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

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

data_yzc2021052562
_database_code_depnum_ccdc_archive 'CCDC 2144839'
loop_
_audit_author_name
_audit_author_address
'H. H. Li'
;Fuzhou University
China
;
_audit_update_record             
;
2022-01-27 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
;
_audit_creation_date             2021-12-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cu2 I4, C24 H48 N6 O P2'
_chemical_formula_sum            'C24 H48 Cu2 I4 N6 O P2'
_chemical_formula_weight         1133.30
_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   12.9110(7)
_cell_length_b                   14.3489(8)
_cell_length_c                   19.9832(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3702.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_shelx_estimated_absorpt_T_max   0.656
_shelx_estimated_absorpt_T_min   0.460
_exptl_absorpt_coefficient_mu    4.598
_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            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.033
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2168
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            117980
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.090
_diffrn_reflns_theta_max         25.090
_diffrn_reflns_theta_min         2.354
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  '4-circle diffractometer'
_diffrn_measurement_method       'scintillation counter'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           20.0
_diffrn_source_power             1.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2644
_reflns_number_total             3290
_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       'Nonius CAD4 software'
_computing_data_collection       ?
_computing_data_reduction        'XCAD (P.McArdle, 2000)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       0.0115(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         3290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.113
_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)+(0.0359P)²+4.4521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0795
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C10(H10a,H10b), C9(H9a,H9b), C1(H1a,H1b), C12(H12a,H12b), C4(H4a,H4b),
 C11(H11a,H11b), C8(H8a,H8b), C2(H2a,H2b), C3(H3a,H3b), C7(H7a,H7b), C5(H5a,
 H5b), C6(H6a,H6b)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I2 I 0.41961(3) 0.36846(2) 0.02434(2) 0.06129(16) Uani 1 1 d . . . . .
I1 I 0.60281(3) 0.51462(3) 0.17845(2) 0.07024(17) Uani 1 1 d . . . . .
Cu1 Cu 0.53607(5) 0.50443(4) 0.06204(3) 0.0551(2) Uani 1 1 d . . . . .
P1 P 0.52100(8) 0.52017(7) 0.42392(5) 0.0393(3) Uani 1 1 d . . . . .
N1 N 0.6431(3) 0.5376(2) 0.41836(17) 0.0435(8) Uani 1 1 d . . . . .
N3 N 0.4511(3) 0.6089(2) 0.40835(16) 0.0398(8) Uani 1 1 d . . . . .
O1 O 0.500000 0.500000 0.500000 0.0775(16) Uani 1 2 d S . P . .
N2 N 0.4901(3) 0.4326(2) 0.3799(2) 0.0611(11) Uani 1 1 d . . . . .
C10 C 0.3162(4) 0.7180(3) 0.4040(3) 0.0652(13) Uani 1 1 d . . . . .
H10A H 0.340750 0.770706 0.429919 0.078 Uiso 1 1 calc R U . . .
H10B H 0.241574 0.722121 0.399474 0.078 Uiso 1 1 calc R U . . .
C9 C 0.3473(4) 0.6278(4) 0.4359(2) 0.0624(14) Uani 1 1 d . . . . .
H9A H 0.349870 0.633737 0.484215 0.075 Uiso 1 1 calc R U . . .
H9B H 0.299281 0.578462 0.424225 0.075 Uiso 1 1 calc R U . . .
C1 C 0.6981(4) 0.6029(3) 0.4631(3) 0.0601(13) Uani 1 1 d . . . . .
H1A H 0.729676 0.569978 0.500215 0.072 Uiso 1 1 calc R U . . .
H1B H 0.651027 0.649613 0.480581 0.072 Uiso 1 1 calc R U . . .
C12 C 0.4714(4) 0.6705(3) 0.3493(2) 0.0515(11) Uani 1 1 d . . . . .
H12A H 0.494157 0.634496 0.310966 0.062 Uiso 1 1 calc R U . . .
H12B H 0.523345 0.717196 0.359686 0.062 Uiso 1 1 calc R U . . .
C4 C 0.7089(4) 0.5164(4) 0.3602(2) 0.0689(15) Uani 1 1 d . . . . .
H4A H 0.667559 0.505148 0.320470 0.083 Uiso 1 1 calc R U . . .
H4B H 0.752506 0.462578 0.368584 0.083 Uiso 1 1 calc R U . . .
C11 C 0.3678(4) 0.7144(4) 0.3368(3) 0.0707(15) Uani 1 1 d . . . . .
H11A H 0.375845 0.776614 0.318526 0.085 Uiso 1 1 calc R U . . .
H11B H 0.327510 0.677218 0.305750 0.085 Uiso 1 1 calc R U . . .
C8 C 0.4025(4) 0.4286(4) 0.3334(3) 0.0809(18) Uani 1 1 d . . . . .
H8A H 0.404730 0.480076 0.301944 0.097 Uiso 1 1 calc R U . . .
H8B H 0.337136 0.430381 0.357285 0.097 Uiso 1 1 calc R U . . .
C2 C 0.7793(4) 0.6470(4) 0.4195(3) 0.0866(19) Uani 1 1 d . . . . .
H2A H 0.767538 0.713650 0.416247 0.104 Uiso 1 1 calc R U . . .
H2B H 0.847566 0.636896 0.438458 0.104 Uiso 1 1 calc R U . . .
C3 C 0.7726(5) 0.6042(6) 0.3533(4) 0.110(3) Uani 1 1 d . . . . .
H3A H 0.841315 0.589369 0.336830 0.132 Uiso 1 1 calc R U . . .
H3B H 0.739886 0.646678 0.322014 0.132 Uiso 1 1 calc R U . . .
C7 C 0.4162(5) 0.3365(5) 0.2977(4) 0.094(2) Uani 1 1 d . . . . .
H7A H 0.353971 0.299047 0.301861 0.112 Uiso 1 1 calc R U . . .
H7B H 0.429955 0.346715 0.250567 0.112 Uiso 1 1 calc R U . . .
C5 C 0.5418(6) 0.3406(4) 0.3834(4) 0.107(2) Uani 1 1 d . . . . .
H5A H 0.616374 0.347396 0.379785 0.128 Uiso 1 1 calc R U . . .
H5B H 0.525743 0.309494 0.425216 0.128 Uiso 1 1 calc R U . . .
C6 C 0.5023(9) 0.2901(5) 0.3287(5) 0.144(4) Uani 1 1 d . . . . .
H6A H 0.480360 0.229035 0.343912 0.172 Uiso 1 1 calc R U . . .
H6B H 0.556712 0.281480 0.295874 0.172 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I2 Cu1 2.5757(7) 5_665 ?
I2 Cu1 2.5758(7) . ?
I1 Cu1 2.4850(6) . ?
Cu1 Cu1 2.6519(11) 5_665 ?
P1 N1 1.600(4) . ?
P1 N3 1.591(3) . ?
P1 O1 1.5713(11) . ?
P1 N2 1.584(4) . ?
N1 C1 1.477(6) . ?
N1 C4 1.471(5) . ?
N3 C9 1.474(6) . ?
N3 C12 1.497(5) . ?
N2 C8 1.467(6) . ?
N2 C5 1.481(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.497(6) . ?
C10 C11 1.500(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.503(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.500(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.512(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.511(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.461(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C6 1.436(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.407(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?

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 I2 Cu1 61.97(2) 5_665 . ?
I2 Cu1 I2 118.04(2) 5_665 . ?
