# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

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

data_hubu-ll-ln-i
_database_code_depnum_ccdc_archive 'CCDC 2104870'
_audit_update_record             
;
2021-08-21 deposited with the CCDC.	2022-01-12 downloaded from the CCDC.
;
_audit_creation_date             2019-04-24
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.01.05 svn.r3372 for Rigaku Oxford Diffraction, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H28 Cu I P2'
_chemical_formula_sum            'C38 H28 Cu I P2'
_chemical_formula_weight         736.98
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O P Cu I'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4282(3)
_cell_length_b                   10.0360(3)
_cell_length_c                   16.8484(5)
_cell_angle_alpha                95.271(2)
_cell_angle_beta                 102.089(2)
_cell_angle_gamma                92.733(2)
_cell_volume                     1548.60(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11785
_cell_measurement_temperature    241(7)
_cell_measurement_theta_max      29.5550
_cell_measurement_theta_min      2.2430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.832
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_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  0.0460
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17623
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         2.043
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      241(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  74.00   0.50    9.59    --    7.96  57.00   0.00  178
  2  ω    -13.00  86.00   0.50    9.59    --    7.96  34.00 -90.00  198
  3  ω    -11.00  44.00   0.50    9.59    --    7.96  57.00-120.00  110
  4  ω    -70.00  15.00   0.50    9.59    --    7.96 -34.00 111.00  170
  5  ω    -26.00  11.00   0.50    9.59    --   -6.48 -99.00  90.00   74
  6  ω    -66.00  30.00   0.50    9.59    --    7.96 -57.00  30.00  192
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0612942000
_diffrn_orient_matrix_UB_12      0.0438044000
_diffrn_orient_matrix_UB_13      0.0191800000
_diffrn_orient_matrix_UB_21      -0.0461207000
_diffrn_orient_matrix_UB_22      0.0531280000
_diffrn_orient_matrix_UB_23      0.0032545000
_diffrn_orient_matrix_UB_31      -0.0079618000
_diffrn_orient_matrix_UB_32      -0.0178913000
_diffrn_orient_matrix_UB_33      0.0386720000
_diffrn_oxdiff_ac3_digest_frames 
;
011c29e75c3e7fc41d31ac703ba0e4c46f00046e99f
;
_diffrn_oxdiff_ac3_digest_hkl    
;
01ea468f68d272c019768d2d533aab956e119c
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5407
_reflns_number_total             6190
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07
_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 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.369
_refine_diff_density_min         -1.507
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0307
_refine_ls_restrained_S_all      1.187
_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)+(0.0549P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0978
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C42(H42), C4(H4), C36(H36), C11(H11), C7(H7), C26(H26), C29(H29), C21(H21),
 C5(H5), C6(H6), C32(H32), C17(H17), C20(H20), C41(H41), C19(H19), C40(H40),
 C38(H38), C15(H15), C35(H35), C28(H28), C34(H34), C27(H27), C18(H18), C33(H33),
  C13(H13), C39(H39), C12(H12), C14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.92282(2) 0.48848(2) 0.70856(2) 0.01828(9) Uani 1 1 d . . . . .
Cu2 Cu 0.70496(4) 0.61828(3) 0.72707(2) 0.01293(11) Uani 1 1 d . . . . .
P30 P 0.63760(8) 0.75843(7) 0.63280(4) 0.01106(16) Uani 1 1 d . . . . .
P9 P 0.61000(8) 0.56643(7) 0.83272(4) 0.01183(16) Uani 1 1 d . . . . .
C42 C 0.7981(3) 0.6761(3) 0.52020(17) 0.0163(6) Uani 1 1 d . . . . .
H42 H 0.872367 0.675273 0.566189 0.020 Uiso 1 1 calc R . . . .
C10 C 0.4686(3) 0.6689(3) 0.85898(17) 0.0143(6) Uani 1 1 d . . . . .
C4 C 0.7682(3) 0.5197(3) 0.98947(17) 0.0163(6) Uani 1 1 d . . . . .
H4 H 0.705400 0.444015 0.985741 0.020 Uiso 1 1 calc R . . . .
C36 C 0.4162(4) 0.9436(3) 0.62926(17) 0.0184(7) Uani 1 1 d . . . . .
H36 H 0.488880 1.012900 0.642861 0.022 Uiso 1 1 calc R . . . .
C25 C 0.8506(3) 0.9336(3) 0.73957(16) 0.0138(6) Uani 1 1 d . . . . .
C31 C 0.4532(3) 0.8116(3) 0.61834(16) 0.0130(6) Uani 1 1 d . . . . .
C24 C 0.7589(3) 0.9105(3) 0.66105(16) 0.0121(6) Uani 1 1 d . . . . .
C11 C 0.4829(4) 0.7430(3) 0.93495(18) 0.0180(6) Uani 1 1 d . . . . .
H11 H 0.565709 0.738197 0.975476 0.022 Uiso 1 1 calc R . . . .
C7 C 0.9573(3) 0.7463(3) 1.00238(17) 0.0168(6) Uani 1 1 d . . . . .
H7 H 1.020571 0.821989 1.007189 0.020 Uiso 1 1 calc R . . . .
C16 C 0.5448(3) 0.3922(3) 0.83443(15) 0.0125(6) Uani 1 1 d . . . . .
C26 C 0.9537(3) 1.0429(3) 0.75791(18) 0.0170(6) Uani 1 1 d . . . . .
H26 H 1.015005 1.056948 0.809341 0.020 Uiso 1 1 calc R . . . .
C3 C 0.7545(3) 0.5979(3) 0.92486(16) 0.0131(6) Uani 1 1 d . . . . .
C29 C 0.7725(3) 1.0013(3) 0.60446(17) 0.0171(6) Uani 1 1 d . . . . .
H29 H 0.712467 0.988191 0.552618 0.021 Uiso 1 1 calc R . . . .
C22 C 0.8458(3) 0.7885(3) 0.86215(16) 0.0145(6) Uani 1 1 d . . . . .
C21 C 0.4098(4) 0.3561(3) 0.84890(17) 0.0176(7) Uani 1 1 d . . . . .
H21 H 0.349636 0.422255 0.861059 0.021 Uiso 1 1 calc R . . . .
C23 C 0.8415(3) 0.8489(3) 0.80312(17) 0.0146(6) Uani 1 1 d . . . . .
C5 C 0.8755(4) 0.5540(3) 1.05984(16) 0.0175(6) Uani 1 1 d . . . . .
H5 H 0.885800 0.499749 1.102304 0.021 Uiso 1 1 calc R . . . .
C6 C 0.9663(3) 0.6674(3) 1.06679(17) 0.0196(7) Uani 1 1 d . . . . .
H6 H 1.034523 0.691915 1.115066 0.024 Uiso 1 1 calc R . . . .
C32 C 0.3410(3) 0.7093(3) 0.59638(18) 0.0186(7) Uani 1 1 d . . . . .
H32 H 0.363955 0.620623 0.588383 0.022 Uiso 1 1 calc R . . . .
C17 C 0.6352(3) 0.2931(3) 0.81622(16) 0.0155(6) Uani 1 1 d . . . . .
H17 H 0.725123 0.316825 0.805216 0.019 Uiso 1 1 calc R . . . .
C20 C 0.3631(4) 0.2209(3) 0.84540(17) 0.0198(7) Uani 1 1 d . . . . .
H20 H 0.271476 0.197105 0.854093 0.024 Uiso 1 1 calc R . . . .
C37 C 0.6602(3) 0.7107(3) 0.52907(16) 0.0133(6) Uani 1 1 d . . . . .
C41 C 0.8252(4) 0.6430(3) 0.44336(18) 0.0204(7) Uani 1 1 d . . . . .
H41 H 0.917993 0.622165 0.437932 0.025 Uiso 1 1 calc R . . . .
C19 C 0.4548(4) 0.1223(3) 0.82882(17) 0.0213(7) Uani 1 1 d . . . . .
H19 H 0.425055 0.032221 0.827297 0.026 Uiso 1 1 calc R . . . .
C8 C 0.8522(3) 0.7109(3) 0.93006(16) 0.0130(6) Uani 1 1 d . . . . .
C40 C 0.7152(4) 0.6408(3) 0.37497(18) 0.0218(7) Uani 1 1 d . . . . .
H40 H 0.733468 0.617920 0.323478 0.026 Uiso 1 1 calc R . . . .
C38 C 0.5486(4) 0.7075(3) 0.45962(17) 0.0205(7) Uani 1 1 d . . . . .
H38 H 0.455569 0.728427 0.464588 0.025 Uiso 1 1 calc R . . . .
C15 C 0.3432(4) 0.6780(3) 0.79989(18) 0.0193(7) Uani 1 1 d . . . . .
H15 H 0.332457 0.629570 0.748974 0.023 Uiso 1 1 calc R . . . .
C35 C 0.2721(4) 0.9724(3) 0.62002(19) 0.0214(7) Uani 1 1 d . . . . .
H35 H 0.248372 1.060869 0.627931 0.026 Uiso 1 1 calc R . . . .
C28 C 0.8737(4) 1.1105(3) 0.62420(18) 0.0200(7) Uani 1 1 d . . . . .
H28 H 0.879971 1.170644 0.586047 0.024 Uiso 1 1 calc R . . . .
C34 C 0.1621(4) 0.8696(3) 0.59889(18) 0.0209(7) Uani 1 1 d . . . . .
H34 H 0.065272 0.889016 0.593135 0.025 Uiso 1 1 calc R . . . .
C27 C 0.9656(4) 1.1301(3) 0.70078(18) 0.0191(7) Uani 1 1 d . . . . .
H27 H 1.035100 1.202074 0.713529 0.023 Uiso 1 1 calc R . . . .
C18 C 0.5904(4) 0.1582(3) 0.81454(17) 0.0196(7) Uani 1 1 d . . . . .
H18 H 0.651732 0.092122 0.803819 0.024 Uiso 1 1 calc R . . . .
C33 C 0.1980(4) 0.7384(3) 0.58654(19) 0.0227(7) Uani 1 1 d . . . . .
H33 H 0.124925 0.669615 0.571515 0.027 Uiso 1 1 calc R . . . .
C13 C 0.2494(4) 0.8308(3) 0.89071(19) 0.0212(7) Uani 1 1 d . . . . .
H13 H 0.176422 0.884471 0.901426 0.025 Uiso 1 1 calc R . . . .
C39 C 0.5774(4) 0.6728(3) 0.38301(18) 0.0246(8) Uani 1 1 d . . . . .
H39 H 0.503324 0.671159 0.336710 0.030 Uiso 1 1 calc R . . . .
C12 C 0.3742(4) 0.8236(3) 0.95023(18) 0.0225(7) Uani 1 1 d . . . . .
H12 H 0.385073 0.873238 1.000798 0.027 Uiso 1 1 calc R . . . .
C14 C 0.2339(4) 0.7578(3) 0.81521(19) 0.0215(7) Uani 1 1 d . . . . .
H14 H 0.150587 0.762153 0.774970 0.026 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu2 2.5421(4) . ?
Cu2 P30 2.2311(8) . ?
Cu2 P9 2.2435(8) . ?
P30 C31 1.817(3) . ?
P30 C24 1.827(3) . ?
P30 C37 1.828(3) . ?
P9 C10 1.824(3) . ?
P9 C16 1.830(3) . ?
P9 C3 1.830(3) . ?
C42 H42 0.9300 . ?
C42 C37 1.396(5) . ?
C42 C41 1.385(4) . ?
C10 C11 1.397(4) . ?
C10 C15 1.389(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.388(4) . ?
C4 C5 1.392(4) . ?
C36 H36 0.9300 . ?
C36 C31 1.392(4) . ?
C36 C35 1.382(5) . ?
C25 C24 1.413(4) . ?
C25 C26 1.398(4) . ?
C25 C23 1.440(4) . ?
C31 C32 1.404(4) . ?
C24 C29 1.398(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.386(5) . ?
C7 H7 0.9300 . ?
C7 C6 1.392(4) . ?
C7 C8 1.405(4) . ?
C16 C21 1.383(4) . ?
C16 C17 1.394(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.377(4) . ?
C3 C8 1.411(4) . ?
C29 H29 0.9300 . ?
C29 C28 1.387(4) . ?
C22 C23 1.206(4) . ?
C22 C8 1.434(4) . ?
C21 H21 0.9300 . ?
C21 C20 1.398(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.372(5) . ?
C6 H6 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.373(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.394(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.391(5) . ?
C37 C38 1.397(4) . ?
C41 H41 0.9300 . ?
C41 C40 1.377(5) . ?
C19 H19 0.9300 . ?
C19 C18 1.387(5) . ?
C40 H40 0.9300 . ?
C40 C39 1.384(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.391(4) . ?
C15 H15 0.9300 . ?
C15 C14 1.386(5) . ?
C35 H35 0.9300 . ?
C35 C34 1.394(5) . ?
C28 H28 0.9300 . ?
C28 C27 1.387(4) . ?
C34 H34 0.9300 . ?
C34 C33 1.383(5) . ?
C27 H27 0.9300 . ?
C18 H18 0.9300 . ?
C33 H33 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.387(5) . ?
C13 C14 1.385(4) . ?
C39 H39 0.9300 . ?
C12 H12 0.9300 . ?
C14 H14 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
P30 Cu2 I1 114.22(2) . . ?
P30 Cu2 P9 131.44(3) . . ?
P9 Cu2 I1 114.30(2) . . ?
C31 P30 Cu2 117.50(9) . . ?
C31 P30 C24 106.65(14) . . ?
C31 P30 C37 103.87(13) . . ?
C24 P30 Cu2 107.70(9) . . ?
C24 P30 C37 101.16(13) . . ?
C37 P30 Cu2 118.28(10) . . ?
C10 P9 Cu2 117.51(10) . . ?
C10 P9 C16 105.90(14) . . ?
C10 P9 C3 102.16(13) . . ?
C16 P9 Cu2 118.24(9) . . ?
C16 P9 C3 103.49(13) . . ?
C3 P9 Cu2 107.47(10) . . ?
C37 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C37 120.5(3) . . ?
C11 C10 P9 122.9(2) . . ?
C15 C10 P9 118.6(2) . . ?
C15 C10 C11 118.4(3) . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
C31 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C31 120.4(3) . . ?
C24 C25 C23 122.4(3) . . ?
C26 C25 C24 119.8(3) . . ?
C26 C25 C23 117.8(2) . . ?
C36 C31 P30 125.2(2) . . ?
C36 C31 C32 118.5(3) . . ?
C32 C31 P30 116.3(2) . . ?
C25 C24 P30 120.2(2) . . ?
C29 C24 P30 121.5(2) . . ?
C29 C24 C25 118.2(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.8 . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.7(3) . . ?
C8 C7 H7 120.2 . . ?
C21 C16 P9 123.2(2) . . ?
C21 C16 C17 119.7(3) . . ?
C17 C16 P9 117.0(2) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.8(3) . . ?
C27 C26 H26 119.6 . . ?
C4 C3 P9 123.3(2) . . ?
C4 C3 C8 119.6(3) . . ?
C8 C3 P9 117.0(2) . . ?
C24 C29 H29 119.4 . . ?
C28 C29 C24 121.2(3) . . ?
C28 C29 H29 119.4 . . ?
C23 C22 C8 177.2(3) . . ?
C16 C21 H21 119.7 . . ?
C16 C21 C20 120.6(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C23 C25 172.4(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C7 C6 H6 119.6 . . ?
C5 C6 C7 120.7(3) . . ?
C5 C6 H6 119.6 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.9(3) . . ?
C33 C32 H32 119.6 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.9(3) . . ?
C18 C17 H17 120.1 . . ?
C21 C20 H20 120.2 . . ?
C19 C20 C21 119.5(3) . . ?
C19 C20 H20 120.2 . . ?
C42 C37 P30 117.0(2) . . ?
C42 C37 C38 119.2(3) . . ?
C38 C37 P30 123.9(2) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 C42 120.2(3) . . ?
C40 C41 H41 119.9 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 120.1(3) . . ?
C18 C19 H19 120.0 . . ?
C7 C8 C3 119.3(3) . . ?
C7 C8 C22 120.1(3) . . ?
