# Supplementary Information (SI) for Chemical Science.
# 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_exp_6578_auto
_database_code_depnum_ccdc_archive 'CCDC 2393520'
loop_
_audit_author_name
_audit_author_address
'Hongjin Zhang'
;WuYi University
China
;
_audit_update_record             
;
2024-10-24 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_audit_creation_date             2024-10-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H28 Cu I O P2, 2(C H2 Cl2)'
_chemical_formula_sum            'C38 H32 Cl4 Cu I O P2'
_chemical_formula_weight         898.81
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.5563(2)
_cell_length_b                   20.7370(2)
_cell_length_c                   14.8064(2)
_cell_angle_alpha                90
_cell_angle_beta                 116.901(2)
_cell_angle_gamma                90
_cell_volume                     3711.92(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30195
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      77.3180
_cell_measurement_theta_min      3.9690
_shelx_estimated_absorpt_T_max   0.216
_shelx_estimated_absorpt_T_min   0.136
_exptl_absorpt_coefficient_mu    11.060
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            40226
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.578
_diffrn_reflns_theta_max         66.578
_diffrn_reflns_theta_min         3.656
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00 -27.00   0.50    0.14    --  -91.75 125.00-180.00  104
  2  ω    -84.00 -34.00   0.50    0.05    --  -48.55 125.00-120.00  100
  3  ω     98.00 175.00   0.50    0.14    --  108.86  38.00 -60.00  154
  4  ω     96.00 178.00   0.50    0.14    --  108.86  38.00  30.00  164
  5  ω     99.00 176.00   0.50    0.14    --  108.86  38.00   0.00  154
  6  ω   -117.00 -37.00   0.50    0.05    --  -48.55 -57.00 -60.00  160
  7  ω   -163.00 -92.00   0.50    0.14    --  -91.75 -38.00-180.00  142
  8  ω   -165.00 -78.00   0.50    0.14    --  -91.75 -38.00 120.00  174
  9  ω   -151.00 -80.00   0.50    0.14    --  -91.75 -19.00  60.00  142
 10  ω    -66.00 -28.00   0.50    0.14    --  -91.75  77.00  60.00   76
 11  ω    -62.00  19.00   0.50    0.05    --  -48.55  57.00  60.00  162
 12  ω    -23.00   2.00   0.50    0.05    --  -48.55  19.00 -60.00   50
 13  ω    -66.00 -41.00   0.50    0.14    --  -91.75  57.00-150.00   50
 14  ω    -65.00 -23.00   0.50    0.14    --  -91.75  57.00 -90.00   84
 15  ω    -26.00  27.00   0.50    0.05    --  -48.55  19.00-180.00  106
 16  ω   -121.00 -74.00   0.50    0.05    --  -48.55-125.00   0.00   94
 17  ω   -121.00 -96.00   0.50    0.05    --  -48.55-125.00-120.00   50
 18  ω     40.00 112.00   0.50    0.14    --  108.86-125.00  30.00  144
 19  ω     41.00  71.00   0.50    0.14    --  108.86 -99.00  60.00   60
 20  ω     47.00 110.00   0.50    0.14    --  108.86-125.00   0.00  126
 21  ω     61.00 112.00   0.50    0.14    --  108.86-125.00 -30.00  102
 22  ω     64.00 102.00   0.50    0.14    --  108.86-125.00 -90.00   76
 23  ω     71.00 104.00   0.50    0.14    --  108.86 -99.00-180.00   66
 24  ω     36.00 111.00   0.50    0.14    --  108.86-125.00 -60.00  150
 25  ω     53.00 104.00   0.50    0.14    --  108.86 -99.00  30.00  102
 26  ω     76.00 106.00   0.50    0.14    --  108.86 -99.00  60.00   60
 27  ω     36.00  94.00   0.50    0.14    --  108.86 -99.00  90.00  116
 28  ω     58.00 104.00   0.50    0.14    --  108.86 -99.00 150.00   92
 29  ω    -20.00   6.00   0.50    0.05    --   48.55 -19.00 150.00   52
 30  ω     44.00  97.00   0.50    0.14    --  108.86 -99.00 120.00  106
 31  ω     40.00  65.00   0.50    0.14    --  108.86 -57.00 -90.00   50
 32  ω     40.00  68.00   0.50    0.14    --  108.86 -99.00-180.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0774968000
_diffrn_orient_matrix_UB_12      0.0264758000
_diffrn_orient_matrix_UB_13      0.0417114000
_diffrn_orient_matrix_UB_21      0.0841980000
_diffrn_orient_matrix_UB_22      0.0537041000
_diffrn_orient_matrix_UB_23      0.0560330000
_diffrn_orient_matrix_UB_31      -0.0560457000
_diffrn_orient_matrix_UB_32      0.0439823000
_diffrn_orient_matrix_UB_33      -0.0934352000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6381
_reflns_number_total             6559
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.001
_refine_diff_density_min         -1.287
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.061
_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)+(0.0491P)²+5.7398P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0887
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C01A(H01A,H01B), C01B(H01C,H01D)
2.b Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C011(H011), C012(H012), C013(H013), C014(H014), C015(H015),
 C016(H016), C017(H017), C018(H018), C019(H019)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I001 I -0.03853(2) 0.59030(2) 0.44092(2) 0.01612(8) Uani 1 1 d . . . . .
Cu02 Cu 0.12688(3) 0.53215(2) 0.59296(3) 0.01445(11) Uani 1 1 d . . . . .
P003 P 0.27303(6) 0.52488(4) 0.55539(5) 0.01391(15) Uani 1 1 d . . . . .
P004 P 0.17444(6) 0.57769(4) 0.74764(5) 0.01393(16) Uani 1 1 d . . . . .
Cl3 Cl -0.01805(9) 0.80334(5) 0.47339(8) 0.0485(3) Uani 1 1 d . . . . .
Cl2 Cl 0.20266(10) 0.82216(5) 0.63820(8) 0.0501(3) Uani 1 1 d . . . . .
Cl Cl 0.70651(15) 0.75806(9) 0.78936(14) 0.0877(5) Uani 1 1 d . . . . .
Cl1 Cl 0.66620(14) 0.75555(8) 0.96680(16) 0.0884(5) Uani 1 1 d . . . . .
O009 O 0.29876(17) 0.65089(11) 0.66531(15) 0.0188(4) Uani 1 1 d . . . . .
C00A C 0.1549(2) 0.53102(14) 0.8434(2) 0.0158(6) Uani 1 1 d . . . . .
C00B C -0.0033(3) 0.66114(16) 0.6958(2) 0.0208(6) Uani 1 1 d . . . . .
H00B H -0.045747 0.626717 0.653952 0.025 Uiso 1 1 calc R U . . .
C00C C 0.3720(3) 0.62627(15) 0.7603(2) 0.0181(6) Uani 1 1 d . . . . .
C00D C 0.3936(2) 0.48558(15) 0.6565(2) 0.0175(6) Uani 1 1 d . . . . .
C00E C 0.3307(3) 0.60050(16) 0.5340(2) 0.0181(6) Uani 1 1 d . . . . .
C00F C 0.3385(2) 0.65466(16) 0.5930(2) 0.0188(6) Uani 1 1 d . . . . .
C00G C 0.3230(3) 0.59437(14) 0.8129(2) 0.0178(6) Uani 1 1 d . . . . .
C00H C 0.1117(3) 0.65482(14) 0.7517(2) 0.0169(6) Uani 1 1 d . . . . .
C00I C 0.3929(3) 0.57168(17) 0.9098(2) 0.0249(7) Uani 1 1 d . . . . .
H00I H 0.362021 0.551249 0.948660 0.030 Uiso 1 1 calc R U . . .
C00J C 0.1480(3) 0.46520(18) 0.2613(2) 0.0260(7) Uani 1 1 d . . . . .
H00J H 0.090495 0.478680 0.198059 0.031 Uiso 1 1 calc R U . . .
C00K C 0.3174(3) 0.42649(16) 0.4457(2) 0.0208(6) Uani 1 1 d . . . . .
H00K H 0.375862 0.413219 0.508514 0.025 Uiso 1 1 calc R U . . .
C00L C 0.3802(3) 0.71310(17) 0.5801(3) 0.0264(7) Uani 1 1 d . . . . .
H00L H 0.384233 0.749103 0.621281 0.032 Uiso 1 1 calc R U . . .
C00M C 0.3742(3) 0.44145(17) 0.7171(2) 0.0248(7) Uani 1 1 d . . . . .
H00M H 0.300566 0.433245 0.705799 0.030 Uiso 1 1 calc R U . . .
C00N C 0.2518(2) 0.47875(15) 0.4426(2) 0.0169(6) Uani 1 1 d . . . . .
C00O C 0.3675(3) 0.60747(18) 0.4604(2) 0.0231(7) Uani 1 1 d . . . . .
H00O H 0.363839 0.571610 0.419055 0.028 Uiso 1 1 calc R U . . .
C00P C 0.1724(3) 0.70660(16) 0.8114(2) 0.0232(7) Uani 1 1 d . . . . .
H00P H 0.250411 0.703034 0.849405 0.028 Uiso 1 1 calc R U . . .
C00Q C 0.1657(3) 0.49781(17) 0.3496(2) 0.0224(7) Uani 1 1 d . . . . .
H00Q H 0.119455 0.532949 0.346794 0.027 Uiso 1 1 calc R U . . .
C00R C 0.5025(3) 0.49787(18) 0.6755(2) 0.0258(7) Uani 1 1 d . . . . .
H00R H 0.517344 0.527835 0.634687 0.031 Uiso 1 1 calc R U . . .
C00S C 0.1519(3) 0.46398(16) 0.8369(2) 0.0236(7) Uani 1 1 d . . . . .
H00S H 0.160163 0.443313 0.783454 0.028 Uiso 1 1 calc R U . . .
C00T C 0.1305(3) 0.52324(17) 0.9949(2) 0.0248(7) Uani 1 1 d . . . . .
H00T H 0.123709 0.543504 1.049374 0.030 Uiso 1 1 calc R U . . .
C00U C 0.1444(3) 0.56042(16) 0.9232(2) 0.0207(6) Uani 1 1 d . . . . .
H00U H 0.146871 0.606091 0.928808 0.025 Uiso 1 1 calc R U . . .
C00V C 0.4090(3) 0.66545(18) 0.4462(2) 0.0277(7) Uani 1 1 d . . . . .
H00V H 0.432841 0.669050 0.395194 0.033 Uiso 1 1 calc R U . . .
C00W C -0.0553(3) 0.71755(17) 0.7015(3) 0.0272(7) Uani 1 1 d . . . . .
H00W H -0.133308 0.721354 0.664039 0.033 Uiso 1 1 calc R U . . .
C00X C 0.2982(3) 0.39339(18) 0.3573(3) 0.0270(7) Uani 1 1 d . . . . .
H00X H 0.342730 0.357366 0.359965 0.032 Uiso 1 1 calc R U . . .
C00Y C 0.4160(3) 0.71830(18) 0.5061(3) 0.0295(8) Uani 1 1 d . . . . .
H00Y H 0.445169 0.757934 0.496520 0.035 Uiso 1 1 calc R U . . .
C00Z C 0.4854(3) 0.63383(17) 0.8000(2) 0.0259(7) Uani 1 1 d . . . . .
H00Z H 0.516521 0.655710 0.762628 0.031 Uiso 1 1 calc R U . . .
C010 C 0.2139(3) 0.41324(17) 0.2656(3) 0.0279(8) Uani 1 1 d . . . . .
H010 H 0.201217 0.391035 0.205171 0.034 Uiso 1 1 calc R U . . .
C011 C 0.1264(3) 0.45682(18) 0.9867(2) 0.0294(8) Uani 1 1 d . . . . .
H011 H 0.116340 0.431453 1.035262 0.035 Uiso 1 1 calc R U . . .
C012 C 0.1202(3) 0.76299(16) 0.8160(2) 0.0274(7) Uani 1 1 d . . . . .
H012 H 0.162671 0.797954 0.856284 0.033 Uiso 1 1 calc R U . . .
C013 C 0.4619(3) 0.40902(19) 0.7944(3) 0.0344(9) Uani 1 1 d . . . . .
H013 H 0.447813 0.377915 0.834233 0.041 Uiso 1 1 calc R U . . .
C014 C 0.1370(3) 0.42722(18) 0.9079(3) 0.0322(8) Uani 1 1 d . . . . .
H014 H 0.134059 0.381543 0.902471 0.039 Uiso 1 1 calc R U . . .
C015 C 0.0062(3) 0.76867(17) 0.7619(3) 0.0301(8) Uani 1 1 d . . . . .
H015 H -0.029680 0.807110 0.765971 0.036 Uiso 1 1 calc R U . . .
C016 C 0.5068(3) 0.57853(19) 0.9504(3) 0.0312(8) Uani 1 1 d . . . . .
H016 H 0.553179 0.562253 1.016093 0.037 Uiso 1 1 calc R U . . .
C017 C 0.5693(3) 0.4222(2) 0.8130(3) 0.0341(9) Uani 1 1 d . . . . .
H017 H 0.629247 0.400705 0.866375 0.041 Uiso 1 1 calc R U . . .
C018 C 0.5530(3) 0.6089(2) 0.8955(3) 0.0315(8) Uani 1 1 d . . . . .
H018 H 0.631102 0.612777 0.923106 0.038 Uiso 1 1 calc R U . . .
C019 C 0.5890(3) 0.4664(2) 0.7540(3) 0.0324(8) Uani 1 1 d . . . . .
H019 H 0.663005 0.475444 0.767226 0.039 Uiso 1 1 calc R U . . .
C01A C 0.1043(3) 0.76558(19) 0.5596(3) 0.0361(9) Uani 1 1 d . . . . .
H01A H 0.135800 0.740560 0.521827 0.043 Uiso 1 1 calc R U . . .
H01B H 0.087146 0.735084 0.601982 0.043 Uiso 1 1 calc R U . . .
C01B C 0.7385(5) 0.7918(3) 0.9068(5) 0.0660(15) Uani 1 1 d . . . . .
H01C H 0.720787 0.838412 0.898017 0.079 Uiso 1 1 calc R U . . .
H01D H 0.818954 0.787434 0.950981 0.079 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
I001 Cu02 2.6424(4) . ?
I001 Cu02 2.7550(5) 3_566 ?
Cu02 P003 2.2925(8) . ?
Cu02 P004 2.2840(8) . ?
P003 C00D 1.834(3) . ?
P003 C00E 1.842(3) . ?
P003 C00N 1.831(3) . ?
P004 C00A 1.832(3) . ?
P004 C00G 1.830(3) . ?
P004 C00H 1.825(3) . ?
Cl3 C01A 1.754(4) . ?
Cl2 C01A 1.762(4) . ?
Cl C01B 1.738(6) . ?
Cl1 C01B 1.762(6) . ?
O009 C00C 1.400(4) . ?
O009 C00F 1.401(4) . ?
C00A C00S 1.393(4) . ?
C00A C00U 1.393(4) . ?
C00B H00B 0.9500 . ?
C00B C00H 1.401(5) . ?
C00B C00W 1.388(5) . ?
C00C C00G 1.398(5) . ?
C00C C00Z 1.384(5) . ?
C00D C00M 1.387(5) . ?
C00D C00R 1.396(5) . ?
C00E C00F 1.397(5) . ?
C00E C00O 1.396(4) . ?
C00F C00L 1.387(5) . ?
C00G C00I 1.396(4) . ?
C00H C00P 1.398(4) . ?
C00I H00I 0.9500 . ?
C00I C016 1.388(5) . ?
C00J H00J 0.9500 . ?
C00J C00Q 1.393(5) . ?
C00J C010 1.383(5) . ?
C00K H00K 0.9500 . ?
C00K C00N 1.390(5) . ?
C00K C00X 1.394(5) . ?
C00L H00L 0.9500 . ?
C00L C00Y 1.389(5) . ?
C00M H00M 0.9500 . ?
C00M C013 1.395(5) . ?
C00N C00Q 1.399(4) . ?
C00O H00O 0.9500 . ?
C00O C00V 1.383(5) . ?
C00P H00P 0.9500 . ?
C00P C012 1.384(5) . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00R C019 1.385(5) . ?
C00S H00S 0.9500 . ?
C00S C014 1.386(5) . ?
C00T H00T 0.9500 . ?
C00T C00U 1.392(5) . ?
C00T C011 1.382(5) . ?
C00U H00U 0.9500 . ?
C00V H00V 0.9500 . ?
C00V C00Y 1.385(6) . ?
C00W H00W 0.9500 . ?
C00W C015 1.394(5) . ?
C00X H00X 0.9500 . ?
C00X C010 1.384(5) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C00Z C018 1.391(5) . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C011 C014 1.381(5) . ?
C012 H012 0.9500 . ?
C012 C015 1.387(5) . ?
C013 H013 0.9500 . ?
C013 C017 1.380(6) . ?
C014 H014 0.9500 . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C016 C018 1.382(6) . ?
C017 H017 0.9500 . ?
C017 C019 1.373(6) . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
C01A H01A 0.9900 . ?
C01A H01B 0.9900 . ?
C01B H01C 0.9900 . ?
C01B H01D 0.9900 . ?

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
Cu02 I001 Cu02 82.294(14) . 3_566 ?
I001 Cu02 I001 97.706(14) . 3_566 ?
P003 Cu02 I001 108.46(2) . . ?
P003 Cu02 I001 104.33(2) . 3_566 ?
P004 Cu02 I001 117.77(2) . 3_566 ?
P004 Cu02 I001 114.29(3) . . ?
P004 Cu02 P003 112.81(3) . . ?
C00D P003 Cu02 112.33(10) . . ?
C00D P003 C00E 103.17(14) . . ?
C00E P003 Cu02 117.79(10) . . ?
C00N P003 Cu02 117.34(10) . . ?
C00N P003 C00D 103.11(14) . . ?
C00N P003 C00E 101.06(14) . . ?
C00A P004 Cu02 118.91(10) . . ?
C00G P004 Cu02 110.59(10) . . ?
C00G P004 C00A 101.60(14) . . ?
C00H P004 Cu02 118.08(9) . . ?
C00H P004 C00A 101.82(13) . . ?
C00H P004 C00G 103.60(14) . . ?
C00C O009 C00F 116.4(2) . . ?
C00S C00A P004 118.9(2) . . ?
C00S C00A C00U 119.0(3) . . ?
C00U C00A P004 122.1(2) . . ?
C00H C00B H00B 119.9 . . ?
C00W C00B H00B 119.9 . . ?
C00W C00B C00H 120.2(3) . . ?
C00G C00C O009 115.6(3) . . ?
C00Z C00C O009 122.1(3) . . ?
C00Z C00C C00G 122.2(3) . . ?
C00M C00D P003 117.5(2) . . ?
C00M C00D C00R 118.8(3) . . ?
C00R C00D P003 123.7(2) . . ?
C00F C00E P003 119.6(2) . . ?
C00O C00E P003 123.5(3) . . ?
C00O C00E C00F 116.9(3) . . ?
C00E C00F O009 119.1(3) . . ?
C00L C00F O009 118.4(3) . . ?
C00L C00F C00E 122.4(3) . . ?
C00C C00G P004 118.8(2) . . ?
C00I C00G P004 123.5(3) . . ?
C00I C00G C00C 117.4(3) . . ?
C00B C00H P004 118.2(2) . . ?
C00P C00H P004 123.0(2) . . ?
C00P C00H C00B 118.7(3) . . ?
C00G C00I H00I 119.5 . . ?
C016 C00I C00G 121.0(3) . . ?
C016 C00I H00I 119.5 . . ?
C00Q C00J H00J 119.9 . . ?
C010 C00J H00J 119.9 . . ?
C010 C00J C00Q 120.1(3) . . ?
C00N C00K H00K 119.7 . . ?
C00N C00K C00X 120.5(3) . . ?
C00X C00K H00K 119.7 . . ?
C00F C00L H00L 120.4 . . ?
C00F C00L C00Y 119.1(3) . . ?
C00Y C00L H00L 120.4 . . ?
C00D C00M H00M 119.7 . . ?
C00D C00M C013 120.6(3) . . ?
C013 C00M H00M 119.7 . . ?
C00K C00N P003 122.9(2) . . ?
C00K C00N C00Q 119.3(3) . . ?
C00Q C00N P003 117.8(2) . . ?
C00E C00O H00O 119.3 . . ?
C00V C00O C00E 121.4(3) . . ?
C00V C00O H00O 119.3 . . ?
C00H C00P H00P 119.6 . . ?
C012 C00P C00H 120.8(3) . . ?
C012 C00P H00P 119.6 . . ?
C00J C00Q C00N 119.9(3) . . ?
C00J C00Q H00Q 120.0 . . ?
C00N C00Q H00Q 120.0 . . ?
C00D C00R H00R 120.0 . . ?
C019 C00R C00D 120.0(3) . . ?
C019 C00R H00R 120.0 . . ?
C00A C00S H00S 119.8 . . ?
C014 C00S C00A 120.4(3) . . ?
C014 C00S H00S 119.8 . . ?
C00U C00T H00T 120.1 . . ?
C011 C00T H00T 120.1 . . ?
C011 C00T C00U 119.9(3) . . ?
C00A C00U H00U 119.8 . . ?
C00T C00U C00A 120.4(3) . . ?
C00T C00U H00U 119.8 . . ?
C00O C00V H00V 119.8 . . ?
C00O C00V C00Y 120.4(3) . . ?
C00Y C00V H00V 119.8 . . ?
C00B C00W H00W 119.8 . . ?
C00B C00W C015 120.5(3) . . ?
C015 C00W H00W 119.8 . . ?
C00K C00X H00X 120.2 . . ?
C010 C00X C00K 119.7(3) . . ?
C010 C00X H00X 120.2 . . ?
C00L C00Y H00Y 120.1 . . ?
C00V C00Y C00L 119.7(3) . . ?
C00V C00Y H00Y 120.1 . . ?
C00C C00Z H00Z 120.5 . . ?
C00C C00Z C018 119.0(3) . . ?
C018 C00Z H00Z 120.5 . . ?
C00J C010 C00X 120.4(3) . . ?
C00J C010 H010 119.8 . . ?
C00X C010 H010 119.8 . . ?
C00T C011 H011 119.9 . . ?
C014 C011 C00T 120.2(3) . . ?
C014 C011 H011 119.9 . . ?
C00P C012 H012 119.9 . . ?
C00P C012 C015 120.3(3) . . ?
C015 C012 H012 119.9 . . ?
C00M C013 H013 120.0 . . ?
C017 C013 C00M 119.9(3) . . ?
C017 C013 H013 120.0 . . ?
C00S C014 H014 119.9 . . ?
