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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2416432'
loop_
_audit_author_name
_audit_author_address
'C H O P Cu Br'
;NEU
China
;
_audit_update_record             
;
2025-03-05 deposited with the CCDC.	2025-03-24 downloaded from the CCDC.
;
_audit_creation_date             2025-02-28
_audit_creation_method           
;
Olex2 1.3-alpha
(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         'Br3 Cu, 2(C21 H22 P), H2 O'
_chemical_formula_sum            'C42 H46 Br3 Cu O P2'
_chemical_formula_weight         932.00
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   10.1684(3)
_cell_length_b                   23.2010(6)
_cell_length_c                   17.4735(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.108(3)
_cell_angle_gamma                90
_cell_volume                     3979.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14299
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_shelx_estimated_absorpt_T_max   0.499
_shelx_estimated_absorpt_T_min   0.473
_exptl_absorpt_coefficient_mu    3.673
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18194
_diffrn_reflns_point_group_measured_fraction_full 0.912
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.131
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       HyPix
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_Friedel_coverage         0.821
_reflns_Friedel_fraction_full    0.824
_reflns_Friedel_fraction_max     0.824
_reflns_number_gt                6063
_reflns_number_total             6397
_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 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.591
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details 
;
 Flack x determined using 2528 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         6397
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.172
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0820P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1208
_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. Restrained distances
 O1W-H1Wb = H1Wb-H1Wa
 0.85 with sigma of 0.02
 O1W-H1Wa
 1.388 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C00D \\sim C00L \\sim C00B: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.001 within 2A
C00V \\sim C00Y \\sim C00Q: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.001 within 2A
4.a Riding coordinates:
 O1W(H1Wa,H1Wb)
4.b Ternary CH refined with riding coordinates:
 C00H(H00t), C00O(H00O)
4.c Aromatic/amide H refined with riding coordinates:
 C007(H007), C00C(H00h), C00D(H00D), C00F(H00r), C00I(H00I), C00K(H00K),
 C00L(H00L), C00M(H00M), C00N(H00v), C00P(H00z), C00Q(H00Q), C00S(H00S),
 C00U(H00U), C00W(H00W), C00X(H00X), C00Y(H00Y), C010(H010), C011(H011),
 C012(H012), C013(H013), C014(H014), C015(H015), C016(H016), C017(H017),
 C018(H018), C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D)
4.d Idealised Me refined as rotating group:
 C009(H00a,H00b,H00c), C00E(H00j,H00n,H00p), C00G(H00e,H00f,H00g), C00T(H00,H,
 Ha)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 1.16180(8) 0.65329(3) 0.49806(5) 0.0256(2) Uani 1 1 d . . . . .
Br3 Br 0.85378(9) 0.53774(4) 0.50245(5) 0.0317(2) Uani 1 1 d . . . . .
Br2 Br 0.81278(9) 0.71104(4) 0.55443(6) 0.0354(3) Uani 1 1 d . . . . .
Cu Cu 0.94306(12) 0.63533(5) 0.51786(7) 0.0310(3) Uani 1 1 d . . . . .
P2 P 0.57309(18) 0.42186(8) 0.72449(11) 0.0105(4) Uani 1 1 d . . . . .
P1 P 0.15609(18) 0.36690(8) 0.30181(11) 0.0110(4) Uani 1 1 d . . . . .
C007 C 0.2826(8) 0.3021(3) 0.2088(5) 0.0131(15) Uani 1 1 d . . . . .
H007 H 0.219646 0.318036 0.165624 0.016 Uiso 1 1 calc R U . . .
C008 C 0.6116(7) 0.3925(3) 0.6380(4) 0.0100(14) Uani 1 1 d . . . . .
C009 C 0.8325(8) 0.3978(4) 0.8096(5) 0.0202(17) Uani 1 1 d . . . . .
H00A H 0.891985 0.384370 0.858431 0.030 Uiso 1 1 calc R U . . .
H00B H 0.848446 0.438110 0.803253 0.030 Uiso 1 1 calc R U . . .
H00C H 0.850234 0.376703 0.766103 0.030 Uiso 1 1 calc R U . . .
C00A C 0.2851(7) 0.3189(3) 0.2852(5) 0.0136(15) Uani 1 1 d . . . . .
C00B C 0.3953(8) 0.4092(3) 0.7173(5) 0.0148(13) Uani 1 1 d . U . . .
C00C C 0.3643(8) 0.4351(4) 0.3890(5) 0.0188(17) Uani 1 1 d . . . . .
H00H H 0.422825 0.413574 0.367263 0.023 Uiso 1 1 calc R U . . .
C00D C 0.3493(8) 0.4037(3) 0.7860(5) 0.0162(12) Uani 1 1 d . U . . .
H00D H 0.411104 0.403366 0.835660 0.019 Uiso 1 1 calc R U . . .
C00E C -0.0394(9) 0.4435(4) 0.2226(5) 0.0218(18) Uani 1 1 d . . . . .
H00J H -0.002884 0.476673 0.253755 0.033 Uiso 1 1 calc R U . . .
H00N H -0.094268 0.421722 0.249359 0.033 Uiso 1 1 calc R U . . .
H00P H -0.094444 0.455743 0.171818 0.033 Uiso 1 1 calc R U . . .
C00F C 0.3779(8) 0.2955(3) 0.3504(5) 0.0180(17) Uani 1 1 d . . . . .
H00R H 0.378329 0.307100 0.401445 0.022 Uiso 1 1 calc R U . . .
C00G C 0.6526(9) 0.3243(4) 0.8168(5) 0.0216(18) Uani 1 1 d . . . . .
H00E H 0.557022 0.319459 0.811829 0.032 Uiso 1 1 calc R U . . .
H00F H 0.703650 0.309403 0.867004 0.032 Uiso 1 1 calc R U . . .
H00G H 0.677257 0.303730 0.774839 0.032 Uiso 1 1 calc R U . . .
C00H C 0.0761(8) 0.4063(3) 0.2112(4) 0.0149(16) Uani 1 1 d . . . . .
H00T H 0.038410 0.378113 0.169459 0.018 Uiso 1 1 calc R U . . .
C00I C 0.5592(8) 0.3379(3) 0.6113(5) 0.0164(16) Uani 1 1 d . . . . .
H00I H 0.496319 0.320063 0.633782 0.020 Uiso 1 1 calc R U . . .
C00J C 0.2289(8) 0.4189(3) 0.3764(4) 0.0139(16) Uani 1 1 d . . . . .
C00K C 0.7041(8) 0.4189(4) 0.6034(5) 0.0177(17) Uani 1 1 d . . . . .
H00K H 0.739896 0.454837 0.621290 0.021 Uiso 1 1 calc R U . . .
C00L C 0.2119(8) 0.3989(3) 0.7791(5) 0.0183(13) Uani 1 1 d . U . . .
H00L H 0.181135 0.394622 0.824406 0.022 Uiso 1 1 calc R U . . .
C00M C 0.1196(8) 0.4004(4) 0.7062(6) 0.0246(19) Uani 1 1 d . . . . .
H00M H 0.026962 0.397731 0.702586 0.029 Uiso 1 1 calc R U . . .
C00N C 0.1421(8) 0.4502(4) 0.4118(5) 0.0178(16) Uani 1 1 d . . . . .
H00V H 0.052256 0.438651 0.405209 0.021 Uiso 1 1 calc R U . . .
C00O C 0.6847(8) 0.3887(3) 0.8113(4) 0.0146(16) Uani 1 1 d . . . . .
H00O H 0.670662 0.408040 0.858394 0.017 Uiso 1 1 calc R U . . .
C00P C 0.0531(9) 0.3088(4) 0.4119(6) 0.0249(19) Uani 1 1 d . . . . .
H00Z H 0.124356 0.325167 0.450268 0.030 Uiso 1 1 calc R U . . .
C00Q C 0.5468(9) 0.5316(3) 0.6621(5) 0.0194(13) Uani 1 1 d . U . . .
H00Q H 0.507524 0.513881 0.613758 0.023 Uiso 1 1 calc R U . . .
O1W O 0.5635(8) 0.6131(4) 0.4772(4) 0.0434(19) Uani 1 1 d D . . . .
H1WA H 0.614678 0.646370 0.465182 0.11(6) Uiso 1 1 d DR . . . .
H1WB H 0.630238 0.592460 0.494833 0.09(6) Uiso 1 1 d DR . . . .
C00S C 0.3013(8) 0.4107(3) 0.6428(5) 0.0191(17) Uani 1 1 d . . . . .
H00S H 0.331317 0.414872 0.597196 0.023 Uiso 1 1 calc R U . . .
C00T C 0.1843(8) 0.4421(3) 0.1852(5) 0.0196(17) Uani 1 1 d . . . . .
H00 H 0.224864 0.469117 0.226170 0.029 Uiso 1 1 calc R U . . .
H H 0.142110 0.462624 0.137373 0.029 Uiso 1 1 calc R U . . .
HA H 0.253392 0.416953 0.175769 0.029 Uiso 1 1 calc R U . . .
C00U C 0.6620(8) 0.5855(3) 0.8054(5) 0.0198(17) Uani 1 1 d . . . . .
H00U H 0.701427 0.603602 0.853402 0.024 Uiso 1 1 calc R U . . .
C00V C 0.5981(8) 0.4978(3) 0.7291(5) 0.0161(12) Uani 1 1 d . U . . .
C00W C 0.5535(10) 0.5916(4) 0.6663(6) 0.0279(19) Uani 1 1 d . . . . .
H00W H 0.520158 0.613562 0.620912 0.033 Uiso 1 1 calc R U . . .
C00X C 0.1637(8) 0.4060(4) 0.6375(5) 0.0224(18) Uani 1 1 d . . . . .
H00X H 0.100785 0.406571 0.588204 0.027 Uiso 1 1 calc R U . . .
C00Y C 0.6558(8) 0.5256(4) 0.8018(5) 0.0171(13) Uani 1 1 d . U . . .
H00Y H 0.689826 0.503904 0.847424 0.021 Uiso 1 1 calc R U . . .
C00Z C 0.0335(7) 0.3235(3) 0.3331(5) 0.0167(16) Uani 1 1 d . . . . .
C010 C 0.4120(9) 0.4840(4) 0.4345(5) 0.0225(18) Uani 1 1 d . . . . .
H010 H 0.502676 0.494967 0.443500 0.027 Uiso 1 1 calc R U . . .
C011 C 0.6100(9) 0.6184(4) 0.7383(6) 0.0237(18) Uani 1 1 d . . . . .
H011 H 0.612925 0.658457 0.741461 0.028 Uiso 1 1 calc R U . . .
C012 C 0.6019(9) 0.3108(4) 0.5511(5) 0.0213(18) Uani 1 1 d . . . . .
H012 H 0.568805 0.274414 0.533900 0.026 Uiso 1 1 calc R U . . .
C013 C 0.4710(8) 0.2542(3) 0.3385(6) 0.0227(18) Uani 1 1 d . . . . .
H013 H 0.533096 0.237673 0.381597 0.027 Uiso 1 1 calc R U . . .
C014 C -0.0743(8) 0.2991(4) 0.2752(6) 0.0235(19) Uani 1 1 d . . . . .
H014 H -0.087771 0.308578 0.222021 0.028 Uiso 1 1 calc R U . . .
C015 C 0.3759(9) 0.2611(4) 0.1975(5) 0.0230(19) Uani 1 1 d . . . . .
H015 H 0.374875 0.248966 0.146643 0.028 Uiso 1 1 calc R U . . .
C016 C 0.4699(8) 0.2384(3) 0.2625(6) 0.024(2) Uani 1 1 d . . . . .
H016 H 0.533771 0.211937 0.254664 0.029 Uiso 1 1 calc R U . . .
C017 C 0.6927(9) 0.3376(4) 0.5168(5) 0.0234(19) Uani 1 1 d . . . . .
H017 H 0.720473 0.319229 0.476321 0.028 Uiso 1 1 calc R U . . .
C018 C -0.1413(10) 0.2465(4) 0.3782(7) 0.036(2) Uani 1 1 d . . . . .
H018 H -0.200973 0.221501 0.393710 0.044 Uiso 1 1 calc R U . . .
C019 C 0.1919(10) 0.4986(4) 0.4568(5) 0.0241(19) Uani 1 1 d . . . . .
H019 H 0.135283 0.519496 0.480681 0.029 Uiso 1 1 calc R U . . .
C01A C -0.1611(9) 0.2604(4) 0.2989(7) 0.033(2) Uani 1 1 d . . . . .
H01A H -0.232787 0.243853 0.261117 0.039 Uiso 1 1 calc R U . . .
C01B C 0.7432(9) 0.3918(4) 0.5420(5) 0.0222(18) Uani 1 1 d . . . . .
H01B H 0.803286 0.409978 0.517835 0.027 Uiso 1 1 calc R U . . .
C01C C 0.3247(9) 0.5159(4) 0.4661(5) 0.0237(19) Uani 1 1 d . . . . .
H01C H 0.355719 0.549522 0.494025 0.028 Uiso 1 1 calc R U . . .
C01D C -0.0335(10) 0.2697(4) 0.4337(6) 0.033(2) Uani 1 1 d . . . . .
H01D H -0.018365 0.259140 0.486604 0.039 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Cu 2.3752(15) . ?
Br3 Cu 2.4281(14) . ?
Br2 Cu 2.3854(16) . ?
P2 C008 1.792(7) . ?
P2 C00B 1.804(8) . ?
P2 C00O 1.811(8) . ?
P2 C00V 1.780(8) . ?
P1 C00A 1.801(8) . ?
P1 C00H 1.825(7) . ?
P1 C00J 1.789(8) . ?
P1 C00Z 1.795(8) . ?
C007 H007 0.9300 . ?
C007 C00A 1.384(12) . ?
C007 C015 1.394(12) . ?
C008 C00I 1.405(11) . ?
C008 C00K 1.388(11) . ?
C009 H00A 0.9600 . ?
C009 H00B 0.9600 . ?
C009 H00C 0.9600 . ?
C009 C00O 1.526(11) . ?
C00A C00F 1.387(11) . ?
C00B C00D 1.403(12) . ?
C00B C00S 1.399(12) . ?
C00C H00H 0.9300 . ?
C00C C00J 1.389(11) . ?
C00C C010 1.398(11) . ?
C00D H00D 0.9300 . ?
C00D C00L 1.375(12) . ?
C00E H00J 0.9600 . ?
C00E H00N 0.9600 . ?
C00E H00P 0.9600 . ?
C00E C00H 1.513(11) . ?
C00F H00R 0.9300 . ?
C00F C013 1.400(12) . ?
C00G H00E 0.9600 . ?
C00G H00F 0.9600 . ?