C3 C8 C22 120.6(2) . . ?
C41 C40 H40 120.1 . . ?
C41 C40 C39 119.9(3) . . ?
C39 C40 H40 120.1 . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.6(3) . . ?
C39 C38 H38 120.2 . . ?
C10 C15 H15 119.3 . . ?
C14 C15 C10 121.4(3) . . ?
C14 C15 H15 119.3 . . ?
C36 C35 H35 119.8 . . ?
C36 C35 C34 120.3(3) . . ?
C34 C35 H35 119.8 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.1(3) . . ?
C27 C28 H28 120.0 . . ?
C35 C34 H34 120.2 . . ?
C33 C34 C35 119.6(3) . . ?
C33 C34 H34 120.2 . . ?
C26 C27 C28 119.9(3) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C32 C33 C34 120.3(3) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C14 C13 C12 119.6(3) . . ?
C40 C39 C38 120.7(3) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C11 C12 C13 120.5(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C15 C14 H14 120.1 . . ?
C13 C14 C15 119.7(3) . . ?
C13 C14 H14 120.1 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.622
_oxdiff_exptl_absorpt_empirical_full_min 0.497
####################################################################### 
# 
# 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_s3-cl
_database_code_depnum_ccdc_archive 'CCDC 2104875'
_audit_update_record             
;
2021-08-21 deposited with the CCDC.	2022-01-12 downloaded from the CCDC.
;
_audit_creation_date             2020-08-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H32 Cl Cu O2 P2'
_chemical_formula_sum            'C40 H32 Cl Cu O2 P2'
_chemical_formula_weight         705.58
_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'
Cl Cl 0.1484 0.1585 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.3273(7)
_cell_length_b                   13.4397(7)
_cell_length_c                   14.4861(6)
_cell_angle_alpha                65.047(4)
_cell_angle_beta                 63.653(5)
_cell_angle_gamma                68.840(5)
_cell_volume                     2059.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7066
_cell_measurement_temperature    295
_cell_measurement_theta_max      27.2190
_cell_measurement_theta_min      4.1590
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.843
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18146
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.244
_diffrn_reflns_theta_min         3.305
_diffrn_ambient_temperature      295
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0353
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00  52.00   1.00   10.36    --  -15.92  77.00  90.00   95
  2  ω    -57.00  -2.00   1.00   10.36    --  -15.92 -57.00-120.00   55
  3  ω    -61.00   1.00   1.00   10.36    --  -15.92 -57.00 -30.00   62
  4  ω    -86.00 -45.00   1.00   10.36    --  -15.92 -19.00 -60.00   41
  5  ω    -18.00  13.00   1.00   10.36    --  -15.92 -19.00 -60.00   31
  6  ω    -11.00  15.00   1.00   10.36    --  -15.92  57.00 -90.00   26
  7  ω     -7.00  76.00   1.00   10.36    --   16.70  77.00-150.00   83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0504750000
_diffrn_orient_matrix_UB_12      -0.0165361000
_diffrn_orient_matrix_UB_13      0.0126941000
_diffrn_orient_matrix_UB_21      0.0334276000
_diffrn_orient_matrix_UB_22      0.0111735000
_diffrn_orient_matrix_UB_23      -0.0559541000
_diffrn_orient_matrix_UB_31      -0.0055852000
_diffrn_orient_matrix_UB_32      0.0561472000
_diffrn_orient_matrix_UB_33      -0.0042449000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6935
_reflns_number_total             9454
_reflns_odcompleteness_completeness 99.75
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         9454
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      1.041
_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)+(0.0747P)²+0.5833P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1492
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C19, C20
 with sigma for 1-2 distances of 0.0008 and sigma for 1-3 distances of 0.02
 C20, C21
 with sigma for 1-2 distances of 0.0008 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
C19 \\sim C20: within 2A with sigma of 0.0008 and sigma for terminal atoms of
0.02
C20 \\sim C21: within 2A with sigma of 0.0008 and sigma for terminal atoms of
0.02
4.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C4(H4), C1(H1), C3(H3), C2(H2), C34(H34), C13(H13), C40(H40),
 C33(H33), C18(H18), C28(H28), C39(H39), C24(H24), C30(H30), C19(H19), C38(H38),
  C22(H22), C25(H25), C32(H32), C36(H36), C37(H37), C27(H27), C26(H26),
 C31(H31), C20(H20), C21(H21)
4.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.51867(3) 0.52014(3) 0.22153(3) 0.03851(11) Uani 1 1 d . . . . .
P2 P 0.52071(6) 0.70591(5) 0.15676(6) 0.03187(16) Uani 1 1 d . . . . .
P1 P 0.39946(6) 0.41744(6) 0.36753(6) 0.03326(17) Uani 1 1 d . . . . .
Cl1 Cl 0.69520(6) 0.43168(6) 0.13198(6) 0.04666(19) Uani 1 1 d . . . . .
O1 O 0.1252(2) 0.19323(19) 0.40045(19) 0.0578(6) Uani 1 1 d . . . . .
O2 O 0.1221(2) 0.3060(2) 0.20834(19) 0.0590(6) Uani 1 1 d . . . . .
C6 C 0.5258(2) 0.7516(2) 0.0172(2) 0.0318(6) Uani 1 1 d . . . . .
C29 C 0.6378(2) 0.7554(2) 0.1448(2) 0.0352(6) Uani 1 1 d . . . . .
C5 C 0.4672(2) 0.6989(2) -0.0039(2) 0.0323(6) Uani 1 1 d . . . . .
C10 C 0.2468(2) 0.4192(2) 0.1760(2) 0.0374(6) Uani 1 1 d . . . . .
H10 H 0.2459 0.4600 0.1061 0.045 Uiso 1 1 calc R . . . .
C9 C 0.3112(2) 0.4427(2) 0.2167(2) 0.0324(6) Uani 1 1 d . . . . .
C7 C 0.4174(2) 0.6071(2) 0.0794(2) 0.0346(6) Uani 1 1 d . . . . .
C14 C 0.3126(2) 0.3829(2) 0.3217(2) 0.0347(6) Uani 1 1 d . . . . .
C4 C 0.4586(2) 0.7352(2) -0.1058(2) 0.0383(6) Uani 1 1 d . . . . .
H4 H 0.4187 0.7012 -0.1189 0.046 Uiso 1 1 calc R . . . .
C35 C 0.3927(2) 0.8023(2) 0.2156(2) 0.0368(6) Uani 1 1 d . . . . .
C11 C 0.1851(2) 0.3359(2) 0.2396(2) 0.0416(7) Uani 1 1 d . . . . .
C8 C 0.3737(2) 0.5300(2) 0.1454(2) 0.0353(6) Uani 1 1 d . . . . .
C1 C 0.5786(3) 0.8368(2) -0.0676(2) 0.0398(7) Uani 1 1 d . . . . .
H1 H 0.6189 0.8714 -0.0556 0.048 Uiso 1 1 calc R . . . .
C3 C 0.5091(3) 0.8214(2) -0.1875(2) 0.0419(7) Uani 1 1 d . . . . .
H3 H 0.5013 0.8468 -0.2550 0.050 Uiso 1 1 calc R . . . .
C2 C 0.5715(3) 0.8707(2) -0.1700(2) 0.0434(7) Uani 1 1 d . . . . .
H2 H 0.6086 0.9263 -0.2265 0.052 Uiso 1 1 calc R . . . .
C23 C 0.4605(2) 0.2804(2) 0.4458(2) 0.0369(6) Uani 1 1 d . . . . .
C17 C 0.2960(3) 0.4841(2) 0.4705(2) 0.0403(7) Uani 1 1 d . . . . .
C34 C 0.6311(3) 0.8686(2) 0.1235(3) 0.0451(7) Uani 1 1 d . . . . .
H34 H 0.5640 0.9212 0.1182 0.054 Uiso 1 1 calc R . . . .
C13 C 0.2499(2) 0.2986(2) 0.3851(2) 0.0381(6) Uani 1 1 d . . . . .
H13 H 0.2502 0.2583 0.4553 0.046 Uiso 1 1 calc R . . . .
C40 C 0.3314(3) 0.8923(3) 0.1564(3) 0.0480(8) Uani 1 1 d . . . . .
H40 H 0.3542 0.9059 0.0823 0.058 Uiso 1 1 calc R . . . .
C12 C 0.1876(2) 0.2738(2) 0.3457(2) 0.0400(7) Uani 1 1 d . . . . .
C33 C 0.7238(3) 0.9024(3) 0.1104(3) 0.0556(9) Uani 1 1 d . . . . .
H33 H 0.7193 0.9782 0.0949 0.067 Uiso 1 1 calc R . . . .
C18 C 0.3352(3) 0.5031(3) 0.5334(3) 0.0625(10) Uani 1 1 d . . . . .
H18 H 0.4118 0.4768 0.5278 0.075 Uiso 1 1 calc R . . . .
C28 C 0.5666(3) 0.2261(3) 0.3919(3) 0.0510(8) Uani 1 1 d . . . . .
H28 H 0.6071 0.2629 0.3209 0.061 Uiso 1 1 calc R . . . .
C39 C 0.2358(3) 0.9630(3) 0.2061(3) 0.0615(10) Uani 1 1 d . . . . .
H39 H 0.1951 1.0235 0.1654 0.074 Uiso 1 1 calc R . . . .
C24 C 0.4039(3) 0.2242(3) 0.5529(3) 0.0510(8) Uani 1 1 d . . . . .
H24 H 0.3329 0.2602 0.5910 0.061 Uiso 1 1 calc R . . . .
C30 C 0.7382(3) 0.6800(3) 0.1531(3) 0.0529(8) Uani 1 1 d . . . . .
H30 H 0.7445 0.6043 0.1665 0.064 Uiso 1 1 calc R . . . .
C19 C 0.2570(4) 0.5634(3) 0.6074(3) 0.0771(8) Uani 1 1 d . U . . .
H19 H 0.2829 0.5766 0.6503 0.093 Uiso 1 1 calc R . . . .
C38 C 0.2019(3) 0.9431(3) 0.3156(4) 0.0673(11) Uani 1 1 d . . . . .
H38 H 0.1381 0.9903 0.3491 0.081 Uiso 1 1 calc R . . . .
C22 C 0.1828(3) 0.5220(3) 0.4821(3) 0.0578(9) Uani 1 1 d . . . . .
H22 H 0.1545 0.5092 0.4407 0.069 Uiso 1 1 calc R . . . .
C25 C 0.4515(3) 0.1158(3) 0.6035(3) 0.0600(9) Uani 1 1 d . . . . .
H25 H 0.4124 0.0787 0.6750 0.072 Uiso 1 1 calc R . . . .
C32 C 0.8220(3) 0.8265(4) 0.1196(3) 0.0647(10) Uani 1 1 d . . . . .
H32 H 0.8841 0.8500 0.1110 0.078 Uiso 1 1 calc R . . . .
C36 C 0.3568(3) 0.7826(3) 0.3265(3) 0.0582(9) Uani 1 1 d . . . . .
H36 H 0.3965 0.7217 0.3680 0.070 Uiso 1 1 calc R . . . .
C37 C 0.2619(4) 0.8539(4) 0.3753(3) 0.0770(12) Uani 1 1 d . . . . .
H37 H 0.2387 0.8409 0.4494 0.092 Uiso 1 1 calc R . . . .
C27 C 0.6136(3) 0.1165(3) 0.4432(3) 0.0676(11) Uani 1 1 d . . . . .
H27 H 0.6844 0.0798 0.4056 0.081 Uiso 1 1 calc R . . . .
C26 C 0.5567(3) 0.0631(3) 0.5477(3) 0.0657(10) Uani 1 1 d . . . . .
H26 H 0.5891 -0.0098 0.5817 0.079 Uiso 1 1 calc R . . . .
C31 C 0.8286(3) 0.7144(3) 0.1420(4) 0.0709(12) Uani 1 1 d . . . . .
H31 H 0.8951 0.6620 0.1496 0.085 Uiso 1 1 calc R . . . .
C16 C 0.1177(4) 0.1325(3) 0.5093(3) 0.0755(12) Uani 1 1 d . . . . .
H16A H 0.1929 0.0933 0.5121 0.113 Uiso 1 1 calc GR . . . .
H16B H 0.0702 0.0793 0.5390 0.113 Uiso 1 1 calc GR . . . .
H16C H 0.0847 0.1835 0.5508 0.113 Uiso 1 1 calc GR . . . .
C20 C 0.1482(4) 0.6007(4) 0.6158(4) 0.0795(8) Uani 1 1 d . U . . .
H20 H 0.0981 0.6417 0.6631 0.095 Uiso 1 1 calc R . . . .
C15 C 0.1134(4) 0.3702(5) 0.1055(4) 0.0947(16) Uani 1 1 d . . . . .
H15A H 0.1835 0.3497 0.0505 0.142 Uiso 1 1 calc GR . . . .
H15B H 0.0997 0.4485 0.0959 0.142 Uiso 1 1 calc GR . . . .
H15C H 0.0510 0.3561 0.0997 0.142 Uiso 1 1 calc GR . . . .
C21 C 0.1100(4) 0.5797(4) 0.5562(4) 0.0798(8) Uani 1 1 d . U . . .
H21 H 0.0326 0.6043 0.5645 0.096 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P2 2.2726(7) . ?
Cu1 P1 2.2450(8) . ?
Cu1 Cl1 2.2813(8) . ?
P2 C6 1.825(3) . ?
P2 C29 1.822(3) . ?
P2 C35 1.833(3) . ?
P1 C14 1.825(3) . ?
P1 C23 1.821(3) . ?
P1 C17 1.827(3) . ?
O1 C12 1.354(3) . ?
O1 C16 1.413(4) . ?
O2 C11 1.343(4) . ?
O2 C15 1.406(5) . ?
C6 C5 1.414(4) . ?
C6 C1 1.394(4) . ?
C29 C34 1.396(4) . ?
C29 C30 1.375(4) . ?
C5 C7 1.429(4) . ?
C5 C4 1.390(4) . ?
C10 C9 1.410(4) . ?
C10 C11 1.378(4) . ?
C9 C14 1.393(4) . ?
C9 C8 1.433(4) . ?
C7 C8 1.197(4) . ?
C14 C13 1.395(4) . ?
C4 C3 1.377(4) . ?
C35 C40 1.378(4) . ?
C35 C36 1.390(4) . ?
C11 C12 1.416(4) . ?
C1 C2 1.393(4) . ?
C3 C2 1.386(4) . ?
C23 C28 1.377(4) . ?
C23 C24 1.390(4) . ?
C17 C18 1.373(5) . ?
C17 C22 1.362(5) . ?
C34 C33 1.376(4) . ?
C13 C12 1.380(4) . ?
C40 C39 1.390(4) . ?
C33 C32 1.359(5) . ?
C18 C19 1.422(5) . ?
C28 C27 1.392(4) . ?
C39 C38 1.372(5) . ?
C24 C25 1.381(5) . ?
C30 C31 1.363(5) . ?
C19 C20 1.319(6) . ?
C38 C37 1.369(6) . ?
C22 C21 1.389(5) . ?
C25 C26 1.372(5) . ?
C32 C31 1.378(5) . ?
C36 C37 1.386(5) . ?
C27 C26 1.357(5) . ?
C20 C21 1.336(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Cu1 Cl1 106.47(3) . . ?
P1 Cu1 P2 132.67(3) . . ?
P1 Cu1 Cl1 119.39(3) . . ?
C6 P2 Cu1 104.99(8) . . ?
C6 P2 C35 102.40(13) . . ?
C29 P2 Cu1 121.77(9) . . ?
C29 P2 C6 103.78(12) . . ?
C29 P2 C35 103.20(12) . . ?
C35 P2 Cu1 118.20(9) . . ?
C14 P1 Cu1 108.12(9) . . ?
C14 P1 C17 104.89(13) . . ?
C23 P1 Cu1 118.63(9) . . ?
C23 P1 C14 102.76(13) . . ?
C23 P1 C17 103.70(13) . . ?
C17 P1 Cu1 117.06(9) . . ?
C12 O1 C16 117.8(3) . . ?
C11 O2 C15 116.7(3) . . ?