C011 C014 C00S 120.2(3) . . ?
C011 C014 H014 119.9 . . ?
C00W C015 H015 120.3 . . ?
C012 C015 C00W 119.5(3) . . ?
C012 C015 H015 120.3 . . ?
C00I C016 H016 119.9 . . ?
C018 C016 C00I 120.3(3) . . ?
C018 C016 H016 119.9 . . ?
C013 C017 H017 120.1 . . ?
C019 C017 C013 119.8(3) . . ?
C019 C017 H017 120.1 . . ?
C00Z C018 H018 120.0 . . ?
C016 C018 C00Z 120.1(3) . . ?
C016 C018 H018 120.0 . . ?
C00R C019 H019 119.5 . . ?
C017 C019 C00R 120.9(3) . . ?
C017 C019 H019 119.5 . . ?
Cl3 C01A Cl2 111.5(2) . . ?
Cl3 C01A H01A 109.3 . . ?
Cl3 C01A H01B 109.3 . . ?
Cl2 C01A H01A 109.3 . . ?
Cl2 C01A H01B 109.3 . . ?
H01A C01A H01B 108.0 . . ?
Cl C01B Cl1 112.9(3) . . ?
Cl C01B H01C 109.0 . . ?
Cl C01B H01D 109.0 . . ?
Cl1 C01B H01C 109.0 . . ?
Cl1 C01B H01D 109.0 . . ?
H01C C01B H01D 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
Cu02 P003 C00D C00M 27.7(3) . . . . ?
Cu02 P003 C00D C00R -152.0(2) . . . . ?
Cu02 P003 C00E C00F 37.9(3) . . . . ?
Cu02 P003 C00E C00O -141.6(2) . . . . ?
Cu02 P003 C00N C00K -122.8(2) . . . . ?
Cu02 P003 C00N C00Q 57.5(3) . . . . ?
Cu02 P004 C00A C00S 23.6(3) . . . . ?
Cu02 P004 C00A C00U -157.3(2) . . . . ?
Cu02 P004 C00G C00C 48.5(3) . . . . ?
Cu02 P004 C00G C00I -125.2(3) . . . . ?
Cu02 P004 C00H C00B 49.0(3) . . . . ?
Cu02 P004 C00H C00P -134.0(2) . . . . ?
P003 C00D C00M C013 179.0(3) . . . . ?
P003 C00D C00R C019 179.6(3) . . . . ?
P003 C00E C00F O009 -2.0(4) . . . . ?
P003 C00E C00F C00L -179.4(2) . . . . ?
P003 C00E C00O C00V 179.2(3) . . . . ?
P003 C00N C00Q C00J 178.5(3) . . . . ?
P004 C00A C00S C014 -179.8(3) . . . . ?
P004 C00A C00U C00T -179.6(2) . . . . ?
P004 C00G C00I C016 171.4(3) . . . . ?
P004 C00H C00P C012 -176.6(2) . . . . ?
O009 C00C C00G P004 8.7(4) . . . . ?
O009 C00C C00G C00I -177.2(3) . . . . ?
O009 C00C C00Z C018 179.1(3) . . . . ?
O009 C00F C00L C00Y -177.6(3) . . . . ?
C00A P004 C00G C00C 175.7(2) . . . . ?
C00A P004 C00G C00I 2.0(3) . . . . ?
C00A P004 C00H C00B -83.2(2) . . . . ?
C00A P004 C00H C00P 93.8(3) . . . . ?
C00A C00S C014 C011 -0.9(6) . . . . ?
C00B C00H C00P C012 0.3(4) . . . . ?
C00B C00W C015 C012 0.4(5) . . . . ?
C00C O009 C00F C00E 85.4(3) . . . . ?
C00C O009 C00F C00L -97.1(3) . . . . ?
C00C C00G C00I C016 -2.4(5) . . . . ?
C00C C00Z C018 C016 -1.6(6) . . . . ?
C00D P003 C00E C00F -86.4(3) . . . . ?
C00D P003 C00E C00O 94.0(3) . . . . ?
C00D P003 C00N C00K 1.2(3) . . . . ?
C00D P003 C00N C00Q -178.4(2) . . . . ?
C00D C00M C013 C017 1.9(6) . . . . ?
C00D C00R C019 C017 1.0(6) . . . . ?
C00E P003 C00D C00M 155.6(3) . . . . ?
C00E P003 C00D C00R -24.2(3) . . . . ?
C00E P003 C00N C00K 107.7(3) . . . . ?
C00E P003 C00N C00Q -72.0(3) . . . . ?
C00E C00F C00L C00Y -0.2(5) . . . . ?
C00E C00O C00V C00Y 0.6(5) . . . . ?
C00F O009 C00C C00G -150.6(3) . . . . ?
C00F O009 C00C C00Z 30.3(4) . . . . ?
C00F C00E C00O C00V -0.3(5) . . . . ?
C00F C00L C00Y C00V 0.4(5) . . . . ?
C00G P004 C00A C00S -97.9(3) . . . . ?
C00G P004 C00A C00U 81.2(3) . . . . ?
C00G P004 C00H C00B 171.6(2) . . . . ?
C00G P004 C00H C00P -11.4(3) . . . . ?
C00G C00C C00Z C018 0.0(5) . . . . ?
C00G C00I C016 C018 0.9(6) . . . . ?
C00H P004 C00A C00S 155.3(3) . . . . ?
C00H P004 C00A C00U -25.6(3) . . . . ?
C00H P004 C00G C00C -78.9(3) . . . . ?
C00H P004 C00G C00I 107.3(3) . . . . ?
C00H C00B C00W C015 0.7(5) . . . . ?
C00H C00P C012 C015 0.7(5) . . . . ?
C00I C016 C018 C00Z 1.1(6) . . . . ?
C00K C00N C00Q C00J -1.2(5) . . . . ?
C00K C00X C010 C00J -0.7(5) . . . . ?
C00M C00D C00R C019 -0.2(5) . . . . ?
C00M C013 C017 C019 -1.1(6) . . . . ?
C00N P003 C00D C00M -99.5(3) . . . . ?
C00N P003 C00D C00R 80.7(3) . . . . ?
C00N P003 C00E C00F 167.1(2) . . . . ?
C00N P003 C00E C00O -12.4(3) . . . . ?
C00N C00K C00X C010 0.8(5) . . . . ?
C00O C00E C00F O009 177.6(3) . . . . ?
C00O C00E C00F C00L 0.2(5) . . . . ?
C00O C00V C00Y C00L -0.5(5) . . . . ?
C00P C012 C015 C00W -1.1(5) . . . . ?
C00Q C00J C010 C00X -0.3(5) . . . . ?
C00R C00D C00M C013 -1.2(5) . . . . ?
C00S C00A C00U C00T -0.4(5) . . . . ?
C00T C011 C014 C00S 0.1(6) . . . . ?
C00U C00A C00S C014 1.0(5) . . . . ?
C00U C00T C011 C014 0.5(6) . . . . ?
C00W C00B C00H P004 176.1(2) . . . . ?
C00W C00B C00H C00P -1.0(4) . . . . ?
C00X C00K C00N P003 -179.5(3) . . . . ?
C00X C00K C00N C00Q 0.2(5) . . . . ?
C00Z C00C C00G P004 -172.1(3) . . . . ?
C00Z C00C C00G C00I 2.0(5) . . . . ?
C010 C00J C00Q C00N 1.3(5) . . . . ?
C011 C00T C00U C00A -0.3(5) . . . . ?
C013 C017 C019 C00R -0.3(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.633
_oxdiff_exptl_absorpt_empirical_full_min 0.670
####################################################################### 
# 
# 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_exp_8760_auto
_database_code_depnum_ccdc_archive 'CCDC 2393525'
loop_
_audit_author_name
_audit_author_address
'Hongjin Zhang'
;WuYi University
China
;
_audit_update_record             
;
2024-10-24 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_audit_creation_date             2024-09-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H28 Cu I O P2, 2(C2 H3 N)'
_chemical_formula_sum            'C40 H34 Cu I N2 O P2'
_chemical_formula_weight         811.07
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   13.3463(5)
_cell_length_b                   20.2060(4)
_cell_length_c                   14.7519(5)
_cell_angle_alpha                90
_cell_angle_beta                 116.536(4)
_cell_angle_gamma                90
_cell_volume                     3559.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16813
_cell_measurement_temperature    150.00(11)
_cell_measurement_theta_max      77.4510
_cell_measurement_theta_min      3.9770
_shelx_estimated_absorpt_T_max   0.844
_shelx_estimated_absorpt_T_min   0.778
_exptl_absorpt_coefficient_mu    8.788
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            clear
_exptl_crystal_colour_lustre     clear
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24181
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         4.001
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     96.00 123.00   0.50    1.12    --  108.40  57.00 -90.00   54
  2  ω    137.00 170.00   0.50    1.12    --  108.40  57.00 -90.00   66
  3  ω     90.00 155.00   0.50    1.12    --  108.40 134.00-172.00  130
  4  ω    101.00 170.00   0.50    1.12    --  108.40  38.00-180.00  138
  5  ω    -25.00  20.00   0.50    0.28    --  -50.28  19.00  30.00   90
  6  ω    -26.00  14.00   0.50    0.28    --  -50.28  19.00 -30.00   80
  7  ω    -54.00 -28.00   0.50    1.12    --  -90.00  57.00   0.00   52
  8  ω   -103.00 -18.00   0.50    1.12    --  -90.00  77.00-150.00  170
  9  ω    -22.00   4.00   0.50    0.28    --  -50.28  19.00-180.00   52
 10  ω    -93.00 -46.00   0.50    0.28    --  -50.28 134.00-172.00   94
 11  ω    -87.00 -62.00   0.50    0.28    --  -50.28 136.00   5.00   50
 12  ω    -81.00 -56.00   0.50    1.12    --  -90.00 136.00   5.00   50
 13  ω   -117.00 -91.00   0.50    0.28    --  -50.28-136.00 -58.00   52
 14  ω   -137.00-112.00   0.50    1.12    --  -90.00-136.00 -58.00   50
 15  ω   -160.00 -82.00   0.50    1.12    --  -90.00 -38.00   0.00  156
 16  ω   -118.00 -90.00   0.50    1.12    --  -90.00-134.00 120.00   56
 17  ω   -113.00 -68.00   0.50    0.28    --  -50.28-134.00 120.00   90
 18  ω   -122.00 -73.00   0.50    0.28    --  -50.28-125.00 150.00   98
 19  ω     37.00  62.00   0.50    1.12    --  108.40 -57.00 120.00   50
 20  ω     37.00  62.00   0.50    1.12    --  108.40 -57.00  60.00   50
 21  ω     43.00  93.00   0.50    1.12    --  108.40 -77.00 120.00  100
 22  ω     87.00 118.00   0.50    1.12    --  108.40-134.00 120.00   62
 23  ω     51.00  76.00   0.50    0.28    --   50.28-134.00 120.00   50
 24  ω     49.00  96.00   0.50    1.12    --  108.40 -99.00  30.00   94
 25  ω     46.00  77.50   0.50    1.12    --  108.40 -99.00   0.00   63
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0014641000
_diffrn_orient_matrix_UB_12      -0.0051206000
_diffrn_orient_matrix_UB_13      0.1047636000
_diffrn_orient_matrix_UB_21      -0.1275195000
_diffrn_orient_matrix_UB_22      -0.0117621000
_diffrn_orient_matrix_UB_23      -0.0513834000
_diffrn_orient_matrix_UB_31      0.0198013000
_diffrn_orient_matrix_UB_32      -0.0751475000
_diffrn_orient_matrix_UB_33      0.0008424000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5639
_reflns_number_total             6128
_reflns_odcompleteness_completeness 97.09
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.256
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         6128
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.050
_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)+(0.0563P)²+3.0827P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.0967
_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.a Aromatic/amide H refined with riding coordinates:
 C007(H007), C008(H008), C00A(H00A), C00D(H00D), C00F(H00F), C00H(H00H),
 C00I(H00I), C00K(H00K), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00V(H00V), C00W(H00W),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012),
 C013(H013), C014(H014), C015(H015), C016(H016)
2.b Idealised Me refined as rotating group:
 C018(H01A,H01B,H01C), C01B(H01D,H01E,H01F)
;
_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
I001 I 0.48317(2) 0.58833(2) 0.43659(2) 0.02256(9) Uani 1 1 d . . . . .
Cu00 Cu 0.53906(4) 0.46260(2) 0.40776(3) 0.02096(13) Uani 1 1 d . . . . .
P003 P 0.72373(7) 0.47075(4) 0.44266(6) 0.01971(18) Uani 1 1 d . . . . .
P004 P 0.43793(7) 0.41251(4) 0.25561(6) 0.02029(19) Uani 1 1 d . . . . .
O005 O 0.6473(2) 0.33925(11) 0.33564(17) 0.0251(5) Uani 1 1 d . . . . .
C006 C 0.7437(3) 0.51219(16) 0.3411(2) 0.0219(7) Uani 1 1 d . . . . .
C007 C 0.8795(3) 0.53462(19) 0.7356(3) 0.0310(8) Uani 1 1 d . . . . .
H007 H 0.884205 0.520095 0.798613 0.037 Uiso 1 1 calc R U . . .
C008 C 0.3090(3) 0.32775(17) 0.3073(3) 0.0275(7) Uani 1 1 d . . . . .
H008 H 0.301292 0.365011 0.342935 0.033 Uiso 1 1 calc R U . . .
C009 C 0.8105(3) 0.51925(16) 0.5556(2) 0.0231(7) Uani 1 1 d . . . . .
C00A C 0.8150(3) 0.49941(18) 0.6483(3) 0.0270(7) Uani 1 1 d . . . . .
H00A H 0.773735 0.461829 0.651252 0.032 Uiso 1 1 calc R U . . .
C00B C 0.3763(3) 0.33188(16) 0.2581(2) 0.0241(7) Uani 1 1 d . . . . .
C00C C 0.3177(3) 0.45626(16) 0.1576(2) 0.0246(7) Uani 1 1 d . . . . .
C00D C 0.1394(3) 0.45822(19) 0.0089(3) 0.0309(8) Uani 1 1 d . . . . .
H00D H 0.078084 0.435150 -0.042030 0.037 Uiso 1 1 calc R U . . .
C00E C 0.5228(3) 0.39636(16) 0.1886(2) 0.0237(7) Uani 1 1 d . . . . .
C00F C 0.8695(3) 0.57530(17) 0.5527(3) 0.0280(7) Uani 1 1 d . . . . .
H00F H 0.866727 0.589325 0.490200 0.034 Uiso 1 1 calc R U . . .
C00G C 0.6249(3) 0.36349(16) 0.2401(2) 0.0244(7) Uani 1 1 d . . . . .
C00H C 0.8310(3) 0.49798(18) 0.3173(3) 0.0286(7) Uani 1 1 d . . . . .
H00H H 0.884500 0.465159 0.354881 0.034 Uiso 1 1 calc R U . . .
C00I C 0.4965(3) 0.41994(17) 0.0911(3) 0.0276(8) Uani 1 1 d . . . . .
H00I H 0.427181 0.441976 0.053610 0.033 Uiso 1 1 calc R U . . .
C00J C 0.7599(3) 0.33786(16) 0.4081(3) 0.0246(7) Uani 1 1 d . . . . .
C00K C 0.3190(3) 0.52490(17) 0.1573(2) 0.0265(7) Uani 1 1 d . . . . .
H00K H 0.380339 0.548140 0.207950 0.032 Uiso 1 1 calc R U . . .
C00L C 0.8082(3) 0.39462(17) 0.4648(2) 0.0231(7) Uani 1 1 d . . . . .
C00M C 0.1410(3) 0.52638(19) 0.0091(3) 0.0318(8) Uani 1 1 d . . . . .
H00M H 0.080541 0.550315 -0.041389 0.038 Uiso 1 1 calc R U . . .
C00N C 0.2529(3) 0.26945(19) 0.3047(3) 0.0334(8) Uani 1 1 d . . . . .
H00N H 0.205715 0.267185 0.337405 0.040 Uiso 1 1 calc R U . . .
C00O C 0.9325(3) 0.61103(19) 0.6408(3) 0.0332(8) Uani 1 1 d . . . . .
H00O H 0.972333 0.649349 0.638032 0.040 Uiso 1 1 calc R U . . .
C00P C 0.3895(4) 0.27631(17) 0.2085(3) 0.0331(8) Uani 1 1 d . . . . .
H00P H 0.435866 0.278445 0.174950 0.040 Uiso 1 1 calc R U . . .
C00Q C 0.2270(3) 0.42327(18) 0.0830(3) 0.0275(8) Uani 1 1 d . . . . .
H00Q H 0.225107 0.376274 0.082719 0.033 Uiso 1 1 calc R U . . .
C00R C 0.9287(3) 0.27596(19) 0.4974(3) 0.0350(9) Uani 1 1 d . . . . .
H00R H 0.969618 0.235842 0.508337 0.042 Uiso 1 1 calc R U . . .
C00S C 0.9372(3) 0.59076(18) 0.7322(3) 0.0333(9) Uani 1 1 d . . . . .
H00S H 0.979845 0.615203 0.792302 0.040 Uiso 1 1 calc R U . . .
C00T C 0.9189(3) 0.38974(18) 0.5389(3) 0.0278(7) Uani 1 1 d . . . . .
H00T H 0.954096 0.427294 0.579341 0.033 Uiso 1 1 calc R U . . .
N00U N 0.4588(4) 0.1800(2) 0.5408(3) 0.0636(12) Uani 1 1 d . . . . .
C00V C 0.6670(3) 0.56014(19) 0.2851(3) 0.0320(8) Uani 1 1 d . . . . .
H00V H 0.605742 0.569988 0.299154 0.038 Uiso 1 1 calc R U . . .
C00W C 0.9788(3) 0.33101(19) 0.5547(3) 0.0320(8) Uani 1 1 d . . . . .
H00W H 1.054362 0.328899 0.605231 0.038 Uiso 1 1 calc R U . . .
C00X C 0.6981(3) 0.35484(18) 0.1979(3) 0.0318(8) Uani 1 1 d . . . . .
H00X H 0.766994 0.332156 0.234372 0.038 Uiso 1 1 calc R U . . .
C00Y C 0.2305(3) 0.55985(19) 0.0827(3) 0.0322(8) Uani 1 1 d . . . . .
H00Y H 0.231760 0.606854 0.082518 0.039 Uiso 1 1 calc R U . . .
C00Z C 0.8183(3) 0.27910(18) 0.4234(3) 0.0327(8) Uani 1 1 d . . . . .
H00Z H 0.783229 0.241218 0.383740 0.039 Uiso 1 1 calc R U . . .
C010 C 0.7654(4) 0.57913(19) 0.1849(3) 0.0348(9) Uani 1 1 d . . . . .
H010 H 0.772254 0.601827 0.131522 0.042 Uiso 1 1 calc R U . . .
C011 C 0.6699(4) 0.37963(19) 0.1018(3) 0.0359(9) Uani 1 1 d . . . . .
H011 H 0.720225 0.374388 0.072766 0.043 Uiso 1 1 calc R U . . .
C012 C 0.2655(4) 0.21459(19) 0.2546(3) 0.0362(9) Uani 1 1 d . . . . .
H012 H 0.226384 0.174819 0.252204 0.043 Uiso 1 1 calc R U . . .
C013 C 0.5696(4) 0.41176(18) 0.0483(3) 0.0351(9) Uani 1 1 d . . . . .
H013 H 0.550384 0.428288 -0.017717 0.042 Uiso 1 1 calc R U . . .
C014 C 0.8412(4) 0.53113(19) 0.2394(3) 0.0359(9) Uani 1 1 d . . . . .
H014 H 0.901089 0.520529 0.223772 0.043 Uiso 1 1 calc R U . . .
C015 C 0.6789(4) 0.59390(19) 0.2088(3) 0.0380(10) Uani 1 1 d . . . . .
H015 H 0.626906 0.627662 0.172359 0.046 Uiso 1 1 calc R U . . .
C016 C 0.3348(4) 0.21782(19) 0.2082(3) 0.0403(10) Uani 1 1 d . . . . .
H016 H 0.345245 0.179711 0.175651 0.048 Uiso 1 1 calc R U . . .
C017 C 0.5135(4) 0.2075(2) 0.5109(3) 0.0454(11) Uani 1 1 d . . . . .
C018 C 0.5797(5) 0.2414(2) 0.4721(4) 0.0534(12) Uani 1 1 d . . . . .
H01A H 0.574206 0.218641 0.411430 0.080 Uiso 1 1 calc R U . . .
H01B H 0.658034 0.242076 0.523636 0.080 Uiso 1 1 calc R U . . .
H01C H 0.552460 0.286936 0.454679 0.080 Uiso 1 1 calc R U . . .
C019 C 0.6048(7) 0.7259(3) 0.3114(7) 0.083(2) Uani 1 1 d . . . . .
N01A N 0.5337(8) 0.7309(4) 0.2283(7) 0.126(3) Uani 1 1 d . . . . .
C01B C 0.6920(7) 0.7175(3) 0.4099(8) 0.100(3) Uani 1 1 d . . . . .
H01D H 0.763952 0.716253 0.407024 0.150 Uiso 1 1 calc R U . . .
H01E H 0.681069 0.675837 0.438357 0.150 Uiso 1 1 calc R U . . .
H01F H 0.691726 0.754442 0.452763 0.150 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
I001 Cu00 2.6511(5) 3_666 ?
I001 Cu00 2.7341(5) . ?
Cu00 P003 2.2875(10) . ?
Cu00 P004 2.2753(9) . ?
P003 C006 1.837(3) . ?
P003 C009 1.832(3) . ?
P003 C00L 1.848(3) . ?
P004 C00B 1.832(3) . ?
P004 C00C 1.837(3) . ?
P004 C00E 1.836(4) . ?
O005 C00G 1.393(4) . ?
O005 C00J 1.402(4) . ?
C006 C00H 1.389(5) . ?
C006 C00V 1.383(5) . ?
C007 H007 0.9500 . ?
C007 C00A 1.384(5) . ?
C007 C00S 1.385(6) . ?
C008 H008 0.9500 . ?
C008 C00B 1.388(5) . ?
C008 C00N 1.387(5) . ?
C009 C00A 1.400(5) . ?
C009 C00F 1.391(5) . ?
C00A H00A 0.9500 . ?
C00B C00P 1.393(5) . ?
C00C C00K 1.387(5) . ?
C00C C00Q 1.390(5) . ?
C00D H00D 0.9500 . ?
C00D C00M 1.377(5) . ?
C00D C00Q 1.385(5) . ?
C00E C00G 1.396(5) . ?