I2 Cu1 Cu1 59.02(2) 5_665 5_665 ?
I2 Cu1 Cu1 59.02(2) . 5_665 ?
I1 Cu1 I2 120.58(3) . 5_665 ?
I1 Cu1 I2 121.38(3) . . ?
I1 Cu1 Cu1 179.32(4) . 5_665 ?
N3 P1 N1 114.86(18) . . ?
O1 P1 N1 105.42(14) . . ?
O1 P1 N3 103.81(13) . . ?
O1 P1 N2 110.33(17) . . ?
N2 P1 N1 109.4(2) . . ?
N2 P1 N3 112.54(19) . . ?
C1 N1 P1 122.1(3) . . ?
C4 N1 P1 126.3(3) . . ?
C4 N1 C1 109.3(4) . . ?
C9 N3 P1 126.2(3) . . ?
C9 N3 C12 110.1(3) . . ?
C12 N3 P1 121.8(3) . . ?
P1 O1 P1 180.0 . 5_666 ?
C8 N2 P1 125.3(3) . . ?
C8 N2 C5 110.0(4) . . ?
C5 N2 P1 124.6(4) . . ?
H10A C10 H10B 109.0 . . ?
C9 C10 H10A 111.1 . . ?
C9 C10 H10B 111.1 . . ?
C9 C10 C11 103.5(4) . . ?
C11 C10 H10A 111.1 . . ?
C11 C10 H10B 111.1 . . ?
N3 C9 C10 104.2(4) . . ?
N3 C9 H9A 110.9 . . ?
N3 C9 H9B 110.9 . . ?
C10 C9 H9A 110.9 . . ?
C10 C9 H9B 110.9 . . ?
H9A C9 H9B 108.9 . . ?
N1 C1 H1A 110.8 . . ?
N1 C1 H1B 110.8 . . ?
N1 C1 C2 104.6(4) . . ?
H1A C1 H1B 108.9 . . ?
C2 C1 H1A 110.8 . . ?
C2 C1 H1B 110.8 . . ?
N3 C12 H12A 111.2 . . ?
N3 C12 H12B 111.2 . . ?
N3 C12 C11 102.9(4) . . ?
H12A C12 H12B 109.1 . . ?
C11 C12 H12A 111.2 . . ?
C11 C12 H12B 111.2 . . ?
N1 C4 H4A 111.3 . . ?
N1 C4 H4B 111.3 . . ?
N1 C4 C3 102.3(5) . . ?
H4A C4 H4B 109.2 . . ?
C3 C4 H4A 111.3 . . ?
C3 C4 H4B 111.3 . . ?
C10 C11 C12 105.1(4) . . ?
C10 C11 H11A 110.7 . . ?
C10 C11 H11B 110.7 . . ?
C12 C11 H11A 110.7 . . ?
C12 C11 H11B 110.7 . . ?
H11A C11 H11B 108.8 . . ?
N2 C8 H8A 110.9 . . ?
N2 C8 H8B 110.9 . . ?
N2 C8 C7 104.1(5) . . ?
H8A C8 H8B 109.0 . . ?
C7 C8 H8A 110.9 . . ?
C7 C8 H8B 110.9 . . ?
C1 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.5 . . ?
C3 C2 C1 107.8(5) . . ?
C3 C2 H2A 110.1 . . ?
C3 C2 H2B 110.1 . . ?
C4 C3 H3A 110.2 . . ?
C4 C3 H3B 110.2 . . ?
C2 C3 C4 107.5(5) . . ?
C2 C3 H3A 110.2 . . ?
C2 C3 H3B 110.2 . . ?
H3A C3 H3B 108.5 . . ?
C8 C7 H7A 110.3 . . ?
C8 C7 H7B 110.3 . . ?
H7A C7 H7B 108.6 . . ?
C6 C7 C8 107.0(6) . . ?
C6 C7 H7A 110.3 . . ?
C6 C7 H7B 110.3 . . ?
N2 C5 H5A 110.7 . . ?
N2 C5 H5B 110.7 . . ?
H5A C5 H5B 108.8 . . ?
C6 C5 N2 105.0(6) . . ?
C6 C5 H5A 110.7 . . ?
C6 C5 H5B 110.7 . . ?
C7 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
C5 C6 C7 112.2(6) . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?

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
P1 N1 C1 C2 -143.5(4) . . . . ?
P1 N1 C4 C3 133.9(4) . . . . ?
P1 N3 C9 C10 -178.7(3) . . . . ?
P1 N3 C12 C11 156.0(4) . . . . ?
P1 N2 C8 C7 172.4(4) . . . . ?
P1 N2 C5 C6 -170.2(6) . . . . ?
N1 P1 N3 C9 -151.7(4) . . . . ?
N1 P1 N3 C12 45.4(4) . . . . ?
N1 P1 N2 C8 -133.5(5) . . . . ?
N1 P1 N2 C5 50.8(6) . . . . ?
N1 C1 C2 C3 -2.5(7) . . . . ?
N1 C4 C3 C2 26.7(7) . . . . ?
N3 P1 N1 C1 63.7(4) . . . . ?
N3 P1 N1 C4 -97.0(4) . . . . ?
N3 P1 N2 C8 -4.5(5) . . . . ?
N3 P1 N2 C5 179.8(5) . . . . ?
N3 C12 C11 C10 29.2(5) . . . . ?
O1 P1 N1 C1 -49.9(4) . . . . ?
O1 P1 N1 C4 149.3(4) . . . . ?
O1 P1 N3 C9 -37.1(4) . . . . ?
O1 P1 N3 C12 160.0(3) . . . . ?
O1 P1 N2 C8 110.9(5) . . . . ?
O1 P1 N2 C5 -64.8(5) . . . . ?
N2 P1 N1 C1 -168.5(3) . . . . ?
N2 P1 N1 C4 30.7(5) . . . . ?
N2 P1 N3 C9 82.2(4) . . . . ?
N2 P1 N3 C12 -80.7(4) . . . . ?
N2 C8 C7 C6 5.0(8) . . . . ?
N2 C5 C6 C7 -10.3(11) . . . . ?
C9 N3 C12 C11 -9.3(5) . . . . ?
C9 C10 C11 C12 -38.6(6) . . . . ?
C1 N1 C4 C3 -28.9(5) . . . . ?
C1 C2 C3 C4 -15.3(8) . . . . ?
C12 N3 C9 C10 -14.1(5) . . . . ?
C4 N1 C1 C2 20.1(5) . . . . ?
C11 C10 C9 N3 31.9(5) . . . . ?
C8 N2 C5 C6 13.6(9) . . . . ?
C8 C7 C6 C5 3.4(11) . . . . ?
C5 N2 C8 C7 -11.4(7) . . . . ?

_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_yzc2021060226
_database_code_depnum_ccdc_archive 'CCDC 2144842'
loop_
_audit_author_name
_audit_author_address
'H. H. Li'
;Fuzhou University
China
;
_audit_update_record             
;
2022-01-27 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
;
_audit_creation_date             2021-12-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cu4 I6, C24 H48 N6 O P2'
_chemical_formula_sum            'C24 H48 Cu4 I6 N6 O P2'
_chemical_formula_weight         1514.18
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7863(7)
_cell_length_b                   10.7597(8)
_cell_length_c                   11.0969(8)
_cell_angle_alpha                70.945(3)
_cell_angle_beta                 79.753(3)
_cell_angle_gamma                72.218(3)
_cell_volume                     1047.71(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.85
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.561
_shelx_estimated_absorpt_T_min   0.355
_exptl_absorpt_coefficient_mu    6.526
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4381
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1208 before and 0.0547 after correction.