C5 C6 P2 116.63(19) . . ?
C1 C6 P2 124.8(2) . . ?
C1 C6 C5 118.5(3) . . ?
C34 C29 P2 122.2(2) . . ?
C30 C29 P2 119.4(2) . . ?
C30 C29 C34 118.3(3) . . ?
C6 C5 C7 120.0(2) . . ?
C4 C5 C6 120.3(2) . . ?
C4 C5 C7 119.7(2) . . ?
C11 C10 C9 120.2(3) . . ?
C10 C9 C8 116.8(2) . . ?
C14 C9 C10 120.5(2) . . ?
C14 C9 C8 122.7(2) . . ?
C8 C7 C5 176.5(3) . . ?
C9 C14 P1 117.7(2) . . ?
C9 C14 C13 118.7(3) . . ?
C13 C14 P1 123.6(2) . . ?
C3 C4 C5 120.1(3) . . ?
C40 C35 P2 123.9(2) . . ?
C40 C35 C36 118.8(3) . . ?
C36 C35 P2 117.3(2) . . ?
O2 C11 C10 125.0(3) . . ?
O2 C11 C12 115.6(3) . . ?
C10 C11 C12 119.4(3) . . ?
C7 C8 C9 172.5(3) . . ?
C2 C1 C6 120.6(3) . . ?
C4 C3 C2 120.5(3) . . ?
C3 C2 C1 120.0(3) . . ?
C28 C23 P1 117.1(2) . . ?
C28 C23 C24 118.3(3) . . ?
C24 C23 P1 124.4(2) . . ?
C18 C17 P1 118.7(3) . . ?
C22 C17 P1 122.2(2) . . ?
C22 C17 C18 118.9(3) . . ?
C33 C34 C29 120.0(3) . . ?
C12 C13 C14 121.4(3) . . ?
C35 C40 C39 120.9(3) . . ?
O1 C12 C11 114.5(3) . . ?
O1 C12 C13 125.7(3) . . ?
C13 C12 C11 119.8(3) . . ?
C32 C33 C34 120.8(3) . . ?
C17 C18 C19 119.2(4) . . ?
C23 C28 C27 120.4(3) . . ?
C38 C39 C40 119.7(4) . . ?
C25 C24 C23 120.9(3) . . ?
C31 C30 C29 121.1(3) . . ?
C20 C19 C18 120.7(4) . . ?
C37 C38 C39 120.0(3) . . ?
C17 C22 C21 119.6(4) . . ?
C26 C25 C24 119.6(3) . . ?
C33 C32 C31 119.5(3) . . ?
C37 C36 C35 119.9(4) . . ?
C38 C37 C36 120.7(4) . . ?
C26 C27 C28 120.3(3) . . ?
C27 C26 C25 120.4(3) . . ?
C30 C31 C32 120.4(3) . . ?
C19 C20 C21 119.9(4) . . ?
C20 C21 C22 121.7(4) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 528.5 88.9 dichloromethane

_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 2.149
_oxdiff_exptl_absorpt_empirical_full_min 0.589
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_4081
_database_code_depnum_ccdc_archive 'CCDC 2104876'
_audit_update_record             
;
2021-08-21 deposited with the CCDC.	2022-01-12 downloaded from the CCDC.
;
_audit_creation_date             2020-08-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H36 Cu I O4 P2'
_chemical_formula_sum            'C42 H36 Cu I O4 P2'
_chemical_formula_weight         857.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C172 H148 Br4 Cu4 O12 P8 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.33060(10)
_cell_length_b                   16.7868(2)
_cell_length_c                   18.7717(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.1760(10)
_cell_angle_gamma                90
_cell_volume                     3875.26(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11023
_cell_measurement_temperature    100.02(10)
_cell_measurement_theta_max      73.5210
_cell_measurement_theta_min      4.4370
_shelx_estimated_absorpt_T_max   0.854
_shelx_estimated_absorpt_T_min   0.736
_exptl_absorpt_coefficient_mu    8.149
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24047
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.409
_diffrn_reflns_theta_min         3.536
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.02(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     22.00  51.00   0.50    1.50    --   37.97 -57.00 -60.00   58
  2  ω     30.00  73.00   0.50    1.50    --   37.97-108.00  52.00   86
  3  ω     82.00 108.00   0.50    4.00    --  112.45-108.00  52.00   52
  4  ω    116.00 144.00   0.50    4.00    --  112.45 -61.00  30.00   56
  5  ω     67.00  93.00   0.50    4.00    --  112.45 -61.00  30.00   52
  6  ω     38.00 115.00   0.50    4.00    --  112.45-111.00 -90.00  154
  7  ω     29.00 108.00   0.50    4.00    --  112.45 -94.00  90.00  158
  8  ω     11.00 114.00   0.50    1.50    --   37.97  57.00-120.00  206
  9  ω    103.00 163.00   0.50    4.00    --  112.45 111.00 -90.00  120
 10  ω    100.00 169.00   0.50    4.00    --  112.45 111.00  60.00  138
 11  ω    115.00 178.00   0.50    4.00    --  112.45 108.00 149.00  126
 12  ω     81.00 177.00   0.50    4.00    --  112.45  61.00-150.00  192
 13  ω    -26.00   3.00   0.50    1.21    --    0.00 108.00 149.00   58
 14  ω    -26.00   0.00   0.50    1.50    --   37.97 -57.00 -60.00   52
 15  ω    -23.00  68.00   0.50    1.50    --   37.97 -57.00  30.00  182
 16  ω    -67.00 -42.00   0.50    1.50    --  -37.97 108.00 149.00   50
 17  ω    -88.00 -16.00   0.50    4.00    --  -98.50 108.00 149.00  144
 18  ω    -69.00 -21.00   0.50    4.00    --  -98.50  45.00 -30.00   96
 19  ω    -74.00 -48.00   0.50    4.00    --  -98.50 111.00 -60.00   52
 20  ω    -69.00  46.00   0.50    1.50    --  -37.97  37.00-150.00  230
 21  ω   -125.00-100.00   0.50    4.00    --  -98.50  45.00 -30.00   50
 22  ω   -134.00 -80.00   0.50    4.00    --  -98.50 -94.00-150.00  108
 23  ω   -166.00-140.00   0.50    4.00    --  -98.50 -94.00-150.00   52
 24  ω   -176.00 -82.00   0.50    4.00    --  -98.50 -94.00-180.00  188
 25  ω   -152.00-127.00   0.50    4.00    --  -98.50-108.00  52.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0015228000
_diffrn_orient_matrix_UB_12      -0.0171053000
_diffrn_orient_matrix_UB_13      0.0807358000
_diffrn_orient_matrix_UB_21      -0.0289307000
_diffrn_orient_matrix_UB_22      0.0876995000
_diffrn_orient_matrix_UB_23      0.0136185000
_diffrn_orient_matrix_UB_31      -0.1218239000
_diffrn_orient_matrix_UB_32      -0.0209996000
_diffrn_orient_matrix_UB_33      -0.0084673000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7037
_reflns_number_total             7608
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.074
_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     455
_refine_ls_number_reflns         7608
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0399P)²+4.0579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0790
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C8(H8), C38(H38), C5(H5), C32(H32), C39(H39), C15(H15), C30(H30),
 C40(H40), C33(H33), C29(H29), C28(H28), C36(H36), C42(H42), C26(H26), C27(H27),
  C24(H24), C41(H41), C23(H23), C34(H34), C35(H35), C20(H20), C22(H22), C21(H21)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C2(H2A,H2B,H2C), C18(H18A,H18B,H18C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.17851(3) 0.35446(2) 0.59782(2) 0.02376(9) Uani 1 1 d . . . . .
P2 P 0.28328(5) 0.31616(4) 0.51138(3) 0.01892(12) Uani 1 1 d . . . . .
P1 P 0.21783(5) 0.41828(4) 0.70137(3) 0.02033(13) Uani 1 1 d . . . . .
O3 O 0.15446(14) 0.50466(10) 0.25017(9) 0.0218(4) Uani 1 1 d . . . . .
O4 O 0.23036(15) 0.36433(11) 0.23347(10) 0.0247(4) Uani 1 1 d . . . . .
O2 O 0.00430(15) 0.73705(11) 0.68050(10) 0.0255(4) Uani 1 1 d . . . . .
C13 C 0.17312(18) 0.46196(14) 0.31160(14) 0.0197(5) Uani 1 1 d . . . . .
C12 C 0.15363(19) 0.48861(14) 0.37891(13) 0.0199(5) Uani 1 1 d . . . . .
H12 H 0.1225 0.5384 0.3846 0.024 Uiso 1 1 calc R . . . .
C16 C 0.22817(18) 0.36586(14) 0.43060(14) 0.0198(5) Uani 1 1 d . . . . .
C4 C 0.04766(19) 0.66258(14) 0.68140(14) 0.0215(5) Uani 1 1 d . . . . .
C14 C 0.21630(19) 0.38472(15) 0.30242(14) 0.0204(5) Uani 1 1 d . . . . .
C8 C 0.10521(19) 0.55057(15) 0.75559(14) 0.0207(5) Uani 1 1 d . . . . .
H8 H 0.1145 0.5269 0.8004 0.025 Uiso 1 1 calc R . . . .
C25 C 0.1925(2) 0.37047(15) 0.78618(14) 0.0221(5) Uani 1 1 d . . . . .
C11 C 0.18078(18) 0.44061(15) 0.43905(14) 0.0195(5) Uani 1 1 d . . . . .
C7 C 0.13944(19) 0.51015(15) 0.69611(14) 0.0205(5) Uani 1 1 d . . . . .
C9 C 0.14615(19) 0.50306(14) 0.56475(14) 0.0200(5) Uani 1 1 d . . . . .
C6 C 0.12185(19) 0.54531(15) 0.62825(14) 0.0210(5) Uani 1 1 d . . . . .
C38 C 0.4698(2) 0.39514(15) 0.46404(15) 0.0253(5) Uani 1 1 d . . . . .
H38 H 0.4261 0.4132 0.4249 0.030 Uiso 1 1 calc R . . . .
C10 C 0.16197(19) 0.47114(14) 0.50844(14) 0.0205(5) Uani 1 1 d . . . . .
C5 C 0.07872(19) 0.62227(15) 0.62189(14) 0.0210(5) Uani 1 1 d . . . . .
H5 H 0.0709 0.6466 0.5773 0.025 Uiso 1 1 calc R . . . .
C37 C 0.4252(2) 0.34916(14) 0.51624(14) 0.0212(5) Uani 1 1 d . . . . .
C32 C 0.3843(2) 0.18171(16) 0.45391(14) 0.0249(5) Uani 1 1 d . . . . .
H32 H 0.4375 0.2167 0.4403 0.030 Uiso 1 1 calc R . . . .
C3 C 0.05780(19) 0.62509(15) 0.74907(14) 0.0217(5) Uani 1 1 d . . . . .
C31 C 0.2966(2) 0.21078(14) 0.48884(14) 0.0216(5) Uani 1 1 d . . . . .
C17 C 0.1254(2) 0.58640(15) 0.25896(15) 0.0254(5) Uani 1 1 d . . . . .
H17A H 0.1256 0.6133 0.2139 0.038 Uiso 1 1 calc GR . . . .
H17B H 0.1770 0.6112 0.2927 0.038 Uiso 1 1 calc GR . . . .
H17C H 0.0541 0.5895 0.2762 0.038 Uiso 1 1 calc GR . . . .
C39 C 0.5804(2) 0.41404(16) 0.47050(16) 0.0271(5) Uani 1 1 d . . . . .
H39 H 0.6101 0.4449 0.4356 0.032 Uiso 1 1 calc R . . . .
C15 C 0.24358(19) 0.33794(15) 0.36123(14) 0.0219(5) Uani 1 1 d . . . . .
H15 H 0.2725 0.2874 0.3552 0.026 Uiso 1 1 calc R . . . .
C30 C 0.2348(2) 0.40119(16) 0.85144(15) 0.0257(5) Uani 1 1 d . . . . .
H30 H 0.2735 0.4488 0.8526 0.031 Uiso 1 1 calc R . . . .
C40 C 0.6459(2) 0.38723(16) 0.52828(16) 0.0280(6) Uani 1 1 d . . . . .
H40 H 0.7199 0.3986 0.5316 0.034 Uiso 1 1 calc R . . . .
C33 C 0.3932(2) 0.10120(17) 0.43925(15) 0.0300(6) Uani 1 1 d . . . . .
H33 H 0.4521 0.0825 0.4159 0.036 Uiso 1 1 calc R . . . .
C29 C 0.2194(2) 0.36101(17) 0.91482(15) 0.0278(6) Uani 1 1 d . . . . .
H29 H 0.2465 0.3823 0.9583 0.033 Uiso 1 1 calc R . . . .
C2 C -0.0014(2) 0.77758(16) 0.61304(15) 0.0287(6) Uani 1 1 d . . . . .
H2A H -0.0478 0.7484 0.5790 0.043 Uiso 1 1 calc GR . . . .
H2B H 0.0702 0.7813 0.5963 0.043 Uiso 1 1 calc GR . . . .
H2C H -0.0303 0.8301 0.6187 0.043 Uiso 1 1 calc GR . . . .
C28 C 0.1635(2) 0.28943(17) 0.91306(16) 0.0301(6) Uani 1 1 d . . . . .
H28 H 0.1538 0.2623 0.9553 0.036 Uiso 1 1 calc R . . . .
C19 C 0.3563(2) 0.45530(17) 0.72157(15) 0.0265(5) Uani 1 1 d . . . . .
C36 C 0.2184(2) 0.15701(16) 0.50974(17) 0.0299(6) Uani 1 1 d . . . . .
H36 H 0.1599 0.1754 0.5336 0.036 Uiso 1 1 calc R . . . .
C42 C 0.4912(2) 0.32453(17) 0.57541(15) 0.0263(5) Uani 1 1 d . . . . .
H42 H 0.4614 0.2953 0.6113 0.032 Uiso 1 1 calc R . . . .
C26 C 0.1363(2) 0.29849(16) 0.78472(16) 0.0269(6) Uani 1 1 d . . . . .
H26 H 0.1083 0.2774 0.7414 0.032 Uiso 1 1 calc R . . . .
C18 C 0.2686(2) 0.28526(16) 0.22174(16) 0.0304(6) Uani 1 1 d . . . . .
H18A H 0.2740 0.2769 0.1715 0.046 Uiso 1 1 calc GR . . . .
H18B H 0.2186 0.2475 0.2393 0.046 Uiso 1 1 calc GR . . . .
H18C H 0.3388 0.2783 0.2465 0.046 Uiso 1 1 calc GR . . . .
C27 C 0.1219(2) 0.25812(17) 0.84826(16) 0.0314(6) Uani 1 1 d . . . . .
H27 H 0.0844 0.2100 0.8472 0.038 Uiso 1 1 calc R . . . .
C1 C 0.0035(2) 0.62233(17) 0.86771(15) 0.0290(6) Uani 1 1 d . . . . .
H1A H -0.0373 0.5748 0.8559 0.043 Uiso 1 1 calc GR . . . .
H1B H -0.0353 0.6544 0.8997 0.043 Uiso 1 1 calc GR . . . .
H1C H 0.0732 0.6082 0.8903 0.043 Uiso 1 1 calc GR . . . .
C24 C 0.4377(2) 0.39837(19) 0.73507(16) 0.0310(6) Uani 1 1 d . . . . .
H24 H 0.4205 0.3445 0.7321 0.037 Uiso 1 1 calc R . . . .
C41 C 0.6011(2) 0.34338(17) 0.58119(16) 0.0298(6) Uani 1 1 d . . . . .
H41 H 0.6448 0.3264 0.6208 0.036 Uiso 1 1 calc R . . . .
C23 C 0.5440(2) 0.4217(2) 0.75284(17) 0.0393(7) Uani 1 1 d . . . . .
H23 H 0.5977 0.3834 0.7619 0.047 Uiso 1 1 calc R . . . .
C34 C 0.3144(3) 0.04825(17) 0.45929(18) 0.0358(7) Uani 1 1 d . . . . .
H34 H 0.3197 -0.0057 0.4488 0.043 Uiso 1 1 calc R . . . .