C00E C00I 1.402(5) . ?
C00F H00F 0.9500 . ?
C00F C00O 1.392(5) . ?
C00G C00X 1.384(5) . ?
C00H H00H 0.9500 . ?
C00H C014 1.388(5) . ?
C00I H00I 0.9500 . ?
C00I C013 1.389(6) . ?
C00J C00L 1.396(5) . ?
C00J C00Z 1.382(5) . ?
C00K H00K 0.9500 . ?
C00K C00Y 1.394(5) . ?
C00L C00T 1.394(5) . ?
C00M H00M 0.9500 . ?
C00M C00Y 1.380(6) . ?
C00N H00N 0.9500 . ?
C00N C012 1.384(6) . ?
C00O H00O 0.9500 . ?
C00O C00S 1.384(6) . ?
C00P H00P 0.9500 . ?
C00P C016 1.388(6) . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00R C00W 1.377(6) . ?
C00R C00Z 1.389(6) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00T C00W 1.391(5) . ?
N00U C017 1.151(7) . ?
C00V H00V 0.9500 . ?
C00V C015 1.385(5) . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00X C011 1.387(5) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C010 C014 1.373(6) . ?
C010 C015 1.382(6) . ?
C011 H011 0.9500 . ?
C011 C013 1.376(6) . ?
C012 H012 0.9500 . ?
C012 C016 1.377(6) . ?
C013 H013 0.9500 . ?
C014 H014 0.9500 . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C017 C018 1.424(8) . ?
C018 H01A 0.9800 . ?
C018 H01B 0.9800 . ?
C018 H01C 0.9800 . ?
C019 N01A 1.172(11) . ?
C019 C01B 1.408(12) . ?
C01B H01D 0.9800 . ?
C01B H01E 0.9800 . ?
C01B H01F 0.9800 . ?

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
Cu00 I001 Cu00 85.293(15) 3_666 . ?
I001 Cu00 I001 94.709(15) 3_666 . ?
P003 Cu00 I001 111.05(3) . 3_666 ?
P003 Cu00 I001 103.86(3) . . ?
P004 Cu00 I001 118.95(3) . . ?
P004 Cu00 I001 115.79(3) . 3_666 ?
P004 Cu00 P003 111.02(4) . . ?
C006 P003 Cu00 112.55(11) . . ?
C006 P003 C00L 102.96(15) . . ?
C009 P003 Cu00 115.03(12) . . ?
C009 P003 C006 103.60(15) . . ?
C009 P003 C00L 101.35(15) . . ?
C00L P003 Cu00 119.38(12) . . ?
C00B P004 Cu00 116.73(11) . . ?
C00B P004 C00C 101.64(16) . . ?
C00B P004 C00E 104.05(16) . . ?
C00C P004 Cu00 119.15(11) . . ?
C00E P004 Cu00 111.94(11) . . ?
C00E P004 C00C 101.17(16) . . ?
C00G O005 C00J 116.8(3) . . ?
C00H C006 P003 123.7(3) . . ?
C00V C006 P003 117.9(3) . . ?
C00V C006 C00H 118.4(3) . . ?
C00A C007 H007 119.6 . . ?
C00A C007 C00S 120.9(3) . . ?
C00S C007 H007 119.6 . . ?
C00B C008 H008 119.8 . . ?
C00N C008 H008 119.8 . . ?
C00N C008 C00B 120.3(3) . . ?
C00A C009 P003 118.0(3) . . ?
C00F C009 P003 123.0(3) . . ?
C00F C009 C00A 119.1(3) . . ?
C007 C00A C009 119.9(3) . . ?
C007 C00A H00A 120.1 . . ?
C009 C00A H00A 120.1 . . ?
C008 C00B P004 117.7(3) . . ?
C008 C00B C00P 119.3(3) . . ?
C00P C00B P004 122.9(3) . . ?
C00K C00C P004 118.4(3) . . ?
C00K C00C C00Q 119.0(3) . . ?
C00Q C00C P004 122.6(3) . . ?
C00M C00D H00D 119.9 . . ?
C00M C00D C00Q 120.1(3) . . ?
C00Q C00D H00D 119.9 . . ?
C00G C00E P004 118.6(2) . . ?
C00G C00E C00I 117.1(3) . . ?
C00I C00E P004 124.0(3) . . ?
C009 C00F H00F 119.7 . . ?
C009 C00F C00O 120.5(3) . . ?
C00O C00F H00F 119.7 . . ?
O005 C00G C00E 115.7(3) . . ?
C00X C00G O005 122.4(3) . . ?
C00X C00G C00E 121.9(3) . . ?
C006 C00H H00H 119.6 . . ?
C014 C00H C006 120.8(3) . . ?
C014 C00H H00H 119.6 . . ?
C00E C00I H00I 119.3 . . ?
C013 C00I C00E 121.4(4) . . ?
C013 C00I H00I 119.3 . . ?
C00L C00J O005 119.4(3) . . ?
C00Z C00J O005 118.4(3) . . ?
C00Z C00J C00L 122.1(3) . . ?
C00C C00K H00K 119.9 . . ?
C00C C00K C00Y 120.1(3) . . ?
C00Y C00K H00K 119.9 . . ?
C00J C00L P003 119.7(3) . . ?
C00T C00L P003 123.1(3) . . ?
C00T C00L C00J 117.1(3) . . ?
C00D C00M H00M 120.0 . . ?
C00D C00M C00Y 119.9(3) . . ?
C00Y C00M H00M 120.0 . . ?
C008 C00N H00N 119.9 . . ?
C012 C00N C008 120.1(4) . . ?
C012 C00N H00N 119.9 . . ?
C00F C00O H00O 120.0 . . ?
C00S C00O C00F 120.1(4) . . ?
C00S C00O H00O 120.0 . . ?
C00B C00P H00P 120.1 . . ?
C016 C00P C00B 119.9(4) . . ?
C016 C00P H00P 120.1 . . ?
C00C C00Q H00Q 119.7 . . ?
C00D C00Q C00C 120.7(3) . . ?
C00D C00Q H00Q 119.7 . . ?
C00W C00R H00R 120.0 . . ?
C00W C00R C00Z 120.0(3) . . ?
C00Z C00R H00R 120.0 . . ?
C007 C00S H00S 120.2 . . ?
C00O C00S C007 119.6(3) . . ?
C00O C00S H00S 120.2 . . ?
C00L C00T H00T 119.3 . . ?
C00W C00T C00L 121.4(3) . . ?
C00W C00T H00T 119.3 . . ?
C006 C00V H00V 119.8 . . ?
C006 C00V C015 120.5(4) . . ?
C015 C00V H00V 119.8 . . ?
C00R C00W C00T 120.1(4) . . ?
C00R C00W H00W 120.0 . . ?
C00T C00W H00W 120.0 . . ?
C00G C00X H00X 120.3 . . ?
C00G C00X C011 119.3(4) . . ?
C011 C00X H00X 120.3 . . ?
C00K C00Y H00Y 119.9 . . ?
C00M C00Y C00K 120.2(3) . . ?
C00M C00Y H00Y 119.9 . . ?
C00J C00Z C00R 119.4(4) . . ?
C00J C00Z H00Z 120.3 . . ?
C00R C00Z H00Z 120.3 . . ?
C014 C010 H010 120.5 . . ?
C014 C010 C015 118.9(3) . . ?
C015 C010 H010 120.5 . . ?
C00X C011 H011 119.8 . . ?
C013 C011 C00X 120.5(4) . . ?
C013 C011 H011 119.8 . . ?
C00N C012 H012 120.1 . . ?
C016 C012 C00N 119.8(3) . . ?
C016 C012 H012 120.1 . . ?
C00I C013 H013 120.1 . . ?
C011 C013 C00I 119.8(4) . . ?
C011 C013 H013 120.1 . . ?
C00H C014 H014 119.8 . . ?
C010 C014 C00H 120.5(4) . . ?
C010 C014 H014 119.8 . . ?
C00V C015 H015 119.6 . . ?
C010 C015 C00V 120.9(4) . . ?
C010 C015 H015 119.6 . . ?
C00P C016 H016 119.7 . . ?
C012 C016 C00P 120.6(4) . . ?
C012 C016 H016 119.7 . . ?
N00U C017 C018 179.1(5) . . ?
C017 C018 H01A 109.5 . . ?
C017 C018 H01B 109.5 . . ?
C017 C018 H01C 109.5 . . ?
H01A C018 H01B 109.5 . . ?
H01A C018 H01C 109.5 . . ?
H01B C018 H01C 109.5 . . ?
N01A C019 C01B 177.5(8) . . ?
C019 C01B H01D 109.5 . . ?
C019 C01B H01E 109.5 . . ?
C019 C01B H01F 109.5 . . ?
H01D C01B H01E 109.5 . . ?
H01D C01B H01F 109.5 . . ?
H01E C01B H01F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu00 P003 C006 C00H -148.8(3) . . . . ?
Cu00 P003 C006 C00V 31.1(3) . . . . ?
Cu00 P003 C009 C00A 57.7(3) . . . . ?
Cu00 P003 C009 C00F -120.8(3) . . . . ?
Cu00 P003 C00L C00J 37.5(3) . . . . ?
Cu00 P003 C00L C00T -140.3(3) . . . . ?
Cu00 P004 C00B C008 54.3(3) . . . . ?
Cu00 P004 C00B C00P -129.2(3) . . . . ?
Cu00 P004 C00C C00K 28.3(3) . . . . ?
Cu00 P004 C00C C00Q -153.0(3) . . . . ?
Cu00 P004 C00E C00G 51.4(3) . . . . ?
Cu00 P004 C00E C00I -122.9(3) . . . . ?
P003 C006 C00H C014 179.9(3) . . . . ?
P003 C006 C00V C015 178.8(3) . . . . ?
P003 C009 C00A C007 180.0(3) . . . . ?
P003 C009 C00F C00O 178.8(3) . . . . ?
P003 C00L C00T C00W 178.5(3) . . . . ?
P004 C00B C00P C016 -176.0(3) . . . . ?
P004 C00C C00K C00Y 178.5(3) . . . . ?
P004 C00C C00Q C00D -178.4(3) . . . . ?
P004 C00E C00G O005 6.9(4) . . . . ?
P004 C00E C00G C00X -174.0(3) . . . . ?
P004 C00E C00I C013 173.5(3) . . . . ?
O005 C00G C00X C011 179.3(3) . . . . ?
O005 C00J C00L P003 -0.6(4) . . . . ?
O005 C00J C00L C00T 177.3(3) . . . . ?
O005 C00J C00Z C00R -177.7(3) . . . . ?
C006 P003 C009 C00A -179.1(3) . . . . ?
C006 P003 C009 C00F 2.5(3) . . . . ?
C006 P003 C00L C00J -88.0(3) . . . . ?
C006 P003 C00L C00T 94.2(3) . . . . ?
C006 C00H C014 C010 0.6(6) . . . . ?
C006 C00V C015 C010 1.9(6) . . . . ?
C008 C00B C00P C016 0.5(6) . . . . ?
C008 C00N C012 C016 0.7(6) . . . . ?
C009 P003 C006 C00H 86.4(3) . . . . ?
C009 P003 C006 C00V -93.8(3) . . . . ?
C009 P003 C00L C00J 165.0(3) . . . . ?
C009 P003 C00L C00T -12.8(3) . . . . ?
C009 C00F C00O C00S 0.2(6) . . . . ?
C00A C007 C00S C00O -1.5(6) . . . . ?
C00A C009 C00F C00O 0.3(5) . . . . ?
C00B P004 C00C C00K 158.1(3) . . . . ?
C00B P004 C00C C00Q -23.1(3) . . . . ?
C00B P004 C00E C00G -75.6(3) . . . . ?
C00B P004 C00E C00I 110.2(3) . . . . ?
C00B C008 C00N C012 1.3(6) . . . . ?
C00B C00P C016 C012 1.4(6) . . . . ?
C00C P004 C00B C008 -77.0(3) . . . . ?
C00C P004 C00B C00P 99.5(3) . . . . ?
C00C P004 C00E C00G 179.3(3) . . . . ?
C00C P004 C00E C00I 5.0(3) . . . . ?
C00C C00K C00Y C00M 0.2(6) . . . . ?
C00D C00M C00Y C00K -0.4(6) . . . . ?
C00E P004 C00B C008 178.2(3) . . . . ?
C00E P004 C00B C00P -5.3(3) . . . . ?
C00E P004 C00C C00K -94.8(3) . . . . ?
C00E P004 C00C C00Q 83.9(3) . . . . ?
C00E C00G C00X C011 0.2(5) . . . . ?
C00E C00I C013 C011 0.3(6) . . . . ?
C00F C009 C00A C007 -1.5(5) . . . . ?
C00F C00O C00S C007 0.4(6) . . . . ?
C00G O005 C00J C00L 84.8(4) . . . . ?
C00G O005 C00J C00Z -97.6(4) . . . . ?
C00G C00E C00I C013 -0.9(5) . . . . ?
C00G C00X C011 C013 -0.8(6) . . . . ?
C00H C006 C00V C015 -1.3(6) . . . . ?
C00I C00E C00G O005 -178.5(3) . . . . ?
C00I C00E C00G C00X 0.6(5) . . . . ?
C00J O005 C00G C00E -147.9(3) . . . . ?
C00J O005 C00G C00X 33.0(4) . . . . ?
C00J C00L C00T C00W 0.6(5) . . . . ?
C00K C00C C00Q C00D 0.4(5) . . . . ?
C00L P003 C006 C00H -18.9(3) . . . . ?
C00L P003 C006 C00V 160.9(3) . . . . ?
C00L P003 C009 C00A -72.6(3) . . . . ?
C00L P003 C009 C00F 109.0(3) . . . . ?
C00L C00J C00Z C00R -0.1(5) . . . . ?
C00L C00T C00W C00R -0.6(5) . . . . ?
C00M C00D C00Q C00C -0.5(6) . . . . ?
C00N C008 C00B P004 174.8(3) . . . . ?
C00N C008 C00B C00P -1.8(5) . . . . ?
C00N C012 C016 C00P -2.0(6) . . . . ?
C00Q C00C C00K C00Y -0.2(5) . . . . ?
C00Q C00D C00M C00Y 0.5(6) . . . . ?
C00S C007 C00A C009 2.1(5) . . . . ?
C00V C006 C00H C014 0.1(5) . . . . ?
C00W C00R C00Z C00J 0.2(5) . . . . ?
C00X C011 C013 C00I 0.6(6) . . . . ?
C00Z C00J C00L P003 -178.2(3) . . . . ?
C00Z C00J C00L C00T -0.3(5) . . . . ?
C00Z C00R C00W C00T 0.1(5) . . . . ?
C014 C010 C015 C00V -1.3(7) . . . . ?
C015 C010 C014 C00H 0.0(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.767
_oxdiff_exptl_absorpt_empirical_full_min 0.673
####################################################################### 
# 
# 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_exp_6527_auto
_database_code_depnum_ccdc_archive 'CCDC 2393523'
loop_
_audit_author_name
_audit_author_address
'Hongjin Zhang'
;WuYi University
China
;
_audit_update_record             
;
2024-10-24 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_audit_creation_date             2024-10-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H56 Cu2 I2 O2 P4'
_chemical_formula_sum            'C72 H56 Cu2 I2 O2 P4'
_chemical_formula_weight         1457.92
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu I O P C H'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.4634(8)
_cell_length_b                   18.73432(17)
_cell_length_c                   23.9159(15)
_cell_angle_alpha                90
_cell_angle_beta                 147.569(16)
_cell_angle_gamma                90
_cell_volume                     3235.0(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    27040
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      76.8200
_cell_measurement_theta_min      3.7010
_shelx_estimated_absorpt_T_max   0.448
_shelx_estimated_absorpt_T_min   0.250
_exptl_absorpt_coefficient_mu    9.581
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_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  0.0496
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            41143
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.577
_diffrn_reflns_theta_max         66.577
_diffrn_reflns_theta_min         3.709
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    131.00 160.00   0.50    0.29    --  108.86  38.00-180.00   58
  2  ω    102.00 127.00   0.50    0.29    --  108.86  38.00-180.00   50
  3  ω     98.00 177.00   0.50    0.29    --  108.86  38.00-120.00  158
  4  ω    -14.00  27.00   0.50    0.07    --  -48.33  19.00 -60.00   82
  5  ω    -53.00 -24.00   0.50    0.29    --  -91.75  57.00 -60.00   58
  6  ω    -22.00  25.00   0.50    0.07    --  -48.33  19.00-150.00   94
  7  ω    -22.00  17.00   0.50    0.07    --  -48.33  19.00-180.00   78
  8  ω     78.00 162.00   0.50    0.29    --  108.86 152.00-126.00  168
  9  ω    103.00 174.00   0.50    0.29    --  108.86 125.00 -60.00  142
 10  ω     97.00 134.00   0.50    0.29    --  108.86 122.00  73.00   74
 11  ω     40.00  65.00   0.50    0.29    --  108.86 -57.00-120.00   50
 12  ω     39.00  64.00   0.50    0.29    --  108.86 -57.00 -60.00   50
 13  ω     41.00  66.00   0.50    0.29    --  108.86 -57.00  60.00   50
 14  ω     37.00  62.00   0.50    0.29    --  108.86 -57.00 120.00   50
 15  ω     38.00  69.00   0.50    0.29    --  108.86 -99.00 -90.00   62
 16  ω     58.00  83.00   0.50    0.29    --  108.86-125.00-150.00   50
 17  ω    104.00 129.00   0.50    0.29    --  108.86-152.00-168.00   50
 18  ω     71.00 101.00   0.50    0.07    --   48.33-152.00-168.00   60
 19  ω     73.00 111.00   0.50    0.29    --  108.86-125.00   0.00   76
 20  ω     54.00 112.00   0.50    0.29    --  108.86-125.00  30.00  116
 21  ω     38.00  64.00   0.50    0.29    --  108.86-125.00  90.00   52
 22  ω     83.00 109.00   0.50    0.29    --  108.86-125.00  90.00   52
 23  ω     49.00  74.00   0.50    0.29    --  108.86-122.00  -8.00   50
 24  ω     85.00 112.00   0.50    0.29    --  108.86-125.00-120.00   54
 25  ω     80.00 106.00   0.50    0.29    --  108.86 -99.00-150.00   52
 26  ω     41.00  68.00   0.50    0.29    --  108.86 -99.00-150.00   54
 27  ω     36.00 107.00   0.50    0.29    --  108.86-110.00-122.32  142
 28  ω     73.00 103.00   0.50    0.29    --  108.86 -99.00 -90.00   60
 29  ω     37.00  78.00   0.50    0.07    --   48.33-122.00  -8.00   82
 30  ω     47.00 106.00   0.50    0.29    --  108.86 -99.00  60.00  118
 31  ω    -90.00 -65.00   0.50    0.07    --  -48.33 152.00-126.00   50
 32  ω    -81.00 -56.00   0.50    0.29    --  -91.75 125.00-150.00   50
 33  ω    -88.00 -63.00   0.50    0.29    --  -91.75 152.00-126.00   50
 34  ω    -84.00 -12.00   0.50    0.07    --  -48.33 122.00  73.00  144
 35  ω    -81.00 -49.00   0.50    0.29    --  -91.75 122.00  73.00   64
 36  ω   -163.00 -81.00   0.50    0.29    --  -91.75 -57.00   0.00  164
 37  ω   -158.00-110.00   0.50    0.29    --  -91.75 -77.00  30.00   96
 38  ω   -107.00 -70.00   0.50    0.29    --  -91.75 -77.00  30.00   74
 39  ω   -159.00 -88.00   0.50    0.29    --  -91.75 -57.00  90.00  142
 40  ω   -159.00 -77.00   0.50    0.29    --  -91.75 -57.00  60.00  164
 41  ω   -109.00 -34.00   0.50    0.07    --  -48.33 -77.00-120.00  150
 42  ω   -100.00 -55.00   0.50    0.07    --  -48.33-152.00-168.00   90
 43  ω   -119.00 -76.00   0.50    0.07    --  -48.33-125.00-150.00   86
 44  ω   -135.00-109.00   0.50    0.29    --  -91.75-152.00-168.00   52
 45  ω   -104.00 -56.00   0.50    0.29    --  -91.75-152.00-168.00   96
 46  ω   -163.00-100.00   0.50    0.29    --  -91.75-125.00 -60.00  126
 47  ω   -143.00-118.00   0.50    0.29    --  -91.75-122.00  -8.00   50
 48  ω   -120.00 -76.00   0.50    0.07    --  -48.33-125.00  30.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.2126925000
_diffrn_orient_matrix_UB_12      -0.0068866000
_diffrn_orient_matrix_UB_13      0.1002262000
_diffrn_orient_matrix_UB_21      0.0015684000
_diffrn_orient_matrix_UB_22      -0.0055925000
_diffrn_orient_matrix_UB_23      0.0650073000
_diffrn_orient_matrix_UB_31      -0.0177992000
_diffrn_orient_matrix_UB_32      -0.0817299000
_diffrn_orient_matrix_UB_33      -0.0127419000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5404
_reflns_number_total             5708
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.061
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5708
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0268
_refine_ls_restrained_S_all      1.050
_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)+(0.0415P)²+1.6780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0706
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C11(H11), C14(H14), C16(H16), C21(H21), C23(H23), C24(H24),
 C26(H26), C27(H27), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
  C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C42(H42), C43(H43),
 C45(H45), C47(H47), C49(H49), C54(H54), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I I 0.13312(2) 0.40533(2) 0.58722(2) 0.02748(7) Uani 1 1 d . . . . .
Cu2 Cu 0.04616(5) 0.53445(2) 0.58417(3) 0.02478(9) Uani 1 1 d . . . . .
P2 P 0.28330(8) 0.60495(3) 0.72697(5) 0.02409(13) Uani 1 1 d . . . . .
P1 P -0.17240(8) 0.51894(3) 0.54905(4) 0.02172(13) Uani 1 1 d . . . . .
C7 C -0.4761(3) 0.47793(14) 0.3411(2) 0.0304(5) Uani 1 1 d . . . . .
H7 H -0.446075 0.517647 0.333840 0.037 Uiso 1 1 calc R U . . .
C8 C -0.2984(3) 0.59708(12) 0.51607(19) 0.0243(5) Uani 1 1 d . . . . .
C9 C 0.3934(4) 0.59366(12) 0.8939(2) 0.0306(6) Uani 1 1 d . . . . .
H9 H 0.502214 0.572485 0.933021 0.037 Uiso 1 1 calc R U . . .
C11 C -0.4847(4) 0.59396(12) 0.4429(2) 0.0274(5) Uani 1 1 d . . . . .