C00G H00G 0.9600 . ?
C00G C00O 1.539(11) . ?
C00H H00T 0.9800 . ?
C00H C00T 1.539(12) . ?
C00I H00I 0.9300 . ?
C00I C012 1.389(12) . ?
C00J C00N 1.405(11) . ?
C00K H00K 0.9300 . ?
C00K C01B 1.388(12) . ?
C00L H00L 0.9300 . ?
C00L C00M 1.371(13) . ?
C00M H00M 0.9300 . ?
C00M C00X 1.392(13) . ?
C00N H00V 0.9300 . ?
C00N C019 1.389(12) . ?
C00O H00O 0.9800 . ?
C00P H00Z 0.9300 . ?
C00P C00Z 1.382(12) . ?
C00P C01D 1.385(13) . ?
C00Q H00Q 0.9300 . ?
C00Q C00V 1.393(12) . ?
C00Q C00W 1.394(12) . ?
O1W H1WA 0.9831 . ?
O1W H1WB 0.8221 . ?
C00S H00S 0.9300 . ?
C00S C00X 1.382(12) . ?
C00T H00 0.9600 . ?
C00T H 0.9600 . ?
C00T HA 0.9600 . ?
C00U H00U 0.9300 . ?
C00U C00Y 1.392(12) . ?
C00U C011 1.384(13) . ?
C00V C00Y 1.409(11) . ?
C00W H00W 0.9300 . ?
C00W C011 1.387(14) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Z C014 1.402(12) . ?
C010 H010 0.9300 . ?
C010 C01C 1.377(13) . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C012 C017 1.373(13) . ?
C013 H013 0.9300 . ?
C013 C016 1.374(14) . ?
C014 H014 0.9300 . ?
C014 C01A 1.394(13) . ?
C015 H015 0.9300 . ?
C015 C016 1.384(13) . ?
C016 H016 0.9300 . ?
C017 H017 0.9300 . ?
C017 C01B 1.386(12) . ?
C018 H018 0.9300 . ?
C018 C01A 1.386(16) . ?
C018 C01D 1.370(15) . ?
C019 H019 0.9300 . ?
C019 C01C 1.377(13) . ?
C01A H01A 0.9300 . ?
C01B H01B 0.9300 . ?
C01C H01C 0.9300 . ?
C01D H01D 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
Br1 Cu Br3 119.00(6) . . ?
Br1 Cu Br2 121.09(5) . . ?
Br2 Cu Br3 119.91(6) . . ?
C008 P2 C00B 108.3(4) . . ?
C008 P2 C00O 108.5(4) . . ?
C00B P2 C00O 112.8(4) . . ?
C00V P2 C008 110.8(4) . . ?
C00V P2 C00B 107.1(4) . . ?
C00V P2 C00O 109.3(4) . . ?
C00A P1 C00H 110.4(4) . . ?
C00J P1 C00A 110.8(4) . . ?
C00J P1 C00H 107.5(4) . . ?
C00J P1 C00Z 110.2(4) . . ?
C00Z P1 C00A 107.1(4) . . ?
C00Z P1 C00H 110.9(4) . . ?
C00A C007 H007 120.4 . . ?
C00A C007 C015 119.1(7) . . ?
C015 C007 H007 120.4 . . ?
C00I C008 P2 118.4(6) . . ?
C00K C008 P2 121.4(6) . . ?
C00K C008 C00I 119.7(7) . . ?
H00A C009 H00B 109.5 . . ?
H00A C009 H00C 109.5 . . ?
H00B C009 H00C 109.5 . . ?
C00O C009 H00A 109.5 . . ?
C00O C009 H00B 109.5 . . ?
C00O C009 H00C 109.5 . . ?
C007 C00A P1 119.9(6) . . ?
C007 C00A C00F 121.3(7) . . ?
C00F C00A P1 118.6(6) . . ?
C00D C00B P2 120.4(6) . . ?
C00S C00B P2 119.3(6) . . ?
C00S C00B C00D 119.9(7) . . ?
C00J C00C H00H 120.3 . . ?
C00J C00C C010 119.5(8) . . ?
C010 C00C H00H 120.3 . . ?
C00B C00D H00D 120.3 . . ?
C00L C00D C00B 119.3(7) . . ?
C00L C00D H00D 120.3 . . ?
H00J C00E H00N 109.5 . . ?
H00J C00E H00P 109.5 . . ?
H00N C00E H00P 109.5 . . ?
C00H C00E H00J 109.5 . . ?
C00H C00E H00N 109.5 . . ?
C00H C00E H00P 109.5 . . ?
C00A C00F H00R 120.4 . . ?
C00A C00F C013 119.2(8) . . ?
C013 C00F H00R 120.4 . . ?
H00E C00G H00F 109.5 . . ?
H00E C00G H00G 109.5 . . ?
H00F C00G H00G 109.5 . . ?
C00O C00G H00E 109.5 . . ?
C00O C00G H00F 109.5 . . ?
C00O C00G H00G 109.5 . . ?
P1 C00H H00T 108.2 . . ?
C00E C00H P1 111.0(6) . . ?
C00E C00H H00T 108.2 . . ?
C00E C00H C00T 111.7(7) . . ?
C00T C00H P1 109.6(5) . . ?
C00T C00H H00T 108.2 . . ?
C008 C00I H00I 120.2 . . ?
C012 C00I C008 119.5(8) . . ?
C012 C00I H00I 120.2 . . ?
C00C C00J P1 120.2(6) . . ?
C00C C00J C00N 120.1(7) . . ?
C00N C00J P1 118.8(6) . . ?
C008 C00K H00K 120.0 . . ?
C008 C00K C01B 120.0(8) . . ?
C01B C00K H00K 120.0 . . ?
C00D C00L H00L 119.6 . . ?
C00M C00L C00D 120.9(8) . . ?
C00M C00L H00L 119.6 . . ?
C00L C00M H00M 119.8 . . ?
C00L C00M C00X 120.4(7) . . ?
C00X C00M H00M 119.8 . . ?
C00J C00N H00V 120.3 . . ?
C019 C00N C00J 119.3(8) . . ?
C019 C00N H00V 120.3 . . ?
P2 C00O H00O 108.2 . . ?
C009 C00O P2 109.3(5) . . ?
C009 C00O C00G 111.2(6) . . ?
C009 C00O H00O 108.2 . . ?
C00G C00O P2 111.6(5) . . ?
C00G C00O H00O 108.2 . . ?
C00Z C00P H00Z 120.0 . . ?
C00Z C00P C01D 119.9(9) . . ?
C01D C00P H00Z 120.0 . . ?
C00V C00Q H00Q 119.5 . . ?
C00V C00Q C00W 120.9(8) . . ?
C00W C00Q H00Q 119.5 . . ?
H1WA O1W H1WB 96.1 . . ?
C00B C00S H00S 120.2 . . ?
C00X C00S C00B 119.6(8) . . ?
C00X C00S H00S 120.2 . . ?
C00H C00T H00 109.5 . . ?
C00H C00T H 109.5 . . ?
C00H C00T HA 109.5 . . ?
H00 C00T H 109.5 . . ?
H00 C00T HA 109.5 . . ?
H C00T HA 109.5 . . ?
C00Y C00U H00U 119.7 . . ?
C011 C00U H00U 119.7 . . ?
C011 C00U C00Y 120.7(8) . . ?
C00Q C00V P2 120.1(6) . . ?
C00Q C00V C00Y 118.5(7) . . ?
C00Y C00V P2 121.0(6) . . ?
C00Q C00W H00W 120.0 . . ?
C011 C00W C00Q 120.0(8) . . ?
C011 C00W H00W 120.0 . . ?
C00M C00X H00X 120.1 . . ?
C00S C00X C00M 119.8(8) . . ?
C00S C00X H00X 120.1 . . ?
C00U C00Y C00V 120.1(8) . . ?
C00U C00Y H00Y 120.0 . . ?
C00V C00Y H00Y 120.0 . . ?
C00P C00Z P1 120.7(6) . . ?
C00P C00Z C014 120.1(8) . . ?
C014 C00Z P1 118.8(7) . . ?
C00C C010 H010 120.0 . . ?
C01C C010 C00C 120.0(8) . . ?
C01C C010 H010 120.0 . . ?
C00U C011 C00W 119.8(8) . . ?
C00U C011 H011 120.1 . . ?
C00W C011 H011 120.1 . . ?
C00I C012 H012 119.8 . . ?
C017 C012 C00I 120.3(8) . . ?
C017 C012 H012 119.8 . . ?
C00F C013 H013 120.3 . . ?
C016 C013 C00F 119.4(8) . . ?
C016 C013 H013 120.3 . . ?
C00Z C014 H014 120.6 . . ?
C01A C014 C00Z 118.8(9) . . ?
C01A C014 H014 120.6 . . ?
C007 C015 H015 120.2 . . ?
C016 C015 C007 119.5(8) . . ?
C016 C015 H015 120.2 . . ?
C013 C016 C015 121.4(8) . . ?
C013 C016 H016 119.3 . . ?
C015 C016 H016 119.3 . . ?
C012 C017 H017 119.8 . . ?
C012 C017 C01B 120.4(8) . . ?
C01B C017 H017 119.8 . . ?
C01A C018 H018 120.1 . . ?
C01D C018 H018 120.1 . . ?
C01D C018 C01A 119.8(9) . . ?
C00N C019 H019 119.9 . . ?
C01C C019 C00N 120.3(8) . . ?
C01C C019 H019 119.9 . . ?
C014 C01A H01A 119.7 . . ?
C018 C01A C014 120.6(9) . . ?
C018 C01A H01A 119.7 . . ?
C00K C01B H01B 120.0 . . ?
C017 C01B C00K 120.0(8) . . ?
C017 C01B H01B 120.0 . . ?
C010 C01C H01C 119.7 . . ?
C019 C01C C010 120.7(8) . . ?
C019 C01C H01C 119.7 . . ?
C00P C01D H01D 119.6 . . ?
C018 C01D C00P 120.8(9) . . ?
C018 C01D H01D 119.6 . . ?

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
P2 C008 C00I C012 -171.5(6) . . . . ?
P2 C008 C00K C01B 172.8(6) . . . . ?
P2 C00B C00D C00L 174.5(6) . . . . ?
P2 C00B C00S C00X -174.4(6) . . . . ?
P2 C00V C00Y C00U -173.5(6) . . . . ?
P1 C00A C00F C013 174.4(6) . . . . ?
P1 C00J C00N C019 -166.4(6) . . . . ?
P1 C00Z C014 C01A 173.2(7) . . . . ?
C007 C00A C00F C013 0.1(12) . . . . ?
C007 C015 C016 C013 2.0(12) . . . . ?
C008 P2 C00B C00D 152.0(6) . . . . ?
C008 P2 C00B C00S -34.5(7) . . . . ?
C008 P2 C00O C009 55.9(6) . . . . ?
C008 P2 C00O C00G -67.5(6) . . . . ?
C008 P2 C00V C00Q 46.5(8) . . . . ?
C008 P2 C00V C00Y -140.7(7) . . . . ?
C008 C00I C012 C017 -1.2(12) . . . . ?
C008 C00K C01B C017 -1.7(12) . . . . ?
C00A P1 C00H C00E 175.8(6) . . . . ?
C00A P1 C00H C00T -60.4(6) . . . . ?
C00A P1 C00J C00C 27.2(7) . . . . ?
C00A P1 C00J C00N -163.9(6) . . . . ?
C00A P1 C00Z C00P 85.5(7) . . . . ?
C00A P1 C00Z C014 -87.2(7) . . . . ?
C00A C007 C015 C016 -0.8(12) . . . . ?
C00A C00F C013 C016 1.0(12) . . . . ?
C00B P2 C008 C00I -43.4(7) . . . . ?
C00B P2 C008 C00K 144.5(6) . . . . ?
C00B P2 C00O C009 175.9(5) . . . . ?
C00B P2 C00O C00G 52.5(7) . . . . ?
C00B P2 C00V C00Q -71.4(8) . . . . ?
C00B P2 C00V C00Y 101.3(7) . . . . ?
C00B C00D C00L C00M -1.2(11) . . . . ?
C00B C00S C00X C00M 0.7(12) . . . . ?
C00C C00J C00N C019 2.5(12) . . . . ?
C00C C010 C01C C019 3.3(13) . . . . ?
C00D C00B C00S C00X -0.9(11) . . . . ?
C00D C00L C00M C00X 1.0(13) . . . . ?
C00F C013 C016 C015 -2.1(12) . . . . ?
C00H P1 C00A C007 -20.4(7) . . . . ?
C00H P1 C00A C00F 165.2(6) . . . . ?
C00H P1 C00J C00C -93.5(7) . . . . ?
C00H P1 C00J C00N 75.4(7) . . . . ?
C00H P1 C00Z C00P -153.9(7) . . . . ?
C00H P1 C00Z C014 33.4(8) . . . . ?
C00I C008 C00K C01B 0.7(12) . . . . ?
C00I C012 C017 C01B 0.3(13) . . . . ?
C00J P1 C00A C007 -139.4(6) . . . . ?
C00J P1 C00A C00F 46.2(7) . . . . ?
C00J P1 C00H C00E -63.3(7) . . . . ?
C00J P1 C00H C00T 60.5(6) . . . . ?
C00J P1 C00Z C00P -35.0(8) . . . . ?
C00J P1 C00Z C014 152.3(6) . . . . ?
C00J C00C C010 C01C -0.4(13) . . . . ?
C00J C00N C019 C01C 0.4(12) . . . . ?
C00K C008 C00I C012 0.7(11) . . . . ?
C00L C00M C00X C00S -0.7(13) . . . . ?
C00N C019 C01C C010 -3.3(13) . . . . ?
C00O P2 C008 C00I 79.3(7) . . . . ?
C00O P2 C008 C00K -92.8(7) . . . . ?
C00O P2 C00B C00D 31.9(7) . . . . ?
C00O P2 C00B C00S -154.6(6) . . . . ?
C00O P2 C00V C00Q 166.1(7) . . . . ?
C00O P2 C00V C00Y -21.2(8) . . . . ?
C00P C00Z C014 C01A 0.4(12) . . . . ?
C00Q C00V C00Y C00U -0.7(12) . . . . ?
C00Q C00W C011 C00U 1.3(14) . . . . ?
C00S C00B C00D C00L 1.2(11) . . . . ?
C00V P2 C008 C00I -160.6(6) . . . . ?
C00V P2 C008 C00K 27.3(8) . . . . ?
C00V P2 C00B C00D -88.4(7) . . . . ?
C00V P2 C00B C00S 85.0(7) . . . . ?
C00V P2 C00O C009 -65.0(6) . . . . ?