C35 C 0.2275(3) 0.07660(17) 0.4952(2) 0.0388(7) Uani 1 1 d . . . . .
H35 H 0.1751 0.0413 0.5094 0.047 Uiso 1 1 calc R . . . .
C20 C 0.3835(2) 0.5349(2) 0.7249(2) 0.0501(10) Uani 1 1 d . . . . .
H20 H 0.3302 0.5734 0.7151 0.060 Uiso 1 1 calc R . . . .
C22 C 0.5703(2) 0.5009(3) 0.7571(2) 0.0590(12) Uani 1 1 d . . . . .
H22 H 0.6416 0.5164 0.7694 0.071 Uiso 1 1 calc R . . . .
C21 C 0.4904(3) 0.5579(3) 0.7429(3) 0.0802(18) Uani 1 1 d . . . . .
H21 H 0.5082 0.6117 0.7454 0.096 Uiso 1 1 calc R . . . .
I1 I -0.01664(2) 0.29464(2) 0.58541(2) 0.02545(6) Uani 1 1 d . . . . .
O1 O 0.01830(15) 0.66654(11) 0.80367(10) 0.0261(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P2 2.2406(7) . ?
Cu1 P1 2.2415(8) . ?
Cu1 I1 2.6022(4) . ?
P2 C16 1.819(3) . ?
P2 C37 1.832(3) . ?
P2 C31 1.829(3) . ?
P1 C25 1.830(3) . ?
P1 C7 1.819(3) . ?
P1 C19 1.830(3) . ?
O3 C13 1.363(3) . ?
O3 C17 1.431(3) . ?
O4 C14 1.362(3) . ?
O4 C18 1.431(3) . ?
O2 C4 1.359(3) . ?
O2 C2 1.435(3) . ?
C13 C12 1.378(4) . ?
C13 C14 1.417(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.408(3) . ?
C16 C11 1.398(3) . ?
C16 C15 1.410(4) . ?
C4 C5 1.384(4) . ?
C4 C3 1.415(4) . ?
C14 C15 1.376(4) . ?
C8 H8 0.9300 . ?
C8 C7 1.398(4) . ?
C8 C3 1.382(4) . ?
C25 C30 1.395(4) . ?
C25 C26 1.393(4) . ?
C11 C10 1.434(4) . ?
C7 C6 1.406(4) . ?
C9 C6 1.437(4) . ?
C9 C10 1.214(4) . ?
C6 C5 1.399(3) . ?
C38 H38 0.9300 . ?
C38 C37 1.392(4) . ?
C38 C39 1.397(4) . ?
C5 H5 0.9300 . ?
C37 C42 1.391(4) . ?
C32 H32 0.9300 . ?
C32 C31 1.394(4) . ?
C32 C33 1.385(4) . ?
C3 O1 1.358(3) . ?
C31 C36 1.397(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C39 H39 0.9300 . ?
C39 C40 1.380(4) . ?
C15 H15 0.9300 . ?
C30 H30 0.9300 . ?
C30 C29 1.393(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.383(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.389(4) . ?
C29 H29 0.9300 . ?
C29 C28 1.384(4) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C28 H28 0.9300 . ?
C28 C27 1.389(4) . ?
C19 C24 1.396(4) . ?
C19 C20 1.378(4) . ?
C36 H36 0.9300 . ?
C36 C35 1.384(4) . ?
C42 H42 0.9300 . ?
C42 C41 1.389(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.394(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C27 H27 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 O1 1.436(3) . ?
C24 H24 0.9300 . ?
C24 C23 1.385(4) . ?
C41 H41 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.371(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.390(4) . ?
C35 H35 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.391(5) . ?
C22 H22 0.9300 . ?
C22 C21 1.385(5) . ?
C21 H21 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
P2 Cu1 P1 131.72(3) . . ?
P2 Cu1 I1 113.74(2) . . ?
P1 Cu1 I1 113.72(2) . . ?
C16 P2 Cu1 105.78(8) . . ?
C16 P2 C37 101.57(11) . . ?
C16 P2 C31 106.57(12) . . ?
C37 P2 Cu1 118.45(9) . . ?
C31 P2 Cu1 120.74(9) . . ?
C31 P2 C37 101.70(11) . . ?
C25 P1 Cu1 120.34(9) . . ?
C25 P1 C19 100.61(12) . . ?
C7 P1 Cu1 106.12(9) . . ?
C7 P1 C25 107.19(11) . . ?
C7 P1 C19 101.97(12) . . ?
C19 P1 Cu1 118.78(9) . . ?
C13 O3 C17 115.80(19) . . ?
C14 O4 C18 116.5(2) . . ?
C4 O2 C2 116.2(2) . . ?
O3 C13 C12 125.1(2) . . ?
O3 C13 C14 114.8(2) . . ?
C12 C13 C14 120.1(2) . . ?
C13 C12 H12 119.9 . . ?
C13 C12 C11 120.2(2) . . ?
C11 C12 H12 119.9 . . ?
C11 C16 P2 116.81(19) . . ?
C11 C16 C15 119.3(2) . . ?
C15 C16 P2 123.38(19) . . ?
O2 C4 C5 124.8(2) . . ?
O2 C4 C3 115.4(2) . . ?
C5 C4 C3 119.7(2) . . ?
O4 C14 C13 114.9(2) . . ?
O4 C14 C15 125.3(2) . . ?
C15 C14 C13 119.8(2) . . ?
C7 C8 H8 119.4 . . ?
C3 C8 H8 119.4 . . ?
C3 C8 C7 121.2(2) . . ?
C30 C25 P1 121.7(2) . . ?
C26 C25 P1 118.7(2) . . ?
C26 C25 C30 119.5(2) . . ?
C12 C11 C10 118.6(2) . . ?
C16 C11 C12 120.0(2) . . ?
C16 C11 C10 121.4(2) . . ?
C8 C7 P1 123.94(19) . . ?
C8 C7 C6 119.0(2) . . ?
C6 C7 P1 116.83(19) . . ?
C10 C9 C6 175.4(3) . . ?
C7 C6 C9 121.1(2) . . ?
C5 C6 C7 119.8(2) . . ?
C5 C6 C9 119.1(2) . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.9(3) . . ?
C39 C38 H38 120.1 . . ?
C9 C10 C11 174.7(3) . . ?
C4 C5 C6 120.6(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C38 C37 P2 123.9(2) . . ?
C42 C37 P2 116.78(19) . . ?
C42 C37 C38 119.3(2) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C33 C32 C31 120.7(3) . . ?
C8 C3 C4 119.4(2) . . ?
O1 C3 C4 115.9(2) . . ?
O1 C3 C8 124.7(2) . . ?
C32 C31 P2 122.2(2) . . ?
C32 C31 C36 118.7(2) . . ?
C36 C31 P2 119.0(2) . . ?
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.4(3) . . ?
C40 C39 H39 119.8 . . ?
C16 C15 H15 119.7 . . ?
C14 C15 C16 120.6(2) . . ?
C14 C15 H15 119.7 . . ?
C25 C30 H30 119.8 . . ?
C29 C30 C25 120.4(2) . . ?
C29 C30 H30 119.8 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.8(2) . . ?
C41 C40 H40 120.1 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(3) . . ?
C34 C33 H33 119.9 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 C30 119.9(3) . . ?
C28 C29 H29 120.0 . . ?
O2 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C29 C28 H28 120.0 . . ?
C29 C28 C27 120.1(3) . . ?
C27 C28 H28 120.0 . . ?
C24 C19 P1 116.9(2) . . ?
C20 C19 P1 124.0(2) . . ?
C20 C19 C24 119.1(3) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.5(3) . . ?
C35 C36 H36 119.7 . . ?
C37 C42 H42 119.8 . . ?
C41 C42 C37 120.3(3) . . ?
C41 C42 H42 119.8 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 119.9(3) . . ?
C27 C26 H26 120.0 . . ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
O4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C28 C27 C26 120.2(3) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
C19 C24 H24 119.8 . . ?
C23 C24 C19 120.4(3) . . ?
C23 C24 H24 119.8 . . ?
C40 C41 C42 120.2(3) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.3(3) . . ?
C22 C23 H23 119.9 . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.4(3) . . ?
C35 C34 H34 120.3 . . ?
C36 C35 C34 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.2(3) . . ?
C21 C20 H20 119.9 . . ?
C23 C22 H22 120.1 . . ?
C23 C22 C21 119.8(3) . . ?
C21 C22 H22 120.1 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.3(4) . . ?
C22 C21 H21 119.9 . . ?
C3 O1 C1 116.2(2) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 174.9 20.3 Methanol
2 0.500 0.500 1.000 174.9 20.3 Methanol

_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 1.887
_oxdiff_exptl_absorpt_empirical_full_min 0.640
####################################################################### 
# 
# 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_ln-s3-i
_database_code_depnum_ccdc_archive 'CCDC 2104873'
_audit_update_record             
;
2021-08-21 deposited with the CCDC.	2022-01-12 downloaded from the CCDC.
;
_audit_creation_date             2020-09-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H32 Cu I O2 P2'
_chemical_formula_sum            'C40 H32 Cu I O2 P2'
_chemical_formula_weight         797.03
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O P Cu'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.13200(10)
_cell_length_b                   12.5512(2)
_cell_length_c                   12.93080(10)
_cell_angle_alpha                91.4830(10)
_cell_angle_beta                 108.8900(10)
_cell_angle_gamma                113.9130(10)
_cell_volume                     1674.70(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18974
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.3300
_cell_measurement_theta_min      3.6540
_shelx_estimated_absorpt_T_max   0.835
_shelx_estimated_absorpt_T_min   0.767
_exptl_absorpt_coefficient_mu    9.334
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            34129
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.124
_diffrn_reflns_theta_min         3.674
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      8.00 115.00   0.50    0.34    --   37.97  57.00   0.00  214
  2  ω     90.00 115.00   0.50    0.34    --   37.97  57.00 -90.00   50
  3  ω    101.00 138.00   0.50    1.00    --  112.45 110.00 -62.00   74
  4  ω     81.00 171.00   0.50    1.00    --  112.45  30.00-180.00  180
  5  ω     64.00 112.00   0.50    1.00    --  112.45-111.00 -60.00   96
  6  ω     55.00 112.00   0.50    1.00    --  112.45-110.00-157.00  114
  7  ω     42.00  68.00   0.50    0.34    --   37.97-110.00-157.00   52
  8  ω     31.00  61.00   0.50    1.00    --  112.45-111.00 -60.00   60
  9  ω     27.00 103.00   0.50    1.00    --  112.45 -94.00   0.00  152
 10  ω     40.00  93.00   0.50    1.00    --  112.45 -94.00  30.00  106
 11  ω     57.00  93.00   0.50    1.00    --  112.45 -94.00 120.00   72
 12  ω     27.00  99.00   0.50    1.00    --  112.45 -94.00  90.00  144
 13  ω     12.00  39.00   0.50    0.34    --   37.97  57.00 -90.00   54
 14  ω     41.00  67.00   0.50    0.34    --   37.97  57.00 -90.00   52
 15  ω      5.00 112.00   0.50    0.34    --   37.97  77.00 -60.00  214
 16  ω     61.00 126.00   0.50    0.34    --   37.97 178.00-150.00  130
 17  ω     60.00 126.00   0.50    0.34    --   37.97 178.00 -30.00  132
 18  ω     73.00 113.00   0.50    0.34    --   37.97  57.00 150.00   80
 19  ω      9.00  70.00   0.50    0.34    --   37.97  57.00 150.00  122
 20  ω     -2.00  32.00   0.50    0.34    --   37.97  95.00 -25.57   68
 21  ω    -51.00 -26.00   0.50    0.08    --    0.00 110.00 -62.00   50
 22  ω      8.00 103.00   0.50    0.34    --   37.97  77.00-180.00  190
 23  ω     28.00 108.00   0.50    1.00    --  112.45 -94.00-150.00  160
 24  ω    -48.00 -22.00   0.50    0.34    --  -37.97 110.00 -62.00   52
 25  ω    -58.00  33.00   0.50    0.34    --  -37.97  57.00 -30.00  182
 26  ω    -61.00  -4.00   0.50    0.34    --  -37.97 -77.00  60.00  114
 27  ω    -54.00  -4.00   0.50    0.34    --  -37.97 -77.00  30.00  100
 28  ω    -83.00 -58.00   0.50    1.00    --  -98.50 -81.00  77.27   50
 29  ω    -86.00 -60.00   0.50    1.00    --  -98.50 -77.00  14.44   52
 30  ω    -91.00 -59.00   0.50    1.00    --  -98.50 -79.00  47.06   64
 31  ω    -85.00 -58.00   0.50    1.00    --  -98.50 -82.00 100.75   54
 32  ω    -88.00 -60.00   0.50    1.00    --  -98.50 -77.00  60.00   56
 33  ω    -89.00 -58.00   0.50    1.00    --  -98.50 -83.00   6.39   62
 34  ω    -86.00 -60.00   0.50    1.00    --  -98.50 -79.00 -33.31   52
 35  ω    -89.00 -64.00   0.50    1.00    --  -98.50 -66.00 -91.85   50
 36  ω    -93.00 -60.00   0.50    1.00    --  -98.50 -77.00 -30.00   66
 37  ω    -99.00 -58.00   0.50    1.00    --  -98.50 -82.00  -9.49   82
 38  ω    -92.00 -60.00   0.50    1.00    --  -98.50 -77.00 -98.37   64
 39  ω    -95.00 -60.00   0.50    1.00    --  -98.50 -77.00-176.78   70
 40  ω    -92.00 -62.00   0.50    1.00    --  -98.50 -74.00-134.26   60
 41  ω   -108.00 -60.00   0.50    1.00    --  -98.50 -77.00 -90.00   96
 42  ω   -100.00 -65.00   0.50    0.34    --  -37.97 -77.00  30.00   70
 43  ω   -114.00 -69.00   0.50    0.34    --  -37.97 -77.00  60.00   90
 44  ω   -127.00 -60.00   0.50    1.00    --  -98.50 -77.00  90.00  134
 45  ω    -83.00 -58.00   0.50    1.00    --  -98.50 -82.00 139.80   50
 46  ω    -84.00 -59.00   0.50    1.00    --  -98.50 -80.00 176.33   50
 47  ω   -128.00 -60.00   0.50    1.00    --  -98.50 -77.00 150.00  136
 48  ω   -142.00-102.00   0.50    1.00    --  -98.50 -79.00  47.06   80
 49  ω   -135.00 -59.00   0.50    1.00    --  -98.50 -80.00 122.82  152
 50  ω   -139.00-113.00   0.50    1.00    --  -98.50 -77.00  60.00   52
 51  ω   -138.00-113.00   0.50    1.00    --  -98.50 -77.00  14.44   50
 52  ω   -139.00 -58.00   0.50    1.00    --  -98.50 -83.00  58.81  162
 53  ω   -147.00 -61.00   0.50    1.00    --  -98.50 -74.00 103.72  172
 54  ω    -68.00  32.00   0.50    0.34    --  -37.97  57.00  90.00  200
 55  ω    -83.00 -51.00   0.50    0.34    --  -37.97 110.00 -62.00   64
 56  ω    -79.00 -45.00   0.50    1.00    --  -98.50 110.00 -62.00   68
 57  ω   -120.00 -62.00   0.50    1.00    --  -98.50 -72.00-114.76  116
 58  ω   -149.00-124.00   0.50    1.00    --  -98.50-110.00-157.00   50
 59  ω   -165.00-108.00   0.50    1.00    --  -98.50 -66.00 -91.85  114
 60  ω   -157.00-111.00   0.50    1.00    --  -98.50 -82.00  -9.49   92
 61  ω   -155.00-113.00   0.50    1.00    --  -98.50 -79.00 -33.31   84
 62  ω   -170.00 -98.00   0.50    1.00    --  -98.50 -83.00   6.39  144
 63  ω   -176.00 -60.00   0.50    1.00    --  -98.50 -81.00 168.22  232
 64  ω   -173.00 -62.00   0.50    1.00    --  -98.50 -77.00 -60.00  222
 65  ω   -170.00-135.00   0.50    1.00    --  -98.50 -77.00  90.00   70
 66  ω   -174.00 -60.00   0.50    1.00    --  -98.50 -77.00  30.00  228
 67  ω   -162.00 -60.00   0.50    1.00    --  -98.50 -77.00-150.00  204
 68  ω   -173.00 -98.00   0.50    1.00    --  -98.50 -77.00 -30.00  150
 69  ω   -174.00-114.00   0.50    1.00    --  -98.50 -82.00 100.75  120
 70  ω   -173.00-136.00   0.50    1.00    --  -98.50 -80.00 176.33   74
 71  ω   -174.00-102.00   0.50    1.00    --  -98.50 -82.00 139.80  144
 72  ω   -174.00-142.00   0.50    1.00    --  -98.50 -77.00 150.00   64
 73  ω   -170.00 -61.00   0.50    1.00    --  -98.50 -74.00 -54.50  218
 74  ω   -169.00-144.00   0.50    1.00    --  -98.50 -77.00 -90.00   50
 75  ω   -170.00 -99.00   0.50    1.00    --  -98.50 -77.00 -98.37  142
 76  ω   -169.00 -61.00   0.50    1.00    --  -98.50 -74.00-122.25  216
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0958574000
_diffrn_orient_matrix_UB_12      -0.1318019000
_diffrn_orient_matrix_UB_13      -0.0432985000
_diffrn_orient_matrix_UB_21      -0.0484669000
_diffrn_orient_matrix_UB_22      0.0270183000
_diffrn_orient_matrix_UB_23      -0.1173339000
_diffrn_orient_matrix_UB_31      0.1036214000
_diffrn_orient_matrix_UB_32      -0.0232636000
_diffrn_orient_matrix_UB_33      -0.0274779000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6257
_reflns_number_total             6405
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.910
_refine_diff_density_min         -1.501
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         6405
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.047
_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)+(0.0828P)²+0.2420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.0998
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C36(H36), C28(H28), C8(H8), C27(H27), C41(H41), C11(H11), C42(H42),
 C32(H32), C35(H35), C5(H5), C40(H40), C21(H21), C38(H38), C15(H15), C25(H25),
 C34(H34), C20(H20), C33(H33), C26(H26), C14(H14), C12(H12), C13(H13), C18(H18),
  C19(H19), C39(H39)
2.b Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C46(H46A,H46B,H46C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.36176(2) 0.35019(2) 0.19444(2) 0.02089(8) Uani 1 1 d . . . . .