H11 H -0.547440 0.550733 0.410462 0.033 Uiso 1 1 calc R U . . .
C12 C -0.0789(3) 0.47870(12) 0.65742(18) 0.0236(5) Uani 1 1 d . . . . .
C14 C 0.3615(4) 0.59990(14) 0.9359(2) 0.0363(6) Uani 1 1 d . . . . .
H14 H 0.446709 0.581668 1.001856 0.044 Uiso 1 1 calc R U . . .
C15 C -0.2109(3) 0.66336(13) 0.56287(19) 0.0265(5) Uani 1 1 d . . . . .
C16 C 0.0801(4) 0.41485(14) 0.8270(2) 0.0342(6) Uani 1 1 d . . . . .
H16 H 0.133070 0.393746 0.883503 0.041 Uiso 1 1 calc R U . . .
C17 C 0.2894(3) 0.69428(13) 0.69932(19) 0.0288(5) Uani 1 1 d . . . . .
C19 C 0.2639(3) 0.61884(12) 0.79349(19) 0.0254(5) Uani 1 1 d . . . . .
C21 C -0.1260(3) 0.50122(13) 0.68857(19) 0.0267(5) Uani 1 1 d . . . . .
H21 H -0.212021 0.537704 0.652242 0.032 Uiso 1 1 calc R U . . .
C23 C 0.2995(4) 0.75695(14) 0.7358(2) 0.0342(6) Uani 1 1 d . . . . .
H23 H 0.285388 0.754872 0.767726 0.041 Uiso 1 1 calc R U . . .
C24 C -0.4127(4) 0.40010(14) 0.4477(2) 0.0361(6) Uani 1 1 d . . . . .
H24 H -0.339965 0.386945 0.512680 0.043 Uiso 1 1 calc R U . . .
C25 C -0.3670(3) 0.46010(13) 0.43869(19) 0.0252(5) Uani 1 1 d . . . . .
C26 C 0.8522(4) 0.6164(2) 0.9861(2) 0.0458(7) Uani 1 1 d . . . . .
H26 H 0.941340 0.651909 1.024800 0.055 Uiso 1 1 calc R U . . .
C27 C 0.0495(4) 0.42346(15) 0.7124(2) 0.0320(5) Uani 1 1 d . . . . .
H27 H 0.083419 0.408003 0.693047 0.038 Uiso 1 1 calc R U . . .
C29 C 0.1024(3) 0.64931(12) 0.73750(19) 0.0267(5) Uani 1 1 d . . . . .
C30 C -0.4889(4) 0.71835(14) 0.4641(2) 0.0334(6) Uani 1 1 d . . . . .
H30 H -0.552102 0.758357 0.446951 0.040 Uiso 1 1 calc R U . . .
C31 C -0.3041(4) 0.72366(13) 0.5367(2) 0.0324(5) Uani 1 1 d . . . . .
H31 H -0.243347 0.767358 0.567534 0.039 Uiso 1 1 calc R U . . .
C32 C -0.6295(4) 0.43694(17) 0.2543(2) 0.0374(6) Uani 1 1 d . . . . .
H32 H -0.702255 0.449494 0.189167 0.045 Uiso 1 1 calc R U . . .
C33 C -0.5786(4) 0.65358(14) 0.4176(2) 0.0311(5) Uani 1 1 d . . . . .
H33 H -0.702458 0.649920 0.368942 0.037 Uiso 1 1 calc R U . . .
C34 C 0.5835(4) 0.51087(16) 0.8687(2) 0.0386(6) Uani 1 1 d . . . . .
H34 H 0.494698 0.475097 0.829375 0.046 Uiso 1 1 calc R U . . .
C35 C 0.6667(4) 0.63409(16) 0.8992(2) 0.0372(6) Uani 1 1 d . . . . .
H35 H 0.631857 0.681769 0.880063 0.045 Uiso 1 1 calc R U . . .
C36 C -0.0464(4) 0.47001(14) 0.7729(2) 0.0317(5) Uani 1 1 d . . . . .
H36 H -0.077864 0.486092 0.793504 0.038 Uiso 1 1 calc R U . . .
C37 C 0.2031(4) 0.63319(15) 0.8795(2) 0.0374(6) Uani 1 1 d . . . . .
H37 H 0.183740 0.638595 0.908538 0.045 Uiso 1 1 calc R U . . .
C38 C 0.0725(4) 0.65870(14) 0.7800(2) 0.0329(5) Uani 1 1 d . . . . .
H38 H -0.033464 0.681750 0.742417 0.039 Uiso 1 1 calc R U . . .
C39 C -0.6744(4) 0.37737(19) 0.2645(2) 0.0458(7) Uani 1 1 d . . . . .
H39 H -0.777204 0.349882 0.206386 0.055 Uiso 1 1 calc R U . . .
C40 C 0.1268(4) 0.39151(15) 0.7962(2) 0.0362(6) Uani 1 1 d . . . . .
H40 H 0.210432 0.354154 0.831795 0.043 Uiso 1 1 calc R U . . .
C41 C 0.5303(4) 0.58164(15) 0.8397(2) 0.0309(5) Uani 1 1 d . . . . .
C42 C 0.3023(4) 0.69872(15) 0.6476(2) 0.0374(6) Uani 1 1 d . . . . .
H42 H 0.290293 0.657755 0.620266 0.045 Uiso 1 1 calc R U . . .
C43 C 0.3304(4) 0.82193(15) 0.7248(2) 0.0441(7) Uani 1 1 d . . . . .
H43 H 0.337936 0.863360 0.749640 0.053 Uiso 1 1 calc R U . . .
C45 C 0.7728(5) 0.49346(19) 0.9579(2) 0.0496(8) Uani 1 1 d . . . . .
H45 H 0.809570 0.446080 0.978697 0.060 Uiso 1 1 calc R U . . .
C47 C 0.3332(4) 0.76413(18) 0.6368(3) 0.0478(7) Uani 1 1 d . . . . .
H47 H 0.342622 0.766838 0.602546 0.057 Uiso 1 1 calc R U . . .
C49 C -0.5664(5) 0.35931(18) 0.3605(3) 0.0485(7) Uani 1 1 d . . . . .
H49 H -0.596150 0.319290 0.367561 0.058 Uiso 1 1 calc R U . . .
C54 C 0.9045(4) 0.5466(2) 1.0148(2) 0.0483(8) Uani 1 1 d . . . . .
H54 H 1.029419 0.534607 1.073108 0.058 Uiso 1 1 calc R U . . .
O1 O -0.0243(2) 0.67058(9) 0.63697(13) 0.0279(4) Uani 1 1 d . . . . .
C2 C 0.3501(4) 0.82530(17) 0.6767(2) 0.0497(8) Uani 1 1 d . . . . .
H2 H 0.374663 0.868795 0.671202 0.060 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
I Cu2 2.6615(4) . ?
I Cu2 2.6829(7) 3_566 ?
Cu2 P2 2.2793(10) . ?
Cu2 P1 2.2971(7) . ?
P2 C17 1.826(3) . ?
P2 C19 1.835(3) . ?
P2 C41 1.839(3) . ?
P1 C8 1.840(2) . ?
P1 C12 1.834(2) . ?
P1 C25 1.837(3) . ?
C7 H7 0.9300 . ?
C7 C25 1.390(4) . ?
C7 C32 1.388(4) . ?
C8 C11 1.396(4) . ?
C8 C15 1.399(3) . ?
C9 H9 0.9300 . ?
C9 C14 1.393(5) . ?
C9 C19 1.400(4) . ?
C11 H11 0.9300 . ?
C11 C33 1.385(4) . ?
C12 C21 1.390(3) . ?
C12 C27 1.397(4) . ?
C14 H14 0.9300 . ?
C14 C37 1.378(4) . ?
C15 C31 1.385(4) . ?
C15 O1 1.397(3) . ?
C16 H16 0.9300 . ?
C16 C36 1.387(4) . ?
C16 C40 1.380(4) . ?
C17 C23 1.399(4) . ?
C17 C42 1.389(4) . ?
C19 C29 1.390(3) . ?
C21 H21 0.9300 . ?
C21 C36 1.382(4) . ?
C23 H23 0.9300 . ?
C23 C43 1.382(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.383(4) . ?
C24 C49 1.390(4) . ?
C26 H26 0.9300 . ?
C26 C35 1.381(4) . ?
C26 C54 1.365(5) . ?
C27 H27 0.9300 . ?
C27 C40 1.392(4) . ?
C29 C38 1.385(4) . ?
C29 O1 1.388(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.386(4) . ?
C30 C33 1.379(4) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C32 C39 1.385(5) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C34 C41 1.383(4) . ?
C34 C45 1.405(4) . ?
C35 H35 0.9300 . ?
C35 C41 1.397(4) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.386(4) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C39 C49 1.366(5) . ?
C40 H40 0.9300 . ?
C42 H42 0.9300 . ?
C42 C47 1.387(4) . ?
C43 H43 0.9300 . ?
C43 C2 1.381(5) . ?
C45 H45 0.9300 . ?
C45 C54 1.383(5) . ?
C47 H47 0.9300 . ?
C47 C2 1.382(5) . ?
C49 H49 0.9300 . ?
C54 H54 0.9300 . ?
C2 H2 0.9300 . ?

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 I Cu2 76.600(13) . 3_566 ?
I Cu2 I 103.400(13) . 3_566 ?
P2 Cu2 I 111.20(3) . 3_566 ?
P2 Cu2 I 117.27(3) . . ?
P2 Cu2 P1 111.30(3) . . ?
P1 Cu2 I 105.76(3) . 3_566 ?
P1 Cu2 I 107.046(19) . . ?
C17 P2 Cu2 115.00(8) . . ?
C17 P2 C19 105.45(11) . . ?
C17 P2 C41 99.82(12) . . ?
C19 P2 Cu2 109.68(8) . . ?
C19 P2 C41 99.59(11) . . ?
C41 P2 Cu2 124.89(9) . . ?
C8 P1 Cu2 119.28(8) . . ?
C12 P1 Cu2 113.31(8) . . ?
C12 P1 C8 102.58(11) . . ?
C12 P1 C25 103.25(11) . . ?
C25 P1 Cu2 115.79(8) . . ?
C25 P1 C8 100.41(11) . . ?
C25 C7 H7 119.7 . . ?
C32 C7 H7 119.7 . . ?
C32 C7 C25 120.5(3) . . ?
C11 C8 P1 122.37(18) . . ?
C11 C8 C15 116.7(2) . . ?
C15 C8 P1 120.94(19) . . ?
C14 C9 H9 119.6 . . ?
C14 C9 C19 120.9(3) . . ?
C19 C9 H9 119.6 . . ?
C8 C11 H11 119.2 . . ?
C33 C11 C8 121.7(2) . . ?
C33 C11 H11 119.2 . . ?
C21 C12 P1 123.58(18) . . ?
C21 C12 C27 118.8(2) . . ?
C27 C12 P1 117.61(18) . . ?
C9 C14 H14 120.1 . . ?
C37 C14 C9 119.8(3) . . ?
C37 C14 H14 120.1 . . ?
C31 C15 C8 122.2(2) . . ?
C31 C15 O1 117.9(2) . . ?
O1 C15 C8 119.9(2) . . ?
C36 C16 H16 120.3 . . ?
C40 C16 H16 120.3 . . ?
C40 C16 C36 119.5(2) . . ?
C23 C17 P2 123.6(2) . . ?
C42 C17 P2 117.0(2) . . ?
C42 C17 C23 119.0(2) . . ?
C9 C19 P2 123.80(19) . . ?
C29 C19 P2 118.35(18) . . ?
C29 C19 C9 117.5(2) . . ?
C12 C21 H21 119.6 . . ?
C36 C21 C12 120.8(2) . . ?
C36 C21 H21 119.6 . . ?
C17 C23 H23 119.8 . . ?
C43 C23 C17 120.4(3) . . ?
C43 C23 H23 119.8 . . ?
C25 C24 H24 119.7 . . ?
C25 C24 C49 120.5(3) . . ?
C49 C24 H24 119.7 . . ?
C7 C25 P1 118.22(19) . . ?
C24 C25 P1 123.1(2) . . ?
C24 C25 C7 118.6(2) . . ?
C35 C26 H26 120.1 . . ?
C54 C26 H26 120.1 . . ?
C54 C26 C35 119.8(3) . . ?
C12 C27 H27 119.9 . . ?
C40 C27 C12 120.1(2) . . ?
C40 C27 H27 119.9 . . ?
C38 C29 C19 122.2(2) . . ?
C38 C29 O1 122.8(2) . . ?
O1 C29 C19 115.0(2) . . ?
C31 C30 H30 120.1 . . ?
C33 C30 H30 120.1 . . ?
C33 C30 C31 119.8(2) . . ?
C15 C31 C30 119.4(2) . . ?
C15 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C7 C32 H32 119.9 . . ?
C39 C32 C7 120.1(3) . . ?
C39 C32 H32 119.9 . . ?
C11 C33 H33 119.9 . . ?
C30 C33 C11 120.2(2) . . ?
C30 C33 H33 119.9 . . ?
C41 C34 H34 120.3 . . ?
C41 C34 C45 119.5(3) . . ?
C45 C34 H34 120.3 . . ?
C26 C35 H35 119.4 . . ?
C26 C35 C41 121.1(3) . . ?
C41 C35 H35 119.4 . . ?
C16 C36 H36 119.8 . . ?
C21 C36 C16 120.3(2) . . ?
C21 C36 H36 119.8 . . ?
C14 C37 H37 119.7 . . ?
C14 C37 C38 120.6(3) . . ?
C38 C37 H37 119.7 . . ?
C29 C38 C37 118.9(2) . . ?
C29 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
C32 C39 H39 120.3 . . ?
C49 C39 C32 119.5(3) . . ?
C49 C39 H39 120.3 . . ?
C16 C40 C27 120.5(2) . . ?
C16 C40 H40 119.7 . . ?
C27 C40 H40 119.7 . . ?
C34 C41 P2 119.5(2) . . ?
C34 C41 C35 119.0(3) . . ?
C35 C41 P2 121.4(2) . . ?
C17 C42 H42 119.9 . . ?
C47 C42 C17 120.1(3) . . ?
C47 C42 H42 119.9 . . ?
C23 C43 H43 120.0 . . ?
C2 C43 C23 120.0(3) . . ?
C2 C43 H43 120.0 . . ?
C34 C45 H45 119.9 . . ?
C54 C45 C34 120.2(3) . . ?
C54 C45 H45 119.9 . . ?
C42 C47 H47 119.9 . . ?
C2 C47 C42 120.2(3) . . ?
C2 C47 H47 119.9 . . ?
C24 C49 H49 119.6 . . ?
C39 C49 C24 120.7(3) . . ?
C39 C49 H49 119.6 . . ?
C26 C54 C45 120.4(3) . . ?
C26 C54 H54 119.8 . . ?
C45 C54 H54 119.8 . . ?
C29 O1 C15 115.77(18) . . ?
C43 C2 C47 120.1(3) . . ?
C43 C2 H2 119.9 . . ?
C47 C2 H2 119.9 . . ?

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
Cu2 P2 C17 C23 127.8(2) . . . . ?
Cu2 P2 C17 C42 -58.5(2) . . . . ?
Cu2 P2 C19 C9 114.9(2) . . . . ?
Cu2 P2 C19 C29 -58.0(2) . . . . ?
Cu2 P2 C41 C34 -31.4(3) . . . . ?
Cu2 P2 C41 C35 150.68(18) . . . . ?
Cu2 P1 C8 C11 143.79(18) . . . . ?
Cu2 P1 C8 C15 -35.3(2) . . . . ?
Cu2 P1 C12 C21 138.12(18) . . . . ?
Cu2 P1 C12 C27 -40.5(2) . . . . ?
Cu2 P1 C25 C7 -58.8(2) . . . . ?
Cu2 P1 C25 C24 122.9(2) . . . . ?
P2 C17 C23 C43 170.6(2) . . . . ?
P2 C17 C42 C47 -171.1(2) . . . . ?
P2 C19 C29 C38 176.98(19) . . . . ?
P2 C19 C29 O1 -4.1(3) . . . . ?
P1 C8 C11 C33 -178.79(19) . . . . ?
P1 C8 C15 C31 177.6(2) . . . . ?
P1 C8 C15 O1 -1.0(3) . . . . ?
P1 C12 C21 C36 -178.09(19) . . . . ?
P1 C12 C27 C40 179.2(2) . . . . ?
C7 C32 C39 C49 -0.1(5) . . . . ?
C8 P1 C12 C21 8.2(2) . . . . ?
C8 P1 C12 C27 -170.4(2) . . . . ?
C8 P1 C25 C7 71.0(2) . . . . ?
C8 P1 C25 C24 -107.3(2) . . . . ?
C8 C11 C33 C30 0.5(4) . . . . ?
C8 C15 C31 C30 2.0(4) . . . . ?
C8 C15 O1 C29 -81.7(3) . . . . ?
C9 C14 C37 C38 1.9(4) . . . . ?
C9 C19 C29 C38 3.7(3) . . . . ?
C9 C19 C29 O1 -177.4(2) . . . . ?
C11 C8 C15 C31 -1.6(4) . . . . ?
C11 C8 C15 O1 179.9(2) . . . . ?
C12 P1 C8 C11 -90.0(2) . . . . ?
C12 P1 C8 C15 90.8(2) . . . . ?
C12 P1 C25 C7 176.75(19) . . . . ?
C12 P1 C25 C24 -1.6(2) . . . . ?
C12 C21 C36 C16 -0.9(4) . . . . ?
C12 C27 C40 C16 -1.2(4) . . . . ?
C14 C9 C19 P2 -173.66(19) . . . . ?
C14 C9 C19 C29 -0.8(3) . . . . ?
C14 C37 C38 C29 0.9(4) . . . . ?
C15 C8 C11 C33 0.4(4) . . . . ?
C17 P2 C19 C9 -120.8(2) . . . . ?
C17 P2 C19 C29 66.4(2) . . . . ?
C17 P2 C41 C34 -161.5(2) . . . . ?
C17 P2 C41 C35 20.6(2) . . . . ?
C17 C23 C43 C2 0.5(4) . . . . ?
C17 C42 C47 C2 -0.4(5) . . . . ?
C19 P2 C17 C23 6.9(2) . . . . ?
C19 P2 C17 C42 -179.5(2) . . . . ?
C19 P2 C41 C34 90.9(2) . . . . ?
C19 P2 C41 C35 -87.0(2) . . . . ?
C19 C9 C14 C37 -2.0(4) . . . . ?
C19 C29 C38 C37 -3.8(4) . . . . ?
C19 C29 O1 C15 145.7(2) . . . . ?
C21 C12 C27 C40 0.6(4) . . . . ?
C23 C17 C42 C47 2.9(4) . . . . ?
C23 C43 C2 C47 2.0(5) . . . . ?
C25 P1 C8 C11 16.2(2) . . . . ?
C25 P1 C8 C15 -162.9(2) . . . . ?
C25 P1 C12 C21 -95.9(2) . . . . ?
C25 P1 C12 C27 85.5(2) . . . . ?
C25 C7 C32 C39 -0.5(4) . . . . ?
C25 C24 C49 C39 0.5(5) . . . . ?
C26 C35 C41 P2 177.6(2) . . . . ?
C26 C35 C41 C34 -0.3(4) . . . . ?
C27 C12 C21 C36 0.5(4) . . . . ?
C31 C15 O1 C29 99.7(3) . . . . ?
C31 C30 C33 C11 -0.1(4) . . . . ?
C32 C7 C25 P1 -177.29(19) . . . . ?
C32 C7 C25 C24 1.1(4) . . . . ?
C32 C39 C49 C24 0.1(5) . . . . ?
C33 C30 C31 C15 -1.1(4) . . . . ?
C34 C45 C54 C26 1.1(4) . . . . ?
C35 C26 C54 C45 -0.3(4) . . . . ?
C36 C16 C40 C27 0.8(4) . . . . ?
C38 C29 O1 C15 -35.4(3) . . . . ?
C40 C16 C36 C21 0.3(4) . . . . ?
C41 P2 C17 C23 -96.0(2) . . . . ?
C41 P2 C17 C42 77.6(2) . . . . ?
C41 P2 C19 C9 -17.7(2) . . . . ?
C41 P2 C19 C29 169.45(19) . . . . ?
C41 C34 C45 C54 -1.5(4) . . . . ?
C42 C17 C23 C43 -2.9(4) . . . . ?
C42 C47 C2 C43 -2.0(5) . . . . ?
C45 C34 C41 P2 -176.8(2) . . . . ?
C45 C34 C41 C35 1.1(4) . . . . ?
C49 C24 C25 P1 177.2(2) . . . . ?
C49 C24 C25 C7 -1.1(4) . . . . ?
C54 C26 C35 C41 -0.1(4) . . . . ?
O1 C15 C31 C30 -179.4(2) . . . . ?