The Ratio of minimum to maximum transmission is 0.5879.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             706
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0264
_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       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            28837
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.194
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           20.0
_diffrn_source_power             1.0
_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                3044
_reflns_number_total             3669
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       0.0210(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         3669
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0304
_refine_ls_restrained_S_all      1.102
_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)+(0.0324P)²+1.5107P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0750
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Others
 Fixed Sof: Cu1(0.5) Cu2(0.5) Cu3(0.5) Cu4(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C12(H12A,H12B), C11(H11A,H11B), C1(H1A,H1B), C8(H8A,H8B),
 C10(H10A,H10B), C5(H5A,H5B), C7(H7A,H7B), C4(H4A,H4B), C2(H2A,H2B), C3(H3A,
 H3B), C6(H6A,H6B)
;
_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
Cu1 Cu 0.90729(14) -0.11380(13) 0.53300(12) 0.0496(3) Uani 0.5 1 d . . P . .
Cu2 Cu 1.02434(15) -0.10816(14) 0.65072(13) 0.0529(3) Uani 0.5 1 d . . P . .
Cu3 Cu 1.05196(15) -0.09797(14) 0.39744(13) 0.0569(4) Uani 0.5 1 d . . P . .
Cu4 Cu 0.82010(14) 0.08432(14) 0.48889(13) 0.0523(3) Uani 0.5 1 d . . P . .
I1 I 0.80512(4) -0.01600(4) 0.31340(3) 0.05538(15) Uani 1 1 d . . . . .
I2 I 0.75643(4) -0.03314(5) 0.72191(4) 0.06363(16) Uani 1 1 d . . . . .
I3 I 1.12756(4) -0.32148(4) 0.57531(4) 0.06530(16) Uani 1 1 d . . . . .
P1 P 0.40506(12) 0.56471(11) 0.10500(10) 0.0291(3) Uani 1 1 d . . . . .
N1 N 0.3855(4) 0.4406(4) 0.2259(4) 0.0405(9) Uani 1 1 d . . . . .
N3 N 0.4891(4) 0.6576(4) 0.1311(3) 0.0381(9) Uani 1 1 d . . . . .
O1 O 0.500000 0.500000 0.000000 0.0614(15) Uani 1 2 d S . P . .
N2 N 0.2567(4) 0.6541(4) 0.0456(4) 0.0394(9) Uani 1 1 d . . . . .
C9 C 0.5204(7) 0.6537(6) 0.2575(5) 0.0562(15) Uani 1 1 d . . . . .
H9A H 0.556491 0.560654 0.309655 0.067 Uiso 1 1 calc R U . . .
H9B H 0.435411 0.698725 0.302580 0.067 Uiso 1 1 calc R U . . .
C12 C 0.5442(6) 0.7639(6) 0.0279(5) 0.0540(14) Uani 1 1 d . . . . .
H12A H 0.466881 0.829785 -0.021375 0.065 Uiso 1 1 calc R U . . .
H12B H 0.617905 0.723180 -0.029288 0.065 Uiso 1 1 calc R U . . .
C11 C 0.6051(7) 0.8293(6) 0.0971(5) 0.0609(15) Uani 1 1 d . . . . .
H11A H 0.693401 0.849734 0.051082 0.073 Uiso 1 1 calc R U . . .
H11B H 0.536944 0.913506 0.105914 0.073 Uiso 1 1 calc R U . . .
C1 C 0.5021(7) 0.3195(5) 0.2803(5) 0.0584(15) Uani 1 1 d . . . . .
H1A H 0.522614 0.253411 0.233056 0.070 Uiso 1 1 calc R U . . .
H1B H 0.589461 0.345263 0.278178 0.070 Uiso 1 1 calc R U . . .
C8 C 0.1696(6) 0.7839(6) 0.0687(7) 0.0638(16) Uani 1 1 d . . . . .
H8A H 0.206500 0.859285 0.013345 0.077 Uiso 1 1 calc R U . . .
H8B H 0.169648 0.780683 0.157085 0.077 Uiso 1 1 calc R U . . .
C10 C 0.6340(8) 0.7300(7) 0.2240(6) 0.077(2) Uani 1 1 d . . . . .
H10A H 0.628071 0.776594 0.287028 0.092 Uiso 1 1 calc R U . . .
H10B H 0.729316 0.667886 0.220762 0.092 Uiso 1 1 calc R U . . .
C5 C 0.1701(6) 0.5987(7) -0.0104(6) 0.0640(16) Uani 1 1 d . . . . .
H5A H 0.200049 0.609268 -0.100553 0.077 Uiso 1 1 calc R U . . .
H5B H 0.179542 0.502790 0.033709 0.077 Uiso 1 1 calc R U . . .
C7 C 0.0220(6) 0.7987(7) 0.0389(7) 0.0752(19) Uani 1 1 d . . . . .
H7A H -0.046231 0.808820 0.112316 0.090 Uiso 1 1 calc R U . . .
H7B H -0.006478 0.879245 -0.032599 0.090 Uiso 1 1 calc R U . . .
C4 C 0.2560(7) 0.4429(8) 0.3154(6) 0.086(2) Uani 1 1 d . . . . .
H4A H 0.186368 0.413499 0.286697 0.103 Uiso 1 1 calc R U . . .
H4B H 0.211682 0.534050 0.323495 0.103 Uiso 1 1 calc R U . . .
C2 C 0.4465(8) 0.2633(9) 0.4133(6) 0.094(3) Uani 1 1 d . . . . .
H2A H 0.441110 0.171182 0.426556 0.112 Uiso 1 1 calc R U . . .
H2B H 0.510918 0.260055 0.472001 0.112 Uiso 1 1 calc R U . . .
C3 C 0.3059(9) 0.3481(7) 0.4375(6) 0.097(3) Uani 1 1 d . . . . .
H3A H 0.310022 0.398479 0.494449 0.116 Uiso 1 1 calc R U . . .
H3B H 0.239733 0.292245 0.477989 0.116 Uiso 1 1 calc R U . . .
C6 C 0.0218(7) 0.6799(8) 0.0075(10) 0.108(3) Uani 1 1 d . . . . .
H6A H -0.025378 0.706833 -0.070318 0.130 Uiso 1 1 calc R U . . .
H6B H -0.031217 0.625657 0.075837 0.130 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 Cu2 2.7604(18) 2_756 ?
Cu1 Cu2 1.9102(19) . ?
Cu1 Cu3 1.8758(19) . ?
Cu1 Cu3 2.7856(19) 2_756 ?
Cu1 Cu4 1.9667(19) . ?
Cu1 Cu4 2.7410(19) 2_756 ?
Cu1 I1 2.5682(14) . ?
Cu1 I2 2.5752(14) . ?
Cu1 I3 2.5677(14) . ?
Cu2 Cu3 2.7444(19) . ?
Cu2 Cu3 2.0295(19) 2_756 ?
Cu2 Cu4 1.9809(19) 2_756 ?
Cu2 Cu4 2.7981(19) . ?
Cu2 I1 2.5834(14) 2_756 ?
Cu2 I2 2.5567(15) . ?
Cu2 I3 2.5546(14) . ?
Cu3 Cu4 2.7906(19) . ?