C00V P2 C00O C00G 171.6(6) . . . . ?
C00V C00Q C00W C011 -1.0(14) . . . . ?
C00W C00Q C00V P2 173.6(7) . . . . ?
C00W C00Q C00V C00Y 0.7(13) . . . . ?
C00Y C00U C011 C00W -1.3(13) . . . . ?
C00Z P1 C00A C007 100.4(7) . . . . ?
C00Z P1 C00A C00F -74.0(7) . . . . ?
C00Z P1 C00H C00E 57.2(7) . . . . ?
C00Z P1 C00H C00T -178.9(5) . . . . ?
C00Z P1 C00J C00C 145.6(6) . . . . ?
C00Z P1 C00J C00N -45.6(7) . . . . ?
C00Z C00P C01D C018 -1.9(14) . . . . ?
C00Z C014 C01A C018 0.2(13) . . . . ?
C010 C00C C00J P1 166.3(6) . . . . ?
C010 C00C C00J C00N -2.4(12) . . . . ?
C011 C00U C00Y C00V 1.0(13) . . . . ?
C012 C017 C01B C00K 1.2(13) . . . . ?
C015 C007 C00A P1 -174.4(6) . . . . ?
C015 C007 C00A C00F -0.2(12) . . . . ?
C01A C018 C01D C00P 2.6(14) . . . . ?
C01D C00P C00Z P1 -172.2(7) . . . . ?
C01D C00P C00Z C014 0.4(13) . . . . ?
C01D C018 C01A C014 -1.7(14) . . . . ?

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

data_lbh-4-rt_auto
_database_code_depnum_ccdc_archive 'CCDC 2416633'
loop_
_audit_author_name
_audit_author_address
'C H P Cu I'
;NEU
China
;
_audit_update_record             
;
2025-03-05 deposited with the CCDC.	2025-03-24 downloaded from the CCDC.
;
_audit_creation_date             2025-02-28
_audit_creation_method           
;
Olex2 1.3-alpha
(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         'Cu I2, C21 H22 P'
_chemical_formula_sum            'C21 H22 Cu I2 P'
_chemical_formula_weight         622.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHPCuI
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.6293(3)
_cell_length_b                   12.4221(3)
_cell_length_c                   15.4045(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.582(2)
_cell_angle_gamma                90
_cell_volume                     2218.23(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15791
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.6760
_cell_measurement_theta_min      2.1010
_shelx_estimated_absorpt_T_max   0.514
_shelx_estimated_absorpt_T_min   0.514
_exptl_absorpt_coefficient_mu    3.842
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_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  0.0304
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.815
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26014
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.815
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.054
_diffrn_reflns_theta_min         2.109
_diffrn_ambient_temperature      293(2)
_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 0.815
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     14.00  66.00   0.50    0.28    --   -4.93  77.00-180.00  104
  2  ω    -37.00  18.00   0.50    0.28    --   -4.93 -78.00  13.00  110
  3  ω    -17.00  35.00   0.50    0.28    --    4.00 -99.00 -30.00  104
  4  ω    -26.00  18.00   0.50    0.28    --    4.00 -57.00  60.00   88
  5  ω    -17.00  35.00   0.50    0.28    --    4.00 -99.00 150.00  104
  6  ω    -27.00  43.00   0.50    0.28    --   -4.93  78.00 138.00  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0452102000
_diffrn_orient_matrix_UB_12      0.0120356000
_diffrn_orient_matrix_UB_13      -0.0321922000
_diffrn_orient_matrix_UB_21      0.0300496000
_diffrn_orient_matrix_UB_22      0.0466885000
_diffrn_orient_matrix_UB_23      -0.0119090000
_diffrn_orient_matrix_UB_31      0.0282170000
_diffrn_orient_matrix_UB_32      -0.0305761000
_diffrn_orient_matrix_UB_33      -0.0309279000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4459
_reflns_number_total             5791
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.00291(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         5791
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0248
_refine_ls_restrained_S_all      1.027
_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)+(0.0212P)²+0.8445P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0534
_refine_ls_wR_factor_ref         0.0570
_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 Ternary CH refined with riding coordinates:
 C19(H19)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C2(H2), C12(H12), C6(H6), C18(H18), C14(H14), C3(H3), C5(H5), C4(H4),
 C17(H17), C16(H16), C11(H11), C10(H10), C9(H9), C15(H15)
2.c Idealised Me refined as rotating group:
 C21(H21a,H21b,H21c), C20(H20a,H20b,H20c)
;
_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
I2 I 0.84245(2) 0.22608(2) 0.43133(2) 0.05863(7) Uani 1 1 d . . . . .
I1 I 0.91084(2) 0.58121(2) 0.39295(2) 0.05770(7) Uani 1 1 d . . . . .
Cu1 Cu 0.94434(3) 0.39843(3) 0.47156(2) 0.06227(10) Uani 1 1 d . . . . .
P1 P 0.64963(4) 0.37145(4) 0.71773(3) 0.03117(11) Uani 1 1 d . . . . .
C1 C 0.58055(18) 0.24991(16) 0.67730(12) 0.0339(4) Uani 1 1 d . . . . .
C7 C 0.54512(18) 0.46703(16) 0.74857(13) 0.0360(4) Uani 1 1 d . . . . .
C13 C 0.74447(18) 0.33498(16) 0.81109(13) 0.0355(4) Uani 1 1 d . . . . .
C19 C 0.73032(19) 0.43264(17) 0.63413(13) 0.0370(4) Uani 1 1 d . . . . .
H19 H 0.790225 0.381859 0.619363 0.044 Uiso 1 1 calc R U . . .
C8 C 0.44163(19) 0.47963(18) 0.69707(15) 0.0435(5) Uani 1 1 d . . . . .
H8 H 0.422666 0.432562 0.651199 0.052 Uiso 1 1 calc R U . . .
C2 C 0.6344(2) 0.18561(17) 0.61914(14) 0.0405(5) Uani 1 1 d . . . . .
H2 H 0.702489 0.208484 0.597140 0.049 Uiso 1 1 calc R U . . .
C12 C 0.5711(2) 0.53703(18) 0.81780(15) 0.0439(5) Uani 1 1 d . . . . .
H12 H 0.639841 0.529279 0.852469 0.053 Uiso 1 1 calc R U . . .
C21 C 0.7895(2) 0.53560(18) 0.66912(16) 0.0474(5) Uani 1 1 d . . . . .
H21A H 0.732143 0.586612 0.683796 0.071 Uiso 1 1 calc R U . . .
H21B H 0.834264 0.565795 0.625384 0.071 Uiso 1 1 calc R U . . .
H21C H 0.839215 0.519004 0.720123 0.071 Uiso 1 1 calc R U . . .
C6 C 0.4794(2) 0.21471(18) 0.71041(15) 0.0438(5) Uani 1 1 d . . . . .
H6 H 0.443215 0.256891 0.750042 0.053 Uiso 1 1 calc R U . . .
C18 C 0.86030(19) 0.31428(18) 0.80283(16) 0.0438(5) Uani 1 1 d . . . . .
H18 H 0.891397 0.323820 0.749582 0.053 Uiso 1 1 calc R U . . .
C14 C 0.6981(2) 0.31906(19) 0.89046(14) 0.0463(5) Uani 1 1 d . . . . .
H14 H 0.620069 0.331288 0.895688 0.056 Uiso 1 1 calc R U . . .
C20 C 0.6521(2) 0.4553(2) 0.55150(15) 0.0500(6) Uani 1 1 d . . . . .
H20A H 0.616909 0.389468 0.530414 0.075 Uiso 1 1 calc R U . . .
H20B H 0.697156 0.485163 0.507776 0.075 Uiso 1 1 calc R U . . .
H20C H 0.593209 0.505659 0.564474 0.075 Uiso 1 1 calc R U . . .
C3 C 0.5865(2) 0.08701(19) 0.59381(16) 0.0512(6) Uani 1 1 d . . . . .
H3 H 0.622803 0.043599 0.555084 0.061 Uiso 1 1 calc R U . . .
C5 C 0.4328(2) 0.1164(2) 0.68391(17) 0.0527(6) Uani 1 1 d . . . . .
H5 H 0.364870 0.092722 0.705710 0.063 Uiso 1 1 calc R U . . .
C4 C 0.4859(2) 0.0536(2) 0.62581(17) 0.0547(7) Uani 1 1 d . . . . .
H4 H 0.453431 -0.012014 0.608018 0.066 Uiso 1 1 calc R U . . .
C17 C 0.9294(2) 0.27903(19) 0.87523(19) 0.0551(7) Uani 1 1 d . . . . .
H17 H 1.007192 0.264810 0.870463 0.066 Uiso 1 1 calc R U . . .
C16 C 0.8830(3) 0.2653(2) 0.95358(18) 0.0590(7) Uani 1 1 d . . . . .
H16 H 0.929840 0.242263 1.001776 0.071 Uiso 1 1 calc R U . . .
C11 C 0.4948(2) 0.6182(2) 0.83511(18) 0.0554(6) Uani 1 1 d . . . . .
H11 H 0.511675 0.664191 0.882035 0.066 Uiso 1 1 calc R U . . .
C10 C 0.3943(2) 0.6309(2) 0.78320(19) 0.0590(7) Uani 1 1 d . . . . .
H10 H 0.343890 0.686357 0.794487 0.071 Uiso 1 1 calc R U . . .
C9 C 0.3677(2) 0.5622(2) 0.71457(19) 0.0549(6) Uani 1 1 d . . . . .
H9 H 0.299364 0.571428 0.679723 0.066 Uiso 1 1 calc R U . . .
C15 C 0.7687(3) 0.2849(2) 0.96168(16) 0.0578(7) Uani 1 1 d . . . . .
H15 H 0.738347 0.275325 1.015193 0.069 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I2 Cu1 2.5009(4) . ?
I1 Cu1 2.5874(4) 3_766 ?
I1 Cu1 2.5880(4) . ?
Cu1 Cu1 2.9377(7) 3_766 ?
P1 C1 1.798(2) . ?
P1 C7 1.790(2) . ?
P1 C13 1.799(2) . ?
P1 C19 1.819(2) . ?
C1 C2 1.387(3) . ?
C1 C6 1.390(3) . ?
C7 C8 1.396(3) . ?
C7 C12 1.391(3) . ?
C13 C18 1.387(3) . ?
C13 C14 1.389(3) . ?
C19 H19 0.9800 . ?
C19 C21 1.530(3) . ?
C19 C20 1.530(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.378(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.389(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.383(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C6 H6 0.9300 . ?
C6 C5 1.385(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.392(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.383(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C3 H3 0.9300 . ?
C3 C4 1.370(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.371(4) . ?
C4 H4 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.372(4) . ?
C16 H16 0.9300 . ?
C16 C15 1.367(4) . ?
C11 H11 0.9300 . ?
C11 C10 1.372(4) . ?
C10 H10 0.9300 . ?
C10 C9 1.375(4) . ?
C9 H9 0.9300 . ?
C15 H15 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
Cu1 I1 Cu1 69.168(14) 3_766 . ?
I2 Cu1 I1 123.267(15) . 3_766 ?
I2 Cu1 I1 125.766(16) . . ?
I2 Cu1 Cu1 176.41(2) . 3_766 ?
I1 Cu1 I1 110.831(14) 3_766 . ?
I1 Cu1 Cu1 55.424(13) 3_766 3_766 ?
I1 Cu1 Cu1 55.406(12) . 3_766 ?
C1 P1 C13 107.09(9) . . ?
C1 P1 C19 110.31(9) . . ?
C7 P1 C1 110.78(10) . . ?
C7 P1 C13 109.92(10) . . ?
C7 P1 C19 108.07(10) . . ?
C13 P1 C19 110.68(10) . . ?
C2 C1 P1 119.67(17) . . ?
C2 C1 C6 119.7(2) . . ?
C6 C1 P1 120.33(16) . . ?
C8 C7 P1 119.75(16) . . ?
C12 C7 P1 120.51(16) . . ?
C12 C7 C8 119.37(19) . . ?
C18 C13 P1 120.74(17) . . ?
C18 C13 C14 120.2(2) . . ?
C14 C13 P1 118.89(17) . . ?
P1 C19 H19 108.2 . . ?
C21 C19 P1 110.06(15) . . ?
C21 C19 H19 108.2 . . ?
C21 C19 C20 111.08(18) . . ?
C20 C19 P1 111.09(16) . . ?
C20 C19 H19 108.2 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.7(2) . . ?
C9 C8 H8 120.2 . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.9(2) . . ?
C3 C2 H2 120.1 . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 120.0(2) . . ?
C11 C12 H12 120.0 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C1 C6 H6 120.3 . . ?
C5 C6 C1 119.5(2) . . ?
C5 C6 H6 120.3 . . ?
C13 C18 H18 120.4 . . ?
C13 C18 C17 119.2(2) . . ?
C17 C18 H18 120.4 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.6(2) . . ?
C15 C14 H14 120.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3 120.0 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.6(2) . . ?
C4 C5 H5 119.7 . . ?
C3 C4 C5 120.3(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.1(3) . . ?
C16 C17 H17 120.0 . . ?
C17 C16 H16 119.6 . . ?
C15 C16 C17 120.8(2) . . ?
C15 C16 H16 119.6 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.1(2) . . ?
C10 C11 H11 119.9 . . ?
C11 C10 H10 119.8 . . ?
C11 C10 C9 120.4(2) . . ?
C9 C10 H10 119.8 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(2) . . ?
C10 C9 H9 119.8 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 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
P1 C1 C2 C3 174.22(17) . . . . ?
P1 C1 C6 C5 -174.52(18) . . . . ?
P1 C7 C8 C9 -171.9(2) . . . . ?
P1 C7 C12 C11 172.9(2) . . . . ?
P1 C13 C18 C17 -175.57(17) . . . . ?
P1 C13 C14 C15 176.26(19) . . . . ?
C1 P1 C7 C8 -40.2(2) . . . . ?
C1 P1 C7 C12 146.86(18) . . . . ?
C1 P1 C13 C18 95.07(18) . . . . ?
C1 P1 C13 C14 -79.62(19) . . . . ?
C1 P1 C19 C21 -179.64(15) . . . . ?
C1 P1 C19 C20 56.91(18) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C1 C6 C5 C4 0.3(4) . . . . ?
C7 P1 C1 C2 153.85(16) . . . . ?
C7 P1 C1 C6 -32.5(2) . . . . ?
C7 P1 C13 C18 -144.52(17) . . . . ?
C7 P1 C13 C14 40.8(2) . . . . ?
C7 P1 C19 C21 59.11(17) . . . . ?
C7 P1 C19 C20 -64.34(18) . . . . ?