O1 C29 C38 C37 177.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.373
_oxdiff_exptl_absorpt_empirical_full_min 0.831
####################################################################### 
# 
# 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_exp_7246_auto
_database_code_depnum_ccdc_archive 'CCDC 2393522'
loop_
_audit_author_name
_audit_author_address
'Hongjin Zhang'
;WuYi University
China
;
_audit_update_record             
;
2024-10-24 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_audit_creation_date             2024-05-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H56 Cu2 I2 O2 P4, 2(C0.8 O1.562)'
_chemical_formula_sum            'C73.60 H56 Cu2 I2 O5.12 P4'
_chemical_formula_weight         1527.14
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   13.30730(10)
_cell_length_b                   19.28920(10)
_cell_length_c                   14.7456(2)
_cell_angle_alpha                90
_cell_angle_beta                 116.6880(10)
_cell_angle_gamma                90
_cell_volume                     3381.77(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    29488
_cell_measurement_temperature    150.00(11)
_cell_measurement_theta_max      77.6910
_cell_measurement_theta_min      3.7150
_shelx_estimated_absorpt_T_max   0.459
_shelx_estimated_absorpt_T_min   0.260
_exptl_absorpt_coefficient_mu    9.230
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.94a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1525
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            44232
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.577
_diffrn_reflns_theta_max         66.576
_diffrn_reflns_theta_min         3.725
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -81.00   2.00   0.50    2.00    --  -50.49 105.00 129.00  166
  2  ω     33.00  59.00   0.50    2.00    --   50.49-105.00  29.00   52
  3  ω   -135.00-109.00   0.50   15.00    --  -90.00-105.00  29.00   52
  4  ω    -61.00 -35.00   0.50   15.00    --  -90.00 105.00 129.00   52
  5  ω     77.00 107.00   0.50   15.00    --  108.07-105.00  29.00   60
  6  ω    105.00 158.00   0.50   15.00    --  108.07 105.00 129.00  106
  7  ω    -24.00  20.00   0.50    2.00    --  -50.49  19.00  30.00   88
  8  ω   -120.00 -31.00   0.50    2.00    --  -50.49 -77.00   0.00  178
  9  ω    -26.00  -1.00   0.50    2.00    --  -50.49  19.00  90.00   50
 10  ω    -14.00  23.00   0.50    2.00    --  -50.49  19.00-120.00   74
 11  ω   -119.00 -94.00   0.50    2.00    --  -50.49-125.00 150.00   50
 12  ω   -115.00 -89.00   0.50    2.00    --  -50.49-125.00 -30.00   52
 13  ω    -63.00  22.00   0.50    2.00    --  -50.49  57.00 120.00  170
 14  ω   -155.00 -88.00   0.50   15.00    --  -90.00 -19.00  30.00  134
 15  ω   -157.00 -87.00   0.50   15.00    --  -90.00 -99.00-180.00  140
 16  ω    -83.00 -22.00   0.50   15.00    --  -90.00 125.00 -30.00  122
 17  ω    -54.00 -25.00   0.50   15.00    --  -90.00  57.00  30.00   58
 18  ω   -113.00 -84.00   0.50   15.00    --  -90.00 -38.00  60.00   58
 19  ω    -65.00 -28.00   0.50   15.00    --  -90.00  57.00-150.00   74
 20  ω    -65.00 -21.00   0.50   15.00    --  -90.00 125.00 -60.00   88
 21  ω   -160.00-131.00   0.50   15.00    --  -90.00 -38.00  60.00   58
 22  ω   -161.00 -84.00   0.50   15.00    --  -90.00 -38.00  90.00  154
 23  ω     96.00 156.00   0.50   15.00    --  108.07  57.00-180.00  120
 24  ω     41.00  66.00   0.50   15.00    --  108.07 -57.00  30.00   50
 25  ω     50.00 102.00   0.50   15.00    --  108.07 -99.00 -90.00  104
 26  ω     38.00 100.00   0.50   15.00    --  108.07 -99.00 -60.00  124
 27  ω     39.00 104.00   0.50   15.00    --  108.07 -77.00  30.00  130
 28  ω    110.00 177.00   0.50   15.00    --  108.07  38.00 -60.00  134
 29  ω    102.00 171.00   0.50   15.00    --  108.07  38.00 -90.00  138
 30  ω     59.00 112.00   0.50   15.00    --  108.07-125.00 150.00  106
 31  ω     39.00  99.00   0.50   15.00    --  108.07-125.00-150.00  120
 32  ω     39.00  97.00   0.50   15.00    --  108.07 -99.00 -30.00  116
 33  ω     36.00  61.00   0.50   15.00    --  108.07 -57.00-150.00   50
 34  ω     50.00 110.00   0.50   15.00    --  108.07-125.00-120.00  120
 35  ω     38.00  63.00   0.50   15.00    --  108.07 -57.00  90.00   50
 36  ω     43.00  73.00   0.50   15.00    --  108.07-125.00  30.00   60
 37  ω     51.00 112.00   0.50   15.00    --  108.07-125.00-180.00  122
 38  ω     85.00 112.00   0.50   15.00    --  108.07-125.00 120.00   54
 39  ω     85.00 112.00   0.50   15.00    --  108.07-125.00  30.00   54
 40  ω     40.00 112.00   0.50   15.00    --  108.07-125.00 -90.00  144
 41  ω     39.00  64.00   0.50   15.00    --  108.07 -57.00-180.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0254737000
_diffrn_orient_matrix_UB_12      -0.0779105000
_diffrn_orient_matrix_UB_13      0.0206878000
_diffrn_orient_matrix_UB_21      0.0225695000
_diffrn_orient_matrix_UB_22      0.0107322000
_diffrn_orient_matrix_UB_23      0.1110514000
_diffrn_orient_matrix_UB_31      -0.1250284000
_diffrn_orient_matrix_UB_32      -0.0139457000
_diffrn_orient_matrix_UB_33      -0.0301574000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5704
_reflns_number_total             5969
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_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         0.599
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5969
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0277
_refine_ls_restrained_S_all      1.198
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0211P)²+6.4049P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0679
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C1-O2
 1.2 with sigma of 0.02
 C1-O1
 1.2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 O1, C1, O2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Fixed Sof: C1(0.8)
6.a Aromatic/amide H refined with riding coordinates:
 C007(H007), C00B(H00B), C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H),
 C00I(H00I), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011),
 C012(H012), C013(H013), C014(H014), C015(H015)
;
_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
I001 I 0.52377(2) 0.40467(2) 0.56447(2) 0.02434(7) Uani 1 1 d . . . . .
Cu00 Cu 0.53867(3) 0.46617(2) 0.40952(3) 0.02151(10) Uani 1 1 d . . . . .
P003 P 0.72369(6) 0.47697(4) 0.44551(5) 0.01920(15) Uani 1 1 d . . . . .
P004 P 0.43848(7) 0.41182(4) 0.25892(6) 0.02381(16) Uani 1 1 d . . . . .
O005 O 0.64851(18) 0.33690(11) 0.34341(16) 0.0284(5) Uani 1 1 d . . . . .
C006 C 0.7420(2) 0.52048(15) 0.3439(2) 0.0209(6) Uani 1 1 d . . . . .
C007 C 0.8226(3) 0.50084(16) 0.3128(2) 0.0259(6) Uani 1 1 d . . . . .
H007 H 0.873146 0.464094 0.346658 0.031 Uiso 1 1 calc R U . . .
C008 C 0.8103(2) 0.52740(16) 0.5589(2) 0.0220(6) Uani 1 1 d . . . . .
C009 C 0.8092(3) 0.39786(16) 0.4690(2) 0.0243(6) Uani 1 1 d . . . . .
C00A C 0.6268(3) 0.35967(16) 0.2467(2) 0.0269(7) Uani 1 1 d . . . . .
C00B C 0.8169(3) 0.50457(17) 0.6515(2) 0.0262(6) Uani 1 1 d . . . . .
H00B H 0.775357 0.465067 0.653480 0.031 Uiso 1 1 calc R U . . .
C00C C 0.5251(3) 0.39414(16) 0.1936(2) 0.0258(6) Uani 1 1 d . . . . .
C00D C 0.3167(3) 0.45406(18) 0.1578(2) 0.0296(7) Uani 1 1 d . . . . .
C00E C 0.8695(3) 0.58623(17) 0.5571(2) 0.0279(7) Uani 1 1 d . . . . .
H00E H 0.864711 0.602548 0.494532 0.033 Uiso 1 1 calc R U . . .
C00F C 0.4988(3) 0.41771(17) 0.0954(2) 0.0306(7) Uani 1 1 d . . . . .
H00F H 0.430023 0.441510 0.057278 0.037 Uiso 1 1 calc R U . . .
C00G C 0.8295(3) 0.53462(18) 0.2326(3) 0.0328(7) Uani 1 1 d . . . . .
H00G H 0.884276 0.520583 0.211716 0.039 Uiso 1 1 calc R U . . .
C00H C 0.3148(3) 0.32239(18) 0.3159(3) 0.0330(7) Uani 1 1 d . . . . .
H00H H 0.305671 0.361605 0.350433 0.040 Uiso 1 1 calc R U . . .
C00I C 0.9215(3) 0.39455(17) 0.5414(3) 0.0292(7) Uani 1 1 d . . . . .
H00I H 0.957140 0.435071 0.578565 0.035 Uiso 1 1 calc R U . . .
C00J C 0.3819(3) 0.32709(17) 0.2661(2) 0.0293(7) Uani 1 1 d . . . . .
C00K C 0.7612(3) 0.33706(16) 0.4161(2) 0.0275(7) Uani 1 1 d . . . . .
C00L C 0.6702(3) 0.57510(18) 0.2936(3) 0.0314(7) Uani 1 1 d . . . . .
H00L H 0.614894 0.589264 0.313814 0.038 Uiso 1 1 calc R U . . .
C00M C 0.8842(3) 0.53964(19) 0.7401(2) 0.0332(7) Uani 1 1 d . . . . .
H00M H 0.889665 0.523465 0.803020 0.040 Uiso 1 1 calc R U . . .
C00N C 0.6719(3) 0.37110(19) 0.1080(3) 0.0376(8) Uani 1 1 d . . . . .
H00N H 0.721701 0.363237 0.078846 0.045 Uiso 1 1 calc R U . . .
C00O C 0.9320(3) 0.27378(19) 0.5079(3) 0.0398(9) Uani 1 1 d . . . . .
H00O H 0.973550 0.231810 0.521163 0.048 Uiso 1 1 calc R U . . .
C00P C 0.6994(3) 0.34700(18) 0.2046(3) 0.0336(7) Uani 1 1 d . . . . .
H00P H 0.767310 0.322054 0.241688 0.040 Uiso 1 1 calc R U . . .
C00Q C 0.9358(3) 0.62143(19) 0.6467(3) 0.0362(8) Uani 1 1 d . . . . .
H00Q H 0.975805 0.661783 0.645039 0.043 Uiso 1 1 calc R U . . .
C00R C 0.2275(3) 0.4166(2) 0.0844(3) 0.0363(8) Uani 1 1 d . . . . .
H00R H 0.227754 0.367337 0.086862 0.044 Uiso 1 1 calc R U . . .
C00S C 0.8205(3) 0.27543(18) 0.4358(3) 0.0371(8) Uani 1 1 d . . . . .
H00S H 0.784873 0.234481 0.399962 0.044 Uiso 1 1 calc R U . . .
C00T C 0.9824(3) 0.33321(19) 0.5604(3) 0.0343(8) Uani 1 1 d . . . . .
H00T H 1.059044 0.332269 0.609737 0.041 Uiso 1 1 calc R U . . .
C00U C 0.9435(3) 0.5979(2) 0.7381(3) 0.0375(8) Uani 1 1 d . . . . .
H00U H 0.989415 0.621650 0.799239 0.045 Uiso 1 1 calc R U . . .
C00V C 0.3153(3) 0.52584(19) 0.1522(3) 0.0359(8) Uani 1 1 d . . . . .
H00V H 0.375631 0.551779 0.201848 0.043 Uiso 1 1 calc R U . . .
C00W C 0.6783(3) 0.60906(19) 0.2144(3) 0.0363(8) Uani 1 1 d . . . . .
H00W H 0.629390 0.646684 0.181334 0.044 Uiso 1 1 calc R U . . .
C00X C 0.5723(3) 0.40662(18) 0.0535(3) 0.0354(8) Uani 1 1 d . . . . .
H00X H 0.554175 0.423405 -0.012638 0.042 Uiso 1 1 calc R U . . .
C00Y C 0.7574(3) 0.58830(18) 0.1832(3) 0.0356(8) Uani 1 1 d . . . . .
H00Y H 0.762022 0.610978 0.127984 0.043 Uiso 1 1 calc R U . . .
C00Z C 0.1378(3) 0.5224(2) 0.0029(3) 0.0466(10) Uani 1 1 d . . . . .
H00Z H 0.076437 0.545866 -0.049569 0.056 Uiso 1 1 calc R U . . .
C010 C 0.1378(3) 0.4515(2) 0.0074(3) 0.0452(10) Uani 1 1 d . . . . .
H010 H 0.076672 0.426026 -0.042095 0.054 Uiso 1 1 calc R U . . .
C011 C 0.2613(3) 0.2606(2) 0.3152(3) 0.0431(9) Uani 1 1 d . . . . .
H011 H 0.214539 0.257837 0.348367 0.052 Uiso 1 1 calc R U . . .
C012 C 0.2263(3) 0.5602(2) 0.0744(3) 0.0443(9) Uani 1 1 d . . . . .
H012 H 0.226434 0.609340 0.070295 0.053 Uiso 1 1 calc R U . . .
C013 C 0.2757(4) 0.2032(2) 0.2669(3) 0.0527(11) Uani 1 1 d . . . . .
H013 H 0.237339 0.161318 0.265147 0.063 Uiso 1 1 calc R U . . .
C014 C 0.3977(4) 0.2685(2) 0.2200(3) 0.0534(11) Uani 1 1 d . . . . .
H014 H 0.444872 0.270772 0.187134 0.064 Uiso 1 1 calc R U . . .
C015 C 0.3458(5) 0.2066(2) 0.2211(4) 0.0684(15) Uani 1 1 d . . . . .
H015 H 0.358450 0.166510 0.190257 0.082 Uiso 1 1 calc R U . . .
O1 O 0.0664(5) 0.2726(3) -0.0157(4) 0.102(2) Uani 0.828(12) 1 d D U . . .
O2 O -0.0914(6) 0.2851(4) 0.0658(5) 0.115(3) Uani 0.734(12) 1 d D U . . .
C1 C -0.0037(10) 0.2881(7) 0.0348(10) 0.142(3) Uani 0.8 1 d D U 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
I001 Cu00 2.6598(4) . ?
I001 Cu00 2.7076(5) 3_666 ?
Cu00 P003 2.2833(8) . ?
Cu00 P004 2.2690(8) . ?
P003 C006 1.827(3) . ?
P003 C008 1.827(3) . ?
P003 C009 1.841(3) . ?
P004 C00C 1.835(3) . ?
P004 C00D 1.829(3) . ?
P004 C00J 1.822(3) . ?
O005 C00A 1.393(4) . ?
O005 C00K 1.398(4) . ?
C006 C007 1.395(4) . ?
C006 C00L 1.392(4) . ?
C007 H007 0.9500 . ?
C007 C00G 1.388(4) . ?
C008 C00B 1.399(4) . ?
C008 C00E 1.388(4) . ?
C009 C00I 1.395(5) . ?
C009 C00K 1.394(5) . ?
C00A C00C 1.392(5) . ?
C00A C00P 1.384(5) . ?
C00B H00B 0.9500 . ?
C00B C00M 1.385(5) . ?
C00C C00F 1.404(4) . ?
C00D C00R 1.396(5) . ?
C00D C00V 1.387(5) . ?
C00E H00E 0.9500 . ?
C00E C00Q 1.392(5) . ?
C00F H00F 0.9500 . ?
C00F C00X 1.388(5) . ?
C00G H00G 0.9500 . ?
C00G C00Y 1.376(5) . ?
C00H H00H 0.9500 . ?
C00H C00J 1.390(5) . ?
C00H C011 1.387(5) . ?
C00I H00I 0.9500 . ?
C00I C00T 1.390(5) . ?
C00J C014 1.383(5) . ?
C00K C00S 1.384(5) . ?
C00L H00L 0.9500 . ?
C00L C00W 1.385(5) . ?
C00M H00M 0.9500 . ?
C00M C00U 1.381(5) . ?
C00N H00N 0.9500 . ?
C00N C00P 1.383(5) . ?
C00N C00X 1.384(5) . ?
C00O H00O 0.9500 . ?
C00O C00S 1.384(5) . ?
C00O C00T 1.378(6) . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00Q C00U 1.380(5) . ?
C00R H00R 0.9500 . ?
C00R C010 1.397(5) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00V H00V 0.9500 . ?
C00V C012 1.392(5) . ?
C00W H00W 0.9500 . ?
C00W C00Y 1.384(5) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C00Z C010 1.369(6) . ?
C00Z C012 1.384(6) . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C011 C013 1.375(6) . ?
C012 H012 0.9500 . ?
C013 H013 0.9500 . ?
C013 C015 1.378(6) . ?
C014 H014 0.9500 . ?
C014 C015 1.383(6) . ?
C015 H015 0.9500 . ?
O1 C1 1.462(11) . ?
O2 C1 1.433(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
Cu00 I001 Cu00 81.797(14) . 3_666 ?
I001 Cu00 I001 98.202(14) . 3_666 ?
P003 Cu00 I001 104.51(2) . 3_666 ?
P003 Cu00 I001 109.25(2) . . ?
P004 Cu00 I001 113.38(3) . . ?
P004 Cu00 I001 118.75(3) . 3_666 ?
P004 Cu00 P003 111.59(3) . . ?
C006 P003 Cu00 112.23(9) . . ?
C006 P003 C008 104.14(14) . . ?
C006 P003 C009 103.66(13) . . ?
C008 P003 Cu00 115.63(9) . . ?
C008 P003 C009 100.76(14) . . ?
C009 P003 Cu00 118.62(10) . . ?
C00C P004 Cu00 111.59(10) . . ?
C00D P004 Cu00 120.56(11) . . ?
C00D P004 C00C 100.97(14) . . ?
C00J P004 Cu00 115.74(10) . . ?
C00J P004 C00C 103.70(14) . . ?
C00J P004 C00D 102.05(15) . . ?
C00A O005 C00K 116.2(2) . . ?
C007 C006 P003 123.4(2) . . ?
C00L C006 P003 118.2(2) . . ?
C00L C006 C007 118.4(3) . . ?
C006 C007 H007 119.8 . . ?
C00G C007 C006 120.4(3) . . ?
C00G C007 H007 119.8 . . ?
C00B C008 P003 117.5(2) . . ?
C00E C008 P003 123.3(2) . . ?
C00E C008 C00B 119.2(3) . . ?
C00I C009 P003 122.8(2) . . ?
C00K C009 P003 120.2(2) . . ?
C00K C009 C00I 117.0(3) . . ?
C00C C00A O005 115.4(3) . . ?
C00P C00A O005 122.5(3) . . ?
C00P C00A C00C 122.1(3) . . ?
C008 C00B H00B 120.1 . . ?
C00M C00B C008 119.9(3) . . ?
C00M C00B H00B 120.1 . . ?
C00A C00C P004 118.4(2) . . ?
C00A C00C C00F 117.6(3) . . ?
C00F C00C P004 123.8(3) . . ?
C00R C00D P004 122.3(3) . . ?
C00V C00D P004 118.4(3) . . ?
C00V C00D C00R 119.2(3) . . ?
C008 C00E H00E 119.9 . . ?
C008 C00E C00Q 120.3(3) . . ?
C00Q C00E H00E 119.9 . . ?
C00C C00F H00F 119.6 . . ?
C00X C00F C00C 120.7(3) . . ?
C00X C00F H00F 119.6 . . ?
C007 C00G H00G 119.7 . . ?
C00Y C00G C007 120.5(3) . . ?
C00Y C00G H00G 119.7 . . ?
C00J C00H H00H 119.9 . . ?
C011 C00H H00H 119.9 . . ?
C011 C00H C00J 120.1(3) . . ?
C009 C00I H00I 119.3 . . ?
C00T C00I C009 121.4(3) . . ?
C00T C00I H00I 119.3 . . ?
C00H C00J P004 118.0(3) . . ?
C014 C00J P004 123.1(3) . . ?
C014 C00J C00H 118.8(3) . . ?
C009 C00K O005 119.7(3) . . ?
C00S C00K O005 118.2(3) . . ?
C00S C00K C009 122.1(3) . . ?
C006 C00L H00L 119.6 . . ?
C00W C00L C006 120.8(3) . . ?
C00W C00L H00L 119.6 . . ?
C00B C00M H00M 119.7 . . ?
C00U C00M C00B 120.7(3) . . ?
C00U C00M H00M 119.7 . . ?
C00P C00N H00N 119.8 . . ?
C00P C00N C00X 120.4(3) . . ?
C00X C00N H00N 119.8 . . ?
C00S C00O H00O 120.1 . . ?
C00T C00O H00O 120.1 . . ?
C00T C00O C00S 119.8(3) . . ?
C00A C00P H00P 120.4 . . ?
C00N C00P C00A 119.2(3) . . ?
C00N C00P H00P 120.4 . . ?
C00E C00Q H00Q 119.9 . . ?
C00U C00Q C00E 120.2(3) . . ?
C00U C00Q H00Q 119.9 . . ?
C00D C00R H00R 120.1 . . ?
C00D C00R C010 119.9(4) . . ?
C010 C00R H00R 120.1 . . ?
C00K C00S C00O 119.6(3) . . ?
C00K C00S H00S 120.2 . . ?
C00O C00S H00S 120.2 . . ?
C00I C00T H00T 119.9 . . ?
C00O C00T C00I 120.1(3) . . ?
C00O C00T H00T 119.9 . . ?
C00M C00U H00U 120.1 . . ?
C00Q C00U C00M 119.7(3) . . ?
C00Q C00U H00U 120.1 . . ?
C00D C00V H00V 119.7 . . ?
C00D C00V C012 120.5(4) . . ?
C012 C00V H00V 119.7 . . ?
C00L C00W H00W 119.9 . . ?
C00Y C00W C00L 120.1(3) . . ?
C00Y C00W H00W 119.9 . . ?
C00F C00X H00X 120.0 . . ?
C00N C00X C00F 120.0(3) . . ?
C00N C00X H00X 120.0 . . ?
C00G C00Y C00W 119.6(3) . . ?
C00G C00Y H00Y 120.2 . . ?
C00W C00Y H00Y 120.2 . . ?
C010 C00Z H00Z 119.7 . . ?
C010 C00Z C012 120.5(4) . . ?
C012 C00Z H00Z 119.7 . . ?
C00R C010 H010 119.9 . . ?
C00Z C010 C00R 120.2(4) . . ?
C00Z C010 H010 119.9 . . ?
C00H C011 H011 119.8 . . ?
C013 C011 C00H 120.3(4) . . ?
C013 C011 H011 119.8 . . ?
C00V C012 H012 120.1 . . ?
C00Z C012 C00V 119.7(4) . . ?
C00Z C012 H012 120.1 . . ?
C011 C013 H013 120.1 . . ?
C011 C013 C015 119.9(4) . . ?
C015 C013 H013 120.1 . . ?
C00J C014 H014 119.6 . . ?
C015 C014 C00J 120.8(4) . . ?
C015 C014 H014 119.6 . . ?
C013 C015 C014 119.9(4) . . ?
C013 C015 H015 120.0 . . ?
C014 C015 H015 120.0 . . ?
O2 C1 O1 162.1(11) . . ?

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
Cu00 P003 C006 C007 -140.8(2) . . . . ?
Cu00 P003 C006 C00L 37.9(3) . . . . ?
Cu00 P003 C008 C00B 58.9(2) . . . . ?
Cu00 P003 C008 C00E -121.5(2) . . . . ?
Cu00 P003 C009 C00I -142.7(2) . . . . ?
Cu00 P003 C009 C00K 34.8(3) . . . . ?
Cu00 P004 C00C C00A 52.3(3) . . . . ?
Cu00 P004 C00C C00F -122.9(2) . . . . ?
Cu00 P004 C00D C00R -152.8(2) . . . . ?
Cu00 P004 C00D C00V 29.5(3) . . . . ?
Cu00 P004 C00J C00H 55.0(3) . . . . ?