Cu3 Cu4 1.9938(19) 2_756 ?
Cu3 I1 2.5389(15) . ?
Cu3 I2 2.6024(15) 2_756 ?
Cu3 I3 2.5613(15) . ?
Cu4 I1 2.5593(14) . ?
Cu4 I2 2.5388(14) . ?
Cu4 I3 2.6005(14) 2_756 ?
P1 N1 1.586(4) . ?
P1 N3 1.592(4) . ?
P1 O1 1.5669(11) . ?
P1 N2 1.594(4) . ?
N1 C1 1.479(6) . ?
N1 C4 1.463(7) . ?
N3 C9 1.473(6) . ?
N3 C12 1.487(6) . ?
N2 C8 1.474(7) . ?
N2 C5 1.482(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.503(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.487(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C10 1.477(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.474(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.489(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.465(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C6 1.430(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.464(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.435(11) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?

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 Cu1 Cu2 92.02(7) . 2_756 ?
Cu2 Cu1 Cu3 59.32(5) 2_756 2_756 ?
Cu2 Cu1 Cu3 46.77(6) . 2_756 ?
Cu2 Cu1 Cu4 92.38(8) . . ?
Cu2 Cu1 Cu4 46.27(6) . 2_756 ?
Cu2 Cu1 I1 149.89(8) . . ?
Cu2 Cu1 I2 67.63(6) . . ?
Cu2 Cu1 I3 67.74(6) . . ?
Cu3 Cu1 Cu2 47.33(6) . 2_756 ?
Cu3 Cu1 Cu2 92.91(8) . . ?
Cu3 Cu1 Cu3 92.09(7) . 2_756 ?
Cu3 Cu1 Cu4 93.11(8) . . ?
Cu3 Cu1 Cu4 46.67(6) . 2_756 ?
Cu3 Cu1 I1 67.62(6) . . ?
Cu3 Cu1 I2 150.02(8) . . ?
Cu3 Cu1 I3 68.36(6) . . ?
Cu4 Cu1 Cu2 61.14(5) 2_756 2_756 ?
Cu4 Cu1 Cu2 45.84(5) . 2_756 ?
Cu4 Cu1 Cu3 60.65(5) 2_756 2_756 ?
Cu4 Cu1 Cu3 45.70(6) . 2_756 ?
Cu4 Cu1 Cu4 92.58(7) . 2_756 ?
Cu4 Cu1 I1 67.21(5) . . ?
Cu4 Cu1 I2 66.41(6) . . ?
Cu4 Cu1 I3 151.12(7) . . ?
I1 Cu1 Cu2 57.87(4) . 2_756 ?
I1 Cu1 Cu3 108.82(6) . 2_756 ?
I1 Cu1 Cu4 110.19(5) . 2_756 ?
I1 Cu1 I2 118.56(5) . . ?
I2 Cu1 Cu2 108.43(6) . 2_756 ?
I2 Cu1 Cu3 57.93(4) . 2_756 ?
I2 Cu1 Cu4 109.89(6) . 2_756 ?
I3 Cu1 Cu2 111.59(6) . 2_756 ?
I3 Cu1 Cu3 110.68(6) . 2_756 ?
I3 Cu1 Cu4 58.55(4) . 2_756 ?
I3 Cu1 I1 120.58(5) . . ?
I3 Cu1 I2 119.68(5) . . ?
Cu1 Cu2 Cu1 87.98(7) . 2_756 ?
Cu1 Cu2 Cu3 43.05(6) . . ?
Cu1 Cu2 Cu3 89.94(8) . 2_756 ?
Cu1 Cu2 Cu4 89.55(8) . 2_756 ?
Cu1 Cu2 Cu4 44.61(6) . . ?
Cu1 Cu2 Cu4 59.09(5) 2_756 . ?
Cu1 Cu2 I1 145.31(8) . 2_756 ?
Cu1 Cu2 I2 68.66(6) . . ?
Cu1 Cu2 I3 68.47(6) . . ?
Cu3 Cu2 Cu1 42.81(5) 2_756 2_756 ?
Cu3 Cu2 Cu1 60.80(5) . 2_756 ?
Cu3 Cu2 Cu3 90.05(7) 2_756 . ?
Cu3 Cu2 Cu4 60.45(5) . . ?
Cu3 Cu2 Cu4 45.42(6) 2_756 . ?
Cu3 Cu2 I1 65.51(6) 2_756 2_756 ?
Cu3 Cu2 I2 68.03(6) 2_756 . ?
Cu3 Cu2 I3 147.66(8) 2_756 . ?
Cu4 Cu2 Cu1 45.42(5) 2_756 2_756 ?
Cu4 Cu2 Cu3 46.53(6) 2_756 . ?
Cu4 Cu2 Cu3 88.18(8) 2_756 2_756 ?
Cu4 Cu2 Cu4 90.58(7) 2_756 . ?
Cu4 Cu2 I1 66.70(6) 2_756 2_756 ?
Cu4 Cu2 I2 146.93(8) 2_756 . ?
Cu4 Cu2 I3 68.64(6) 2_756 . ?
I1 Cu2 Cu1 57.33(4) 2_756 2_756 ?
I1 Cu2 Cu3 109.63(6) 2_756 . ?
I1 Cu2 Cu4 107.99(5) 2_756 . ?
I2 Cu2 Cu1 106.98(6) . 2_756 ?
I2 Cu2 Cu3 108.49(6) . . ?
I2 Cu2 Cu4 56.39(4) . . ?
I2 Cu2 I1 118.41(5) . 2_756 ?
I3 Cu2 Cu1 110.09(6) . 2_756 ?
I3 Cu2 Cu3 57.68(4) . . ?
I3 Cu2 Cu4 110.26(6) . . ?
I3 Cu2 I1 120.12(6) . 2_756 ?
I3 Cu2 I2 120.92(5) . . ?
Cu1 Cu3 Cu1 87.90(7) . 2_756 ?
Cu1 Cu3 Cu2 89.86(8) . 2_756 ?
Cu1 Cu3 Cu2 44.04(6) . . ?
Cu1 Cu3 Cu4 90.14(8) . 2_756 ?
Cu1 Cu3 Cu4 44.73(6) . . ?
Cu1 Cu3 Cu4 58.89(5) 2_756 . ?
Cu1 Cu3 I1 69.29(6) . . ?
Cu1 Cu3 I2 144.88(8) . 2_756 ?
Cu1 Cu3 I3 68.73(6) . . ?
Cu2 Cu3 Cu1 43.29(5) 2_756 2_756 ?
Cu2 Cu3 Cu1 59.88(5) . 2_756 ?
Cu2 Cu3 Cu2 89.95(7) 2_756 . ?
Cu2 Cu3 Cu4 60.73(5) . . ?
Cu2 Cu3 Cu4 45.19(5) 2_756 . ?
Cu2 Cu3 I1 67.82(6) 2_756 . ?
Cu2 Cu3 I2 65.65(6) 2_756 2_756 ?
Cu2 Cu3 I3 147.32(8) 2_756 . ?
Cu4 Cu3 Cu1 44.91(5) 2_756 2_756 ?
Cu4 Cu3 Cu2 88.12(8) 2_756 2_756 ?
Cu4 Cu3 Cu2 46.14(5) 2_756 . ?
Cu4 Cu3 Cu4 90.53(7) 2_756 . ?
Cu4 Cu3 I1 147.59(8) 2_756 . ?