C7 C8 C9 C10 -1.1(4) . . . . ?
C7 C12 C11 C10 -1.1(4) . . . . ?
C13 P1 C1 C2 -86.29(18) . . . . ?
C13 P1 C1 C6 87.37(19) . . . . ?
C13 P1 C7 C8 -158.39(18) . . . . ?
C13 P1 C7 C12 28.7(2) . . . . ?
C13 P1 C19 C21 -61.30(17) . . . . ?
C13 P1 C19 C20 175.25(16) . . . . ?
C13 C18 C17 C16 -0.1(4) . . . . ?
C13 C14 C15 C16 -1.1(4) . . . . ?
C19 P1 C1 C2 34.22(19) . . . . ?
C19 P1 C1 C6 -152.12(17) . . . . ?
C19 P1 C7 C8 80.7(2) . . . . ?
C19 P1 C7 C12 -92.2(2) . . . . ?
C19 P1 C13 C18 -25.2(2) . . . . ?
C19 P1 C13 C14 160.10(17) . . . . ?
C8 C7 C12 C11 0.0(4) . . . . ?
C2 C1 C6 C5 -0.9(3) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
C12 C7 C8 C9 1.1(4) . . . . ?
C12 C11 C10 C9 1.1(4) . . . . ?
C6 C1 C2 C3 0.5(3) . . . . ?
C6 C5 C4 C3 0.6(4) . . . . ?
C18 C13 C14 C15 1.5(3) . . . . ?
C18 C17 C16 C15 0.5(4) . . . . ?
C14 C13 C18 C17 -1.0(3) . . . . ?
C17 C16 C15 C14 0.1(4) . . . . ?
C11 C10 C9 C8 0.0(5) . . . . ?

_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 2.468
_oxdiff_exptl_absorpt_empirical_full_min 0.636
####################################################################### 
# 
# 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_lbh-2-rt_auto
_database_code_depnum_ccdc_archive 'CCDC 2416632'
loop_
_audit_author_name
_audit_author_address
'C H P Cu I'
;NEU
China
;
_audit_update_record             
;
2025-03-05 deposited with the CCDC.	2025-03-24 downloaded from the CCDC.
;
_audit_creation_date             2025-02-28
_audit_creation_method           
;
Olex2 1.3-alpha
(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         'Cu I2, C21 H22 P'
_chemical_formula_sum            'C21 H22 Cu I2 P'
_chemical_formula_weight         622.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHPCuI
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.6304(4)
_cell_length_b                   12.4197(3)
_cell_length_c                   15.4062(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.555(3)
_cell_angle_gamma                90
_cell_volume                     2218.34(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15963
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5810
_cell_measurement_theta_min      2.0990
_shelx_estimated_absorpt_T_max   0.514
_shelx_estimated_absorpt_T_min   0.514
_exptl_absorpt_coefficient_mu    3.842
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_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     0.0342
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.818
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26570
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.818
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.077
_diffrn_reflns_theta_min         2.109
_diffrn_ambient_temperature      293(2)
_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 0.818
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  70.00   0.50    0.15    --   -4.93  18.00  14.00  172
  2  ω    -77.00   6.00   0.50    0.15    --   -4.93 -38.00  30.00  166
  3  ω    -77.00 -52.00   0.50    0.15    --   -4.93 -57.00 -60.00   50
  4  ω    -79.00   6.00   0.50    0.15    --   -4.93 -18.00-154.00  170
  5  ω    -17.00  35.00   0.50    0.15    --    4.00 -99.00-150.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0609677000
_diffrn_orient_matrix_UB_12      -0.0044226000
_diffrn_orient_matrix_UB_13      -0.0048330000
_diffrn_orient_matrix_UB_21      -0.0025846000
_diffrn_orient_matrix_UB_22      0.0124773000
_diffrn_orient_matrix_UB_23      0.0447248000
_diffrn_orient_matrix_UB_31      -0.0042699000
_diffrn_orient_matrix_UB_32      0.0555709000
_diffrn_orient_matrix_UB_33      -0.0104328000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4430
_reflns_number_total             5818
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       0.00254(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         5818
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0308
_refine_ls_restrained_S_all      1.035
_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)+(0.0320P)²+0.7100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0755
_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 Ternary CH refined with riding coordinates:
 C19(H19)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C2(H2), C12(H12), C6(H6), C18(H18), C14(H14), C3(H3), C5(H5), C4(H4),
 C16(H16), C17(H17), C9(H9), C11(H11), C10(H10), C15(H15)
2.c Idealised Me refined as rotating group:
 C21(H21a,H21b,H21c), C20(H20a,H20b,H20c)
;
_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
I1 I 0.34241(2) 0.72604(2) 0.93135(2) 0.05885(9) Uani 1 1 d . . . . .
I2 I 0.41081(2) 1.08118(2) 0.89296(2) 0.05789(8) Uani 1 1 d . . . . .
Cu1 Cu 0.44419(4) 0.89844(3) 0.97152(3) 0.06248(13) Uani 1 1 d . . . . .
P1 P 0.64961(6) 0.62851(5) 0.71774(4) 0.03124(13) Uani 1 1 d . . . . .
C1 C 0.5800(2) 0.75023(18) 0.67730(14) 0.0339(5) Uani 1 1 d . . . . .
C7 C 0.5452(2) 0.53313(19) 0.74846(15) 0.0361(5) Uani 1 1 d . . . . .
C19 C 0.7303(2) 0.56737(19) 0.63414(16) 0.0380(5) Uani 1 1 d . . . . .
H19 H 0.790123 0.618240 0.619382 0.046 Uiso 1 1 calc R U . . .
C13 C 0.7449(2) 0.66520(18) 0.81104(15) 0.0369(5) Uani 1 1 d . . . . .
C8 C 0.4420(3) 0.5204(2) 0.69704(17) 0.0441(6) Uani 1 1 d . . . . .
H8 H 0.423389 0.567468 0.651087 0.053 Uiso 1 1 calc R U . . .
C2 C 0.6346(3) 0.8144(2) 0.61910(16) 0.0414(6) Uani 1 1 d . . . . .
H2 H 0.702795 0.791555 0.597223 0.050 Uiso 1 1 calc R U . . .
C12 C 0.5712(3) 0.4628(2) 0.81807(18) 0.0449(6) Uani 1 1 d . . . . .
H12 H 0.639852 0.470295 0.852863 0.054 Uiso 1 1 calc R U . . .
C21 C 0.7898(3) 0.4643(2) 0.66901(19) 0.0471(6) Uani 1 1 d . . . . .
H21A H 0.838772 0.480711 0.720403 0.071 Uiso 1 1 calc R U . . .
H21B H 0.835309 0.434711 0.625473 0.071 Uiso 1 1 calc R U . . .
H21C H 0.732515 0.412788 0.683013 0.071 Uiso 1 1 calc R U . . .
C6 C 0.4790(3) 0.7853(2) 0.71010(17) 0.0439(6) Uani 1 1 d . . . . .
H6 H 0.442783 0.742996 0.749592 0.053 Uiso 1 1 calc R U . . .
C18 C 0.8603(3) 0.6854(2) 0.80301(18) 0.0431(6) Uani 1 1 d . . . . .
H18 H 0.891581 0.675204 0.749928 0.052 Uiso 1 1 calc R U . . .
C20 C 0.6519(3) 0.5449(2) 0.55138(17) 0.0492(7) Uani 1 1 d . . . . .
H20A H 0.592386 0.495252 0.564470 0.074 Uiso 1 1 calc R U . . .
H20B H 0.696709 0.514288 0.507832 0.074 Uiso 1 1 calc R U . . .
H20C H 0.617504 0.610981 0.530017 0.074 Uiso 1 1 calc R U . . .
C14 C 0.6979(3) 0.6809(2) 0.89047(17) 0.0462(6) Uani 1 1 d . . . . .
H14 H 0.619854 0.668656 0.895570 0.055 Uiso 1 1 calc R U . . .
C3 C 0.5863(3) 0.9132(2) 0.59389(18) 0.0506(7) Uani 1 1 d . . . . .
H3 H 0.622532 0.956878 0.555299 0.061 Uiso 1 1 calc R U . . .
C5 C 0.4322(3) 0.8836(2) 0.6839(2) 0.0523(7) Uani 1 1 d . . . . .
H5 H 0.364353 0.907280 0.705752 0.063 Uiso 1 1 calc R U . . .
C4 C 0.4858(3) 0.9462(2) 0.6257(2) 0.0551(8) Uani 1 1 d . . . . .
H4 H 0.453369 1.011709 0.607774 0.066 Uiso 1 1 calc R U . . .
C16 C 0.8832(3) 0.7346(2) 0.9541(2) 0.0595(9) Uani 1 1 d . . . . .
H16 H 0.930111 0.757076 1.002397 0.071 Uiso 1 1 calc R U . . .
C17 C 0.9294(3) 0.7214(2) 0.8753(2) 0.0556(8) Uani 1 1 d . . . . .
H17 H 1.006873 0.736454 0.870237 0.067 Uiso 1 1 calc R U . . .
C9 C 0.3675(3) 0.4382(2) 0.7142(2) 0.0553(7) Uani 1 1 d . . . . .
H9 H 0.299029 0.429376 0.679420 0.066 Uiso 1 1 calc R U . . .
C11 C 0.4944(3) 0.3821(2) 0.8349(2) 0.0568(8) Uani 1 1 d . . . . .
H11 H 0.510899 0.336100 0.881875 0.068 Uiso 1 1 calc R U . . .
C10 C 0.3943(3) 0.3691(3) 0.7830(2) 0.0603(8) Uani 1 1 d . . . . .
H10 H 0.344130 0.313340 0.794145 0.072 Uiso 1 1 calc R U . . .
C15 C 0.7685(4) 0.7150(2) 0.96172(19) 0.0580(8) Uani 1 1 d . . . . .
H15 H 0.737929 0.724530 1.015153 0.070 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
I1 Cu1 2.5005(5) . ?
I2 Cu1 2.5900(6) 3_677 ?
I2 Cu1 2.5869(5) . ?
Cu1 Cu1 2.9391(9) 3_677 ?
P1 C1 1.802(2) . ?
P1 C7 1.787(3) . ?
P1 C19 1.819(2) . ?
P1 C13 1.802(3) . ?
C1 C2 1.391(3) . ?
C1 C6 1.386(4) . ?
C7 C8 1.394(4) . ?
C7 C12 1.398(3) . ?
C19 H19 0.9800 . ?
C19 C21 1.532(4) . ?
C19 C20 1.533(4) . ?
C13 C18 1.381(4) . ?
C13 C14 1.393(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.378(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.392(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.381(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C6 H6 0.9300 . ?
C6 C5 1.383(4) . ?
C18 H18 0.9300 . ?
C18 C17 1.394(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C15 1.384(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.365(5) . ?
C5 H5 0.9300 . ?
C5 C4 1.374(5) . ?
C4 H4 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.375(5) . ?
C16 C15 1.371(5) . ?
C17 H17 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.381(5) . ?
C11 H11 0.9300 . ?
C11 C10 1.368(5) . ?
C10 H10 0.9300 . ?
C15 H15 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
Cu1 I2 Cu1 69.184(17) . 3_677 ?
I1 Cu1 I2 125.80(2) . . ?
I1 Cu1 I2 123.249(18) . 3_677 ?
I1 Cu1 Cu1 176.43(3) . 3_677 ?
I2 Cu1 I2 110.817(17) . 3_677 ?
I2 Cu1 Cu1 55.360(16) 3_677 3_677 ?
I2 Cu1 Cu1 55.457(14) . 3_677 ?
C1 P1 C19 110.38(11) . . ?
C7 P1 C1 110.59(12) . . ?
C7 P1 C19 108.08(12) . . ?
C7 P1 C13 110.11(11) . . ?
C13 P1 C1 107.12(11) . . ?
C13 P1 C19 110.57(13) . . ?
C2 C1 P1 119.2(2) . . ?
C6 C1 P1 120.56(18) . . ?
C6 C1 C2 119.9(2) . . ?
C8 C7 P1 119.81(18) . . ?
C8 C7 C12 119.3(2) . . ?
C12 C7 P1 120.5(2) . . ?
P1 C19 H19 108.1 . . ?
C21 C19 P1 110.16(18) . . ?
C21 C19 H19 108.1 . . ?
C21 C19 C20 111.2(2) . . ?
C20 C19 P1 111.0(2) . . ?
C20 C19 H19 108.1 . . ?
C18 C13 P1 120.99(19) . . ?
C18 C13 C14 120.3(2) . . ?
C14 C13 P1 118.5(2) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.1(3) . . ?
C9 C8 H8 120.0 . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.3(3) . . ?
C3 C2 H2 120.3 . . ?
C7 C12 H12 120.2 . . ?
C11 C12 C7 119.6(3) . . ?
C11 C12 H12 120.2 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C1 C6 H6 120.1 . . ?
C5 C6 C1 119.8(3) . . ?
C5 C6 H6 120.1 . . ?
C13 C18 H18 120.3 . . ?
C13 C18 C17 119.3(3) . . ?
C17 C18 H18 120.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.4(3) . . ?
C15 C14 H14 120.3 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 H5 120.0 . . ?
C3 C4 C5 120.7(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.3(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 C18 120.2(3) . . ?
C16 C17 H17 119.9 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0(3) . . ?
C10 C9 H9 120.0 . . ?
C12 C11 H11 119.7 . . ?
C10 C11 C12 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.8 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C1 C2 C3 -174.2(2) . . . . ?
P1 C1 C6 C5 174.4(2) . . . . ?
P1 C7 C8 C9 172.0(2) . . . . ?
P1 C7 C12 C11 -173.0(2) . . . . ?
P1 C13 C18 C17 175.2(2) . . . . ?
P1 C13 C14 C15 -176.4(2) . . . . ?
C1 P1 C7 C8 40.3(2) . . . . ?
C1 P1 C7 C12 -146.8(2) . . . . ?
C1 P1 C19 C21 179.71(19) . . . . ?
C1 P1 C19 C20 -56.7(2) . . . . ?
C1 P1 C13 C18 -95.5(2) . . . . ?
C1 P1 C13 C14 79.6(2) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C1 C6 C5 C4 -0.1(4) . . . . ?
C7 P1 C1 C2 -154.0(2) . . . . ?
C7 P1 C1 C6 32.4(2) . . . . ?
C7 P1 C19 C21 -59.2(2) . . . . ?
C7 P1 C19 C20 64.4(2) . . . . ?
C7 P1 C13 C18 144.2(2) . . . . ?
C7 P1 C13 C14 -40.7(2) . . . . ?
C7 C8 C9 C10 0.7(5) . . . . ?