Cu00 P004 C00J C014 -128.4(3) . . . . ?
P003 C006 C007 C00G 177.8(3) . . . . ?
P003 C006 C00L C00W -178.5(3) . . . . ?
P003 C008 C00B C00M 178.0(2) . . . . ?
P003 C008 C00E C00Q -178.7(3) . . . . ?
P003 C009 C00I C00T 177.2(2) . . . . ?
P003 C009 C00K O005 1.5(4) . . . . ?
P003 C009 C00K C00S -176.0(2) . . . . ?
P004 C00C C00F C00X 175.4(2) . . . . ?
P004 C00D C00R C010 -178.4(3) . . . . ?
P004 C00D C00V C012 177.7(3) . . . . ?
P004 C00J C014 C015 -175.0(4) . . . . ?
O005 C00A C00C P004 5.0(4) . . . . ?
O005 C00A C00C C00F -179.5(3) . . . . ?
O005 C00A C00P C00N 179.8(3) . . . . ?
O005 C00K C00S C00O -179.5(3) . . . . ?
C006 P003 C008 C00B -177.5(2) . . . . ?
C006 P003 C008 C00E 2.1(3) . . . . ?
C006 P003 C009 C00I 92.1(3) . . . . ?
C006 P003 C009 C00K -90.4(3) . . . . ?
C006 C007 C00G C00Y 0.5(5) . . . . ?
C006 C00L C00W C00Y 0.9(6) . . . . ?
C007 C006 C00L C00W 0.2(5) . . . . ?
C007 C00G C00Y C00W 0.6(6) . . . . ?
C008 P003 C006 C007 93.4(3) . . . . ?
C008 P003 C006 C00L -87.9(3) . . . . ?
C008 P003 C009 C00I -15.5(3) . . . . ?
C008 P003 C009 C00K 162.1(2) . . . . ?
C008 C00B C00M C00U 1.2(5) . . . . ?
C008 C00E C00Q C00U 0.3(5) . . . . ?
C009 P003 C006 C007 -11.6(3) . . . . ?
C009 P003 C006 C00L 167.0(3) . . . . ?
C009 P003 C008 C00B -70.3(2) . . . . ?
C009 P003 C008 C00E 109.3(3) . . . . ?
C009 C00I C00T C00O -0.5(5) . . . . ?
C009 C00K C00S C00O -1.9(5) . . . . ?
C00A O005 C00K C009 84.2(3) . . . . ?
C00A O005 C00K C00S -98.2(3) . . . . ?
C00A C00C C00F C00X 0.1(5) . . . . ?
C00B C008 C00E C00Q 0.9(5) . . . . ?
C00B C00M C00U C00Q 0.0(5) . . . . ?
C00C P004 C00D C00R 83.8(3) . . . . ?
C00C P004 C00D C00V -93.9(3) . . . . ?
C00C P004 C00J C00H 177.6(3) . . . . ?
C00C P004 C00J C014 -5.9(4) . . . . ?
C00C C00A C00P C00N 2.0(5) . . . . ?
C00C C00F C00X C00N 0.9(5) . . . . ?
C00D P004 C00C C00A -178.4(2) . . . . ?
C00D P004 C00C C00F 6.4(3) . . . . ?
C00D P004 C00J C00H -77.8(3) . . . . ?
C00D P004 C00J C014 98.7(4) . . . . ?
C00D C00R C010 C00Z 0.7(5) . . . . ?
C00D C00V C012 C00Z 1.0(5) . . . . ?
C00E C008 C00B C00M -1.6(4) . . . . ?
C00E C00Q C00U C00M -0.7(5) . . . . ?
C00H C00J C014 C015 1.6(7) . . . . ?
C00H C011 C013 C015 1.6(7) . . . . ?
C00I C009 C00K O005 179.2(3) . . . . ?
C00I C009 C00K C00S 1.7(5) . . . . ?
C00J P004 C00C C00A -73.0(3) . . . . ?
C00J P004 C00C C00F 111.9(3) . . . . ?
C00J P004 C00D C00R -22.9(3) . . . . ?
C00J P004 C00D C00V 159.4(3) . . . . ?
C00J C00H C011 C013 1.1(6) . . . . ?
C00J C014 C015 C013 1.2(8) . . . . ?
C00K O005 C00A C00C -146.9(3) . . . . ?
C00K O005 C00A C00P 35.2(4) . . . . ?
C00K C009 C00I C00T -0.4(4) . . . . ?
C00L C006 C007 C00G -0.9(5) . . . . ?
C00L C00W C00Y C00G -1.3(6) . . . . ?
C00P C00A C00C P004 -177.1(2) . . . . ?
C00P C00A C00C C00F -1.6(5) . . . . ?
C00P C00N C00X C00F -0.6(5) . . . . ?
C00R C00D C00V C012 -0.1(5) . . . . ?
C00S C00O C00T C00I 0.3(5) . . . . ?
C00T C00O C00S C00K 0.9(5) . . . . ?
C00V C00D C00R C010 -0.8(5) . . . . ?
C00X C00N C00P C00A -0.9(5) . . . . ?
C010 C00Z C012 C00V -1.0(6) . . . . ?
C011 C00H C00J P004 174.0(3) . . . . ?
C011 C00H C00J C014 -2.7(5) . . . . ?
C011 C013 C015 C014 -2.8(8) . . . . ?
C012 C00Z C010 C00R 0.1(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.862
_oxdiff_exptl_absorpt_empirical_full_min 0.710
####################################################################### 
# 
# 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_exp_7411_auto
_database_code_depnum_ccdc_archive 'CCDC 2393521'
loop_
_audit_author_name
_audit_author_address
'Hongjin Zhang'
;WuYi University
China
;
_audit_update_record             
;
2024-10-24 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_audit_creation_date             2024-07-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H28 Cu I O P2'
_chemical_formula_sum            'C36 H28 Cu I O P2'
_chemical_formula_weight         728.96
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.58860(10)
_cell_length_b                   18.8697(2)
_cell_length_c                   14.6510(2)
_cell_angle_alpha                90
_cell_angle_beta                 117.5650(10)
_cell_angle_gamma                90
_cell_volume                     3330.27(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25338
_cell_measurement_temperature    291.6(3)
_cell_measurement_theta_max      77.4280
_cell_measurement_theta_min      3.6590
_shelx_estimated_absorpt_T_max   0.456
_shelx_estimated_absorpt_T_min   0.258
_exptl_absorpt_coefficient_mu    9.307
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.02875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.94a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            43915
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.599
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_min         3.669
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      291.6(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -27.00   0.50    0.71    --  -48.55 -77.00 146.00  176
  2  ω    -68.00  11.00   0.50    0.71    --  -48.55  77.00 -88.00  158
  3  ω     49.00  74.00   0.50    0.71    --   48.55  77.00 -88.00   50
  4  ω    -16.00  55.00   0.50    0.71    --   48.55 -77.00 146.00  142
  5  ω   -163.00 -80.00   0.50    2.83    --  -91.75 -77.00 146.00  166
  6  ω    -86.00 -61.00   0.50    2.83    --  -91.75  77.00 -88.00   50
  7  ω     39.00  65.00   0.50    2.83    --  108.82 -77.00 146.00   52
  8  ω     87.00 163.00   0.50    2.83    --  108.82  77.00 -88.00  152
  9  ω    -73.00 -43.00   0.50    0.71    --  -48.55 -57.00 -60.00   60
 10  ω    -25.00  19.00   0.50    0.71    --  -48.55  19.00-180.00   88
 11  ω    -26.00  26.00   0.50    0.71    --  -48.55  19.00 -90.00  104
 12  ω     15.00  40.00   0.50    0.71    --   48.55 -38.00  60.00   50
 13  ω     -9.00  16.00   0.50    0.71    --   48.55 -38.00 -90.00   50
 14  ω     36.00  93.00   0.50    0.71    --   48.55-125.00 120.00  114
 15  ω    -65.00 -28.00   0.50    2.83    --  -91.75  57.00  90.00   74
 16  ω   -158.00 -90.00   0.50    2.83    --  -91.75 -99.00-150.00  136
 17  ω   -143.00 -86.00   0.50    2.83    --  -91.75 -99.00-120.00  114
 18  ω    -66.00 -28.00   0.50    2.83    --  -91.75  57.00 -30.00   76
 19  ω    -62.00 -36.00   0.50    2.83    --  -91.75 125.00   0.00   52
 20  ω    -66.00 -22.00   0.50    2.83    --  -91.75  57.00 120.00   88
 21  ω   -163.00 -77.00   0.50    2.83    --  -91.75 -57.00-180.00  172
 22  ω   -162.00 -96.00   0.50    2.83    --  -91.75 -99.00  90.00  132
 23  ω   -161.00 -94.00   0.50    2.83    --  -91.75 -99.00 120.00  134
 24  ω     77.00 112.00   0.50    2.83    --  108.82-125.00-180.00   70
 25  ω     41.00  72.00   0.50    2.83    --  108.82-125.00  30.00   62
 26  ω    108.00 173.00   0.50    2.83    --  108.82  38.00-120.00  130
 27  ω     67.00 112.00   0.50    2.83    --  108.82-125.00-120.00   90
 28  ω    127.00 178.00   0.50    2.83    --  108.82 125.00   0.00  102
 29  ω     98.00 124.00   0.50    2.83    --  108.82 125.00   0.00   52
 30  ω     95.00 178.00   0.50    2.83    --  108.82 125.00 150.00  166
 31  ω     83.00 112.00   0.50    2.83    --  108.82-125.00 120.00   58
 32  ω     54.00  80.00   0.50    2.83    --  108.82-125.00 120.00   52
 33  ω     40.00  90.00   0.50    2.83    --  108.82-125.00-150.00  100
 34  ω     44.00 104.00   0.50    2.83    --  108.82 -99.00 -90.00  120
 35  ω     39.00  64.00   0.50    2.83    --  108.82 -99.00 -30.00   50
 36  ω     77.00 112.00   0.50    2.83    --  108.82-125.00  30.00   70
 37  ω     42.00  71.00   0.50    2.83    --  108.82 -99.00  30.00   58
 38  ω     73.00 112.00   0.50    2.83    --  108.82-125.00   0.00   78
 39  ω     40.00 102.00   0.50    2.83    --  108.82 -99.00 120.00  124
 40  ω     80.00 112.00   0.50    2.83    --  108.82-125.00  90.00   64
 41  ω     83.00 108.00   0.50    2.83    --  108.82-113.00-128.93   50
 42  ω     41.00  66.00   0.50    2.83    --  108.82 -57.00  90.00   50
 43  ω     37.00  62.00   0.50    2.83    --  108.82 -57.00 -30.00   50
 44  ω     38.00  63.00   0.50    2.83    --  108.82 -57.00 -60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0612296000
_diffrn_orient_matrix_UB_12      -0.0597983000
_diffrn_orient_matrix_UB_13      0.0246126000
_diffrn_orient_matrix_UB_21      -0.0334488000
_diffrn_orient_matrix_UB_22      -0.0332645000
_diffrn_orient_matrix_UB_23      -0.1063836000
_diffrn_orient_matrix_UB_31      0.1071730000
_diffrn_orient_matrix_UB_32      -0.0445204000
_diffrn_orient_matrix_UB_33      0.0463746000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5464
_reflns_number_total             5894
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5894
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0243
_refine_ls_restrained_S_all      1.038
_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)+(0.0299P)²+1.0987P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0597
_refine_ls_wR_factor_ref         0.0609
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00C(H00C), C00E(H00E), C00F(H00F), C00H(H00H), C00J(H00J),
 C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011),
 C012(H012), C013(H013), C014(H014), C015(H015)
;
_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
I001 I -0.04002(2) 0.40591(2) 0.41669(2) 0.05174(6) Uani 1 1 d . . . . .
Cu00 Cu 0.12388(2) 0.46576(2) 0.58464(2) 0.04573(9) Uani 1 1 d . . . . .
P003 P 0.27130(4) 0.48111(3) 0.54962(4) 0.03959(12) Uani 1 1 d . . . . .
P004 P 0.17306(5) 0.39775(3) 0.72868(4) 0.04612(13) Uani 1 1 d . . . . .
O005 O 0.29946(13) 0.33247(9) 0.63976(12) 0.0524(4) Uani 1 1 d . . . . .
C006 C 0.39235(17) 0.52218(12) 0.65591(15) 0.0418(4) Uani 1 1 d . . . . .
C007 C 0.24566(17) 0.53805(13) 0.43945(17) 0.0471(5) Uani 1 1 d . . . . .
C008 C 0.33193(17) 0.40293(12) 0.51925(17) 0.0445(5) Uani 1 1 d . . . . .
C009 C 0.50077(18) 0.50099(13) 0.68686(17) 0.0487(5) Uani 1 1 d . . . . .
H009 H 0.515146 0.464850 0.651528 0.058 Uiso 1 1 calc R U . . .
C00A C 0.33767(19) 0.33799(13) 0.56656(17) 0.0488(5) Uani 1 1 d . . . . .
C00B C 0.32365(19) 0.38373(12) 0.79457(17) 0.0476(5) Uani 1 1 d . . . . .
C00C C 0.37184(19) 0.40456(13) 0.44680(19) 0.0509(5) Uani 1 1 d . . . . .
H00C H 0.369639 0.446988 0.413616 0.061 Uiso 1 1 calc R U . . .
C00D C 0.37265(19) 0.35337(12) 0.73924(17) 0.0494(5) Uani 1 1 d . . . . .
C00E C 0.1595(2) 0.51971(16) 0.34353(18) 0.0592(6) Uani 1 1 d . . . . .
H00E H 0.115354 0.480536 0.337529 0.071 Uiso 1 1 calc R U . . .
C00F C 0.3733(2) 0.57659(15) 0.7098(2) 0.0593(6) Uani 1 1 d . . . . .
H00F H 0.301077 0.591373 0.690826 0.071 Uiso 1 1 calc R U . . .
C00G C 0.1138(2) 0.30882(14) 0.70484(17) 0.0545(6) Uani 1 1 d . . . . .
C00H C 0.5879(2) 0.53306(15) 0.7698(2) 0.0615(6) Uani 1 1 d . . . . .
H00H H 0.660280 0.518149 0.790112 0.074 Uiso 1 1 calc R U . . .
C00I C 0.1520(2) 0.42447(17) 0.83862(19) 0.0625(7) Uani 1 1 d . . . . .
C00J C 0.4144(2) 0.34496(15) 0.4232(2) 0.0600(6) Uani 1 1 d . . . . .
H00J H 0.441313 0.347791 0.375309 0.072 Uiso 1 1 calc R U . . .
C00K C 0.3779(2) 0.27775(14) 0.5418(2) 0.0636(6) Uani 1 1 d . . . . .
H00K H 0.378706 0.234764 0.573205 0.076 Uiso 1 1 calc R U . . .
C00L C 0.3080(2) 0.59668(16) 0.4459(2) 0.0675(7) Uani 1 1 d . . . . .
H00L H 0.365390 0.610019 0.509373 0.081 Uiso 1 1 calc R U . . .
C00M C 0.3945(2) 0.40777(13) 0.8940(2) 0.0573(6) Uani 1 1 d . . . . .
H00M H 0.364657 0.428935 0.933035 0.069 Uiso 1 1 calc R U . . .
C00N C 0.4861(2) 0.34342(16) 0.7814(2) 0.0622(6) Uani 1 1 d . . . . .
H00N H 0.516590 0.320626 0.744084 0.075 Uiso 1 1 calc R U . . .
C00O C 0.4171(2) 0.28184(16) 0.4699(2) 0.0665(7) Uani 1 1 d . . . . .
H00O H 0.445278 0.241643 0.453458 0.080 Uiso 1 1 calc R U . . .
C00P C 0.5533(2) 0.36775(18) 0.8795(2) 0.0717(8) Uani 1 1 d . . . . .
H00P H 0.629785 0.361943 0.908181 0.086 Uiso 1 1 calc R U . . .
C00Q C 0.5681(2) 0.58654(16) 0.8220(2) 0.0674(7) Uani 1 1 d . . . . .
H00Q H 0.626797 0.607715 0.878127 0.081 Uiso 1 1 calc R U . . .
C00R C 0.5085(2) 0.40044(16) 0.9352(2) 0.0673(7) Uani 1 1 d . . . . .
H00R H 0.554770 0.417740 1.000716 0.081 Uiso 1 1 calc R U . . .
C00S C 0.1393(2) 0.5592(2) 0.2576(2) 0.0753(9) Uani 1 1 d . . . . .
H00S H 0.081874 0.546290 0.193896 0.090 Uiso 1 1 calc R U . . .
C00T C 0.4618(2) 0.60881(17) 0.7917(2) 0.0712(8) Uani 1 1 d . . . . .
H00T H 0.448726 0.645973 0.826377 0.085 Uiso 1 1 calc R U . . .
C00U C 0.1761(3) 0.24708(15) 0.7407(2) 0.0723(8) Uani 1 1 d . . . . .
H00U H 0.253209 0.249674 0.772692 0.087 Uiso 1 1 calc R U . . .
C00V C -0.0014(2) 0.30395(18) 0.6530(2) 0.0716(7) Uani 1 1 d . . . . .
H00V H -0.044391 0.344317 0.625749 0.086 Uiso 1 1 calc R U . . .
C00W C 0.1357(2) 0.3741(2) 0.9005(2) 0.0821(9) Uani 1 1 d . . . . .
H00W H 0.131936 0.326219 0.884174 0.099 Uiso 1 1 calc R U . . .
C00X C 0.1574(3) 0.4948(2) 0.8633(2) 0.0845(10) Uani 1 1 d . . . . .
H00X H 0.167664 0.528709 0.822482 0.101 Uiso 1 1 calc R U . . .
C00Y C 0.1316(3) 0.4652(4) 1.0100(3) 0.123(2) Uani 1 1 d . . . . .
H00Y H 0.125116 0.479220 1.067896 0.147 Uiso 1 1 calc R U . . .
C00Z C 0.2028(3) 0.6172(2) 0.2650(3) 0.0914(11) Uani 1 1 d . . . . .
H00Z H 0.189077 0.643464 0.206604 0.110 Uiso 1 1 calc R U . . .
C010 C 0.2866(3) 0.6365(2) 0.3589(3) 0.0916(11) Uani 1 1 d . . . . .
H010 H 0.329344 0.676343 0.364442 0.110 Uiso 1 1 calc R U . . .
C011 C -0.0515(3) 0.2383(2) 0.6424(3) 0.0973(12) Uani 1 1 d . . . . .
H011 H -0.128478 0.234741 0.607787 0.117 Uiso 1 1 calc R U . . .
C012 C 0.1475(3) 0.5153(3) 0.9509(3) 0.1186(18) Uani 1 1 d . . . . .
H012 H 0.151762 0.562925 0.968561 0.142 Uiso 1 1 calc R U . . .
C013 C 0.1251(3) 0.3953(3) 0.9857(3) 0.1135(17) Uani 1 1 d . . . . .
H013 H 0.113500 0.361879 1.026374 0.136 Uiso 1 1 calc R U . . .
C014 C 0.1255(4) 0.18262(19) 0.7294(3) 0.0948(11) Uani 1 1 d . . . . .
H014 H 0.168298 0.141832 0.753507 0.114 Uiso 1 1 calc R U . . .
C015 C 0.0122(4) 0.1781(2) 0.6828(3) 0.1057(14) Uani 1 1 d . . . . .
H015 H -0.021976 0.134581 0.678330 0.127 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
I001 Cu00 2.6725(4) 3_566 ?
I001 Cu00 2.6868(3) . ?
Cu00 P003 2.3047(6) . ?
Cu00 P004 2.2895(6) . ?
P003 C006 1.833(2) . ?
P003 C007 1.833(2) . ?
P003 C008 1.842(2) . ?
P004 C00B 1.833(2) . ?
P004 C00G 1.824(3) . ?
P004 C00I 1.832(3) . ?
O005 C00A 1.395(3) . ?
O005 C00D 1.388(3) . ?
C006 C009 1.385(3) . ?
C006 C00F 1.391(3) . ?
C007 C00E 1.394(3) . ?
C007 C00L 1.370(4) . ?
C008 C00A 1.392(3) . ?
C008 C00C 1.398(3) . ?
C009 H009 0.9300 . ?
C009 C00H 1.383(3) . ?
C00A C00K 1.380(3) . ?
C00B C00D 1.389(3) . ?
C00B C00M 1.399(3) . ?
C00C H00C 0.9300 . ?
C00C C00J 1.380(4) . ?
C00D C00N 1.383(3) . ?
C00E H00E 0.9300 . ?
C00E C00S 1.377(4) . ?
C00F H00F 0.9300 . ?
C00F C00T 1.386(4) . ?
C00G C00U 1.393(4) . ?
C00G C00V 1.391(4) . ?
C00H H00H 0.9300 . ?
C00H C00Q 1.367(4) . ?
C00I C00W 1.400(5) . ?
C00I C00X 1.368(5) . ?
C00J H00J 0.9300 . ?
C00J C00O 1.366(4) . ?
C00K H00K 0.9300 . ?
C00K C00O 1.386(4) . ?
C00L H00L 0.9300 . ?
C00L C010 1.390(4) . ?
C00M H00M 0.9300 . ?
C00M C00R 1.385(4) . ?
C00N H00N 0.9300 . ?
C00N C00P 1.376(4) . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00P C00R 1.369(5) . ?
C00Q H00Q 0.9300 . ?
C00Q C00T 1.366(4) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C00Z 1.367(5) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00U C014 1.369(4) . ?
C00V H00V 0.9300 . ?
C00V C011 1.387(5) . ?
C00W H00W 0.9300 . ?
C00W C013 1.381(5) . ?
C00X H00X 0.9300 . ?
C00X C012 1.405(5) . ?
C00Y H00Y 0.9300 . ?
C00Y C012 1.364(7) . ?
C00Y C013 1.358(7) . ?
C00Z H00Z 0.9300 . ?
C00Z C010 1.367(5) . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C011 C015 1.385(6) . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C014 C015 1.368(6) . ?
C015 H015 0.9300 . ?

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
Cu00 I001 Cu00 78.212(11) 3_566 . ?
I001 Cu00 I001 101.789(11) 3_566 . ?
P003 Cu00 I001 106.647(18) . . ?
P003 Cu00 I001 107.225(18) . 3_566 ?
P004 Cu00 I001 117.15(2) . 3_566 ?
P004 Cu00 I001 111.91(2) . . ?
P004 Cu00 P003 111.26(2) . . ?
C006 P003 Cu00 113.25(7) . . ?
C006 P003 C007 103.32(10) . . ?
C006 P003 C008 102.59(10) . . ?