Cu4 Cu3 I2 65.51(6) 2_756 2_756 ?
Cu4 Cu3 I3 68.32(6) 2_756 . ?
I1 Cu3 Cu1 107.41(6) . 2_756 ?
I1 Cu3 Cu2 109.95(6) . . ?
I1 Cu3 Cu4 57.16(4) . . ?
I1 Cu3 I2 118.36(6) . 2_756 ?
I1 Cu3 I3 122.00(6) . . ?
I2 Cu3 Cu1 56.98(4) 2_756 2_756 ?
I2 Cu3 Cu2 108.11(6) 2_756 . ?
I2 Cu3 Cu4 107.58(6) 2_756 . ?
I3 Cu3 Cu1 109.10(6) . 2_756 ?
I3 Cu3 Cu2 57.44(4) . . ?
I3 Cu3 Cu4 110.29(6) . . ?
I3 Cu3 I2 119.13(6) . 2_756 ?
Cu1 Cu4 Cu1 87.42(7) . 2_756 ?
Cu1 Cu4 Cu2 43.01(5) . . ?
Cu1 Cu4 Cu2 59.77(5) 2_756 . ?
Cu1 Cu4 Cu2 88.73(8) . 2_756 ?
Cu1 Cu4 Cu3 89.39(8) . 2_756 ?
Cu1 Cu4 Cu3 60.47(5) 2_756 . ?
Cu1 Cu4 Cu3 42.16(5) . . ?
Cu1 Cu4 I1 67.69(5) . . ?
Cu1 Cu4 I2 68.36(6) . . ?
Cu1 Cu4 I3 144.81(8) . 2_756 ?
Cu2 Cu4 Cu1 44.18(5) 2_756 2_756 ?
Cu2 Cu4 Cu2 89.42(7) 2_756 . ?
Cu2 Cu4 Cu3 87.33(8) 2_756 2_756 ?
Cu2 Cu4 Cu3 46.63(6) 2_756 . ?
Cu2 Cu4 I1 67.99(6) 2_756 . ?
Cu2 Cu4 I2 146.38(8) 2_756 . ?
Cu2 Cu4 I3 66.18(6) 2_756 2_756 ?
Cu3 Cu4 Cu1 43.18(5) 2_756 2_756 ?
Cu3 Cu4 Cu2 58.82(5) . . ?
Cu3 Cu4 Cu2 46.46(6) 2_756 . ?
Cu3 Cu4 Cu3 89.47(7) 2_756 . ?
Cu3 Cu4 I1 145.84(8) 2_756 . ?
Cu3 Cu4 I2 68.88(6) 2_756 . ?
Cu3 Cu4 I3 66.24(6) 2_756 2_756 ?
I1 Cu4 Cu1 108.17(5) . 2_756 ?
I1 Cu4 Cu2 107.69(5) . . ?
I1 Cu4 Cu3 56.46(4) . . ?
I1 Cu4 I3 119.28(5) . 2_756 ?
I2 Cu4 Cu1 108.08(6) . 2_756 ?
I2 Cu4 Cu2 57.00(4) . . ?
I2 Cu4 Cu3 107.60(6) . . ?
I2 Cu4 I1 120.29(5) . . ?
I2 Cu4 I3 120.06(5) . 2_756 ?
I3 Cu4 Cu1 57.39(4) 2_756 2_756 ?
I3 Cu4 Cu2 109.42(5) 2_756 . ?
I3 Cu4 Cu3 109.54(6) 2_756 . ?
Cu1 I1 Cu2 64.80(4) . 2_756 ?
Cu3 I1 Cu1 43.09(4) . . ?
Cu3 I1 Cu2 46.67(4) . 2_756 ?
Cu3 I1 Cu4 66.37(4) . . ?
Cu4 I1 Cu1 45.11(4) . . ?
Cu4 I1 Cu2 45.31(4) . 2_756 ?
Cu1 I2 Cu3 65.09(4) . 2_756 ?
Cu2 I2 Cu1 43.70(4) . . ?
Cu2 I2 Cu3 46.32(4) . 2_756 ?
Cu4 I2 Cu1 45.23(4) . . ?
Cu4 I2 Cu2 66.61(4) . . ?
Cu4 I2 Cu3 45.62(4) . 2_756 ?
Cu1 I3 Cu4 64.05(4) . 2_756 ?
Cu2 I3 Cu1 43.79(4) . . ?
Cu2 I3 Cu3 64.88(4) . . ?
Cu2 I3 Cu4 45.18(4) . 2_756 ?
Cu3 I3 Cu1 42.90(4) . . ?
Cu3 I3 Cu4 45.44(4) . 2_756 ?
N1 P1 N3 113.3(2) . . ?
N1 P1 N2 112.6(2) . . ?
N3 P1 N2 111.3(2) . . ?
O1 P1 N1 106.01(16) . . ?
O1 P1 N3 107.00(16) . . ?
O1 P1 N2 106.11(15) . . ?
C1 N1 P1 125.4(4) . . ?
C4 N1 P1 124.0(4) . . ?
C4 N1 C1 109.4(4) . . ?
C9 N3 P1 125.9(3) . . ?
C9 N3 C12 110.8(4) . . ?
C12 N3 P1 123.3(3) . . ?
P1 O1 P1 180.0 . 2_665 ?
C8 N2 P1 125.2(3) . . ?
C8 N2 C5 110.2(4) . . ?
C5 N2 P1 122.7(3) . . ?
N3 C9 H9A 111.2 . . ?
N3 C9 H9B 111.2 . . ?
N3 C9 C10 102.7(4) . . ?
H9A C9 H9B 109.1 . . ?
C10 C9 H9A 111.2 . . ?
C10 C9 H9B 111.2 . . ?
N3 C12 H12A 110.9 . . ?
N3 C12 H12B 110.9 . . ?
N3 C12 C11 104.4(4) . . ?
H12A C12 H12B 108.9 . . ?
C11 C12 H12A 110.9 . . ?
C11 C12 H12B 110.9 . . ?
C12 C11 H11A 110.5 . . ?
C12 C11 H11B 110.5 . . ?
H11A C11 H11B 108.7 . . ?
C10 C11 C12 106.0(5) . . ?
C10 C11 H11A 110.5 . . ?
C10 C11 H11B 110.5 . . ?
N1 C1 H1A 110.8 . . ?
N1 C1 H1B 110.8 . . ?
H1A C1 H1B 108.9 . . ?
C2 C1 N1 104.8(5) . . ?
C2 C1 H1A 110.8 . . ?
C2 C1 H1B 110.8 . . ?
N2 C8 H8A 110.8 . . ?
N2 C8 H8B 110.8 . . ?
N2 C8 C7 104.7(5) . . ?
H8A C8 H8B 108.9 . . ?
C7 C8 H8A 110.8 . . ?
C7 C8 H8B 110.8 . . ?
C9 C10 H10A 110.5 . . ?
C9 C10 H10B 110.5 . . ?
C11 C10 C9 106.0(5) . . ?
C11 C10 H10A 110.5 . . ?
C11 C10 H10B 110.5 . . ?
H10A C10 H10B 108.7 . . ?
N2 C5 H5A 110.9 . . ?
N2 C5 H5B 110.9 . . ?
H5A C5 H5B 108.9 . . ?
C6 C5 N2 104.3(5) . . ?
C6 C5 H5A 110.9 . . ?
C6 C5 H5B 110.9 . . ?
C8 C7 H7A 109.9 . . ?