C7 C12 C11 C10 1.3(5) . . . . ?
C19 P1 C1 C2 -34.4(2) . . . . ?
C19 P1 C1 C6 152.0(2) . . . . ?
C19 P1 C7 C8 -80.6(2) . . . . ?
C19 P1 C7 C12 92.3(2) . . . . ?
C19 P1 C13 C18 24.9(2) . . . . ?
C19 P1 C13 C14 -160.0(2) . . . . ?
C13 P1 C1 C2 86.0(2) . . . . ?
C13 P1 C1 C6 -87.6(2) . . . . ?
C13 P1 C7 C8 158.5(2) . . . . ?
C13 P1 C7 C12 -28.6(3) . . . . ?
C13 P1 C19 C21 61.4(2) . . . . ?
C13 P1 C19 C20 -175.02(18) . . . . ?
C13 C18 C17 C16 1.1(4) . . . . ?
C13 C14 C15 C16 1.0(4) . . . . ?
C8 C7 C12 C11 -0.1(4) . . . . ?
C8 C9 C10 C11 0.5(5) . . . . ?
C2 C1 C6 C5 0.8(4) . . . . ?
C2 C3 C4 C5 1.1(5) . . . . ?
C12 C7 C8 C9 -0.9(4) . . . . ?
C12 C11 C10 C9 -1.5(5) . . . . ?
C6 C1 C2 C3 -0.5(4) . . . . ?
C6 C5 C4 C3 -0.9(5) . . . . ?
C18 C13 C14 C15 -1.3(4) . . . . ?
C14 C13 C18 C17 0.2(4) . . . . ?
C17 C16 C15 C14 0.4(5) . . . . ?
C15 C16 C17 C18 -1.5(4) . . . . ?

_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 1.395
_oxdiff_exptl_absorpt_empirical_full_min 0.799
####################################################################### 
# 
# 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_lbh-3-rt_auto
_database_code_depnum_ccdc_archive 'CCDC 2416634'
loop_
_audit_author_name
_audit_author_address
'C H O P Cu I'
;NEU
China
;
_audit_update_record             
;
2025-03-05 deposited with the CCDC.	2025-03-24 downloaded from the CCDC.
;
_audit_creation_date             2025-02-28
_audit_creation_method           
;
Olex2 1.3-alpha
(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         'Cu I2, C21 H22 P'
_chemical_formula_sum            'C21 H22 Cu I2 P'
_chemical_formula_weight         622.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHPCuI
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.6568(16)
_cell_length_b                   12.3997(13)
_cell_length_c                   15.3791(16)
_cell_angle_alpha                90
_cell_angle_beta                 94.502(11)
_cell_angle_gamma                90
_cell_volume                     2216.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12410
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.1320
_cell_measurement_theta_min      2.1480
_shelx_estimated_absorpt_T_max   0.513
_shelx_estimated_absorpt_T_min   0.513
_exptl_absorpt_coefficient_mu    3.846
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.2
_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  0.0410
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.789
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25835
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.789
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.460
_diffrn_reflns_theta_min         2.112
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.789
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  16.00   0.50    0.20    --    4.00 -29.00-115.00  170
  2  ω     -8.00  78.00   0.50    0.20    --    4.00  29.00  44.00  172
  3  ω      1.00  71.00   0.50    0.20    --    4.00  38.00  90.00  140
  4  ω    -77.00   5.00   0.50    0.20    --   -4.93 -38.00 150.00  164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0294093000
_diffrn_orient_matrix_UB_12      0.0179142000
_diffrn_orient_matrix_UB_13      0.0394041000
_diffrn_orient_matrix_UB_21      -0.0478745000
_diffrn_orient_matrix_UB_22      -0.0152893000
_diffrn_orient_matrix_UB_23      0.0229673000
_diffrn_orient_matrix_UB_31      0.0241925000
_diffrn_orient_matrix_UB_32      -0.0520764000
_diffrn_orient_matrix_UB_33      0.0068409000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4085
_reflns_number_total             5798
_reflns_odcompleteness_completeness 99.29
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         5798
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0332
_refine_ls_restrained_S_all      1.022
_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)+(0.0246P)²+2.5089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0797
_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 Ternary CH refined with riding coordinates:
 C19(H19)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C18(H18), C6(H6), C14(H14), C12(H12), C3(H3), C8(H8), C11(H11),
 C4(H4), C5(H5), C16(H16), C15(H15), C10(H10), C17(H17), C9(H9)
2.c Idealised Me refined as rotating group:
 C21(H21a,H21b,H21c), C20(H20a,H20b,H20c)
;
_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
I1 I 0.84244(2) 0.77394(2) 0.43134(2) 0.06009(9) Uani 1 1 d . . . . .
I2 I 0.91078(2) 0.41878(2) 0.39296(2) 0.05889(9) Uani 1 1 d . . . . .
Cu1 Cu 0.94431(5) 0.60155(4) 0.47153(3) 0.06371(15) Uani 1 1 d . . . . .
P1 P 0.64962(7) 0.62852(6) 0.71766(5) 0.03236(16) Uani 1 1 d . . . . .
C1 C 0.5808(3) 0.7503(2) 0.67764(18) 0.0352(6) Uani 1 1 d . . . . .
C13 C 0.5449(3) 0.5330(2) 0.74846(19) 0.0365(6) Uani 1 1 d . . . . .
C19 C 0.7307(3) 0.5671(2) 0.6341(2) 0.0382(7) Uani 1 1 d . . . . .
H19 H 0.790421 0.617945 0.619287 0.046 Uiso 1 1 calc R U . . .
C2 C 0.6349(3) 0.8147(3) 0.6187(2) 0.0412(7) Uani 1 1 d . . . . .
H2 H 0.702788 0.791929 0.596470 0.049 Uiso 1 1 calc R U . . .
C7 C 0.7445(3) 0.6652(2) 0.81087(19) 0.0364(7) Uani 1 1 d . . . . .
C18 C 0.4417(3) 0.5205(3) 0.6972(2) 0.0444(8) Uani 1 1 d . . . . .
H18 H 0.422793 0.567827 0.651418 0.053 Uiso 1 1 calc R U . . .
C6 C 0.4788(3) 0.7847(3) 0.7099(2) 0.0440(8) Uani 1 1 d . . . . .
H6 H 0.441929 0.741516 0.748620 0.053 Uiso 1 1 calc R U . . .
C14 C 0.5716(3) 0.4630(3) 0.8178(2) 0.0457(8) Uani 1 1 d . . . . .
H14 H 0.640370 0.470407 0.852248 0.055 Uiso 1 1 calc R U . . .
C21 C 0.7893(3) 0.4645(3) 0.6691(2) 0.0479(8) Uani 1 1 d . . . . .
H21A H 0.837134 0.480885 0.721078 0.072 Uiso 1 1 calc R U . . .
H21B H 0.835816 0.435340 0.625914 0.072 Uiso 1 1 calc R U . . .
H21C H 0.732035 0.412692 0.682252 0.072 Uiso 1 1 calc R U . . .
C12 C 0.8602(3) 0.6855(3) 0.8031(2) 0.0444(7) Uani 1 1 d . . . . .
H12 H 0.891343 0.675383 0.749887 0.053 Uiso 1 1 calc R U . . .
C3 C 0.5862(4) 0.9128(3) 0.5939(2) 0.0512(9) Uani 1 1 d . . . . .
H3 H 0.622189 0.956554 0.555128 0.061 Uiso 1 1 calc R U . . .
C20 C 0.6521(3) 0.5447(3) 0.5514(2) 0.0506(9) Uani 1 1 d . . . . .
H20A H 0.592913 0.494819 0.564563 0.076 Uiso 1 1 calc R U . . .
H20B H 0.696663 0.514302 0.507505 0.076 Uiso 1 1 calc R U . . .
H20C H 0.617586 0.610915 0.530234 0.076 Uiso 1 1 calc R U . . .
C8 C 0.6985(3) 0.6810(3) 0.8907(2) 0.0465(8) Uani 1 1 d . . . . .
H8 H 0.620643 0.668635 0.896067 0.056 Uiso 1 1 calc R U . . .
C11 C 0.9297(3) 0.7212(3) 0.8752(3) 0.0554(9) Uani 1 1 d . . . . .
H11 H 1.007187 0.735842 0.870227 0.066 Uiso 1 1 calc R U . . .
C4 C 0.4859(4) 0.9464(3) 0.6258(2) 0.0550(10) Uani 1 1 d . . . . .
H4 H 0.453711 1.012094 0.607883 0.066 Uiso 1 1 calc R U . . .
C5 C 0.4324(3) 0.8836(3) 0.6842(3) 0.0542(9) Uani 1 1 d . . . . .
H5 H 0.364915 0.907485 0.706360 0.065 Uiso 1 1 calc R U . . .
C16 C 0.3939(3) 0.3691(3) 0.7831(3) 0.0601(10) Uani 1 1 d . . . . .
H16 H 0.343566 0.313641 0.794602 0.072 Uiso 1 1 calc R U . . .
C15 C 0.4945(3) 0.3821(3) 0.8347(3) 0.0576(10) Uani 1 1 d . . . . .
H15 H 0.511106 0.335927 0.881697 0.069 Uiso 1 1 calc R U . . .
C10 C 0.8825(4) 0.7345(3) 0.9539(3) 0.0599(11) Uani 1 1 d . . . . .
H10 H 0.929061 0.757118 1.002325 0.072 Uiso 1 1 calc R U . . .
C17 C 0.3677(3) 0.4381(3) 0.7144(3) 0.0557(9) Uani 1 1 d . . . . .
H17 H 0.299613 0.429051 0.679456 0.067 Uiso 1 1 calc R U . . .
C9 C 0.7687(4) 0.7151(3) 0.9618(2) 0.0600(10) Uani 1 1 d . . . . .
H9 H 0.738266 0.724792 1.015364 0.072 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
I1 Cu1 2.4992(6) . ?
I2 Cu1 2.5836(6) . ?
I2 Cu1 2.5898(7) 3_766 ?
Cu1 Cu1 2.9353(11) 3_766 ?
P1 C1 1.796(3) . ?
P1 C13 1.791(3) . ?
P1 C19 1.821(3) . ?
P1 C7 1.799(3) . ?
C1 C2 1.395(4) . ?
C1 C6 1.391(4) . ?
C13 C18 1.395(5) . ?
C13 C14 1.391(4) . ?
C19 H19 0.9800 . ?
C19 C21 1.521(4) . ?
C19 C20 1.534(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.384(5) . ?
C7 C12 1.386(5) . ?
C7 C8 1.392(4) . ?
C18 H18 0.9300 . ?
C18 C17 1.376(5) . ?
C6 H6 0.9300 . ?
C6 C5 1.386(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.386(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C11 1.392(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.368(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C8 H8 0.9300 . ?
C8 C9 1.380(5) . ?
C11 H11 0.9300 . ?
C11 C10 1.378(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.374(5) . ?
C5 H5 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.373(6) . ?
C16 C17 1.375(5) . ?
C15 H15 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.364(6) . ?
C17 H17 0.9300 . ?
C9 H9 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
Cu1 I2 Cu1 69.14(2) . 3_766 ?
I1 Cu1 I2 125.67(3) . . ?
I1 Cu1 I2 123.33(2) . 3_766 ?
I1 Cu1 Cu1 176.40(3) . 3_766 ?
I2 Cu1 I2 110.86(2) . 3_766 ?
I2 Cu1 Cu1 55.531(19) . 3_766 ?
I2 Cu1 Cu1 55.33(2) 3_766 3_766 ?
C1 P1 C19 110.66(14) . . ?
C1 P1 C7 106.91(14) . . ?
C13 P1 C1 110.57(15) . . ?
C13 P1 C19 108.18(15) . . ?
C13 P1 C7 110.22(14) . . ?
C7 P1 C19 110.32(15) . . ?
C2 C1 P1 119.4(2) . . ?
C6 C1 P1 120.4(2) . . ?
C6 C1 C2 120.0(3) . . ?
C18 C13 P1 120.0(2) . . ?
C14 C13 P1 119.9(2) . . ?
C14 C13 C18 119.7(3) . . ?
P1 C19 H19 108.2 . . ?
C21 C19 P1 110.1(2) . . ?
C21 C19 H19 108.2 . . ?
C21 C19 C20 111.4(3) . . ?
C20 C19 P1 110.6(2) . . ?
C20 C19 H19 108.2 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 H2 120.5 . . ?
C12 C7 P1 121.3(2) . . ?
C12 C7 C8 119.7(3) . . ?
C8 C7 P1 118.8(3) . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 120.0(3) . . ?
C17 C18 H18 120.0 . . ?
C1 C6 H6 120.2 . . ?
C5 C6 C1 119.6(3) . . ?
C5 C6 H6 120.2 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.1(3) . . ?
C15 C14 H14 120.4 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C7 C12 H12 120.0 . . ?
C7 C12 C11 119.9(3) . . ?
C11 C12 H12 120.0 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.7(4) . . ?
C9 C8 H8 120.1 . . ?
C12 C11 H11 120.4 . . ?
C10 C11 C12 119.3(4) . . ?
C10 C11 H11 120.4 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.1(4) . . ?
C4 C5 H5 120.0 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.9(3) . . ?
C16 C15 H15 119.6 . . ?
C11 C10 H10 119.5 . . ?
C9 C10 C11 121.1(4) . . ?
C9 C10 H10 119.5 . . ?
C18 C17 H17 119.8 . . ?
C16 C17 C18 120.3(4) . . ?
C16 C17 H17 119.8 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.3(4) . . ?
C10 C9 H9 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
P1 C1 C2 C3 -174.5(2) . . . . ?
P1 C1 C6 C5 174.2(3) . . . . ?
P1 C13 C18 C17 171.8(3) . . . . ?
P1 C13 C14 C15 -173.1(3) . . . . ?
P1 C7 C12 C11 175.4(3) . . . . ?
P1 C7 C8 C9 -176.3(3) . . . . ?
C1 P1 C13 C18 40.3(3) . . . . ?
C1 P1 C13 C14 -146.8(3) . . . . ?
C1 P1 C19 C21 179.5(2) . . . . ?
C1 P1 C19 C20 -56.9(3) . . . . ?
C1 P1 C7 C12 -95.5(3) . . . . ?
C1 P1 C7 C8 79.7(3) . . . . ?
C1 C2 C3 C4 -0.6(5) . . . . ?
C1 C6 C5 C4 1.1(5) . . . . ?
C13 P1 C1 C2 -153.5(2) . . . . ?
C13 P1 C1 C6 31.4(3) . . . . ?
C13 P1 C19 C21 -59.2(3) . . . . ?
C13 P1 C19 C20 64.4(3) . . . . ?