Cu2 Cu 0.23402(4) 0.45038(3) 0.25166(3) 0.02077(11) Uani 1 1 d . . . . .
P30 P 0.07616(6) 0.30934(5) 0.29653(5) 0.01851(14) Uani 1 1 d . . . . .
P9 P 0.26413(6) 0.63385(5) 0.21789(5) 0.01816(14) Uani 1 1 d . . . . .
O45 O 0.7120(2) 0.98680(18) 0.60327(18) 0.0300(5) Uani 1 1 d . . . . .
O43 O 0.6384(2) 1.05483(16) 0.41643(17) 0.0294(4) Uani 1 1 d . . . . .
C17 C 0.1288(3) 0.7358(2) 0.2922(2) 0.0242(5) Uani 1 1 d . . . . .
H17 H 0.1987 0.7626 0.3595 0.029 Uiso 1 1 calc R . . . .
C31 C -0.0355(2) 0.3559(2) 0.3284(2) 0.0203(5) Uani 1 1 d . . . . .
C22 C 0.3773(3) 0.5822(2) 0.4492(2) 0.0193(5) Uani 1 1 d . . . . .
C23 C 0.3283(2) 0.4825(2) 0.4661(2) 0.0199(5) Uani 1 1 d . . . . .
C36 C -0.1004(3) 0.4017(2) 0.2455(2) 0.0246(5) Uani 1 1 d . . . . .
H36 H -0.0820 0.4105 0.1809 0.030 Uiso 1 1 calc R . . . .
C10 C 0.3198(3) 0.6874(2) 0.1056(2) 0.0221(5) Uani 1 1 d . . . . .
C28 C 0.3400(2) 0.3564(2) 0.6059(2) 0.0209(5) Uani 1 1 d . . . . .
H28 H 0.4150 0.4196 0.6538 0.025 Uiso 1 1 calc R . . . .
C8 C 0.4624(3) 0.8600(2) 0.3308(2) 0.0214(5) Uani 1 1 d . . . . .
H8 H 0.4342 0.8858 0.2649 0.026 Uiso 1 1 calc R . . . .
C27 C 0.2921(3) 0.2485(3) 0.6397(2) 0.0250(5) Uani 1 1 d . . . . .
H27 H 0.3346 0.2396 0.7106 0.030 Uiso 1 1 calc R . . . .
C29 C 0.2753(2) 0.3702(2) 0.4992(2) 0.0199(5) Uani 1 1 d . . . . .
C41 C -0.2256(3) -0.0230(3) 0.1589(3) 0.0296(6) Uani 1 1 d . . . . .
H41 H -0.2932 -0.0772 0.1765 0.035 Uiso 1 1 calc R . . . .
C4 C 0.4386(2) 0.7035(2) 0.4380(2) 0.0193(5) Uani 1 1 d . . . . .
C16 C 0.1322(3) 0.6750(2) 0.2027(2) 0.0223(5) Uani 1 1 d . . . . .
C11 C 0.3009(3) 0.7787(3) 0.0550(2) 0.0263(6) Uani 1 1 d . . . . .
H11 H 0.2478 0.8082 0.0706 0.032 Uiso 1 1 calc R . . . .
C37 C -0.0362(3) 0.1659(2) 0.2063(2) 0.0212(5) Uani 1 1 d . . . . .
C42 C -0.1408(3) 0.0848(2) 0.2297(2) 0.0236(5) Uani 1 1 d . . . . .
H42 H -0.1536 0.1034 0.2936 0.028 Uiso 1 1 calc R . . . .
C32 C -0.0604(3) 0.3466(2) 0.4261(2) 0.0253(5) Uani 1 1 d . . . . .
H32 H -0.0164 0.3178 0.4824 0.030 Uiso 1 1 calc R . . . .
C35 C -0.1920(3) 0.4340(3) 0.2589(3) 0.0269(6) Uani 1 1 d . . . . .
H35 H -0.2358 0.4635 0.2031 0.032 Uiso 1 1 calc R . . . .
C3 C 0.3976(2) 0.7409(2) 0.3378(2) 0.0197(5) Uani 1 1 d . . . . .
C7 C 0.5668(3) 0.9395(2) 0.4193(2) 0.0234(5) Uani 1 1 d . . . . .
C5 C 0.5433(3) 0.7852(2) 0.5299(2) 0.0209(5) Uani 1 1 d . . . . .
H5 H 0.5695 0.7603 0.5969 0.025 Uiso 1 1 calc R . . . .
C40 C -0.2093(3) -0.0497(3) 0.0614(3) 0.0330(7) Uani 1 1 d . . . . .
H40 H -0.2659 -0.1220 0.0139 0.040 Uiso 1 1 calc R . . . .
C21 C 0.0272(3) 0.6369(3) 0.1014(2) 0.0274(6) Uani 1 1 d . . . . .
H21 H 0.0282 0.5963 0.0409 0.033 Uiso 1 1 calc R . . . .
C38 C -0.0211(3) 0.1382(3) 0.1082(2) 0.0268(6) Uani 1 1 d . . . . .
H38 H 0.0477 0.1914 0.0912 0.032 Uiso 1 1 calc R . . . .
C6 C 0.6074(3) 0.9018(2) 0.5213(2) 0.0238(5) Uani 1 1 d . . . . .
C15 C 0.3990(3) 0.6439(2) 0.0800(2) 0.0257(5) Uani 1 1 d . . . . .
H15 H 0.4115 0.5825 0.1129 0.031 Uiso 1 1 calc R . . . .
C25 C 0.1148(3) 0.1674(2) 0.4633(2) 0.0268(6) Uani 1 1 d . . . . .
H25 H 0.0401 0.1036 0.4160 0.032 Uiso 1 1 calc R . . . .
C34 C -0.2182(3) 0.4225(2) 0.3557(3) 0.0282(6) Uani 1 1 d . . . . .
H34 H -0.2807 0.4429 0.3644 0.034 Uiso 1 1 calc R . . . .
C20 C -0.0793(3) 0.6597(3) 0.0910(3) 0.0358(7) Uani 1 1 d . . . . .
H20 H -0.1483 0.6352 0.0233 0.043 Uiso 1 1 calc R . . . .
C33 C -0.1513(3) 0.3807(3) 0.4394(2) 0.0290(6) Uani 1 1 d . . . . .
H33 H -0.1673 0.3753 0.5052 0.035 Uiso 1 1 calc R . . . .
C26 C 0.1806(3) 0.1532(3) 0.5679(3) 0.0300(6) Uani 1 1 d . . . . .
H26 H 0.1502 0.0803 0.5901 0.036 Uiso 1 1 calc R . . . .
C44 C 0.5976(3) 1.0933(2) 0.3138(2) 0.0301(6) Uani 1 1 d . . . . .
H44A H 0.5984 1.0453 0.2553 0.045 Uiso 1 1 calc GR . . . .
H44B H 0.6554 1.1747 0.3199 0.045 Uiso 1 1 calc GR . . . .
H44C H 0.5114 1.0857 0.2973 0.045 Uiso 1 1 calc GR . . . .
C14 C 0.4596(3) 0.6913(3) 0.0059(3) 0.0308(6) Uani 1 1 d . . . . .
H14 H 0.5122 0.6619 -0.0106 0.037 Uiso 1 1 calc R . . . .
C46 C 0.7602(3) 0.9510(3) 0.7064(2) 0.0309(6) Uani 1 1 d . . . . .
H46A H 0.7856 0.8903 0.6934 0.046 Uiso 1 1 calc GR . . . .
H46B H 0.6935 0.9209 0.7370 0.046 Uiso 1 1 calc GR . . . .
H46C H 0.8337 1.0179 0.7577 0.046 Uiso 1 1 calc GR . . . .
C24 C 0.1591(3) 0.2763(2) 0.4277(2) 0.0208(5) Uani 1 1 d . . . . .
C12 C 0.3618(3) 0.8256(3) -0.0192(2) 0.0326(7) Uani 1 1 d . . . . .
H12 H 0.3491 0.8864 -0.0529 0.039 Uiso 1 1 calc R . . . .
C13 C 0.4407(3) 0.7827(3) -0.0431(2) 0.0342(7) Uani 1 1 d . . . . .
H13 H 0.4813 0.8151 -0.0922 0.041 Uiso 1 1 calc R . . . .
C18 C 0.0214(3) 0.7571(3) 0.2820(3) 0.0324(6) Uani 1 1 d . . . . .
H18 H 0.0192 0.7969 0.3425 0.039 Uiso 1 1 calc R . . . .
C19 C -0.0819(3) 0.7184(3) 0.1810(3) 0.0356(7) Uani 1 1 d . . . . .
H19 H -0.1535 0.7322 0.1741 0.043 Uiso 1 1 calc R . . . .
C39 C -0.1086(3) 0.0313(3) 0.0353(3) 0.0327(6) Uani 1 1 d . . . . .
H39 H -0.0993 0.0145 -0.0311 0.039 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu2 2.6086(4) . ?
Cu2 P30 2.2720(7) . ?
Cu2 P9 2.2584(7) . ?
P30 C31 1.827(3) . ?
P30 C37 1.826(3) . ?
P30 C24 1.825(3) . ?
P9 C10 1.826(3) . ?
P9 C16 1.827(3) . ?
P9 C3 1.826(3) . ?
O45 C6 1.358(3) . ?
O45 C46 1.436(3) . ?
O43 C7 1.362(3) . ?
O43 C44 1.428(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.390(4) . ?
C17 C18 1.401(4) . ?
C31 C36 1.397(4) . ?
C31 C32 1.388(4) . ?
C22 C23 1.209(4) . ?
C22 C4 1.434(4) . ?
C23 C29 1.434(4) . ?
C36 H36 0.9300 . ?
C36 C35 1.385(4) . ?
C10 C11 1.396(4) . ?
C10 C15 1.397(4) . ?
C28 H28 0.9300 . ?
C28 C27 1.386(4) . ?
C28 C29 1.405(4) . ?
C8 H8 0.9300 . ?
C8 C3 1.400(4) . ?
C8 C7 1.373(4) . ?
C27 H27 0.9300 . ?
C27 C26 1.393(4) . ?
C29 C24 1.409(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.387(4) . ?
C41 C40 1.391(5) . ?
C4 C3 1.396(4) . ?
C4 C5 1.408(4) . ?
C16 C21 1.400(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.397(4) . ?
C37 C42 1.398(4) . ?
C37 C38 1.393(4) . ?
C42 H42 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.390(4) . ?
C35 H35 0.9300 . ?
C35 C34 1.385(4) . ?
C7 C6 1.417(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.379(4) . ?
C40 H40 0.9300 . ?
C40 C39 1.385(5) . ?
C21 H21 0.9300 . ?
C21 C20 1.399(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.396(4) . ?
C15 H15 0.9300 . ?
C15 C14 1.394(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.389(4) . ?
C25 C24 1.402(4) . ?
C34 H34 0.9300 . ?
C34 C33 1.382(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.378(6) . ?
C33 H33 0.9300 . ?
C26 H26 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C13 1.389(5) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C13 1.379(5) . ?
C13 H13 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.387(5) . ?
C19 H19 0.9300 . ?
C39 H39 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
P30 Cu2 I1 107.68(2) . . ?
P9 Cu2 I1 119.83(2) . . ?
P9 Cu2 P30 131.11(3) . . ?
C31 P30 Cu2 115.73(8) . . ?
C37 P30 Cu2 122.85(9) . . ?
C37 P30 C31 101.16(12) . . ?
C24 P30 Cu2 105.92(9) . . ?
C24 P30 C31 103.63(12) . . ?
C24 P30 C37 105.71(12) . . ?
C10 P9 Cu2 119.96(9) . . ?
C10 P9 C16 104.61(12) . . ?
C16 P9 Cu2 117.77(8) . . ?
C3 P9 Cu2 107.89(8) . . ?
C3 P9 C10 100.70(12) . . ?
C3 P9 C16 103.43(12) . . ?
C6 O45 C46 116.9(2) . . ?
C7 O43 C44 116.1(2) . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.7(3) . . ?
C18 C17 H17 119.7 . . ?
C36 C31 P30 115.7(2) . . ?
C32 C31 P30 124.8(2) . . ?
C32 C31 C36 119.5(3) . . ?
C23 C22 C4 175.6(3) . . ?
C22 C23 C29 173.5(3) . . ?
C31 C36 H36 119.8 . . ?
C35 C36 C31 120.4(3) . . ?
C35 C36 H36 119.8 . . ?
C11 C10 P9 123.4(2) . . ?
C11 C10 C15 119.1(3) . . ?
C15 C10 P9 117.0(2) . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 119.9(2) . . ?
C29 C28 H28 120.0 . . ?
C3 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C3 121.4(2) . . ?
C28 C27 H27 119.8 . . ?
C28 C27 C26 120.3(3) . . ?
C26 C27 H27 119.8 . . ?
C28 C29 C23 118.6(2) . . ?
C28 C29 C24 120.3(2) . . ?
C24 C29 C23 121.1(2) . . ?
C42 C41 H41 120.1 . . ?
C42 C41 C40 119.8(3) . . ?
C40 C41 H41 120.1 . . ?
C3 C4 C22 121.3(2) . . ?
C3 C4 C5 119.9(2) . . ?
C5 C4 C22 118.8(2) . . ?
C17 C16 P9 121.3(2) . . ?
C17 C16 C21 119.0(3) . . ?
C21 C16 P9 119.5(2) . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.7(3) . . ?
C12 C11 H11 120.1 . . ?
C42 C37 P30 122.1(2) . . ?
C38 C37 P30 119.1(2) . . ?
C38 C37 C42 118.7(2) . . ?
C41 C42 C37 120.9(3) . . ?
C41 C42 H42 119.5 . . ?
C37 C42 H42 119.5 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.7(3) . . ?
C33 C32 H32 120.1 . . ?