C8 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C6 C7 C8 108.8(5) . . ?
C6 C7 H7A 109.9 . . ?
C6 C7 H7B 109.9 . . ?
N1 C4 H4A 110.7 . . ?
N1 C4 H4B 110.7 . . ?
N1 C4 C3 105.1(5) . . ?
H4A C4 H4B 108.8 . . ?
C3 C4 H4A 110.7 . . ?
C3 C4 H4B 110.7 . . ?
C1 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
C3 C2 C1 109.2(6) . . ?
C3 C2 H2A 109.8 . . ?
C3 C2 H2B 109.8 . . ?
C4 C3 H3A 110.0 . . ?
C4 C3 H3B 110.0 . . ?
C2 C3 C4 108.6(6) . . ?
C2 C3 H3A 110.0 . . ?
C2 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
C7 C6 C5 109.8(6) . . ?
C7 C6 H6A 109.7 . . ?
C7 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?

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
Cu2 Cu1 Cu3 Cu1 43.26(5) 2_756 . . 2_756 ?
Cu2 Cu1 Cu3 Cu1 -46.81(6) . . . 2_756 ?
Cu2 Cu1 Cu3 Cu2 -90.06(8) . . . 2_756 ?
Cu2 Cu1 Cu3 Cu2 90.06(8) 2_756 . . . ?
Cu2 Cu1 Cu3 Cu4 -2.48(8) 2_756 . . . ?
Cu2 Cu1 Cu3 Cu4 -1.94(8) . . . 2_756 ?
Cu2 Cu1 Cu3 Cu4 88.12(8) 2_756 . . 2_756 ?
Cu2 Cu1 Cu3 Cu4 -92.55(8) . . . . ?
Cu2 Cu1 Cu3 I1 -156.32(7) . . . . ?
Cu2 Cu1 Cu3 I1 -66.25(6) 2_756 . . . ?
Cu2 Cu1 Cu3 I2 43.94(12) 2_756 . . 2_756 ?
Cu2 Cu1 Cu3 I2 -46.12(16) . . . 2_756 ?
Cu2 Cu1 Cu3 I3 64.64(6) . . . . ?
Cu2 Cu1 Cu3 I3 154.71(7) 2_756 . . . ?
Cu3 Cu1 Cu3 Cu1 0.0 2_756 . . 2_756 ?
Cu3 Cu1 Cu3 Cu2 -43.26(5) 2_756 . . 2_756 ?
Cu3 Cu1 Cu3 Cu2 46.81(6) 2_756 . . . ?
Cu3 Cu1 Cu3 Cu4 44.86(6) 2_756 . . 2_756 ?
Cu3 Cu1 Cu3 Cu4 -45.74(6) 2_756 . . . ?
Cu3 Cu1 Cu3 I1 -109.51(5) 2_756 . . . ?
Cu3 Cu1 Cu3 I2 0.68(13) 2_756 . . 2_756 ?
Cu3 Cu1 Cu3 I3 111.45(5) 2_756 . . . ?
Cu4 Cu1 Cu3 Cu1 45.74(6) . . . 2_756 ?
Cu4 Cu1 Cu3 Cu1 -44.86(6) 2_756 . . 2_756 ?
Cu4 Cu1 Cu3 Cu2 1.94(8) 2_756 . . . ?
Cu4 Cu1 Cu3 Cu2 92.55(8) . . . . ?
Cu4 Cu1 Cu3 Cu2 2.48(8) . . . 2_756 ?
Cu4 Cu1 Cu3 Cu2 -88.12(8) 2_756 . . 2_756 ?
Cu4 Cu1 Cu3 Cu4 -90.61(8) 2_756 . . . ?
Cu4 Cu1 Cu3 Cu4 90.61(8) . . . 2_756 ?
Cu4 Cu1 Cu3 I1 -63.77(6) . . . . ?
Cu4 Cu1 Cu3 I1 -154.37(7) 2_756 . . . ?
Cu4 Cu1 Cu3 I2 46.43(16) . . . 2_756 ?
Cu4 Cu1 Cu3 I2 -44.18(12) 2_756 . . 2_756 ?
Cu4 Cu1 Cu3 I3 66.59(6) 2_756 . . . ?
Cu4 Cu1 Cu3 I3 157.19(7) . . . . ?
I1 Cu1 Cu3 Cu1 109.51(5) . . . 2_756 ?
I1 Cu1 Cu3 Cu2 66.25(6) . . . 2_756 ?
I1 Cu1 Cu3 Cu2 156.32(7) . . . . ?
I1 Cu1 Cu3 Cu4 154.37(7) . . . 2_756 ?
I1 Cu1 Cu3 Cu4 63.77(6) . . . . ?
I1 Cu1 Cu3 I2 110.19(14) . . . 2_756 ?
I1 Cu1 Cu3 I3 -139.04(4) . . . . ?
I2 Cu1 Cu3 Cu1 0.79(15) . . . 2_756 ?
I2 Cu1 Cu3 Cu2 47.60(14) . . . . ?
I2 Cu1 Cu3 Cu2 -42.46(18) . . . 2_756 ?
I2 Cu1 Cu3 Cu4 45.66(18) . . . 2_756 ?
I2 Cu1 Cu3 Cu4 -44.95(14) . . . . ?
I2 Cu1 Cu3 I1 -108.72(15) . . . . ?
I2 Cu1 Cu3 I2 1.5(3) . . . 2_756 ?
I2 Cu1 Cu3 I3 112.24(16) . . . . ?
I3 Cu1 Cu3 Cu1 -111.45(5) . . . 2_756 ?
I3 Cu1 Cu3 Cu2 -154.71(7) . . . 2_756 ?
I3 Cu1 Cu3 Cu2 -64.64(6) . . . . ?
I3 Cu1 Cu3 Cu4 -66.59(6) . . . 2_756 ?
I3 Cu1 Cu3 Cu4 -157.19(7) . . . . ?
I3 Cu1 Cu3 I1 139.04(4) . . . . ?
I3 Cu1 Cu3 I2 -110.77(14) . . . 2_756 ?
P1 N1 C1 C2 158.6(5) . . . . ?
P1 N1 C4 C3 -152.0(5) . . . . ?
P1 N3 C9 C10 164.6(4) . . . . ?
P1 N3 C12 C11 176.4(4) . . . . ?
P1 N2 C8 C7 -158.3(5) . . . . ?
P1 N2 C5 C6 152.1(5) . . . . ?
N1 P1 N3 C9 -13.0(5) . . . . ?
N1 P1 N3 C12 168.4(4) . . . . ?
N1 P1 N2 C8 99.4(5) . . . . ?
N1 P1 N2 C5 -63.3(5) . . . . ?
N1 C1 C2 C3 -1.3(9) . . . . ?
N1 C4 C3 C2 -16.9(10) . . . . ?
N3 P1 N1 C1 -70.3(5) . . . . ?
N3 P1 N1 C4 96.1(5) . . . . ?
N3 P1 N2 C8 -29.1(5) . . . . ?
N3 P1 N2 C5 168.2(4) . . . . ?
N3 C9 C10 C11 29.6(7) . . . . ?
N3 C12 C11 C10 21.1(7) . . . . ?
O1 P1 N1 C1 46.8(4) . . . . ?
O1 P1 N1 C4 -146.9(5) . . . . ?
O1 P1 N3 C9 -129.5(4) . . . . ?
O1 P1 N3 C12 51.9(4) . . . . ?