C13 P1 C7 C12 144.3(3) . . . . ?
C13 P1 C7 C8 -40.5(3) . . . . ?
C13 C18 C17 C16 1.3(6) . . . . ?
C13 C14 C15 C16 1.3(6) . . . . ?
C19 P1 C1 C2 -33.7(3) . . . . ?
C19 P1 C1 C6 151.2(3) . . . . ?
C19 P1 C13 C18 -81.0(3) . . . . ?
C19 P1 C13 C14 91.8(3) . . . . ?
C19 P1 C7 C12 24.9(3) . . . . ?
C19 P1 C7 C8 -159.9(3) . . . . ?
C2 C1 C6 C5 -0.8(5) . . . . ?
C2 C3 C4 C5 0.9(6) . . . . ?
C7 P1 C1 C2 86.5(3) . . . . ?
C7 P1 C1 C6 -88.6(3) . . . . ?
C7 P1 C13 C18 158.3(3) . . . . ?
C7 P1 C13 C14 -28.9(3) . . . . ?
C7 P1 C19 C21 61.4(3) . . . . ?
C7 P1 C19 C20 -175.0(2) . . . . ?
C7 C12 C11 C10 0.8(5) . . . . ?
C7 C8 C9 C10 0.8(6) . . . . ?
C18 C13 C14 C15 -0.2(5) . . . . ?
C6 C1 C2 C3 0.6(5) . . . . ?
C14 C13 C18 C17 -1.1(5) . . . . ?
C12 C7 C8 C9 -1.1(5) . . . . ?
C12 C11 C10 C9 -1.1(6) . . . . ?
C3 C4 C5 C6 -1.2(6) . . . . ?
C8 C7 C12 C11 0.3(5) . . . . ?
C11 C10 C9 C8 0.3(6) . . . . ?
C15 C16 C17 C18 -0.2(6) . . . . ?
C17 C16 C15 C14 -1.1(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 1.944
_oxdiff_exptl_absorpt_empirical_full_min 0.727
####################################################################### 
# 
# 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_lbh-1-rt_auto
_database_code_depnum_ccdc_archive 'CCDC 2416635'
loop_
_audit_author_name
_audit_author_address
'C H O P Cu I'
;NEU
China
;
_audit_update_record             
;
2025-03-05 deposited with the CCDC.	2025-03-24 downloaded from the CCDC.
;
_audit_creation_date             2025-02-28
_audit_creation_method           
;
Olex2 1.3-alpha
(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         'Cu I2, C21 H22 P'
_chemical_formula_sum            'C21 H22 Cu I2 P'
_chemical_formula_weight         622.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHPCuI
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.6416(4)
_cell_length_b                   12.4211(4)
_cell_length_c                   15.4172(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.557(3)
_cell_angle_gamma                90
_cell_volume                     2222.30(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17608
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.1990
_cell_measurement_theta_min      2.2830
_shelx_estimated_absorpt_T_max   0.514
_shelx_estimated_absorpt_T_min   0.514
_exptl_absorpt_coefficient_mu    3.835
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_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  0.0232
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.821
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26251
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.821
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.039
_diffrn_reflns_theta_min         2.108
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.821
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00   1.00   0.50    0.63    --   -4.93 -57.00   0.00   84
  2  ω    -17.00  35.00   0.50    0.63    --    4.00 -99.00 150.00  104
  3  ω    -16.00  70.00   0.50    0.63    --   -4.93  19.00  -4.00  172
  4  ω      7.00  65.00   0.50    0.63    --    4.00  38.00-120.00  116
  5  ω    -79.00   6.00   0.50    0.63    --   -4.93 -19.00-171.00  170
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0170856000
_diffrn_orient_matrix_UB_12      -0.0010665000
_diffrn_orient_matrix_UB_13      -0.0431388000
_diffrn_orient_matrix_UB_21      0.0574686000
_diffrn_orient_matrix_UB_22      -0.0113053000
_diffrn_orient_matrix_UB_23      0.0162275000
_diffrn_orient_matrix_UB_31      -0.0119163000
_diffrn_orient_matrix_UB_32      -0.0559553000
_diffrn_orient_matrix_UB_33      -0.0024578000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4703
_reflns_number_total             5835
_reflns_odcompleteness_completeness 99.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.00235(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         5835
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0233
_refine_ls_restrained_S_all      1.023
_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)+(0.0359P)²+0.5691P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0673
_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 Ternary CH refined with riding coordinates:
 C19(H19)
2.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C12(H12), C14(H14), C8(H8), C6(H6), C2(H2), C17(H17), C15(H15),
 C16(H16), C11(H11), C3(H3), C4(H4), C9(H9), C10(H10), C5(H5)
2.c Idealised Me refined as rotating group:
 C20(H20a,H20b,H20c), C21(H21a,H21b,H21c)
;
_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
I1 I 0.08917(2) 0.41881(2) 0.60708(2) 0.05753(7) Uani 1 1 d . . . . .
I2 I 0.15754(2) 0.77394(2) 0.56865(2) 0.05845(7) Uani 1 1 d . . . . .
Cu1 Cu 0.05572(3) 0.60156(3) 0.52845(2) 0.06205(10) Uani 1 1 d . . . . .
P1 P 0.35040(4) 0.62854(4) 0.28231(3) 0.03095(10) Uani 1 1 d . . . . .
C13 C 0.41946(17) 0.75010(15) 0.32267(12) 0.0334(4) Uani 1 1 d . . . . .
C7 C 0.45535(17) 0.53311(15) 0.25136(13) 0.0356(4) Uani 1 1 d . . . . .
C19 C 0.26977(18) 0.56731(15) 0.36624(13) 0.0360(4) Uani 1 1 d . . . . .
H19 H 0.209945 0.618146 0.380969 0.043 Uiso 1 1 calc R U . . .
C18 C 0.3652(2) 0.81442(17) 0.38079(14) 0.0417(4) Uani 1 1 d . . . . .
H18 H 0.297028 0.791655 0.402570 0.050 Uiso 1 1 calc R U . . .
C12 C 0.55823(18) 0.52030(17) 0.30305(15) 0.0429(5) Uani 1 1 d . . . . .
H12 H 0.576630 0.567012 0.349215 0.052 Uiso 1 1 calc R U . . .
C1 C 0.25578(17) 0.66517(15) 0.18875(13) 0.0355(4) Uani 1 1 d . . . . .
C14 C 0.5209(2) 0.78499(17) 0.28992(15) 0.0435(5) Uani 1 1 d . . . . .
H14 H 0.557117 0.742478 0.250599 0.052 Uiso 1 1 calc R U . . .
C8 C 0.4285(2) 0.46316(18) 0.18195(15) 0.0449(5) Uani 1 1 d . . . . .
H8 H 0.359819 0.470877 0.147404 0.054 Uiso 1 1 calc R U . . .
C20 C 0.2104(2) 0.46426(17) 0.33099(16) 0.0471(5) Uani 1 1 d . . . . .
H20A H 0.162239 0.480754 0.279227 0.071 Uiso 1 1 calc R U . . .
H20B H 0.164029 0.434978 0.374085 0.071 Uiso 1 1 calc R U . . .
H20C H 0.267627 0.412547 0.317594 0.071 Uiso 1 1 calc R U . . .
C21 C 0.3477(2) 0.5447(2) 0.44876(15) 0.0491(5) Uani 1 1 d . . . . .
H21A H 0.407539 0.495555 0.435601 0.074 Uiso 1 1 calc R U . . .
H21B H 0.302995 0.513629 0.492058 0.074 Uiso 1 1 calc R U . . .
H21C H 0.381648 0.610895 0.470442 0.074 Uiso 1 1 calc R U . . .
C6 C 0.3014(2) 0.68102(18) 0.10935(15) 0.0458(5) Uani 1 1 d . . . . .
H6 H 0.379387 0.669007 0.104022 0.055 Uiso 1 1 calc R U . . .
C2 C 0.13949(19) 0.68578(17) 0.19702(16) 0.0439(5) Uani 1 1 d . . . . .
H2 H 0.108308 0.676070 0.250162 0.053 Uiso 1 1 calc R U . . .
C17 C 0.4134(2) 0.91305(18) 0.40623(16) 0.0509(6) Uani 1 1 d . . . . .
H17 H 0.377299 0.956533 0.444961 0.061 Uiso 1 1 calc R U . . .
C15 C 0.5678(2) 0.88350(19) 0.31613(18) 0.0524(6) Uani 1 1 d . . . . .
H15 H 0.635705 0.907098 0.294354 0.063 Uiso 1 1 calc R U . . .
C16 C 0.5143(2) 0.94622(19) 0.37415(17) 0.0544(6) Uani 1 1 d . . . . .
H16 H 0.546636 1.011844 0.391924 0.065 Uiso 1 1 calc R U . . .
C11 C 0.6327(2) 0.4380(2) 0.28551(19) 0.0541(6) Uani 1 1 d . . . . .
H11 H 0.701290 0.429256 0.320069 0.065 Uiso 1 1 calc R U . . .
C3 C 0.0706(2) 0.72110(18) 0.1246(2) 0.0553(6) Uani 1 1 d . . . . .
H3 H -0.007036 0.735475 0.129487 0.066 Uiso 1 1 calc R U . . .
C4 C 0.1165(3) 0.7348(2) 0.04625(18) 0.0594(7) Uani 1 1 d . . . . .
H4 H 0.069623 0.757924 -0.001814 0.071 Uiso 1 1 calc R U . . .
C9 C 0.5053(2) 0.3820(2) 0.16497(18) 0.0558(6) Uani 1 1 d . . . . .
H9 H 0.488660 0.336102 0.118000 0.067 Uiso 1 1 calc R U . . .
C10 C 0.6058(2) 0.3688(2) 0.2169(2) 0.0595(7) Uani 1 1 d . . . . .
H10 H 0.655876 0.312988 0.205696 0.071 Uiso 1 1 calc R U . . .
C5 C 0.2309(3) 0.7147(2) 0.03808(17) 0.0587(7) Uani 1 1 d . . . . .
H5 H 0.261177 0.723767 -0.015474 0.070 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
I1 Cu1 2.5883(4) . ?
I1 Cu1 2.5914(5) 3_566 ?
I2 Cu1 2.5014(4) . ?
Cu1 Cu1 2.9388(7) 3_566 ?
P1 C13 1.7983(19) . ?
P1 C7 1.7939(19) . ?
P1 C19 1.824(2) . ?
P1 C1 1.802(2) . ?
C13 C18 1.389(3) . ?
C13 C14 1.390(3) . ?
C7 C12 1.394(3) . ?
C7 C8 1.394(3) . ?
C19 H19 0.9800 . ?
C19 C20 1.534(3) . ?
C19 C21 1.529(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.391(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.381(3) . ?
C1 C6 1.387(3) . ?
C1 C2 1.394(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.387(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.386(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C6 H6 0.9300 . ?
C6 C5 1.383(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.393(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.373(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.373(4) . ?
C16 H16 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.381(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.370(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.374(4) . ?
C10 H10 0.9300 . ?
C5 H5 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
Cu1 I1 Cu1 69.134(14) . 3_566 ?
I1 Cu1 I1 110.866(14) . 3_566 ?
I1 Cu1 Cu1 55.383(13) 3_566 3_566 ?
I1 Cu1 Cu1 55.483(12) . 3_566 ?
I2 Cu1 I1 125.728(17) . . ?
I2 Cu1 I1 123.272(15) . 3_566 ?
I2 Cu1 Cu1 176.43(2) . 3_566 ?
C13 P1 C19 110.23(9) . . ?
C13 P1 C1 107.03(9) . . ?
C7 P1 C13 110.59(9) . . ?
C7 P1 C19 108.24(9) . . ?
C7 P1 C1 109.86(9) . . ?
C1 P1 C19 110.90(10) . . ?
C18 C13 P1 119.49(16) . . ?
C18 C13 C14 119.86(19) . . ?
C14 C13 P1 120.37(15) . . ?
C12 C7 P1 119.72(15) . . ?
C12 C7 C8 119.83(18) . . ?
C8 C7 P1 120.01(16) . . ?
P1 C19 H19 108.1 . . ?
C20 C19 P1 109.86(15) . . ?
C20 C19 H19 108.1 . . ?
C21 C19 P1 111.21(15) . . ?
C21 C19 H19 108.1 . . ?
C21 C19 C20 111.28(18) . . ?
C13 C18 H18 120.2 . . ?
C13 C18 C17 119.6(2) . . ?
C17 C18 H18 120.2 . . ?
C7 C12 H12 120.1 . . ?
C11 C12 C7 119.8(2) . . ?
C11 C12 H12 120.1 . . ?
C6 C1 P1 119.32(16) . . ?
C6 C1 C2 119.9(2) . . ?
C2 C1 P1 120.63(16) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.7(2) . . ?
C15 C14 H14 120.1 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.3(2) . . ?
C9 C8 H8 120.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.0(2) . . ?
C5 C6 H6 120.0 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.1(2) . . ?
C3 C2 H2 120.4 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.0(2) . . ?
C16 C17 H17 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.1(2) . . ?
C16 C15 H15 120.0 . . ?
C17 C16 H16 119.7 . . ?
C15 C16 C17 120.7(2) . . ?
C15 C16 H16 119.7 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.2(2) . . ?
C10 C11 H11 119.9 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(2) . . ?
C5 C4 H4 119.7 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(2) . . ?
C10 C9 H9 119.7 . . ?
C11 C10 H10 119.9 . . ?
C9 C10 C11 120.2(2) . . ?
C9 C10 H10 119.9 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 H5 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
P1 C13 C18 C17 -174.39(17) . . . . ?
P1 C13 C14 C15 174.45(18) . . . . ?
P1 C7 C12 C11 172.02(19) . . . . ?
P1 C7 C8 C9 -172.79(19) . . . . ?
P1 C1 C6 C5 -176.56(18) . . . . ?
P1 C1 C2 C3 175.59(17) . . . . ?
C13 P1 C7 C12 40.7(2) . . . . ?
C13 P1 C7 C8 -146.95(18) . . . . ?
C13 P1 C19 C20 179.52(14) . . . . ?
C13 P1 C19 C21 -56.83(17) . . . . ?
C13 P1 C1 C6 79.68(18) . . . . ?
C13 P1 C1 C2 -95.28(17) . . . . ?
C13 C18 C17 C16 -0.2(3) . . . . ?
C13 C14 C15 C16 0.0(4) . . . . ?
C7 P1 C13 C18 -154.04(16) . . . . ?
C7 P1 C13 C14 32.1(2) . . . . ?
C7 P1 C19 C20 -59.41(17) . . . . ?
C7 P1 C19 C21 64.24(17) . . . . ?