C36 C35 H35 120.1 . . ?
C36 C35 C34 119.9(3) . . ?
C34 C35 H35 120.1 . . ?
C8 C3 P9 121.3(2) . . ?
C4 C3 P9 119.76(19) . . ?
C4 C3 C8 118.9(2) . . ?
O43 C7 C8 124.5(2) . . ?
O43 C7 C6 115.9(2) . . ?
C8 C7 C6 119.6(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.5(2) . . ?
C6 C5 H5 119.8 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 C41 119.9(3) . . ?
C39 C40 H40 120.0 . . ?
C16 C21 H21 119.9 . . ?
C20 C21 C16 120.3(3) . . ?
C20 C21 H21 119.9 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.4(3) . . ?
C39 C38 H38 119.8 . . ?
O45 C6 C7 115.1(2) . . ?
O45 C6 C5 125.3(2) . . ?
C5 C6 C7 119.6(2) . . ?
C10 C15 H15 119.6 . . ?
C14 C15 C10 120.8(3) . . ?
C14 C15 H15 119.6 . . ?
C26 C25 H25 119.4 . . ?
C26 C25 C24 121.1(3) . . ?
C24 C25 H25 119.4 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 C35 120.0(3) . . ?
C33 C34 H34 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.0(3) . . ?
C19 C20 H20 120.0 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.5(3) . . ?
C34 C33 H33 119.7 . . ?
C27 C26 H26 120.1 . . ?
C25 C26 C27 119.9(3) . . ?
C25 C26 H26 120.1 . . ?
O43 C44 H44A 109.5 . . ?
O43 C44 H44B 109.5 . . ?
O43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C15 C14 H14 120.2 . . ?
C13 C14 C15 119.5(3) . . ?
C13 C14 H14 120.2 . . ?
O45 C46 H46A 109.5 . . ?
O45 C46 H46B 109.5 . . ?
O45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C29 C24 P30 116.21(19) . . ?
C25 C24 P30 125.4(2) . . ?
C25 C24 C29 118.3(2) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.7(3) . . ?
C13 C12 H12 119.7 . . ?
C14 C13 H13 119.9 . . ?
C12 C13 C14 120.2(3) . . ?
C12 C13 H13 119.9 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.5(3) . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C40 C39 C38 120.2(3) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?

_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 1.553
_oxdiff_exptl_absorpt_empirical_full_min 0.768
####################################################################### 
# 
# 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_s1-pe
_database_code_depnum_ccdc_archive 'CCDC 2104871'
_audit_update_record             
;
2021-08-21 deposited with the CCDC.	2022-01-12 downloaded from the CCDC.
;
_audit_creation_date             2020-10-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H28 Br Cu P2'
_chemical_formula_sum            'C38 H28 Br Cu P2'
_chemical_formula_weight         689.99
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.44410(10)
_cell_length_b                   10.0937(2)
_cell_length_c                   16.8020(3)
_cell_angle_alpha                94.9990(10)
_cell_angle_beta                 101.4460(10)
_cell_angle_gamma                92.0070(10)
_cell_volume                     1561.59(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21423
_cell_measurement_temperature    100
_cell_measurement_theta_max      73.6590
_cell_measurement_theta_min      2.6870
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.899
_exptl_absorpt_coefficient_mu    3.646
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31420
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.350
_diffrn_reflns_theta_min         2.696
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  66.00   0.50    0.10    --   37.97 -50.00   3.00  202
  2  ω     -7.00  19.00   0.50    0.10    --  -37.97  50.00 150.00   52
  3  ω     15.00  42.00   0.50    0.05    --    0.00  50.00 150.00   54
  4  ω     80.00 111.00   0.50    0.10    --   37.97  50.00 150.00   62
  5  ω     41.00  67.00   0.50    0.10    --   37.97  50.00 150.00   52
  6  ω     33.00 146.00   0.50    1.00    --  112.45 -50.00   3.00  226
  7  ω     83.00 178.00   0.50    1.00    --  112.45  50.00 150.00  190
  8  ω     62.00 125.00   0.50    0.10    --   37.97 178.00   0.00  126
  9  ω     61.00 116.00   0.50    0.10    --   37.97 178.00 -60.00  110
 10  ω     63.00 125.00   0.50    0.10    --   37.97 178.00-180.00  124
 11  ω    113.00 149.00   0.50    1.00    --  112.45 178.00-120.00   72
 12  ω     81.00 107.00   0.50    1.00    --  112.45 178.00-120.00   52
 13  ω     60.00 140.00   0.50    1.00    --  112.45 178.00  30.00  160
 14  ω     60.00 120.00   0.50    0.10    --   37.97 178.00 120.00  120
 15  ω     10.00 113.00   0.50    0.10    --   37.97  57.00 -30.00  206
 16  ω     31.00 104.00   0.50    1.00    --  112.45 -94.00   0.00  146
 17  ω     57.00 113.00   0.50    1.00    --  112.45-111.00-120.00  112
 18  ω     65.00 108.00   0.50    1.00    --  112.45 -94.00-180.00   86
 19  ω     31.00 112.00   0.50    1.00    --  112.45-111.00   0.00  162
 20  ω     59.00 107.00   0.50    1.00    --  112.45-111.00 120.00   96
 21  ω    -34.00  -8.00   0.50    0.05    --    0.00  50.00 150.00   52
 22  ω     -6.00  34.00   0.50    0.10    --   37.97  95.00  39.55   80
 23  ω     -5.00  44.00   0.50    0.10    --   37.97  91.00 -51.28   98
 24  ω     -6.00  44.00   0.50    0.10    --   37.97  91.00-132.38  100
 25  ω    -50.00 -12.00   0.50    0.10    --  -37.97 -50.00   3.00   76
 26  ω    -26.00   0.00   0.50    0.10    --  -37.97 -77.00 -60.00   52
 27  ω    -48.00 -23.00   0.50    0.05    --    0.00 -50.00   3.00   50
 28  ω    -33.00  -8.00   0.50    0.10    --  -37.97 -57.00  90.00   50
 29  ω    -59.00 -33.00   0.50    0.10    --  -37.97 -57.00  60.00   52
 30  ω    -71.00 -46.00   0.50    0.10    --  -37.97 -77.00 -60.00   50
 31  ω   -116.00 -74.00   0.50    0.10    --  -37.97 -77.00-180.00   84
 32  ω    -67.00  -1.00   0.50    0.10    --  -37.97 -77.00-180.00  132
 33  ω    -95.00 -59.00   0.50    1.00    --  -98.50 -80.00 -38.84   72
 34  ω    -85.00 -60.00   0.50    1.00    --  -98.50 -78.00  -0.99   50
 35  ω    -88.00 -59.00   0.50    1.00    --  -98.50 -80.00  43.82   58
 36  ω    -83.00 -58.00   0.50    1.00    --  -98.50 -82.00  88.20   50
 37  ω    -97.00 -60.00   0.50    1.00    --  -98.50 -78.00  54.19   74
 38  ω   -101.00 -58.00   0.50    1.00    --  -98.50 -83.00 -12.89   86
 39  ω    -90.00 -58.00   0.50    1.00    --  -98.50 -83.00 -24.55   64
 40  ω    -97.00 -60.00   0.50    1.00    --  -98.50 -77.00-103.70   74
 41  ω    -91.00 -60.00   0.50    1.00    --  -98.50 -80.00-162.75   62
 42  ω    -94.00 -60.00   0.50    1.00    --  -98.50 -77.00-120.00   68
 43  ω   -105.00 -61.00   0.50    1.00    --  -98.50 -74.00 -74.57   88
 44  ω   -105.00 -59.00   0.50    1.00    --  -98.50 -79.00  27.39   92
 45  ω    -90.00 -60.00   0.50    1.00    --  -98.50 -77.00 139.45   60
 46  ω    -96.00 -58.00   0.50    1.00    --  -98.50 -81.00 119.40   76
 47  ω   -106.00 -67.00   0.50    1.00    --  -98.50 -66.00 148.59   78
 48  ω   -116.00 -61.00   0.50    1.00    --  -98.50 -75.00 102.62  110
 49  ω   -116.00 -55.00   0.50    0.10    --  -37.97 -50.00   3.00  122
 50  ω   -100.00 -75.00   0.50    1.00    --  -98.50  50.00 150.00   50
 51  ω   -131.00 -97.00   0.50    1.00    --  -98.50 -50.00   3.00   68
 52  ω   -127.00-102.00   0.50    1.00    --  -98.50 -78.00  -0.99   50
 53  ω   -139.00-103.00   0.50    1.00    --  -98.50 -80.00  43.82   72
 54  ω   -140.00 -60.00   0.50    1.00    --  -98.50 -77.00  90.00  160
 55  ω   -115.00 -74.00   0.50    0.10    --  -37.97 -57.00  90.00   82
 56  ω   -112.00 -13.00   0.50    0.10    --  -37.97 -77.00 120.00  198
 57  ω   -110.00 -82.00   0.50    0.10    --  -37.97 -57.00  60.00   56
 58  ω   -116.00 -91.00   0.50    0.10    --  -37.97 -77.00 -60.00   50
 59  ω   -147.00 -61.00   0.50    1.00    --  -98.50 -74.00   9.60  172
 60  ω   -138.00 -58.00   0.50    1.00    --  -98.50 -81.00-149.90  160
 61  ω   -132.00 -59.00   0.50    1.00    --  -98.50 -81.00-174.90  146
 62  ω   -139.00 -96.00   0.50    1.00    --  -98.50 -83.00 -24.55   86
 63  ω   -148.00 -59.00   0.50    1.00    --  -98.50 -79.00-137.03  178
 64  ω   -165.00-102.00   0.50    1.00    --  -98.50 -80.00 -38.84  126
 65  ω   -155.00-102.00   0.50    1.00    --  -98.50 -77.00-103.70  106
 66  ω   -170.00 -60.00   0.50    1.00    --  -98.50 -77.00 -60.00  220
 67  ω   -164.00-113.00   0.50    1.00    --  -98.50 -82.00  88.20  102
 68  ω   -169.00 -64.00   0.50    1.00    --  -98.50 -67.00 116.30  210
 69  ω   -170.00 -60.00   0.50    1.00    --  -98.50 -77.00 -90.00  220
 70  ω   -162.00-136.00   0.50    1.00    --  -98.50 -78.00  54.19   52
 71  ω   -177.00 -61.00   0.50    1.00    --  -98.50 -76.00  65.96  232
 72  ω   -169.00-111.00   0.50    1.00    --  -98.50 -77.00-120.00  116
 73  ω   -176.00-144.00   0.50    1.00    --  -98.50 -80.00  43.82   64
 74  ω   -174.00-148.00   0.50    1.00    --  -98.50 -75.00 102.62   52
 75  ω   -174.00 -62.00   0.50    1.00    --  -98.50 -72.00 166.07  224
 76  ω   -176.00-126.00   0.50    1.00    --  -98.50 -77.00 139.45  100
 77  ω   -175.00-147.00   0.50    1.00    --  -98.50 -81.00 119.40   56
 78  ω   -130.00 -41.00   0.50    1.00    --  -98.50 178.00  60.00  178
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1546324000
_diffrn_orient_matrix_UB_12      -0.0281544000
_diffrn_orient_matrix_UB_13      0.0132137000
_diffrn_orient_matrix_UB_21      0.0123553000
_diffrn_orient_matrix_UB_22      0.1306157000
_diffrn_orient_matrix_UB_23      0.0562505000
_diffrn_orient_matrix_UB_31      -0.0609608000
_diffrn_orient_matrix_UB_32      0.0754158000
_diffrn_orient_matrix_UB_33      -0.0741240000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5801
_reflns_number_total             5980
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.034
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5980
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0286
_refine_ls_restrained_S_all      1.025
_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)+(0.0413P)²+0.9534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0800
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C25(H25), C22(H22), C15(H15), C28(H28), C8(H8), C12(H12), C17(H17),
 C16(H16), C34(H34), C6(H6), C23(H23), C2(H2), C38(H38), C32(H32), C29(H29),
 C10(H10), C24(H24), C11(H11), C9(H9), C4(H4), C30(H30), C35(H35), C36(H36),
 C31(H31), C37(H37), C5(H5), C3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.07291(3) 0.51046(2) 0.28548(2) 0.05479(9) Uani 1 1 d . . . . .
Cu1 Cu 0.27678(3) 0.38594(3) 0.27278(2) 0.03699(9) Uani 1 1 d . . . . .
P1 P 0.38005(5) 0.43512(5) 0.16829(3) 0.03183(10) Uani 1 1 d . . . . .
P2 P 0.34574(5) 0.24666(4) 0.36774(3) 0.03146(10) Uani 1 1 d . . . . .
C7 C 0.4441(2) 0.60725(19) 0.16602(10) 0.0351(4) Uani 1 1 d . . . . .
C26 C 0.23075(19) 0.09306(18) 0.33969(11) 0.0347(4) Uani 1 1 d . . . . .
C21 C 0.14477(19) 0.06939(18) 0.26074(12) 0.0343(4) Uani 1 1 d . . . . .
C13 C 0.24088(19) 0.40288(19) 0.07522(11) 0.0334(4) Uani 1 1 d . . . . .
C20 C 0.15137(19) 0.15524(19) 0.19761(12) 0.0366(4) Uani 1 1 d . . . . .
C18 C 0.14414(19) 0.29232(19) 0.07039(11) 0.0358(4) Uani 1 1 d . . . . .
C19 C 0.1488(2) 0.2160(2) 0.13905(12) 0.0378(4) Uani 1 1 d . . . . .
C1 C 0.52540(19) 0.33359(19) 0.14434(11) 0.0355(4) Uani 1 1 d . . . . .
C33 C 0.5316(2) 0.1956(2) 0.38214(11) 0.0372(4) Uani 1 1 d . . . . .
C14 C 0.2301(2) 0.4791(2) 0.00946(12) 0.0403(4) Uani 1 1 d . . . . .
H14 H 0.2940 0.5551 0.0129 0.048 Uiso 1 1 calc R . . . .
C25 C 0.2214(2) 0.0006(2) 0.39569(13) 0.0475(5) Uani 1 1 d . . . . .
H25 H 0.2790 0.0151 0.4492 0.057 Uiso 1 1 calc R . . . .
C22 C 0.0494(2) -0.0443(2) 0.24134(14) 0.0451(5) Uani 1 1 d . . . . .
H22 H -0.0106 -0.0596 0.1885 0.054 Uiso 1 1 calc R . . . .
C27 C 0.3197(2) 0.29289(18) 0.47140(11) 0.0362(4) Uani 1 1 d . . . . .
C15 C 0.1262(2) 0.4450(2) -0.06140(12) 0.0455(5) Uani 1 1 d . . . . .
H15 H 0.1183 0.4986 -0.1057 0.055 Uiso 1 1 calc R . . . .
C28 C 0.1858(2) 0.3392(2) 0.47929(13) 0.0458(5) Uani 1 1 d . . . . .
H28 H 0.1151 0.3501 0.4318 0.055 Uiso 1 1 calc R . . . .
C8 C 0.5769(2) 0.6432(2) 0.14865(13) 0.0457(5) Uani 1 1 d . . . . .
H8 H 0.6385 0.5763 0.1348 0.055 Uiso 1 1 calc R . . . .
C12 C 0.3557(2) 0.7066(2) 0.18634(13) 0.0430(4) Uani 1 1 d . . . . .
H12 H 0.2658 0.6833 0.2001 0.052 Uiso 1 1 calc R . . . .
C17 C 0.0427(2) 0.2574(2) -0.00213(13) 0.0460(5) Uani 1 1 d . . . . .
H17 H -0.0212 0.1811 -0.0067 0.055 Uiso 1 1 calc R . . . .
C16 C 0.0356(2) 0.3343(3) -0.06721(12) 0.0489(5) Uani 1 1 d . . . . .
H16 H -0.0329 0.3098 -0.1163 0.059 Uiso 1 1 calc R . . . .
C34 C 0.5704(2) 0.0672(2) 0.36748(14) 0.0476(5) Uani 1 1 d . . . . .
H34 H 0.4977 -0.0029 0.3518 0.057 Uiso 1 1 calc R . . . .