O1 P1 N2 C8 -145.1(4) . . . . ?
O1 P1 N2 C5 52.2(4) . . . . ?
N2 P1 N1 C1 162.3(4) . . . . ?
N2 P1 N1 C4 -31.3(5) . . . . ?
N2 P1 N3 C9 115.1(5) . . . . ?
N2 P1 N3 C12 -63.6(5) . . . . ?
N2 C8 C7 C6 3.2(9) . . . . ?
N2 C5 C6 C7 14.9(10) . . . . ?
C9 N3 C12 C11 -2.4(6) . . . . ?
C12 N3 C9 C10 -16.6(6) . . . . ?
C12 C11 C10 C9 -32.2(7) . . . . ?
C1 N1 C4 C3 16.2(8) . . . . ?
C1 C2 C3 C4 11.5(10) . . . . ?
C8 N2 C5 C6 -12.9(7) . . . . ?
C8 C7 C6 C5 -11.6(11) . . . . ?
C5 N2 C8 C7 6.2(7) . . . . ?
C4 N1 C1 C2 -9.4(7) . . . . ?

_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_yzc20201cui80c
_database_code_depnum_ccdc_archive 'CCDC 2144841'
loop_
_audit_author_name
_audit_author_address
'H. H. Li'
;Fuzhou University
China
;
_audit_update_record             
;
2022-01-27 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
;
_audit_creation_date             2022-01-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cu2 I4, C24 H48 N6 O P2'
_chemical_formula_sum            'C24 H48 Cu2 I4 N6 O P2'
_chemical_formula_weight         1133.30
_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   12.7246(7)
_cell_length_b                   14.1746(7)
_cell_length_c                   19.8726(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3584.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.648
_shelx_estimated_absorpt_T_min   0.450
_exptl_absorpt_coefficient_mu    4.749
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6263
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0971 before and 0.0500 after correction.
The Ratio of minimum to maximum transmission is 0.8404.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0120
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            62067
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         2.050
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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                2853
_reflns_number_total             3169
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.00018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         3169
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0192
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0135P)²+6.8284P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0400
_refine_ls_wR_factor_ref         0.0415
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C1(H1A,H1B), C9(H9A,H9B), C8(H8A,H8B), C10(H10A,H10B), C4(H4A,
 H4B), C11(H11A,H11B), C7(H7A,H7B), C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B),
 C6(H6A,H6B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I2 I 0.08353(2) 0.36682(2) 0.52553(2) 0.03168(7) Uani 1 1 d . . . . .
I1 I -0.09882(2) 0.51798(2) 0.67936(2) 0.03869(8) Uani 1 1 d . . . . .
Cu1 Cu -0.03414(3) 0.50574(3) 0.56144(2) 0.02845(10) Uani 1 1 d . . . . .
P1 P 0.52260(6) 0.47900(5) 0.42355(4) 0.02416(17) Uani 1 1 d . . . . .
O1 O 0.500000 0.500000 0.500000 0.0552(10) Uani 1 2 d S . P . .
N1 N 0.64680(18) 0.46369(16) 0.41956(11) 0.0235(5) Uani 1 1 d . . . . .
N3 N 0.45223(18) 0.38812(16) 0.40809(11) 0.0221(5) Uani 1 1 d . . . . .
N2 N 0.4909(2) 0.56636(18) 0.37764(16) 0.0478(8) Uani 1 1 d . . . . .
C12 C 0.3460(2) 0.3693(2) 0.43600(15) 0.0338(7) Uani 1 1 d . . . . .
H12A H 0.296814 0.418503 0.423422 0.041 Uiso 1 1 calc R U . . .
H12B H 0.348007 0.364181 0.484657 0.041 Uiso 1 1 calc R U . . .
C1 C 0.7024(2) 0.3989(2) 0.46596(15) 0.0308(7) Uani 1 1 d . . . . .
H1A H 0.654018 0.353315 0.485105 0.037 Uiso 1 1 calc R U . . .
H1B H 0.735481 0.433730 0.502231 0.037 Uiso 1 1 calc R U . . .
C9 C 0.4724(2) 0.3279(2) 0.34799(14) 0.0266(6) Uani 1 1 d . . . . .
H9A H 0.525355 0.280442 0.357479 0.032 Uiso 1 1 calc R U . . .
H9B H 0.495074 0.365546 0.309901 0.032 Uiso 1 1 calc R U . . .
C8 C 0.3979(2) 0.5706(2) 0.33337(19) 0.0418(8) Uani 1 1 d . . . . .
H8A H 0.333622 0.572776 0.359545 0.050 Uiso 1 1 calc R U . . .
H8B H 0.395433 0.516367 0.303610 0.050 Uiso 1 1 calc R U . . .
C10 C 0.3659(3) 0.2828(2) 0.33478(17) 0.0404(8) Uani 1 1 d . . . . .
H10A H 0.323730 0.321820 0.305138 0.049 Uiso 1 1 calc R U . . .
H10B H 0.373833 0.220778 0.314819 0.049 Uiso 1 1 calc R U . . .
C4 C 0.7131(3) 0.4791(3) 0.35947(15) 0.0403(8) Uani 1 1 d . . . . .
H4A H 0.762492 0.530244 0.366677 0.048 Uiso 1 1 calc R U . . .
H4B H 0.670505 0.493178 0.320237 0.048 Uiso 1 1 calc R U . . .
C11 C 0.3169(3) 0.2763(2) 0.40400(17) 0.0369(8) Uani 1 1 d . . . . .
H11A H 0.241191 0.269102 0.401020 0.044 Uiso 1 1 calc R U . . .
H11B H 0.345708 0.223678 0.429202 0.044 Uiso 1 1 calc R U . . .
C7 C 0.4131(3) 0.6611(2) 0.29378(19) 0.0434(9) Uani 1 1 d . . . . .
H7A H 0.431769 0.647295 0.247496 0.052 Uiso 1 1 calc R U . . .
H7B H 0.349196 0.698460 0.294073 0.052 Uiso 1 1 calc R U . . .
C2 C 0.7846(3) 0.3500(2) 0.42253(19) 0.0458(9) Uani 1 1 d . . . . .
H2A H 0.854706 0.364863 0.438420 0.055 Uiso 1 1 calc R U . . .
H2B H 0.775127 0.282112 0.424095 0.055 Uiso 1 1 calc R U . . .
C3 C 0.7693(3) 0.3859(3) 0.35164(19) 0.0590(11) Uani 1 1 d . . . . .
H3A H 0.727334 0.342094 0.325508 0.071 Uiso 1 1 calc R U . . .
H3B H 0.836516 0.394550 0.329415 0.071 Uiso 1 1 calc R U . . .
C5 C 0.5462(4) 0.6585(3) 0.3775(3) 0.0874(19) Uani 1 1 d . . . . .
H5A H 0.539302 0.689271 0.420839 0.105 Uiso 1 1 calc R U . . .
H5B H 0.620251 0.649921 0.367730 0.105 Uiso 1 1 calc R U . . .
C6 C 0.4984(5) 0.7115(4) 0.3276(3) 0.109(2) Uani 1 1 d . . . . .
H6A H 0.550783 0.729423 0.294532 0.131 Uiso 1 1 calc R U . . .
H6B H 0.470669 0.768935 0.347400 0.131 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I2 Cu1 2.5746(4) . ?
I2 Cu1 2.5779(4) 5_566 ?