C7 P1 C1 C6 -40.43(19) . . . . ?
C7 P1 C1 C2 144.61(16) . . . . ?
C7 C12 C11 C10 0.2(4) . . . . ?
C7 C8 C9 C10 1.4(4) . . . . ?
C19 P1 C13 C18 -34.38(19) . . . . ?
C19 P1 C13 C14 151.71(17) . . . . ?
C19 P1 C7 C12 -80.15(19) . . . . ?
C19 P1 C7 C8 92.20(19) . . . . ?
C19 P1 C1 C6 -160.05(16) . . . . ?
C19 P1 C1 C2 24.99(19) . . . . ?
C18 C13 C14 C15 0.6(3) . . . . ?
C18 C17 C16 C15 0.8(4) . . . . ?
C12 C7 C8 C9 -0.4(3) . . . . ?
C12 C11 C10 C9 0.7(4) . . . . ?
C1 P1 C13 C18 86.32(18) . . . . ?
C1 P1 C13 C14 -87.58(19) . . . . ?
C1 P1 C7 C12 158.62(17) . . . . ?
C1 P1 C7 C8 -29.0(2) . . . . ?
C1 P1 C19 C20 61.17(16) . . . . ?
C1 P1 C19 C21 -175.18(15) . . . . ?
C1 C6 C5 C4 1.5(4) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C14 C13 C18 C17 -0.5(3) . . . . ?
C14 C15 C16 C17 -0.7(4) . . . . ?
C8 C7 C12 C11 -0.3(3) . . . . ?
C8 C9 C10 C11 -1.5(4) . . . . ?
C6 C1 C2 C3 0.7(3) . . . . ?
C2 C1 C6 C5 -1.6(3) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?

_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 1.500
_oxdiff_exptl_absorpt_empirical_full_min 0.813
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2416433'
loop_
_audit_author_name
_audit_author_address
'C H O P Cu I'
;NEU
China
;
_audit_update_record             
;
2025-03-05 deposited with the CCDC.	2025-03-24 downloaded from the CCDC.
;
_audit_creation_date             2025-02-28
_audit_creation_method           
;
Olex2 1.3-alpha
(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         'Cu I3, 2(C21 H22 P), 0.623(H2 O)'
_chemical_formula_sum            'C42 H45.25 Cu I3 O0.62 P2'
_chemical_formula_weight         1066.17
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   10.1359(2)
_cell_length_b                   23.6427(4)
_cell_length_c                   17.8625(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.533(2)
_cell_angle_gamma                90
_cell_volume                     4178.57(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18866
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.845
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_colour_primary    colorless
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2081
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.824
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24712
_diffrn_reflns_point_group_measured_fraction_full 0.886
_diffrn_reflns_point_group_measured_fraction_max 0.669
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.976
_diffrn_reflns_theta_min         2.081
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.824
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       HyPix
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.620
_reflns_Friedel_fraction_full    0.771
_reflns_Friedel_fraction_max     0.512
_reflns_number_gt                8435
_reflns_number_total             8901
_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 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.007(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         8901
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0283
_refine_ls_restrained_S_all      4.403
_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)+(0.0404P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0690
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1-H1a = H1a-H1b
 0.85 with sigma of 0.02
 H1a-O1 = O1-H1b
 0.85 with sigma of 0.02
 H16-H16_$1 = H16_$1-H1b
 2.5 with sigma of 0.02
 O1-H1b
 1.388 with sigma of 0.04
 H1a-H1b
 1.388 with sigma of 0.04
3. Others
 Sof(O1)=Sof(H1a)=Sof(H1b)=FVAR(1)
4.a Riding coordinates:
 O1(H1a,H1b)
4.b Ternary CH refined with riding coordinates:
 C30(H30), C20(H20)
4.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C5(H5), C42(H42), C3(H3), C13(H13), C25(H25), C36(H36), C11(H11),
 C1(H1), C17(H17), C6(H6), C15(H15), C8(H8), C40(H40), C41(H41), C14(H14),
 C12(H12), C7(H7), C31(H31), C24(H24), C39(H39), C37(H37), C33(H33), C34(H34),
 C35(H35), C9(H9), C27(H27), C16(H16), C2(H2), C26(H26)
4.d Idealised Me refined as rotating group:
 C21(H21a,H21b,H21c), C29(H29a,H29b,H29c), C19(H19a,H19b,H19c), C28(H28a,H28b,
 H28c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I01 I -0.16209(3) 0.34880(2) 0.50191(2) 0.02825(8) Uani 1 1 d . . . . .
I02 I 0.16703(4) 0.46888(2) 0.49894(2) 0.03443(9) Uani 1 1 d . . . . .
I03 I 0.22377(4) 0.28882(2) 0.44732(2) 0.03614(9) Uani 1 1 d . . . . .
Cu1 Cu 0.07667(8) 0.36751(3) 0.48186(4) 0.03496(16) Uani 1 1 d . . . . .
P2 P 0.83923(12) 0.63197(5) 0.69974(7) 0.0182(2) Uani 1 1 d . . . . .
P1 P 0.42942(12) 0.58024(4) 0.27817(7) 0.0176(2) Uani 1 1 d . . . . .
C23 C 0.3875(5) 0.61339(19) 0.3602(3) 0.0201(9) Uani 1 1 d . . . . .
C38 C 0.7109(5) 0.68037(18) 0.7153(3) 0.0219(9) Uani 1 1 d . . . . .
C22 C 0.2862(5) 0.5913(2) 0.3940(3) 0.0265(10) Uani 1 1 d . . . . .
H22 H 0.244215 0.557370 0.376524 0.032 Uiso 1 1 calc R U . . .
C5 C 0.6340(5) 0.5682(2) 0.6113(3) 0.0268(10) Uani 1 1 d . . . . .
H5 H 0.575181 0.588264 0.634791 0.032 Uiso 1 1 calc R U . . .
C42 C 0.7065(6) 0.6971(2) 0.7893(3) 0.0266(10) Uani 1 1 d . . . . .
H42 H 0.765238 0.681177 0.831253 0.032 Uiso 1 1 calc R U . . .
C10 C 0.6071(5) 0.59006(18) 0.2835(3) 0.0206(9) Uani 1 1 d . . . . .
C4 C 0.7701(5) 0.58322(18) 0.6252(3) 0.0211(9) Uani 1 1 d . . . . .
C3 C 0.8587(5) 0.5537(2) 0.5879(3) 0.0260(10) Uani 1 1 d . . . . .
H3 H 0.948967 0.564265 0.595248 0.031 Uiso 1 1 calc R U . . .
C21 C 0.3601(6) 0.6751(2) 0.1862(3) 0.0301(11) Uani 1 1 d . . . . .
H21A H 0.334626 0.695425 0.227348 0.045 Uiso 1 1 calc R U . . .
H21B H 0.310852 0.689618 0.137992 0.045 Uiso 1 1 calc R U . . .
H21C H 0.455272 0.679564 0.189329 0.045 Uiso 1 1 calc R U . . .
C13 C 0.3822(6) 0.3880(2) 0.2771(4) 0.0366(14) Uani 1 1 d . . . . .
H13 H 0.378664 0.348672 0.277303 0.044 Uiso 1 1 calc R U . . .
C25 C 0.4489(5) 0.6649(2) 0.3862(3) 0.0258(10) Uani 1 1 d . . . . .
H25 H 0.515945 0.679691 0.363626 0.031 Uiso 1 1 calc R U . . .
C36 C 1.1643(6) 0.7337(2) 0.7123(4) 0.0324(12) Uani 1 1 d . . . . .
H36 H 1.232496 0.748395 0.750784 0.039 Uiso 1 1 calc R U . . .
C30 C 0.9064(5) 0.59146(19) 0.7861(3) 0.0223(9) Uani 1 1 d . . . . .
H30 H 0.942112 0.618167 0.827524 0.027 Uiso 1 1 calc R U . . .
C11 C 0.6571(5) 0.5941(2) 0.2169(3) 0.0268(10) Uani 1 1 d . . . . .
H11 H 0.597862 0.594618 0.169187 0.032 Uiso 1 1 calc R U . . .
C1 C 0.8838(6) 0.5968(2) 0.2932(4) 0.0343(12) Uani 1 1 d . . . . .
H1 H 0.976416 0.599394 0.296390 0.041 Uiso 1 1 calc R U . . .
C32 C 0.9705(5) 0.67375(19) 0.6734(3) 0.0217(9) Uani 1 1 d . . . . .
C17 C 0.4299(6) 0.4750(2) 0.3466(3) 0.0302(11) Uani 1 1 d . . . . .
H17 H 0.456445 0.493779 0.393159 0.036 Uiso 1 1 calc R U . . .
C6 C 0.5856(6) 0.5235(2) 0.5624(3) 0.0317(11) Uani 1 1 d . . . . .
H6 H 0.494717 0.513636 0.552972 0.038 Uiso 1 1 calc R U . . .
C15 C 0.3493(6) 0.4171(2) 0.2092(4) 0.0328(12) Uani 1 1 d . . . . .
H15 H 0.321523 0.397534 0.163321 0.039 Uiso 1 1 calc R U . . .
C8 C 0.6967(5) 0.5886(2) 0.3549(3) 0.0265(10) Uani 1 1 d . . . . .
H8 H 0.663392 0.585167 0.399238 0.032 Uiso 1 1 calc R U . . .
C20 C 0.3271(5) 0.61153(19) 0.1924(3) 0.0214(9) Uani 1 1 d . . . . .
H20 H 0.346591 0.591911 0.147674 0.026 Uiso 1 1 calc R U . . .
C29 C 0.7930(6) 0.5569(2) 0.8098(3) 0.0285(11) Uani 1 1 d . . . . .
H29A H 0.760894 0.528614 0.771646 0.043 Uiso 1 1 calc R U . . .
H29B H 0.719956 0.581676 0.814099 0.043 Uiso 1 1 calc R U . . .
H29C H 0.827594 0.538994 0.858273 0.043 Uiso 1 1 calc R U . . .
C40 C 0.5271(6) 0.7619(2) 0.7372(4) 0.0348(13) Uani 1 1 d . . . . .
H40 H 0.465047 0.789228 0.744649 0.042 Uiso 1 1 calc R U . . .
C19 C 0.1773(5) 0.6032(2) 0.1925(3) 0.0278(10) Uani 1 1 d . . . . .
H19A H 0.159945 0.563770 0.199109 0.042 Uiso 1 1 calc R U . . .
H19B H 0.123083 0.616102 0.144693 0.042 Uiso 1 1 calc R U . . .
H19C H 0.154947 0.624412 0.233881 0.042 Uiso 1 1 calc R U . . .
C41 C 0.6137(6) 0.7379(2) 0.7999(4) 0.0328(12) Uani 1 1 d . . . . .
H41 H 0.609675 0.749155 0.849283 0.039 Uiso 1 1 calc R U . . .
C18 C 0.3996(5) 0.50485(18) 0.2782(3) 0.0196(9) Uani 1 1 d . . . . .
C14 C 0.3575(5) 0.4766(2) 0.2089(3) 0.0262(10) Uani 1 1 d . . . . .
H14 H 0.335211 0.496569 0.163030 0.031 Uiso 1 1 calc R U . . .
C28 C 1.0222(6) 0.5533(2) 0.7751(3) 0.0298(11) Uani 1 1 d . . . . .
H28A H 1.059303 0.534016 0.822206 0.045 Uiso 1 1 calc R U . . .
H28B H 1.091164 0.575871 0.760388 0.045 Uiso 1 1 calc R U . . .
H28C H 0.988846 0.526085 0.735626 0.045 Uiso 1 1 calc R U . . .
C12 C 0.7970(6) 0.5975(2) 0.2221(4) 0.0345(13) Uani 1 1 d . . . . .
H12 H 0.830939 0.600278 0.177856 0.041 Uiso 1 1 calc R U . . .
C7 C 0.6750(6) 0.4936(2) 0.5276(3) 0.0342(12) Uani 1 1 d . . . . .
H7 H 0.643680 0.463159 0.495744 0.041 Uiso 1 1 calc R U . . .
C31 C 1.0713(5) 0.6961(2) 0.7309(3) 0.0266(10) Uani 1 1 d . . . . .
H31 H 1.076523 0.685906 0.781755 0.032 Uiso 1 1 calc R U . . .
C24 C 0.2488(6) 0.6205(2) 0.4538(3) 0.0324(12) Uani 1 1 d . . . . .
H24 H 0.182177 0.605825 0.476800 0.039 Uiso 1 1 calc R U . . .
C39 C 0.5326(6) 0.7454(2) 0.6634(4) 0.0331(12) Uani 1 1 d . . . . .
H39 H 0.474205 0.761663 0.621588 0.040 Uiso 1 1 calc R U . . .
C37 C 0.6249(5) 0.7046(2) 0.6514(3) 0.0285(11) Uani 1 1 d . . . . .
H37 H 0.629348 0.693609 0.601986 0.034 Uiso 1 1 calc R U . . .
C33 C 0.9605(6) 0.6902(2) 0.5971(3) 0.0278(10) Uani 1 1 d . . . . .
H33 H 0.891521 0.676125 0.558552 0.033 Uiso 1 1 calc R U . . .
C34 C 1.0546(6) 0.7278(2) 0.5797(3) 0.0324(12) Uani 1 1 d . . . . .
H34 H 1.049355 0.738622 0.529027 0.039 Uiso 1 1 calc R U . . .
C35 C 1.1561(6) 0.7494(2) 0.6371(4) 0.0345(12) Uani 1 1 d . . . . .
H35 H 1.218942 0.774481 0.625015 0.041 Uiso 1 1 calc R U . . .
C9 C 0.8357(6) 0.5922(2) 0.3601(4) 0.0334(12) Uani 1 1 d . . . . .
H9 H 0.895345 0.591608 0.407634 0.040 Uiso 1 1 calc R U . . .
C27 C 0.3109(6) 0.6714(2) 0.4793(3) 0.0340(12) Uani 1 1 d . . . . .
H27 H 0.285824 0.690718 0.519396 0.041 Uiso 1 1 calc R U . . .
C16 C 0.4200(7) 0.4171(2) 0.3442(4) 0.0395(14) Uani 1 1 d . . . . .
H16 H 0.439818 0.396947 0.390036 0.047 Uiso 1 1 calc DR U . . .
C2 C 0.8088(6) 0.5088(2) 0.5401(3) 0.0330(12) Uani 1 1 d . . . . .
H2 H 0.866917 0.488667 0.516193 0.040 Uiso 1 1 calc R U . . .
C26 C 0.4107(6) 0.6938(2) 0.4449(3) 0.0324(12) Uani 1 1 d . . . . .
