 C25 120.9(2) . . ?
C39 N1 Cu1 133.02(19) . . ?
C39 N1 C37 105.1(2) . . ?
C37 N1 Cu1 121.64(18) . . ?
C10 C11 C12 119.8(2) . . ?
C31 C36 C35 120.8(3) . . ?
C13 C18 C17 120.7(3) . . ?
C19 C24 C23 119.5(3) . . ?
C29 C28 C27 119.8(2) . . ?
C0BA C2 C3 120.6(3) . . ?
C28 C29 C30 120.2(2) . . ?
C39 N2 C38 106.2(2) . . ?
C39 N2 C40 130.5(3) . . ?
C38 N2 C40 123.3(2) . . ?
C28 C27 C26 120.6(2) . . ?
C34 C35 C36 120.4(3) . . ?
C19 C20 C21 121.0(3) . . ?
C31 C32 C33 121.1(3) . . ?
C16 C17 C18 119.9(3) . . ?
C9 C8 C7 120.2(2) . . ?
C35 C34 C33 120.1(3) . . ?
C4 C5 C6 120.8(3) . . ?
C9 C10 C11 120.1(2) . . ?
C5 C4 C3 119.9(3) . . ?
C38 C37 N1 110.0(3) . . ?
C37 C38 N2 106.7(3) . . ?
C4 C3 C2 120.2(3) . . ?
C22 C23 C24 120.5(3) . . ?
C10 C9 C8 120.3(3) . . ?
C23 C22 C21 121.0(3) . . ?
C34 C33 C32 119.9(3) . . ?
C18 C13 P2 118.03(19) . . ?
C18 C13 C14 118.5(2) . . ?
C14 C13 P2 123.3(2) . . ?
C13 C14 C15 120.1(3) . . ?
C17 C16 C15 120.8(3) . . ?
C16 C15 C14 120.0(3) . . ?
C22 C21 C20 119.1(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