I1 Cu1 2.4898(4) . ?
Cu1 Cu1 2.5970(7) 5_566 ?
P1 O1 1.5746(7) . ?
P1 N1 1.597(2) . ?
P1 N3 1.599(2) . ?
P1 N2 1.590(3) . ?
N1 C1 1.481(4) . ?
N1 C4 1.478(4) . ?
N3 C12 1.485(4) . ?
N3 C9 1.491(3) . ?
N2 C8 1.475(4) . ?
N2 C5 1.483(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.510(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.523(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.521(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.518(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.513(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.511(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C6 1.464(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.511(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.384(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?

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 I2 Cu1 60.535(14) . 5_566 ?
I2 Cu1 I2 119.464(14) . 5_566 ?
I2 Cu1 Cu1 59.669(15) 5_566 5_566 ?
I2 Cu1 Cu1 59.795(14) . 5_566 ?
I1 Cu1 I2 120.108(16) . 5_566 ?
I1 Cu1 I2 120.427(16) . . ?
I1 Cu1 Cu1 179.53(3) . 5_566 ?
O1 P1 N1 104.74(9) . . ?
O1 P1 N3 103.62(9) . . ?
O1 P1 N2 111.10(13) . . ?
N1 P1 N3 115.80(12) . . ?
N2 P1 N1 109.18(14) . . ?
N2 P1 N3 112.02(13) . . ?
P1 O1 P1 180.0 5_666 . ?
C1 N1 P1 121.71(19) . . ?
C4 N1 P1 125.8(2) . . ?
C4 N1 C1 108.8(2) . . ?
C12 N3 P1 125.66(19) . . ?
C12 N3 C9 110.7(2) . . ?
C9 N3 P1 121.26(19) . . ?
C8 N2 P1 125.3(2) . . ?
C8 N2 C5 110.1(3) . . ?
C5 N2 P1 124.5(3) . . ?
N3 C12 H12A 111.2 . . ?
N3 C12 H12B 111.2 . . ?
N3 C12 C11 102.9(2) . . ?
H12A C12 H12B 109.1 . . ?
C11 C12 H12A 111.2 . . ?
C11 C12 H12B 111.2 . . ?
N1 C1 H1A 110.8 . . ?
N1 C1 H1B 110.8 . . ?
N1 C1 C2 104.9(2) . . ?
H1A C1 H1B 108.8 . . ?
C2 C1 H1A 110.8 . . ?
C2 C1 H1B 110.8 . . ?
N3 C9 H9A 111.2 . . ?
N3 C9 H9B 111.2 . . ?
N3 C9 C10 103.0(2) . . ?
H9A C9 H9B 109.1 . . ?
C10 C9 H9A 111.2 . . ?
C10 C9 H9B 111.2 . . ?
N2 C8 H8A 111.0 . . ?
N2 C8 H8B 111.0 . . ?
N2 C8 C7 104.0(3) . . ?
H8A C8 H8B 109.0 . . ?
C7 C8 H8A 111.0 . . ?
C7 C8 H8B 111.0 . . ?
C9 C10 H10A 111.0 . . ?
C9 C10 H10B 111.0 . . ?
H10A C10 H10B 109.0 . . ?
C11 C10 C9 103.7(2) . . ?
C11 C10 H10A 111.0 . . ?
C11 C10 H10B 111.0 . . ?
N1 C4 H4A 111.2 . . ?
N1 C4 H4B 111.2 . . ?
N1 C4 C3 102.9(3) . . ?
H4A C4 H4B 109.1 . . ?
C3 C4 H4A 111.2 . . ?
C3 C4 H4B 111.2 . . ?
C12 C11 C10 103.2(2) . . ?
C12 C11 H11A 111.1 . . ?
C12 C11 H11B 111.1 . . ?
C10 C11 H11A 111.1 . . ?
C10 C11 H11B 111.1 . . ?
H11A C11 H11B 109.1 . . ?
C8 C7 H7A 110.6 . . ?
C8 C7 H7B 110.6 . . ?
H7A C7 H7B 108.8 . . ?
C6 C7 C8 105.6(3) . . ?
C6 C7 H7A 110.6 . . ?
C6 C7 H7B 110.6 . . ?
C1 C2 H2A 110.4 . . ?
C1 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
C3 C2 C1 106.7(3) . . ?
C3 C2 H2A 110.4 . . ?
C3 C2 H2B 110.4 . . ?
C4 C3 H3A 110.7 . . ?
C4 C3 H3B 110.7 . . ?
C2 C3 C4 105.0(3) . . ?
C2 C3 H3A 110.7 . . ?
C2 C3 H3B 110.7 . . ?
H3A C3 H3B 108.8 . . ?
N2 C5 H5A 110.6 . . ?
N2 C5 H5B 110.6 . . ?
H5A C5 H5B 108.7 . . ?
C6 C5 N2 105.8(4) . . ?
C6 C5 H5A 110.6 . . ?
C6 C5 H5B 110.6 . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
C5 C6 C7 112.9(4) . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?

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
P1 N1 C1 C2 140.5(2) . . . . ?
P1 N1 C4 C3 -125.7(3) . . . . ?
P1 N3 C12 C11 179.0(2) . . . . ?
P1 N3 C9 C10 -154.8(2) . . . . ?
P1 N2 C8 C7 -171.8(3) . . . . ?
P1 N2 C5 C6 176.0(4) . . . . ?
O1 P1 N1 C1 49.9(2) . . . . ?
O1 P1 N1 C4 -154.3(2) . . . . ?
O1 P1 N3 C12 37.1(2) . . . . ?
O1 P1 N3 C9 -162.13(19) . . . . ?
O1 P1 N2 C8 -106.3(3) . . . . ?
O1 P1 N2 C5 68.5(4) . . . . ?
N1 P1 N3 C12 151.2(2) . . . . ?
N1 P1 N3 C9 -48.1(2) . . . . ?
N1 P1 N2 C8 138.7(3) . . . . ?
N1 P1 N2 C5 -46.5(4) . . . . ?
N1 C1 C2 C3 -2.5(4) . . . . ?
N1 C4 C3 C2 -33.1(3) . . . . ?
N3 P1 N1 C1 -63.5(2) . . . . ?
N3 P1 N1 C4 92.3(3) . . . . ?
N3 P1 N2 C8 9.1(4) . . . . ?
N3 P1 N2 C5 -176.1(4) . . . . ?
N3 C12 C11 C10 -35.1(3) . . . . ?
N3 C9 C10 C11 -30.3(3) . . . . ?
N2 P1 N1 C1 168.9(2) . . . . ?
N2 P1 N1 C4 -35.2(3) . . . . ?
N2 P1 N3 C12 -82.7(3) . . . . ?
N2 P1 N3 C9 78.0(3) . . . . ?
N2 C8 C7 C6 -12.1(5) . . . . ?
N2 C5 C6 C7 0.3(8) . . . . ?
C12 N3 C9 C10 8.5(3) . . . . ?
C1 N1 C4 C3 32.7(3) . . . . ?
C1 C2 C3 C4 22.2(4) . . . . ?
C9 N3 C12 C11 16.6(3) . . . . ?
C9 C10 C11 C12 41.2(3) . . . . ?
C8 N2 C5 C6 -8.5(6) . . . . ?
C8 C7 C6 C5 7.6(7) . . . . ?
C4 N1 C1 C2 -19.0(3) . . . . ?
C5 N2 C8 C7 12.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