H26 H 0.451250 0.728115 0.461742 0.039 Uiso 1 1 calc R U . . .
O1 O 0.4970(9) 0.6190(4) 0.0444(5) 0.060(3) Uani 0.623(18) 1 d D . P . .
H1A H 0.426900 0.647699 0.017573 0.072 Uiso 0.623(18) 1 d DR U P . .
H1B H 0.500160 0.598349 0.001163 0.072 Uiso 0.623(18) 1 d DR 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
I01 Cu1 2.5606(8) . ?
I02 Cu1 2.5604(7) . ?
I03 Cu1 2.5425(8) . ?
P2 C38 1.799(5) . ?
P2 C4 1.786(5) . ?
P2 C30 1.818(5) . ?
P2 C32 1.800(5) . ?
P1 C23 1.793(5) . ?
P1 C10 1.798(5) . ?
P1 C20 1.812(5) . ?
P1 C18 1.808(4) . ?
C23 C22 1.399(7) . ?
C23 C25 1.400(6) . ?
C38 C42 1.389(7) . ?
C38 C37 1.399(7) . ?
C22 H22 0.9300 . ?
C22 C24 1.393(7) . ?
C5 H5 0.9300 . ?
C5 C4 1.393(7) . ?
C5 C6 1.391(7) . ?
C42 H42 0.9300 . ?
C42 C41 1.389(7) . ?
C10 C11 1.393(7) . ?
C10 C8 1.396(8) . ?
C4 C3 1.413(7) . ?
C3 H3 0.9300 . ?
C3 C2 1.387(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 C20 1.548(7) . ?
C13 H13 0.9300 . ?
C13 C15 1.370(9) . ?
C13 C16 1.363(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.376(7) . ?
C36 H36 0.9300 . ?
C36 C31 1.387(7) . ?
C36 C35 1.378(9) . ?
C30 H30 0.9800 . ?
C30 C29 1.541(7) . ?
C30 C28 1.526(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.403(8) . ?
C1 H1 0.9300 . ?
C1 C12 1.379(9) . ?
C1 C9 1.389(9) . ?
C32 C31 1.387(7) . ?
C32 C33 1.399(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.387(7) . ?
C17 C16 1.373(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.397(8) . ?
C15 H15 0.9300 . ?
C15 C14 1.409(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.395(8) . ?
C20 H20 0.9800 . ?
C20 C19 1.532(7) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C40 H40 0.9300 . ?
C40 C41 1.386(9) . ?
C40 C39 1.389(9) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C41 H41 0.9300 . ?
C18 C14 1.391(7) . ?
C14 H14 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C12 H12 0.9300 . ?
C7 H7 0.9300 . ?
C7 C2 1.374(9) . ?
C31 H31 0.9300 . ?
C24 H24 0.9300 . ?
C24 C27 1.389(8) . ?
C39 H39 0.9300 . ?
C39 C37 1.392(8) . ?
C37 H37 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.388(8) . ?
C34 H34 0.9300 . ?
C34 C35 1.383(9) . ?
C35 H35 0.9300 . ?
C9 H9 0.9300 . ?
C27 H27 0.9300 . ?
C27 C26 1.396(8) . ?
C16 H16 0.9300 . ?
C2 H2 0.9300 . ?
C26 H26 0.9300 . ?
O1 H1A 1.0225 . ?
O1 H1B 0.9213 . ?

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
I02 Cu1 I01 118.01(3) . . ?
I03 Cu1 I01 121.96(3) . . ?
I03 Cu1 I02 120.03(3) . . ?
C38 P2 C30 110.7(2) . . ?
C38 P2 C32 107.0(2) . . ?
C4 P2 C38 110.2(2) . . ?
C4 P2 C30 107.9(2) . . ?
C4 P2 C32 110.6(2) . . ?
C32 P2 C30 110.5(2) . . ?
C23 P1 C10 108.2(2) . . ?
C23 P1 C20 108.6(2) . . ?
C23 P1 C18 111.2(2) . . ?
C10 P1 C20 112.0(2) . . ?
C10 P1 C18 107.0(2) . . ?
C18 P1 C20 109.7(2) . . ?
C22 C23 P1 121.0(4) . . ?
C22 C23 C25 119.8(4) . . ?
C25 C23 P1 118.9(4) . . ?
C42 C38 P2 120.1(4) . . ?
C42 C38 C37 121.1(5) . . ?
C37 C38 P2 118.5(4) . . ?
C23 C22 H22 120.2 . . ?
C24 C22 C23 119.6(5) . . ?
C24 C22 H22 120.2 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C6 C5 C4 120.4(5) . . ?
C38 C42 H42 120.3 . . ?
C38 C42 C41 119.4(5) . . ?
C41 C42 H42 120.3 . . ?
C11 C10 P1 120.6(4) . . ?
C11 C10 C8 119.8(5) . . ?
C8 C10 P1 119.4(4) . . ?
C5 C4 P2 120.7(4) . . ?
C5 C4 C3 119.8(5) . . ?
C3 C4 P2 118.9(4) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 C4 119.0(5) . . ?
C2 C3 H3 120.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
C15 C13 H13 120.2 . . ?
C16 C13 H13 120.2 . . ?
C16 C13 C15 119.5(5) . . ?
C23 C25 H25 119.8 . . ?
C26 C25 C23 120.4(5) . . ?
C26 C25 H25 119.8 . . ?
C31 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C31 120.3(5) . . ?
P2 C30 H30 108.1 . . ?
C29 C30 P2 110.3(4) . . ?
C29 C30 H30 108.1 . . ?
C28 C30 P2 111.0(3) . . ?
C28 C30 H30 108.1 . . ?
C28 C30 C29 111.2(4) . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.8(5) . . ?
C12 C11 H11 120.1 . . ?
C12 C1 H1 119.3 . . ?
C12 C1 C9 121.3(5) . . ?
C9 C1 H1 119.3 . . ?
C31 C32 P2 118.8(4) . . ?
C31 C32 C33 120.1(5) . . ?
C33 C32 P2 120.4(4) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C16 C17 C18 118.7(5) . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.3(5) . . ?
C7 C6 H6 120.3 . . ?
C13 C15 H15 119.9 . . ?
C13 C15 C14 120.1(5) . . ?
C14 C15 H15 119.9 . . ?
C10 C8 H8 119.8 . . ?
C9 C8 C10 120.4(5) . . ?
C9 C8 H8 119.8 . . ?
P1 C20 H20 108.4 . . ?
C21 C20 P1 111.3(4) . . ?
C21 C20 H20 108.4 . . ?
C19 C20 P1 109.4(3) . . ?
C19 C20 C21 110.8(4) . . ?
C19 C20 H20 108.4 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C41 C40 H40 119.9 . . ?
C41 C40 C39 120.2(5) . . ?
C39 C40 H40 119.9 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C42 C41 H41 119.9 . . ?
C40 C41 C42 120.2(5) . . ?
C40 C41 H41 119.9 . . ?
C17 C18 P1 119.8(4) . . ?
C17 C18 C14 120.4(4) . . ?
C14 C18 P1 119.5(4) . . ?
C15 C14 H14 120.6 . . ?
C18 C14 C15 118.9(5) . . ?
C18 C14 H14 120.6 . . ?
C30 C28 H28A 109.5 . . ?
C30 C28 H28B 109.5 . . ?
C30 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C11 C12 H12 120.2 . . ?
C1 C12 C11 119.6(5) . . ?
C1 C12 H12 120.2 . . ?
C6 C7 H7 119.7 . . ?
C2 C7 C6 120.5(5) . . ?
C2 C7 H7 119.7 . . ?
C36 C31 H31 120.1 . . ?
C32 C31 C36 119.7(5) . . ?
C32 C31 H31 120.1 . . ?
C22 C24 H24 120.0 . . ?
C27 C24 C22 120.1(5) . . ?
C27 C24 H24 120.0 . . ?
C40 C39 H39 119.7 . . ?
C40 C39 C37 120.6(5) . . ?
C37 C39 H39 119.7 . . ?
C38 C37 H37 120.7 . . ?
C39 C37 C38 118.5(5) . . ?
C39 C37 H37 120.7 . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.3(5) . . ?
C34 C33 H33 120.4 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.4(5) . . ?
C35 C34 H34 119.8 . . ?
C36 C35 C34 120.1(5) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C1 C9 C8 119.1(5) . . ?
C1 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C24 C27 H27 119.9 . . ?
C24 C27 C26 120.3(5) . . ?
C26 C27 H27 119.9 . . ?
C13 C16 C17 122.3(6) . . ?
C13 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C3 C2 H2 119.5 . . ?
C7 C2 C3 121.0(5) . . ?
C7 C2 H2 119.5 . . ?
C25 C26 C27 119.9(5) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
H1A O1 H1B 96.1 . . ?

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
P2 C38 C42 C41 174.9(4) . . . . ?
P2 C38 C37 C39 -175.0(4) . . . . ?
P2 C4 C3 C2 168.5(4) . . . . ?
P2 C32 C31 C36 -172.5(4) . . . . ?
P2 C32 C33 C34 172.5(4) . . . . ?
P1 C23 C22 C24 -175.0(4) . . . . ?
P1 C23 C25 C26 174.6(4) . . . . ?
P1 C10 C11 C12 -175.2(4) . . . . ?
P1 C10 C8 C9 175.6(4) . . . . ?
P1 C18 C14 C15 172.9(4) . . . . ?
C23 P1 C10 C11 -149.3(4) . . . . ?
C23 P1 C10 C8 36.3(4) . . . . ?
C23 P1 C20 C21 63.9(4) . . . . ?
C23 P1 C20 C19 -58.9(4) . . . . ?
C23 P1 C18 C17 -38.8(5) . . . . ?
C23 P1 C18 C14 146.8(4) . . . . ?
C23 C22 C24 C27 0.6(9) . . . . ?
C23 C25 C26 C27 0.5(9) . . . . ?
C38 P2 C4 C5 -28.6(5) . . . . ?
C38 P2 C4 C3 160.6(4) . . . . ?
C38 P2 C30 C29 60.2(4) . . . . ?
C38 P2 C30 C28 -176.0(3) . . . . ?
C38 P2 C32 C31 86.1(4) . . . . ?
C38 P2 C32 C33 -84.7(4) . . . . ?
C38 C42 C41 C40 -0.5(8) . . . . ?
C22 C23 C25 C26 0.3(8) . . . . ?
C22 C24 C27 C26 0.2(9) . . . . ?
C5 C4 C3 C2 -2.4(7) . . . . ?
C5 C6 C7 C2 -1.4(9) . . . . ?
C42 C38 C37 C39 -1.1(7) . . . . ?
C10 P1 C23 C22 -147.2(4) . . . . ?
C10 P1 C23 C25 38.6(5) . . . . ?
C10 P1 C20 C21 -55.6(4) . . . . ?
C10 P1 C20 C19 -178.4(3) . . . . ?
C10 P1 C18 C17 79.3(5) . . . . ?
C10 P1 C18 C14 -95.1(4) . . . . ?
C10 C11 C12 C1 0.0(8) . . . . ?
C10 C8 C9 C1 -0.6(8) . . . . ?
C4 P2 C38 C42 141.1(4) . . . . ?
C4 P2 C38 C37 -44.9(4) . . . . ?
C4 P2 C30 C29 -60.5(4) . . . . ?
C4 P2 C30 C28 63.3(4) . . . . ?
C4 P2 C32 C31 -153.8(4) . . . . ?
C4 P2 C32 C33 35.4(5) . . . . ?
C4 C5 C6 C7 0.3(8) . . . . ?
C4 C3 C2 C7 1.3(8) . . . . ?
C13 C15 C14 C18 0.1(8) . . . . ?
C25 C23 C22 C24 -0.9(8) . . . . ?
C30 P2 C38 C42 21.8(5) . . . . ?
C30 P2 C38 C37 -164.2(4) . . . . ?
C30 P2 C4 C5 92.4(4) . . . . ?
C30 P2 C4 C3 -78.4(4) . . . . ?
C30 P2 C32 C31 -34.4(5) . . . . ?
C30 P2 C32 C33 154.7(4) . . . . ?
C11 C10 C8 C9 1.2(7) . . . . ?
C32 P2 C38 C42 -98.6(4) . . . . ?
C32 P2 C38 C37 75.4(4) . . . . ?
C32 P2 C4 C5 -146.7(4) . . . . ?
C32 P2 C4 C3 42.5(4) . . . . ?
C32 P2 C30 C29 178.5(3) . . . . ?
C32 P2 C30 C28 -57.7(4) . . . . ?
C32 C33 C34 C35 -0.8(8) . . . . ?
C17 C18 C14 C15 -1.4(8) . . . . ?
C6 C5 C4 P2 -169.1(4) . . . . ?
C6 C5 C4 C3 1.6(8) . . . . ?
C6 C7 C2 C3 0.6(9) . . . . ?
C15 C13 C16 C17 -1.7(10) . . . . ?
C8 C10 C11 C12 -0.9(7) . . . . ?
C20 P1 C23 C22 90.9(4) . . . . ?
C20 P1 C23 C25 -83.2(4) . . . . ?
C20 P1 C10 C11 -29.6(4) . . . . ?
C20 P1 C10 C8 156.1(4) . . . . ?
C20 P1 C18 C17 -159.0(4) . . . . ?
C20 P1 C18 C14 26.7(5) . . . . ?
C40 C39 C37 C38 0.5(8) . . . . ?
C41 C40 C39 C37 0.0(8) . . . . ?
C18 P1 C23 C22 -29.9(5) . . . . ?
C18 P1 C23 C25 155.9(4) . . . . ?
C18 P1 C10 C11 90.8(4) . . . . ?
C18 P1 C10 C8 -83.6(4) . . . . ?
C18 P1 C20 C21 -174.4(3) . . . . ?
C18 P1 C20 C19 62.8(4) . . . . ?
C18 C17 C16 C13 0.4(10) . . . . ?
C12 C1 C9 C8 -0.3(8) . . . . ?
C31 C36 C35 C34 0.2(8) . . . . ?
C31 C32 C33 C34 1.8(8) . . . . ?
C24 C27 C26 C25 -0.8(9) . . . . ?
C39 C40 C41 C42 0.0(8) . . . . ?
C37 C38 C42 C41 1.1(8) . . . . ?
C33 C32 C31 C36 -1.7(8) . . . . ?
C33 C34 C35 C36 -0.2(8) . . . . ?
C35 C36 C31 C32 0.7(8) . . . . ?
C9 C1 C12 C11 0.6(8) . . . . ?
C16 C13 C15 C14 1.4(9) . . . . ?
C16 C17 C18 P1 -173.1(5) . . . . ?
C16 C17 C18 C14 1.2(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