C6 C 0.5147(2) 0.2569(2) 0.07047(13) 0.0500(5) Uani 1 1 d . . . . .
H6 H 0.4301 0.2580 0.0291 0.060 Uiso 1 1 calc R . . . .
C23 C 0.0421(3) -0.1328(2) 0.29760(16) 0.0545(6) Uani 1 1 d . . . . .
H23 H -0.0230 -0.2090 0.2838 0.065 Uiso 1 1 calc R . . . .
C2 C 0.6501(2) 0.3302(2) 0.20328(14) 0.0516(5) Uani 1 1 d . . . . .
H2 H 0.6587 0.3814 0.2544 0.062 Uiso 1 1 calc R . . . .
C38 C 0.6404(2) 0.2965(2) 0.40715(16) 0.0529(5) Uani 1 1 d . . . . .
H38 H 0.6155 0.3857 0.4182 0.064 Uiso 1 1 calc R . . . .
C32 C 0.4234(3) 0.2823(2) 0.54135(13) 0.0525(5) Uani 1 1 d . . . . .
H32 H 0.5162 0.2525 0.5374 0.063 Uiso 1 1 calc R . . . .
C29 C 0.1544(3) 0.3696(2) 0.55583(14) 0.0529(5) Uani 1 1 d . . . . .
H29 H 0.0616 0.3990 0.5605 0.063 Uiso 1 1 calc R . . . .
C10 C 0.5313(3) 0.8741(2) 0.16988(15) 0.0573(6) Uani 1 1 d . . . . .
H10 H 0.5611 0.9653 0.1712 0.069 Uiso 1 1 calc R . . . .
C24 C 0.1292(3) -0.1120(2) 0.37439(16) 0.0578(6) Uani 1 1 d . . . . .
H24 H 0.1257 -0.1752 0.4128 0.069 Uiso 1 1 calc R . . . .
C11 C 0.3979(3) 0.8393(2) 0.18662(15) 0.0539(5) Uani 1 1 d . . . . .
H11 H 0.3353 0.9067 0.1983 0.065 Uiso 1 1 calc R . . . .
C9 C 0.6202(3) 0.7768(2) 0.15135(15) 0.0556(6) Uani 1 1 d . . . . .
H9 H 0.7121 0.8007 0.1403 0.067 Uiso 1 1 calc R . . . .
C4 C 0.7495(3) 0.1769(3) 0.11541(17) 0.0572(6) Uani 1 1 d . . . . .
H4 H 0.8260 0.1231 0.1056 0.069 Uiso 1 1 calc R . . . .
C30 C 0.2565(3) 0.3575(2) 0.62464(13) 0.0553(6) Uani 1 1 d . . . . .
H30 H 0.2346 0.3779 0.6770 0.066 Uiso 1 1 calc R . . . .
C35 C 0.7157(3) 0.0391(3) 0.37555(17) 0.0594(6) Uani 1 1 d . . . . .
H35 H 0.7414 -0.0499 0.3646 0.071 Uiso 1 1 calc R . . . .
C36 C 0.8216(2) 0.1385(3) 0.39919(17) 0.0595(6) Uani 1 1 d . . . . .
H36 H 0.9205 0.1191 0.4041 0.071 Uiso 1 1 calc R . . . .
C31 C 0.3900(3) 0.3161(3) 0.61792(14) 0.0646(7) Uani 1 1 d . . . . .
H31 H 0.4613 0.3100 0.6659 0.078 Uiso 1 1 calc R . . . .
C37 C 0.7840(2) 0.2671(3) 0.41590(19) 0.0627(7) Uani 1 1 d . . . . .
H37 H 0.8575 0.3360 0.4336 0.075 Uiso 1 1 calc R . . . .
C5 C 0.6270(3) 0.1785(3) 0.05682(16) 0.0612(6) Uani 1 1 d . . . . .
H5 H 0.6184 0.1256 0.0063 0.073 Uiso 1 1 calc R . . . .
C3 C 0.7626(2) 0.2531(3) 0.18883(17) 0.0601(6) Uani 1 1 d . . . . .
H3 H 0.8484 0.2529 0.2294 0.072 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Cu1 2.3703(3) . ?
Cu1 P1 2.2533(5) . ?
Cu1 P2 2.2336(5) . ?
P1 C7 1.8257(19) . ?
P1 C13 1.8288(18) . ?
P1 C1 1.8281(19) . ?
P2 C26 1.8322(19) . ?
P2 C33 1.8230(19) . ?
P2 C27 1.8299(19) . ?
C7 C8 1.386(3) . ?
C7 C12 1.390(3) . ?
C26 C21 1.407(3) . ?
C26 C25 1.394(3) . ?
C21 C20 1.436(3) . ?
C21 C22 1.407(3) . ?
C13 C18 1.403(3) . ?
C13 C14 1.390(3) . ?
C20 C19 1.201(3) . ?
C18 C19 1.437(3) . ?
C18 C17 1.402(3) . ?
C1 C6 1.388(3) . ?
C1 C2 1.384(3) . ?
C33 C34 1.374(3) . ?
C33 C38 1.397(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.383(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.366(3) . ?
C27 C28 1.390(3) . ?
C27 C32 1.387(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.368(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.384(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.387(3) . ?
C16 H16 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.394(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.388(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(3) . ?
C38 H38 0.9500 . ?
C38 C37 1.380(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.401(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.368(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(4) . ?
C10 C9 1.370(4) . ?
C24 H24 0.9500 . ?
C11 H11 0.9500 . ?
C9 H9 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.364(4) . ?
C4 C3 1.377(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.364(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.367(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.377(4) . ?
C31 H31 0.9500 . ?
C37 H37 0.9500 . ?
C5 H5 0.9500 . ?
C3 H3 0.9500 . ?

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
P1 Cu1 Br1 113.940(17) . . ?
P2 Cu1 Br1 116.596(17) . . ?
P2 Cu1 P1 129.38(2) . . ?
C7 P1 Cu1 118.06(6) . . ?
C7 P1 C13 103.87(8) . . ?
C7 P1 C1 105.30(9) . . ?
C13 P1 Cu1 106.91(6) . . ?
C1 P1 Cu1 118.48(6) . . ?
C1 P1 C13 102.14(8) . . ?
C26 P2 Cu1 108.01(6) . . ?
C33 P2 Cu1 117.29(6) . . ?
C33 P2 C26 105.94(9) . . ?
C33 P2 C27 104.07(9) . . ?
C27 P2 Cu1 118.36(6) . . ?
C27 P2 C26 101.45(8) . . ?
C8 C7 P1 123.77(16) . . ?
C8 C7 C12 119.02(19) . . ?
C12 C7 P1 117.16(15) . . ?
C21 C26 P2 119.60(14) . . ?
C25 C26 P2 121.71(15) . . ?
C25 C26 C21 118.64(17) . . ?
C26 C21 C20 122.92(16) . . ?
C26 C21 C22 119.29(18) . . ?
C22 C21 C20 117.78(17) . . ?
C18 C13 P1 117.12(13) . . ?
C14 C13 P1 123.39(15) . . ?
C14 C13 C18 119.46(17) . . ?
C19 C20 C21 172.88(19) . . ?
C13 C18 C19 120.38(16) . . ?
C17 C18 C13 119.25(18) . . ?
C17 C18 C19 120.36(18) . . ?
C20 C19 C18 178.2(2) . . ?
C6 C1 P1 122.92(15) . . ?
C2 C1 P1 118.54(16) . . ?
C2 C1 C6 118.51(19) . . ?
C34 C33 P2 124.61(15) . . ?
C34 C33 C38 118.82(19) . . ?
C38 C33 P2 116.53(16) . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.50(19) . . ?
C15 C14 H14 119.7 . . ?
C26 C25 H25 119.6 . . ?
C24 C25 C26 120.9(2) . . ?
C24 C25 H25 119.6 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.7(2) . . ?
C23 C22 H22 119.6 . . ?
C28 C27 P2 116.94(14) . . ?
C32 C27 P2 124.19(17) . . ?
C32 C27 C28 118.86(19) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.97(19) . . ?
C16 C15 H15 120.0 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.6(2) . . ?
C29 C28 H28 119.7 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.3(2) . . ?
C9 C8 H8 119.9 . . ?
C7 C12 H12 119.8 . . ?
C11 C12 C7 120.3(2) . . ?
C11 C12 H12 119.8 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.0(2) . . ?
C16 C17 H17 120.0 . . ?
C15 C16 C17 120.71(19) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.4(2) . . ?
C35 C34 H34 119.8 . . ?
C1 C6 H6 119.9 . . ?
C5 C6 C1 120.3(2) . . ?
C5 C6 H6 119.9 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 120.9(2) . . ?
C3 C2 H2 119.5 . . ?
C33 C38 H38 119.9 . . ?
C37 C38 C33 120.2(2) . . ?
C37 C38 H38 119.9 . . ?
C27 C32 H32 120.3 . . ?
C27 C32 C31 119.4(2) . . ?
C31 C32 H32 120.3 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(2) . . ?
C30 C29 H29 119.9 . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.8(2) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 C25 120.3(2) . . ?
C23 C24 H24 119.9 . . ?
C12 C11 C10 120.1(2) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(2) . . ?
C10 C9 H9 119.8 . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.1(2) . . ?
C3 C4 H4 120.0 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.9(2) . . ?
C31 C30 H30 120.1 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.5(2) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 120.2 . . ?
C35 C36 C37 119.6(2) . . ?
C37 C36 H36 120.2 . . ?
C32 C31 H31 119.5 . . ?
C30 C31 C32 121.0(2) . . ?
C30 C31 H31 119.5 . . ?
C38 C37 H37 119.7 . . ?
C36 C37 C38 120.5(2) . . ?
C36 C37 H37 119.7 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.5(2) . . ?
C4 C5 H5 119.8 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(2) . . ?
C4 C3 H3 120.1 . . ?

_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 1.380
_oxdiff_exptl_absorpt_empirical_full_min 0.758
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_4148-liuli-1
_database_code_depnum_ccdc_archive 'CCDC 2104874'
_audit_update_record             
;
2021-08-21 deposited with the CCDC.	2022-01-12 downloaded from the CCDC.
;
_audit_creation_date             2020-09-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H32 Br Cu O2 P2'
_chemical_formula_sum            'C40 H32 Br Cu O2 P2'
_chemical_formula_weight         750.04
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O P Br Cu'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.1192(2)
_cell_length_b                   12.5675(3)
_cell_length_c                   12.6953(2)
_cell_angle_alpha                90.6640(10)
_cell_angle_beta                 114.373(2)
_cell_angle_gamma                108.705(2)
_cell_volume                     1644.87(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15757
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.0330
_cell_measurement_theta_min      3.7290
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.901
_exptl_absorpt_coefficient_mu    3.557
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            33367
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.354
_diffrn_reflns_theta_min         3.766
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      8.00  46.00   0.50    1.74    --   37.97  57.00 -30.00   76
  2  ω     49.00 110.00   0.50    1.74    --   37.97  57.00 -30.00  122
  3  ω     60.00 115.00   0.50    1.74    --   37.97  57.00 -90.00  110
  4  ω    134.00 160.00   0.50    1.74    --  112.45 109.00 -80.00   52
  5  ω     77.00 124.00   0.50    1.74    --   37.97 178.00-150.00   94
  6  ω     60.00 126.00   0.50    1.74    --   37.97 178.00 -60.00  132
  7  ω     75.00 177.00   0.50    1.74    --  112.45  77.00-150.00  204
  8  ω     67.00  92.00   0.50    1.74    --   37.97-109.00-176.00   50
  9  ω     28.00  55.00   0.50    1.74    --   37.97-109.00-176.00   54
 10  ω     67.00 108.00   0.50    1.74    --  112.45-109.00-176.00   82
 11  ω     65.00 106.00   0.50    1.74    --  112.45 -94.00 -90.00   82
 12  ω     49.00 105.00   0.50    1.74    --  112.45 -94.00   0.00  112
 13  ω     32.00 115.00   0.50    1.74    --  112.45-111.00 150.00  166
 14  ω     28.00 105.00   0.50    1.74    --  112.45 -94.00  60.00  154
 15  ω     31.00 108.00   0.50    1.74    --  112.45 -94.00 -60.00  154
 16  ω     34.00  59.00   0.50    1.74    --  112.45 -94.00 -90.00   50
 17  ω     33.00  95.00   0.50    1.74    --  112.45 -94.00-120.00  124
 18  ω     14.00  40.00   0.50    1.74    --   37.97  57.00 -90.00   52
 19  ω      6.00  37.00   0.50    1.74    --   37.97  94.00 -98.34   62
 20  ω      8.00 111.00   0.50    1.74    --   37.97  57.00-150.00  206
 21  ω     12.00 111.00   0.50    1.74    --   37.97  77.00   0.00  198
 22  ω     42.00  68.00   0.50    1.74    --   37.97  57.00 150.00   52
 23  ω     83.00 115.00   0.50    1.74    --   37.97  57.00 150.00   64
 24  ω      8.00  83.00   0.50    1.74    --   37.97  57.00 120.00  150
 25  ω     -5.00  41.00   0.50    1.74    --   37.97  90.00 177.01   92
 26  ω    -65.00  38.00   0.50    1.74    --  -37.97  57.00  90.00  206
 27  ω    -54.00 -29.00   0.50    0.43    --    0.00 109.00 -80.00   50
 28  ω    -48.00 -10.00   0.50    1.74    --  -37.97 109.00 -80.00   76
 29  ω    -62.00  39.00   0.50    1.74    --  -37.97  57.00 -30.00  202
 30  ω    -60.00  -2.00   0.50    1.74    --  -37.97 -77.00  60.00  116
 31  ω    -52.00  -1.00   0.50    1.74    --  -37.97 -77.00 -60.00  102
 32  ω    -84.00 -58.00   0.50    1.74    --  -98.50 -83.00 -19.14   52
 33  ω    -90.00 -60.00   0.50    1.74    --  -98.50 -77.00 -90.00   60
 34  ω    -85.00 -58.00   0.50    1.74    --  -98.50 -83.00-128.82   54
 35  ω    -87.00 -60.00   0.50    1.74    --  -98.50 -77.00-150.00   54
 36  ω    -88.00 -60.00   0.50    1.74    --  -98.50 -77.00-120.00   56
 37  ω    -93.00 -60.00   0.50    1.74    --  -98.50 -77.00-180.00   66
 38  ω   -113.00 -88.00   0.50    1.74    --  -37.97 -77.00 -60.00   50
 39  ω   -143.00-115.00   0.50    1.74    --  -98.50-109.00-176.00   56
 40  ω   -139.00-112.00   0.50    1.74    --  -98.50 -77.00-180.00   54
 41  ω   -130.00 -60.00   0.50    1.74    --  -98.50 -77.00 -98.40  140
 42  ω   -104.00 -58.00   0.50    1.74    --  -98.50 -83.00 -39.38   92
 43  ω    -98.00 -63.00   0.50    1.74    --  -98.50 -70.00  35.43   70
 44  ω    -83.00 -58.00   0.50    1.74    --  -98.50 -83.00  85.56   50
 45  ω    -83.00 -58.00   0.50    1.74    --  -98.50 -81.00 113.98   50
 46  ω    -85.00 -60.00   0.50    1.74    --  -98.50 -77.00  60.00   50
 47  ω    -88.00 -61.00   0.50    1.74    --  -98.50 -74.00 135.65   54
 48  ω    -84.00 -58.00   0.50    1.74    --  -98.50 -82.00 167.07   52
 49  ω    -95.00 -60.00   0.50    1.74    --  -98.50 -77.00  90.00   70
 50  ω   -109.00 -60.00   0.50    1.74    --  -98.50 -77.00  30.00   98
 51  ω   -115.00 -60.00   0.50    1.74    --  -98.50 -77.00   5.04  110
 52  ω   -116.00 -79.00   0.50    1.74    --  -37.97 -77.00  60.00   74
 53  ω   -129.00 -59.00   0.50    1.74    --  -98.50 -79.00 -75.98  140
 54  ω   -134.00 -61.00   0.50    1.74    --  -98.50 -74.00 -16.41  146
 55  ω   -155.00-129.00   0.50    1.74    --  -98.50 -82.00 167.07   52
 56  ω   -123.00 -60.00   0.50    1.74    --  -98.50 -78.00 173.17  126
 57  ω   -150.00 -62.00   0.50    1.74    --  -98.50 -72.00 144.15  176
 58  ω   -157.00-131.00   0.50    1.74    --  -98.50 -77.00  90.00   52
 59  ω   -161.00 -63.00   0.50    1.74    --  -98.50 -70.00 116.58  196
 60  ω   -151.00 -63.00   0.50    1.74    --  -98.50 -71.00  64.29  176
 61  ω   -171.00-126.00   0.50    1.74    --  -98.50 -83.00 -39.38   90
 62  ω   -170.00-118.00   0.50    1.74    --  -98.50 -70.00  35.43  104
 63  ω   -158.00-133.00   0.50    1.74    --  -98.50 -81.00 113.98   50
 64  ω   -177.00-151.00   0.50    1.74    --  -98.50 -78.00 173.17   52
 65  ω   -174.00-107.00   0.50    1.74    --  -98.50 -83.00  85.56  134
 66  ω   -162.00-132.00   0.50    1.74    --  -98.50 -77.00   5.04   60
 67  ω   -167.00-102.00   0.50    1.74    --  -98.50 -83.00 -19.14  130
 68  ω   -171.00 -62.00   0.50    1.74    --  -98.50 -73.00  12.64  218
 69  ω   -176.00-113.00   0.50    1.74    --  -98.50 -83.00-128.82  126
 70  ω   -176.00 -60.00   0.50    1.74    --  -98.50 -78.00 -64.86  232
 71  ω   -167.00 -58.00   0.50    1.74    --  -98.50 -82.00 106.04  218
 72  ω   -176.00-105.00   0.50    1.74    --  -98.50 -77.00  60.00  142
 73  ω   -163.00-104.00   0.50    1.74    --  -98.50 -74.00 135.65  118
 74  ω   -175.00-114.00   0.50    1.74    --  -98.50 -77.00  30.00  122
 75  ω   -174.00-147.00   0.50    1.74    --  -98.50 -77.00 -98.40   54
 76  ω   -177.00-106.00   0.50    1.74    --  -98.50 -77.00-150.00  142
 77  ω   -127.00 -61.00   0.50    1.74    --  -98.50 -75.00 -37.94  132
 78  ω   -163.00-103.00   0.50    1.74    --  -98.50 -77.00-120.00  120
 79  ω   -172.00 -62.00   0.50    1.74    --  -98.50 -73.00-164.63  220
 80  ω    -74.00 -49.00   0.50    1.74    --  -98.50 109.00 -80.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0933141000
_diffrn_orient_matrix_UB_12      0.0797287000
_diffrn_orient_matrix_UB_13      0.1182367000
_diffrn_orient_matrix_UB_21      0.0286178000
_diffrn_orient_matrix_UB_22      0.1001170000
_diffrn_orient_matrix_UB_23      -0.0653446000
_diffrn_orient_matrix_UB_31      -0.1131384000
_diffrn_orient_matrix_UB_32      0.0291342000
_diffrn_orient_matrix_UB_33      0.0025373000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5788
_reflns_number_total             6283
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         6283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0335
_refine_ls_restrained_S_all      1.089
_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)+(0.0449P)²+1.5536P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0899
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C28(H28), C8(H8), C32(H32), C17(H17), C36(H36), C42(H42), C11(H11),
 C27(H27), C25(H25), C15(H15), C34(H34), C21(H21), C33(H33), C41(H41), C14(H14),
  C19(H19), C26(H26), C38(H38), C13(H13), C35(H35), C20(H20), C12(H12),
 C18(H18), C40(H40), C39(H39)
2.b Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.35465(2) 0.20050(2) 0.35684(2) 0.03039(8) Uani 1 1 d . . . . .