C007 P003 Cu00 116.04(7) . . ?
C007 P003 C008 100.42(10) . . ?
C008 P003 Cu00 119.03(7) . . ?
C00B P004 Cu00 110.17(7) . . ?
C00G P004 Cu00 115.12(8) . . ?
C00G P004 C00B 104.75(11) . . ?
C00G P004 C00I 100.75(13) . . ?
C00I P004 Cu00 123.94(10) . . ?
C00I P004 C00B 99.63(11) . . ?
C00D O005 C00A 116.43(17) . . ?
C009 C006 P003 123.81(17) . . ?
C009 C006 C00F 118.5(2) . . ?
C00F C006 P003 117.68(17) . . ?
C00E C007 P003 118.09(19) . . ?
C00L C007 P003 123.57(19) . . ?
C00L C007 C00E 118.3(2) . . ?
C00A C008 P003 120.87(17) . . ?
C00A C008 C00C 116.4(2) . . ?
C00C C008 P003 122.67(18) . . ?
C006 C009 H009 119.7 . . ?
C00H C009 C006 120.6(2) . . ?
C00H C009 H009 119.7 . . ?
C008 C00A O005 119.6(2) . . ?
C00K C00A O005 118.3(2) . . ?
C00K C00A C008 122.1(2) . . ?
C00D C00B P004 118.17(17) . . ?
C00D C00B C00M 117.2(2) . . ?
C00M C00B P004 124.3(2) . . ?
C008 C00C H00C 119.1 . . ?
C00J C00C C008 121.8(2) . . ?
C00J C00C H00C 119.1 . . ?
O005 C00D C00B 115.2(2) . . ?
C00N C00D O005 122.6(2) . . ?
C00N C00D C00B 122.1(2) . . ?
C007 C00E H00E 119.8 . . ?
C00S C00E C007 120.4(3) . . ?
C00S C00E H00E 119.8 . . ?
C006 C00F H00F 120.0 . . ?
C00T C00F C006 120.0(2) . . ?
C00T C00F H00F 120.0 . . ?
C00U C00G P004 124.0(2) . . ?
C00V C00G P004 116.8(2) . . ?
C00V C00G C00U 119.0(3) . . ?
C009 C00H H00H 119.8 . . ?
C00Q C00H C009 120.3(2) . . ?
C00Q C00H H00H 119.8 . . ?
C00W C00I P004 121.2(3) . . ?
C00X C00I P004 119.2(3) . . ?
C00X C00I C00W 119.5(3) . . ?
C00C C00J H00J 119.9 . . ?
C00O C00J C00C 120.1(2) . . ?
C00O C00J H00J 119.9 . . ?
C00A C00K H00K 120.3 . . ?
C00A C00K C00O 119.5(3) . . ?
C00O C00K H00K 120.3 . . ?
C007 C00L H00L 119.6 . . ?
C007 C00L C010 120.9(3) . . ?
C010 C00L H00L 119.6 . . ?
C00B C00M H00M 119.6 . . ?
C00R C00M C00B 120.9(3) . . ?
C00R C00M H00M 119.6 . . ?
C00D C00N H00N 120.5 . . ?
C00P C00N C00D 119.0(3) . . ?
C00P C00N H00N 120.5 . . ?
C00J C00O C00K 119.9(2) . . ?
C00J C00O H00O 120.0 . . ?
C00K C00O H00O 120.0 . . ?
C00N C00P H00P 119.7 . . ?
C00R C00P C00N 120.6(3) . . ?
C00R C00P H00P 119.7 . . ?
C00H C00Q H00Q 120.1 . . ?
C00T C00Q C00H 119.8(2) . . ?
C00T C00Q H00Q 120.1 . . ?
C00M C00R H00R 120.0 . . ?
C00P C00R C00M 120.1(3) . . ?
C00P C00R H00R 120.0 . . ?
C00E C00S H00S 119.7 . . ?
C00Z C00S C00E 120.6(3) . . ?
C00Z C00S H00S 119.7 . . ?
C00F C00T H00T 119.7 . . ?
C00Q C00T C00F 120.7(3) . . ?
C00Q C00T H00T 119.7 . . ?
C00G C00U H00U 119.5 . . ?
C014 C00U C00G 120.9(3) . . ?
C014 C00U H00U 119.5 . . ?
C00G C00V H00V 120.3 . . ?
C011 C00V C00G 119.4(3) . . ?
C011 C00V H00V 120.3 . . ?
C00I C00W H00W 119.9 . . ?
C013 C00W C00I 120.2(4) . . ?
C013 C00W H00W 119.9 . . ?
C00I C00X H00X 120.3 . . ?
C00I C00X C012 119.5(4) . . ?
C012 C00X H00X 120.3 . . ?
C012 C00Y H00Y 119.5 . . ?
C013 C00Y H00Y 119.5 . . ?
C013 C00Y C012 121.0(4) . . ?
C00S C00Z H00Z 120.2 . . ?
C00S C00Z C010 119.7(3) . . ?
C010 C00Z H00Z 120.2 . . ?
C00L C010 H010 119.9 . . ?
C00Z C010 C00L 120.1(3) . . ?
C00Z C010 H010 119.9 . . ?
C00V C011 H011 119.7 . . ?
C015 C011 C00V 120.5(3) . . ?
C015 C011 H011 119.7 . . ?
C00X C012 H012 120.0 . . ?
C00Y C012 C00X 120.0(4) . . ?
C00Y C012 H012 120.0 . . ?
C00W C013 H013 120.1 . . ?
C00Y C013 C00W 119.8(5) . . ?
C00Y C013 H013 120.1 . . ?
C00U C014 H014 119.9 . . ?
C015 C014 C00U 120.2(4) . . ?
C015 C014 H014 119.9 . . ?
C011 C015 H015 120.1 . . ?
C014 C015 C011 119.9(3) . . ?
C014 C015 H015 120.1 . . ?

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
Cu00 P003 C006 C009 138.73(18) . . . . ?
Cu00 P003 C006 C00F -39.6(2) . . . . ?
Cu00 P003 C007 C00E -57.6(2) . . . . ?
Cu00 P003 C007 C00L 123.8(2) . . . . ?
Cu00 P003 C008 C00A -34.8(2) . . . . ?
Cu00 P003 C008 C00C 143.60(16) . . . . ?
Cu00 P004 C00B C00D -56.6(2) . . . . ?
Cu00 P004 C00B C00M 116.88(19) . . . . ?
Cu00 P004 C00G C00U 126.5(2) . . . . ?
Cu00 P004 C00G C00V -57.6(2) . . . . ?
Cu00 P004 C00I C00W 151.21(19) . . . . ?
Cu00 P004 C00I C00X -31.9(3) . . . . ?
P003 C006 C009 C00H -178.0(2) . . . . ?
P003 C006 C00F C00T 179.1(2) . . . . ?
P003 C007 C00E C00S -177.6(2) . . . . ?
P003 C007 C00L C010 178.0(3) . . . . ?
P003 C008 C00A O005 -1.6(3) . . . . ?
P003 C008 C00A C00K 176.94(19) . . . . ?
P003 C008 C00C C00J -178.32(18) . . . . ?
P004 C00B C00D O005 -4.0(3) . . . . ?
P004 C00B C00D C00N 177.38(19) . . . . ?
P004 C00B C00M C00R -174.4(2) . . . . ?
P004 C00G C00U C014 173.0(3) . . . . ?
P004 C00G C00V C011 -173.2(3) . . . . ?
P004 C00I C00W C013 177.0(2) . . . . ?
P004 C00I C00X C012 -176.5(2) . . . . ?
O005 C00A C00K C00O -179.5(2) . . . . ?
O005 C00D C00N C00P 177.9(2) . . . . ?
C006 P003 C007 C00E 177.85(18) . . . . ?
C006 P003 C007 C00L -0.7(2) . . . . ?
C006 P003 C008 C00A 91.09(19) . . . . ?
C006 P003 C008 C00C -90.49(19) . . . . ?
C006 C009 C00H C00Q -0.4(4) . . . . ?
C006 C00F C00T C00Q -1.6(5) . . . . ?
C007 P003 C006 C009 -94.9(2) . . . . ?
C007 P003 C006 C00F 86.7(2) . . . . ?
C007 P003 C008 C00A -162.59(18) . . . . ?
C007 P003 C008 C00C 15.8(2) . . . . ?
C007 C00E C00S C00Z -0.4(4) . . . . ?
C007 C00L C010 C00Z -0.3(6) . . . . ?
C008 P003 C006 C009 9.2(2) . . . . ?
C008 P003 C006 C00F -169.2(2) . . . . ?
C008 P003 C007 C00E 72.11(19) . . . . ?
C008 P003 C007 C00L -106.5(2) . . . . ?
C008 C00A C00K C00O 1.9(4) . . . . ?
C008 C00C C00J C00O 0.9(4) . . . . ?
C009 C006 C00F C00T 0.7(4) . . . . ?
C009 C00H C00Q C00T -0.5(5) . . . . ?
C00A O005 C00D C00B 146.8(2) . . . . ?
C00A O005 C00D C00N -34.5(3) . . . . ?
C00A C008 C00C C00J 0.2(3) . . . . ?
C00A C00K C00O C00J -0.8(4) . . . . ?
C00B P004 C00G C00U 5.3(3) . . . . ?
C00B P004 C00G C00V -178.8(2) . . . . ?
C00B P004 C00I C00W -86.4(2) . . . . ?
C00B P004 C00I C00X 90.5(2) . . . . ?
C00B C00D C00N C00P -3.5(4) . . . . ?
C00B C00M C00R C00P -1.6(4) . . . . ?
C00C C008 C00A O005 179.92(19) . . . . ?
C00C C008 C00A C00K -1.6(3) . . . . ?
C00C C00J C00O C00K -0.5(4) . . . . ?
C00D O005 C00A C008 -82.7(3) . . . . ?
C00D O005 C00A C00K 98.8(3) . . . . ?
C00D C00B C00M C00R -0.8(4) . . . . ?
C00D C00N C00P C00R 0.9(4) . . . . ?
C00E C007 C00L C010 -0.6(4) . . . . ?
C00E C00S C00Z C010 -0.5(5) . . . . ?
C00F C006 C009 C00H 0.3(4) . . . . ?
C00G P004 C00B C00D 67.8(2) . . . . ?
C00G P004 C00B C00M -118.8(2) . . . . ?
C00G P004 C00I C00W 20.8(2) . . . . ?
C00G P004 C00I C00X -162.3(2) . . . . ?
C00G C00U C014 C015 -0.3(6) . . . . ?
C00G C00V C011 C015 0.0(5) . . . . ?
C00H C00Q C00T C00F 1.5(5) . . . . ?
C00I P004 C00B C00D 171.7(2) . . . . ?
C00I P004 C00B C00M -14.9(2) . . . . ?
C00I P004 C00G C00U -97.8(2) . . . . ?
C00I P004 C00G C00V 78.1(2) . . . . ?
C00I C00W C013 C00Y -0.6(5) . . . . ?
C00I C00X C012 C00Y -0.5(5) . . . . ?
C00L C007 C00E C00S 1.0(4) . . . . ?
C00M C00B C00D O005 -177.9(2) . . . . ?
C00M C00B C00D C00N 3.4(3) . . . . ?
C00N C00P C00R C00M 1.6(4) . . . . ?
C00S C00Z C010 C00L 0.9(6) . . . . ?
C00U C00G C00V C011 2.9(4) . . . . ?
C00U C014 C015 C011 3.2(6) . . . . ?
C00V C00G C00U C014 -2.9(5) . . . . ?
C00V C011 C015 C014 -3.1(6) . . . . ?
C00W C00I C00X C012 0.5(4) . . . . ?
C00X C00I C00W C013 0.1(4) . . . . ?
C012 C00Y C013 C00W 0.6(6) . . . . ?
C013 C00Y C012 C00X 0.0(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 24.542
_oxdiff_exptl_absorpt_empirical_full_min 0.644
####################################################################### 
# 
# 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_exp_7316_auto
_database_code_depnum_ccdc_archive 'CCDC 2393524'
loop_
_audit_author_name
_audit_author_address
'Hongjin Zhang'
;WuYi University
China
;
_audit_update_record             
;
2024-10-24 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_audit_creation_date             2024-10-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H56 Cu2 I2 O2 P4, 0.8(C O2)'
_chemical_formula_sum            'C72.80 H56 Cu2 I2 O3.60 P4'
_chemical_formula_weight         1493.13
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.45670(10)
_cell_length_b                   19.33800(10)
_cell_length_c                   14.8468(2)
_cell_angle_alpha                90
_cell_angle_beta                 116.9340(10)
_cell_angle_gamma                90
_cell_volume                     3444.44(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    28077
_cell_measurement_temperature    291.33(10)
_cell_measurement_theta_max      78.0040
_cell_measurement_theta_min      4.0350
_shelx_estimated_absorpt_T_max   0.265
_shelx_estimated_absorpt_T_min   0.173
_exptl_absorpt_coefficient_mu    9.031
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.94a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1491
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0205
_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       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            47254
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         3.684
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      291.33(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -95.00 -29.00   0.50    0.73    --  -50.55 138.00 -17.00  132
  2  ω   -118.00 -93.00   0.50    0.73    --  -50.55-138.00 -79.00   50
  3  ω    -84.00 -58.00   0.50    0.73    --  -50.55 132.00 166.00   52
  4  ω   -119.00 -94.00   0.50    0.73    --  -50.55-132.00  97.00   50
  5  ω     44.00  80.00   0.50    0.73    --   50.55-132.00  97.00   72
  6  ω     43.00  68.00   0.50    0.73    --   50.55-138.00 -79.00   50
  7  ω    -78.00 -52.00   0.50    2.90    --  -90.00 132.00 166.00   52
  8  ω   -133.00-107.00   0.50    2.90    --  -90.00-138.00 -79.00   52
  9  ω    -99.00 -72.00   0.50    2.90    --  -90.00-138.00 -79.00   54
 10  ω     81.00 115.00   0.50    2.90    --  108.07-132.00  97.00   68
 11  ω     91.00 151.00   0.50    2.90    --  108.07 132.00 166.00  120
 12  ω    107.00 132.00   0.50    2.90    --  108.07 138.00 -17.00   50
 13  ω     68.00 120.00   0.50    2.90    --  108.07-138.00 -79.00  104
 14  ω   -111.00 -34.00   0.50    0.73    --  -50.55 -77.00 -30.00  154
 15  ω   -122.00 -32.00   0.50    0.73    --  -50.55 -77.00 120.00  180
 16  ω   -106.00 -80.00   0.50    0.73    --  -50.55-125.00 -60.00   52
 17  ω    -15.00  22.00   0.50    0.73    --  -50.55  19.00  90.00   74
 18  ω    -22.00  23.00   0.50    0.73    --  -50.55  19.00-120.00   90
 19  ω   -119.00 -93.00   0.50    0.73    --  -50.55-125.00 -30.00   52
 20  ω   -118.00 -77.00   0.50    0.73    --  -50.55-125.00 120.00   82
 21  ω   -160.00 -98.00   0.50    2.90    --  -90.00 -57.00 -60.00  124
 22  ω   -161.00 -92.00   0.50    2.90    --  -90.00 -38.00 150.00  138
 23  ω    -50.00 -18.00   0.50    2.90    --  -90.00  57.00  30.00   64
 24  ω   -139.00-114.00   0.50    2.90    --  -90.00-132.00  97.00   50
 25  ω   -156.00 -79.00   0.50    2.90    --  -90.00-125.00  60.00  154
 26  ω    108.00 176.00   0.50    2.90    --  108.07  38.00 -30.00  136
 27  ω     48.00  96.00   0.50    2.90    --  108.07-125.00  30.00   96
 28  ω     36.00 105.00   0.50    2.90    --  108.07 -77.00-120.00  138
 29  ω    134.00 178.00   0.50    2.90    --  108.07  57.00  60.00   88
 30  ω    145.00 173.00   0.50    2.90    --  108.07  57.00 -90.00   56
 31  ω    100.00 129.00   0.50    2.90    --  108.07  57.00  60.00   58
 32  ω     37.00  62.00   0.50    2.90    --  108.07 -57.00  60.00   50
 33  ω    105.00 173.00   0.50    2.90    --  108.07  38.00-150.00  136
 34  ω     59.00 104.00   0.50    2.90    --  108.07-125.00   0.00   90
 35  ω     39.00  64.00   0.50    2.90    --  108.07 -57.00 150.00   50
 36  ω     50.00 112.00   0.50    2.90    --  108.07-125.00 120.00  124
 37  ω     38.00  99.00   0.50    2.90    --  108.07 -99.00 120.00  122
 38  ω     40.00  65.00   0.50    2.90    --  108.07 -57.00  90.00   50
 39  ω     45.00  72.00   0.50    2.90    --  108.07 -99.00-180.00   54
 40  ω     80.00 105.00   0.50    2.90    --  108.07 -99.00-180.00   50
 41  ω     36.00  66.00   0.50    2.90    --  108.07 -57.00 -90.00   60
 42  ω     57.00 112.00   0.50    2.90    --  108.07-125.00 -60.00  110
 43  ω     52.00 104.00   0.50    2.90    --  108.07-125.00  60.00  104
 44  ω     37.00  63.00   0.50    2.90    --  108.07 -57.00 -30.00   52
 45  ω    122.00 176.00   0.50    2.90    --  108.07  19.00 -90.00  108
 46  ω     46.00  87.00   0.50    2.90    --  108.07 -99.00 150.00   82
 47  ω     56.00 108.00   0.50    2.90    --  108.07-125.00-150.00  104
 48  ω     41.00  66.00   0.50    2.90    --  108.07 -57.00 -60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0409634000
_diffrn_orient_matrix_UB_12      0.0592615000
_diffrn_orient_matrix_UB_13      -0.0777408000
_diffrn_orient_matrix_UB_21      0.0448544000
_diffrn_orient_matrix_UB_22      0.0532409000
_diffrn_orient_matrix_UB_23      0.0865850000
_diffrn_orient_matrix_UB_31      0.1131365000
_diffrn_orient_matrix_UB_32      0.0003583000
_diffrn_orient_matrix_UB_33      -0.0026226000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5666
_reflns_number_total             6071
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         6071
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0269
_refine_ls_restrained_S_all      1.085
_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)+(0.0404P)²+1.7320P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0738
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O2-C2 = C2-O1
 1.2 with sigma of 0.02
 O1-C2 = C2-O2
 1.2 with sigma of 0.002
 O2-O1
 2.4 with sigma of 0.04
 O1-O2
 2.4 with sigma of 0.004
3. Uiso/Uaniso restraints and constraints
Uanis(C0) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C1) \\sim
Ueq, Uanis(C3) \\sim Ueq, Uanis(C6) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C00Z) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C011)
\\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(O1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
4. Others
 Sof(H01A)=Sof(C0)=Sof(H0)=Sof(C3)=Sof(H3)=Sof(C1)=Sof(H1)=1-FVAR(1)
 Sof(H010)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=FVAR(1)
 Fixed Sof: C2(0.4) O1(0.4) O2(0.4)
5.a Aromatic/amide H refined with riding coordinates:
 C008(H008), C00A(H00A), C00D(H00D), C00E(H00E), C00G(H00G), C00H(H00H),
 C00I(H00I), C00J(H00J), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H01A), C010(H010),
 C011(H011), C012(H012), C0(H0), C3(H3), C1(H1), C4(H4), C5(H5), C6(H6)
;
_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
I001 I 1.03971(2) 0.40557(2) 0.56654(2) 0.04728(7) Uani 1 1 d . . . . .
Cu00 Cu 0.87086(3) 0.46624(2) 0.41030(3) 0.04284(10) Uani 1 1 d . . . . .
P003 P 0.72287(5) 0.47735(3) 0.44614(5) 0.03806(14) Uani 1 1 d . . . . .
P004 P 0.82141(6) 0.41091(4) 0.26056(5) 0.04697(16) Uani 1 1 d . . . . .
O005 O 0.69670(17) 0.33812(10) 0.34500(15) 0.0549(5) Uani 1 1 d . . . . .
C006 C 0.6032(2) 0.52056(14) 0.34481(19) 0.0416(5) Uani 1 1 d . . . . .
C007 C 0.7486(2) 0.52810(14) 0.5585(2) 0.0435(6) Uani 1 1 d . . . . .
C008 C 0.4937(2) 0.50152(16) 0.3146(2) 0.0509(6) Uani 1 1 d . . . . .
H008 H 0.477562 0.465990 0.348132 0.061 Uiso 1 1 calc R U . . .
C009 C 0.6615(2) 0.39825(14) 0.4694(2) 0.0453(6) Uani 1 1 d . . . . .
C00A C 0.8341(2) 0.50656(18) 0.6507(2) 0.0549(7) Uani 1 1 d . . . . .
H00A H 0.877344 0.468513 0.652808 0.066 Uiso 1 1 calc R U . . .
C00B C 0.6712(2) 0.39358(15) 0.1955(2) 0.0501(6) Uani 1 1 d . . . . .
C00C C 0.6226(2) 0.36002(15) 0.2486(2) 0.0528(7) Uani 1 1 d . . . . .
C00D C 0.6876(3) 0.58553(17) 0.5569(2) 0.0572(7) Uani 1 1 d . . . . .
H00D H 0.630759 0.600830 0.495909 0.069 Uiso 1 1 calc R U . . .
C00E C 0.6220(2) 0.39499(17) 0.5414(2) 0.0554(7) Uani 1 1 d . . . . .
H00E H 0.623112 0.434551 0.577475 0.067 Uiso 1 1 calc R U . . .
C00F C 0.6569(2) 0.33805(15) 0.4171(2) 0.0536(7) Uani 1 1 d . . . . .
C00G C 0.5999(3) 0.41643(17) 0.0977(2) 0.0581(7) Uani 1 1 d . . . . .
H00G H 0.629359 0.439333 0.060155 0.070 Uiso 1 1 calc R U . . .
C00H C 0.6250(3) 0.57427(17) 0.2944(3) 0.0595(8) Uani 1 1 d . . . . .
H00H H 0.698159 0.587695 0.313360 0.071 Uiso 1 1 calc R U . . .
C00I C 0.4082(3) 0.53486(19) 0.2351(3) 0.0646(8) Uani 1 1 d . . . . .
H00I H 0.334884 0.521119 0.214881 0.077 Uiso 1 1 calc R U . . .
C00J C 0.9990(3) 0.3216(2) 0.3199(3) 0.0667(8) Uani 1 1 d . . . . .
H00J H 1.041196 0.360077 0.353168 0.080 Uiso 1 1 calc R U . . .
C00K C 0.8419(2) 0.4526(2) 0.1591(2) 0.0602(8) Uani 1 1 d . . . . .
C00L C 0.8843(3) 0.32624(17) 0.2687(2) 0.0610(8) Uani 1 1 d . . . . .
C00M C 0.8552(3) 0.5409(2) 0.7385(2) 0.0693(9) Uani 1 1 d . . . . .
H00M H 0.911259 0.525377 0.799750 0.083 Uiso 1 1 calc R U . . .
C00N C 0.4866(3) 0.40540(18) 0.0565(3) 0.0683(9) Uani 1 1 d . . . . .
H00N H 0.440155 0.421217 -0.008263 0.082 Uiso 1 1 calc R U . . .
C00O C 0.5095(3) 0.34792(19) 0.2064(3) 0.0665(8) Uani 1 1 d . . . . .
H00O H 0.479018 0.324141 0.242463 0.080 Uiso 1 1 calc R U . . .
C00P C 0.5810(3) 0.3338(2) 0.5601(3) 0.0692(10) Uani 1 1 d . . . . .
H00P H 0.554370 0.332724 0.607948 0.083 Uiso 1 1 calc R U . . .
C00Q C 0.6180(3) 0.27628(18) 0.4366(3) 0.0729(10) Uani 1 1 d . . . . .
H00Q H 0.617724 0.236292 0.401637 0.087 Uiso 1 1 calc R U . . .
C00R C 0.4422(3) 0.3714(2) 0.1103(3) 0.0722(10) Uani 1 1 d . . . . .
H00R H 0.365688 0.364061 0.081773 0.087 Uiso 1 1 calc R U . . .
C00S C 0.7934(3) 0.5982(2) 0.7360(3) 0.0754(11) Uani 1 1 d . . . . .
H00S H 0.808007 0.621634 0.795401 0.090 Uiso 1 1 calc R U . . .
C00T C 0.4298(3) 0.58788(19) 0.1855(3) 0.0704(9) Uani 1 1 d . . . . .
H00T H 0.371767 0.610063 0.131892 0.084 Uiso 1 1 calc R U . . .
C00U C 0.7100(3) 0.6209(2) 0.6453(3) 0.0733(9) Uani 1 1 d . . . . .
H00U H 0.668640 0.659863 0.643361 0.088 Uiso 1 1 calc R U . . .
C00V C 0.5797(3) 0.2750(2) 0.5087(3) 0.0783(11) Uani 1 1 d . . . . .
H00V H 0.552901 0.233965 0.522167 0.094 Uiso 1 1 calc R U . . .
C00W C 0.8356(3) 0.5239(2) 0.1524(3) 0.0777(10) Uani 1 1 d . . . . .
H00W H 0.825162 0.549335 0.200560 0.093 Uiso 1 1 calc R U . . .
C00X C 0.8585(3) 0.4152(3) 0.0873(3) 0.0807(12) Uani 1 1 d . . . . .
H00X H 0.862414 0.367143 0.090642 0.097 Uiso 1 1 calc R U . . .
C00Y C 0.5379(3) 0.6080(2) 0.2156(3) 0.0735(10) Uani 1 1 d . . . . .
H00Y H 0.552959 0.644566 0.182996 0.088 Uiso 1 1 calc R U . . .
C00Z C 0.8696(3) 0.4506(4) 0.0093(3) 0.0977(15) Uani 1 1 d . U . . .
H00Z H 0.881917 0.426262 -0.038681 0.117 Uiso 1 1 calc R U . . .
C010 C 1.0513(4) 0.2593(2) 0.3215(3) 0.0906(13) Uani 1 1 d . . . . .
H01A H 1.127713 0.256195 0.343185 0.109 Uiso 0.42(3) 1 calc R U P A 2
H010 H 1.127164 0.254902 0.364086 0.109 Uiso 0.58(3) 1 calc R U P A 1
C011 C 0.8622(4) 0.5194(4) 0.0051(3) 0.1045(17) Uani 1 1 d . U . . .
H011 H 0.868962 0.542233 -0.047009 0.125 Uiso 1 1 calc R U . . .
C012 C 0.8450(4) 0.5576(3) 0.0739(3) 0.1027(16) Uani 1 1 d . . . . .
H012 H 0.839643 0.605529 0.068511 0.123 Uiso 1 1 calc R U . . .
C0 C 0.8147(15) 0.2602(9) 0.2411(13) 0.066(4) Uani 0.42(3) 1 d . U P A 2
H0 H 0.738196 0.262759 0.219147 0.080 Uiso 0.42(3) 1 calc R U P A 2
C3 C 0.9707(17) 0.1925(12) 0.2831(17) 0.092(5) Uani 0.42(3) 1 d . U P A 2
H3 H 1.001917 0.149177 0.286216 0.111 Uiso 0.42(3) 1 calc R U P A 2
C1 C 0.8634(15) 0.1978(9) 0.2482(15) 0.088(5) Uani 0.42(3) 1 d . U P A 2
H1 H 0.819508 0.158216 0.227770 0.105 Uiso 0.42(3) 1 calc R U P A 2
C2 C 1.0442(12) 0.2857(9) 0.0436(15) 0.161(7) Uani 0.4 1 d D U P . .
O1 O 0.9443(12) 0.2792(8) 0.0010(12) 0.192(6) Uani 0.4 1 d D U P . .
O2 O 1.1432(12) 0.2787(11) 0.0739(15) 0.253(9) Uani 0.4 1 d D U P . .
C4 C 0.8306(11) 0.2738(8) 0.2112(13) 0.080(3) Uani 0.58(3) 1 d . U P A 1
H4 H 0.754558 0.277852 0.168930 0.096 Uiso 0.58(3) 1 calc R U P A 1
C5 C 0.8845(11) 0.2126(7) 0.2121(13) 0.094(4) Uani 0.58(3) 1 d . U P A 1
H5 H 0.843610 0.174520 0.175968 0.113 Uiso 0.58(3) 1 calc R U P A 1
C6 C 0.9993(13) 0.2080(7) 0.2669(9) 0.076(3) Uani 0.58(3) 1 d . U P A 1
H6 H 1.037234 0.168605 0.263820 0.091 Uiso 0.58(3) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I001 Cu00 2.6730(4) . ?
I001 Cu00 2.7087(4) 3_766 ?
Cu00 P003 2.2925(7) . ?
Cu00 P004 2.2781(8) . ?
P003 C006 1.833(3) . ?
P003 C007 1.828(3) . ?
P003 C009 1.844(3) . ?
P004 C00B 1.834(3) . ?
P004 C00K 1.835(3) . ?
P004 C00L 1.822(3) . ?
O005 C00C 1.389(4) . ?
O005 C00F 1.398(4) . ?
C006 C008 1.382(4) . ?
C006 C00H 1.387(4) . ?
C007 C00A 1.395(4) . ?
C007 C00D 1.374(4) . ?
C008 H008 0.9300 . ?
C008 C00I 1.380(4) . ?
C009 C00E 1.394(4) . ?
C009 C00F 1.385(4) . ?
C00A H00A 0.9300 . ?
C00A C00M 1.373(5) . ?
C00B C00C 1.392(4) . ?
C00B C00G 1.400(4) . ?
C00C C00O 1.378(4) . ?
C00D H00D 0.9300 . ?
C00D C00U 1.386(5) . ?
C00E H00E 0.9300 . ?
C00E C00P 1.386(5) . ?
C00F C00Q 1.386(4) . ?
C00G H00G 0.9300 . ?
C00G C00N 1.379(5) . ?
C00H H00H 0.9300 . ?
C00H C00Y 1.387(5) . ?
C00I H00I 0.9300 . ?
C00I C00T 1.368(5) . ?
C00J H00J 0.9300 . ?
C00J C00L 1.380(5) . ?
C00J C010 1.391(5) . ?
C00K C00W 1.382(6) . ?
C00K C00X 1.388(5) . ?
C00L C0 1.527(18) . ?
C00L C4 1.311(12) . ?
C00M H00M 0.9300 . ?
C00M C00S 1.376(6) . ?
C00N H00N 0.9300 . ?
C00N C00R 1.363(6) . ?
C00O H00O 0.9300 . ?
C00O C00R 1.375(5) . ?
C00P H00P 0.9300 . ?
C00P C00V 1.364(6) . ?
C00Q H00Q 0.9300 . ?
C00Q C00V 1.384(6) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C00U 1.377(6) . ?
C00T H00T 0.9300 . ?
C00T C00Y 1.370(5) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00W C012 1.390(6) . ?
C00X H00X 0.9300 . ?
C00X C00Z 1.411(6) . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C00Z C011 1.333(8) . ?
C010 H01A 0.9300 . ?
C010 H010 0.9300 . ?
C010 C3 1.61(3) . ?
C010 C6 1.271(14) . ?
C011 H011 0.9300 . ?
C011 C012 1.364(8) . ?
C012 H012 0.9300 . ?
C0 H0 0.9300 . ?
C0 C1 1.35(2) . ?
C3 H3 0.9300 . ?
C3 C1 1.30(2) . ?
C1 H1 0.9300 . ?
C2 O1 1.205(2) . ?
C2 O2 1.206(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.386(17) . ?
C5 H5 0.9300 . ?
C5 C6 1.384(17) . ?
C6 H6 0.9300 . ?

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
Cu00 I001 Cu00 82.107(12) . 3_766 ?
I001 Cu00 I001 97.894(13) . 3_766 ?
P003 Cu00 I001 109.03(2) . . ?
P003 Cu00 I001 105.51(2) . 3_766 ?
P004 Cu00 I001 118.05(2) . 3_766 ?
P004 Cu00 I001 113.48(2) . . ?
P004 Cu00 P003 111.72(3) . . ?
C006 P003 Cu00 112.63(9) . . ?
C006 P003 C009 103.30(12) . . ?
C007 P003 Cu00 115.92(8) . . ?
C007 P003 C006 103.71(12) . . ?
C007 P003 C009 100.96(13) . . ?
C009 P003 Cu00 118.40(9) . . ?
C00B P004 Cu00 111.41(10) . . ?
C00B P004 C00K 100.79(14) . . ?
C00K P004 Cu00 120.57(11) . . ?
C00L P004 Cu00 115.83(10) . . ?
C00L P004 C00B 103.81(14) . . ?
C00L P004 C00K 102.18(16) . . ?
C00C O005 C00F 116.4(2) . . ?
C008 C006 P003 123.8(2) . . ?
C008 C006 C00H 118.6(3) . . ?
C00H C006 P003 117.5(2) . . ?
C00A C007 P003 117.8(2) . . ?
C00D C007 P003 123.6(2) . . ?
C00D C007 C00A 118.6(3) . . ?
C006 C008 H008 119.8 . . ?
C00I C008 C006 120.5(3) . . ?
C00I C008 H008 119.8 . . ?
C00E C009 P003 122.7(2) . . ?
C00F C009 P003 120.2(2) . . ?
C00F C009 C00E 117.1(3) . . ?
C007 C00A H00A 119.6 . . ?
C00M C00A C007 120.7(3) . . ?
C00M C00A H00A 119.6 . . ?
C00C C00B P004 118.4(2) . . ?
C00C C00B C00G 117.2(3) . . ?
C00G C00B P004 124.2(3) . . ?
O005 C00C C00B 115.0(3) . . ?
C00O C00C O005 123.1(3) . . ?
C00O C00C C00B 121.8(3) . . ?
C007 C00D H00D 119.7 . . ?
C007 C00D C00U 120.6(3) . . ?
C00U C00D H00D 119.7 . . ?
C009 C00E H00E 119.5 . . ?
C00P C00E C009 121.1(3) . . ?
C00P C00E H00E 119.5 . . ?
C009 C00F O005 119.5(2) . . ?
C009 C00F C00Q 122.2(3) . . ?
C00Q C00F O005 118.2(3) . . ?
C00B C00G H00G 119.6 . . ?
C00N C00G C00B 120.8(4) . . ?
C00N C00G H00G 119.6 . . ?
C006 C00H H00H 119.9 . . ?
C00Y C00H C006 120.2(3) . . ?
C00Y C00H H00H 119.9 . . ?
C008 C00I H00I 119.6 . . ?
C00T C00I C008 120.8(3) . . ?
C00T C00I H00I 119.6 . . ?
C00L C00J H00J 120.1 . . ?
C00L C00J C010 119.7(4) . . ?
C010 C00J H00J 120.1 . . ?
C00W C00K P004 118.1(3) . . ?
C00W C00K C00X 119.3(4) . . ?
C00X C00K P004 122.5(3) . . ?
C00J C00L P004 117.7(3) . . ?
C00J C00L C0 119.4(7) . . ?
C0 C00L P004 121.6(7) . . ?
C4 C00L P004 123.3(6) . . ?
C4 C00L C00J 117.3(6) . . ?
C00A C00M H00M 120.0 . . ?
C00A C00M C00S 120.1(3) . . ?
C00S C00M H00M 120.0 . . ?
C00G C00N H00N 119.8 . . ?
C00R C00N C00G 120.3(3) . . ?
C00R C00N H00N 119.8 . . ?
C00C C00O H00O 120.4 . . ?
C00R C00O C00C 119.2(3) . . ?
C00R C00O H00O 120.4 . . ?
C00E C00P H00P 119.8 . . ?
C00V C00P C00E 120.4(3) . . ?
C00V C00P H00P 119.8 . . ?
C00F C00Q H00Q 120.5 . . ?
C00V C00Q C00F 119.0(4) . . ?
C00V C00Q H00Q 120.5 . . ?
C00N C00R C00O 120.7(3) . . ?
C00N C00R H00R 119.7 . . ?
C00O C00R H00R 119.7 . . ?
C00M C00S H00S 120.1 . . ?
C00M C00S C00U 119.9(3) . . ?
C00U C00S H00S 120.1 . . ?
C00I C00T H00T 120.3 . . ?
C00I C00T C00Y 119.4(3) . . ?
C00Y C00T H00T 120.3 . . ?
C00D C00U H00U 120.0 . . ?
C00S C00U C00D 120.0(4) . . ?
C00S C00U H00U 120.0 . . ?
C00P C00V C00Q 120.2(3) . . ?
C00P C00V H00V 119.9 . . ?
C00Q C00V H00V 119.9 . . ?
C00K C00W H00W 119.9 . . ?
C00K C00W C012 120.2(4) . . ?
C012 C00W H00W 119.9 . . ?
C00K C00X H00X 120.3 . . ?
C00K C00X C00Z 119.4(5) . . ?
C00Z C00X H00X 120.3 . . ?
C00H C00Y H00Y 119.7 . . ?
C00T C00Y C00H 120.6(3) . . ?
C00T C00Y H00Y 119.7 . . ?
C00X C00Z H00Z 120.3 . . ?
C011 C00Z C00X 119.4(4) . . ?
C011 C00Z H00Z 120.3 . . ?
C00J C010 H01A 122.2 . . ?
C00J C010 H010 118.7 . . ?
C00J C010 C3 115.7(8) . . ?
C3 C010 H01A 122.2 . . ?
C6 C010 C00J 122.5(7) . . ?
C6 C010 H010 118.7 . . ?
C00Z C011 H011 118.7 . . ?
C00Z C011 C012 122.6(5) . . ?
C012 C011 H011 118.7 . . ?
C00W C012 H012 120.5 . . ?
C011 C012 C00W 119.0(5) . . ?
C011 C012 H012 120.5 . . ?
C00L C0 H0 119.7 . . ?
C1 C0 C00L 120.5(13) . . ?
C1 C0 H0 119.7 . . ?
C010 C3 H3 119.1 . . ?
C1 C3 C010 121.8(16) . . ?
C1 C3 H3 119.1 . . ?
C0 C1 H1 119.6 . . ?
C3 C1 C0 120.8(17) . . ?
C3 C1 H1 119.6 . . ?
O1 C2 O2 165.0(16) . . ?
C00L C4 H4 119.3 . . ?
C00L C4 C5 121.5(10) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(10) . . ?
C6 C5 H5 120.0 . . ?
C010 C6 C5 118.1(10) . . ?
C010 C6 H6 121.0 . . ?
C5 C6 H6 121.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu00 P003 C006 C008 141.0(2) . . . . ?
Cu00 P003 C006 C00H -37.3(3) . . . . ?
Cu00 P003 C007 C00A -58.0(2) . . . . ?
Cu00 P003 C007 C00D 122.7(2) . . . . ?
Cu00 P003 C009 C00E 142.8(2) . . . . ?
Cu00 P003 C009 C00F -34.7(3) . . . . ?
Cu00 P004 C00B C00C -52.1(2) . . . . ?
Cu00 P004 C00B C00G 122.9(2) . . . . ?
Cu00 P004 C00K C00W -30.3(3) . . . . ?
Cu00 P004 C00K C00X 152.4(2) . . . . ?
Cu00 P004 C00L C00J -54.0(3) . . . . ?
Cu00 P004 C00L C0 113.0(9) . . . . ?
Cu00 P004 C00L C4 141.6(12) . . . . ?
P003 C006 C008 C00I -177.5(3) . . . . ?
P003 C006 C00H C00Y 178.7(3) . . . . ?
P003 C007 C00A C00M -177.7(3) . . . . ?
P003 C007 C00D C00U 178.7(3) . . . . ?
P003 C009 C00E C00P -177.0(2) . . . . ?
P003 C009 C00F O005 -1.5(4) . . . . ?
P003 C009 C00F C00Q 175.8(3) . . . . ?
P004 C00B C00C O005 -4.9(3) . . . . ?
P004 C00B C00C C00O 177.1(2) . . . . ?
P004 C00B C00G C00N -175.5(2) . . . . ?
P004 C00K C00W C012 -176.8(3) . . . . ?
P004 C00K C00X C00Z 177.7(3) . . . . ?
P004 C00L C0 C1 -179.7(10) . . . . ?
P004 C00L C4 C5 173.0(8) . . . . ?
O005 C00C C00O C00R -179.9(3) . . . . ?
O005 C00F C00Q C00V 179.1(3) . . . . ?
C006 P003 C007 C00A 178.0(2) . . . . ?
C006 P003 C007 C00D -1.3(3) . . . . ?
C006 P003 C009 C00E -91.9(2) . . . . ?
C006 P003 C009 C00F 90.6(2) . . . . ?
C006 C008 C00I C00T -0.9(5) . . . . ?
C006 C00H C00Y C00T -1.3(6) . . . . ?
C007 P003 C006 C008 -92.9(3) . . . . ?
C007 P003 C006 C00H 88.8(3) . . . . ?
C007 P003 C009 C00E 15.2(3) . . . . ?
C007 P003 C009 C00F -162.4(2) . . . . ?
C007 C00A C00M C00S -1.5(5) . . . . ?
C007 C00D C00U C00S -0.5(6) . . . . ?
C008 C006 C00H C00Y 0.3(5) . . . . ?
C008 C00I C00T C00Y -0.1(6) . . . . ?
C009 P003 C006 C008 12.1(3) . . . . ?
C009 P003 C006 C00H -166.2(2) . . . . ?
C009 P003 C007 C00A 71.2(2) . . . . ?
C009 P003 C007 C00D -108.1(3) . . . . ?
C009 C00E C00P C00V 0.6(5) . . . . ?
C009 C00F C00Q C00V 1.8(5) . . . . ?
C00A C007 C00D C00U -0.6(5) . . . . ?
C00A C00M C00S C00U 0.4(6) . . . . ?
C00B P004 C00K C00W 92.6(3) . . . . ?
C00B P004 C00K C00X -84.6(3) . . . . ?
C00B P004 C00L C00J -176.4(3) . . . . ?
C00B P004 C00L C0 -9.5(9) . . . . ?
C00B P004 C00L C4 19.2(12) . . . . ?
C00B C00C C00O C00R -2.0(5) . . . . ?
C00B C00G C00N C00R -0.5(5) . . . . ?
C00C O005 C00F C009 -84.9(3) . . . . ?
C00C O005 C00F C00Q 97.6(3) . . . . ?
C00C C00B C00G C00N -0.4(4) . . . . ?
C00C C00O C00R C00N 1.0(6) . . . . ?
C00D C007 C00A C00M 1.7(4) . . . . ?
C00E C009 C00F O005 -179.2(2) . . . . ?
C00E C009 C00F C00Q -1.8(4) . . . . ?
C00E C00P C00V C00Q -0.7(5) . . . . ?
C00F O005 C00C C00B 148.0(3) . . . . ?
C00F O005 C00C C00O -34.0(4) . . . . ?
C00F C009 C00E C00P 0.6(4) . . . . ?
C00F C00Q C00V C00P -0.4(6) . . . . ?
C00G C00B C00C O005 179.8(2) . . . . ?
C00G C00B C00C C00O 1.7(4) . . . . ?
C00G C00N C00R C00O 0.3(6) . . . . ?
C00H C006 C008 C00I 0.8(5) . . . . ?
C00I C00T C00Y C00H 1.2(6) . . . . ?
C00J C00L C0 C1 -12.9(16) . . . . ?
C00J C00L C4 C5 8.5(16) . . . . ?
C00J C010 C3 C1 4(2) . . . . ?
C00J C010 C6 C5 -6.9(14) . . . . ?
C00K P004 C00B C00C 178.8(2) . . . . ?
C00K P004 C00B C00G -6.2(3) . . . . ?
C00K P004 C00L C00J 79.1(3) . . . . ?
C00K P004 C00L C0 -114.0(9) . . . . ?
C00K P004 C00L C4 -85.3(12) . . . . ?
C00K C00W C012 C011 -1.1(6) . . . . ?
C00K C00X C00Z C011 -1.0(6) . . . . ?
C00L P004 C00B C00C 73.2(3) . . . . ?
C00L P004 C00B C00G -111.8(3) . . . . ?
C00L P004 C00K C00W -160.5(3) . . . . ?
C00L P004 C00K C00X 22.2(3) . . . . ?
C00L C00J C010 C3 -13.0(12) . . . . ?
C00L C00J C010 C6 9.3(11) . . . . ?
C00L C0 C1 C3 3(2) . . . . ?
C00L C4 C5 C6 -6.4(19) . . . . ?
C00M C00S C00U C00D 0.6(6) . . . . ?
C00W C00K C00X C00Z 0.4(5) . . . . ?
C00X C00K C00W C012 0.6(5) . . . . ?
C00X C00Z C011 C012 0.5(7) . . . . ?
C00Z C011 C012 C00W 0.5(7) . . . . ?
C010 C00J C00L P004 -175.1(3) . . . . ?
C010 C00J C00L C0 17.7(11) . . . . ?
C010 C00J C00L C4 -9.7(12) . . . . ?
C010 C3 C1 C0 1(3) . . . . ?
C4 C5 C6 C010 5.3(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.444
_oxdiff_exptl_absorpt_empirical_full_min 0.719