Cu2 Cu 0.23896(3) 0.25651(3) 0.45268(3) 0.02925(10) Uani 1 1 d . . . . .
P9 P 0.27018(5) 0.21373(5) 0.63269(5) 0.02567(13) Uani 1 1 d . . . . .
P30 P 0.07793(6) 0.30297(5) 0.31346(5) 0.02740(13) Uani 1 1 d . . . . .
O45 O 0.63530(17) 0.41982(15) 1.05170(14) 0.0374(4) Uani 1 1 d . . . . .
O43 O 0.71406(18) 0.60801(15) 0.97912(15) 0.0396(4) Uani 1 1 d . . . . .
C23 C 0.3336(2) 0.47029(18) 0.4810(2) 0.0266(5) Uani 1 1 d . . . . .
C4 C 0.4446(2) 0.43792(19) 0.69943(19) 0.0256(4) Uani 1 1 d . . . . .
C29 C 0.2782(2) 0.50835(19) 0.3714(2) 0.0270(5) Uani 1 1 d . . . . .
C5 C 0.5495(2) 0.53190(19) 0.7795(2) 0.0282(5) Uani 1 1 d . . . . .
H5 H 0.5768 0.6000 0.7537 0.034 Uiso 1 1 calc R . . . .
C28 C 0.3430(2) 0.6182(2) 0.3580(2) 0.0294(5) Uani 1 1 d . . . . .
H28 H 0.4206 0.6647 0.4193 0.035 Uiso 1 1 calc R . . . .
C10 C 0.3295(2) 0.09788(19) 0.6810(2) 0.0301(5) Uani 1 1 d . . . . .
C3 C 0.4028(2) 0.33578(19) 0.7384(2) 0.0264(4) Uani 1 1 d . . . . .
C16 C 0.1408(2) 0.19415(19) 0.6776(2) 0.0285(5) Uani 1 1 d . . . . .
C8 C 0.4652(2) 0.32911(19) 0.8569(2) 0.0284(5) Uani 1 1 d . . . . .
H8 H 0.4367 0.2617 0.8833 0.034 Uiso 1 1 calc R . . . .
C31 C -0.0333(2) 0.33354(19) 0.36070(19) 0.0280(5) Uani 1 1 d . . . . .
C7 C 0.5683(2) 0.4204(2) 0.9355(2) 0.0305(5) Uani 1 1 d . . . . .
C6 C 0.6114(2) 0.5234(2) 0.8955(2) 0.0305(5) Uani 1 1 d . . . . .
C22 C 0.3829(2) 0.44960(18) 0.5786(2) 0.0265(5) Uani 1 1 d . . . . .
C32 C -0.0913(2) 0.2492(2) 0.4119(2) 0.0319(5) Uani 1 1 d . . . . .
H32 H -0.0672 0.1856 0.4250 0.038 Uiso 1 1 calc R . . . .
C24 C 0.1593(2) 0.4388(2) 0.2802(2) 0.0296(5) Uani 1 1 d . . . . .
C37 C -0.0348(2) 0.2113(2) 0.1714(2) 0.0307(5) Uani 1 1 d . . . . .
C17 C 0.1374(2) 0.2831(2) 0.7398(2) 0.0310(5) Uani 1 1 d . . . . .
H17 H 0.2069 0.3521 0.7672 0.037 Uiso 1 1 calc R . . . .
C36 C -0.0658(2) 0.4303(2) 0.3461(2) 0.0337(5) Uani 1 1 d . . . . .
H36 H -0.0262 0.4877 0.3140 0.040 Uiso 1 1 calc R . . . .
C42 C -0.1446(2) 0.2313(2) 0.0937(2) 0.0338(5) Uani 1 1 d . . . . .
H42 H -0.1610 0.2946 0.1124 0.041 Uiso 1 1 calc R . . . .
C11 C 0.4035(2) 0.0729(2) 0.6308(2) 0.0340(5) Uani 1 1 d . . . . .
H11 H 0.4119 0.1084 0.5693 0.041 Uiso 1 1 calc R . . . .
C27 C 0.2916(2) 0.6571(2) 0.2538(2) 0.0334(5) Uani 1 1 d . . . . .
H27 H 0.3340 0.7302 0.2453 0.040 Uiso 1 1 calc R . . . .
C25 C 0.1106(2) 0.4796(2) 0.1751(2) 0.0374(6) Uani 1 1 d . . . . .
H25 H 0.0328 0.4341 0.1133 0.045 Uiso 1 1 calc R . . . .
C15 C 0.3167(2) 0.0432(2) 0.7726(2) 0.0339(5) Uani 1 1 d . . . . .
H15 H 0.2669 0.0585 0.8061 0.041 Uiso 1 1 calc R . . . .
C34 C -0.2186(2) 0.3553(2) 0.4257(2) 0.0346(5) Uani 1 1 d . . . . .
H34 H -0.2827 0.3617 0.4449 0.041 Uiso 1 1 calc R . . . .
C21 C 0.0359(2) 0.0898(2) 0.6393(2) 0.0349(5) Uani 1 1 d . . . . .
H21 H 0.0375 0.0287 0.5986 0.042 Uiso 1 1 calc R . . . .
C33 C -0.1845(2) 0.2601(2) 0.4433(2) 0.0341(5) Uani 1 1 d . . . . .
H33 H -0.2239 0.2032 0.4762 0.041 Uiso 1 1 calc R . . . .
C41 C -0.2295(3) 0.1572(2) -0.0114(2) 0.0392(6) Uani 1 1 d . . . . .
H41 H -0.3014 0.1721 -0.0637 0.047 Uiso 1 1 calc R . . . .
C14 C 0.3785(3) -0.0345(2) 0.8138(2) 0.0404(6) Uani 1 1 d . . . . .
H14 H 0.3705 -0.0703 0.8753 0.049 Uiso 1 1 calc R . . . .
C19 C -0.0730(3) 0.1675(2) 0.7226(2) 0.0417(6) Uani 1 1 d . . . . .
H19 H -0.1444 0.1590 0.7369 0.050 Uiso 1 1 calc R . . . .
C26 C 0.1766(3) 0.5872(2) 0.1619(2) 0.0393(6) Uani 1 1 d . . . . .
H26 H 0.1438 0.6127 0.0910 0.047 Uiso 1 1 calc R . . . .
C38 C -0.0138(3) 0.1147(2) 0.1438(2) 0.0386(6) Uani 1 1 d . . . . .
H38 H 0.0590 0.1003 0.1949 0.046 Uiso 1 1 calc R . . . .
C13 C 0.4516(3) -0.0585(2) 0.7638(3) 0.0421(6) Uani 1 1 d . . . . .
H13 H 0.4923 -0.1106 0.7914 0.051 Uiso 1 1 calc R . . . .
C46 C 0.5882(3) 0.3176(2) 1.0931(2) 0.0381(6) Uani 1 1 d . . . . .
H46A H 0.5939 0.2552 1.0539 0.057 Uiso 1 1 calc GR . . . .
H46B H 0.4994 0.3024 1.0770 0.057 Uiso 1 1 calc GR . . . .
H46C H 0.6397 0.3266 1.1761 0.057 Uiso 1 1 calc GR . . . .
C35 C -0.1579(3) 0.4412(2) 0.3796(2) 0.0377(6) Uani 1 1 d . . . . .
H35 H -0.1787 0.5066 0.3709 0.045 Uiso 1 1 calc R . . . .
C20 C -0.0696(2) 0.0774(2) 0.6618(2) 0.0412(6) Uani 1 1 d . . . . .
H20 H -0.1386 0.0081 0.6359 0.049 Uiso 1 1 calc R . . . .
C12 C 0.4644(3) -0.0048(2) 0.6722(3) 0.0401(6) Uani 1 1 d . . . . .
H12 H 0.5137 -0.0209 0.6387 0.048 Uiso 1 1 calc R . . . .
C18 C 0.0301(3) 0.2703(2) 0.7620(2) 0.0382(6) Uani 1 1 d . . . . .
H18 H 0.0283 0.3308 0.8032 0.046 Uiso 1 1 calc R . . . .
C40 C -0.2074(3) 0.0613(2) -0.0382(3) 0.0464(7) Uani 1 1 d . . . . .
H40 H -0.2640 0.0119 -0.1088 0.056 Uiso 1 1 calc R . . . .
C39 C -0.1012(3) 0.0393(2) 0.0400(3) 0.0476(7) Uani 1 1 d . . . . .
H39 H -0.0880 -0.0265 0.0233 0.057 Uiso 1 1 calc R . . . .
C44 C 0.7669(3) 0.7109(2) 0.9404(2) 0.0431(6) Uani 1 1 d . . . . .
H44A H 0.7906 0.6930 0.8808 0.065 Uiso 1 1 calc GR . . . .
H44B H 0.8422 0.7623 1.0056 0.065 Uiso 1 1 calc GR . . . .
H44C H 0.7030 0.7460 0.9089 0.065 Uiso 1 1 calc GR . . . .


_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 Cu2 2.4418(4) . ?
Cu2 P9 2.2584(6) . ?
Cu2 P30 2.2762(7) . ?
Cu2 C23 2.515(2) . ?
Cu2 C22 2.526(2) . ?
P9 C10 1.828(2) . ?
P9 C3 1.824(2) . ?
P9 C16 1.827(2) . ?
P30 C31 1.822(2) . ?
P30 C24 1.829(2) . ?
P30 C37 1.832(2) . ?
O45 C7 1.361(3) . ?
O45 C46 1.430(3) . ?
O43 C6 1.357(3) . ?
O43 C44 1.437(3) . ?
C23 C29 1.437(3) . ?
C23 C22 1.207(3) . ?
C4 C5 1.410(3) . ?
C4 C3 1.398(3) . ?
C4 C22 1.436(3) . ?
C29 C28 1.404(3) . ?
C29 C24 1.404(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.373(3) . ?
C28 H28 0.9300 . ?
C28 C27 1.381(3) . ?
C10 C11 1.398(4) . ?
C10 C15 1.396(3) . ?
C3 C8 1.395(3) . ?
C16 C17 1.383(3) . ?
C16 C21 1.406(3) . ?
C8 H8 0.9300 . ?
C8 C7 1.378(3) . ?
C31 C32 1.398(3) . ?
C31 C36 1.385(3) . ?
C7 C6 1.416(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.386(4) . ?
C24 C25 1.398(3) . ?
C37 C42 1.394(4) . ?
C37 C38 1.387(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.402(3) . ?
C36 H36 0.9300 . ?
C36 C35 1.390(4) . ?
C42 H42 0.9300 . ?
C42 C41 1.389(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.389(4) . ?
C27 H27 0.9300 . ?
C27 C26 1.387(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.385(3) . ?
C15 H15 0.9300 . ?
C15 C14 1.394(4) . ?
C34 H34 0.9300 . ?
C34 C33 1.379(4) . ?
C34 C35 1.382(4) . ?
C21 H21 0.9300 . ?
C21 C20 1.384(4) . ?
C33 H33 0.9300 . ?
C41 H41 0.9300 . ?
C41 C40 1.384(4) . ?
C14 H14 0.9300 . ?
C14 C13 1.382(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.384(4) . ?
C19 C18 1.383(4) . ?
C26 H26 0.9300 . ?
C38 H38 0.9300 . ?
C38 C39 1.389(4) . ?
C13 H13 0.9300 . ?
C13 C12 1.388(4) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C35 H35 0.9300 . ?
C20 H20 0.9300 . ?
C12 H12 0.9300 . ?
C18 H18 0.9300 . ?
C40 H40 0.9300 . ?
C40 C39 1.378(5) . ?
C39 H39 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?

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 Cu2 C23 101.86(5) . . ?
Br1 Cu2 C22 108.01(5) . . ?
P9 Cu2 Br1 118.91(2) . . ?
P9 Cu2 P30 131.54(3) . . ?
P9 Cu2 C23 105.56(6) . . ?
P9 Cu2 C22 79.22(5) . . ?
P30 Cu2 Br1 107.41(2) . . ?
P30 Cu2 C23 76.45(5) . . ?
P30 Cu2 C22 100.24(6) . . ?
C23 Cu2 C22 27.71(7) . . ?
C10 P9 Cu2 119.37(8) . . ?
C3 P9 Cu2 106.71(7) . . ?
C3 P9 C10 101.27(11) . . ?
C3 P9 C16 102.99(11) . . ?
C16 P9 Cu2 119.01(8) . . ?
C16 P9 C10 104.86(11) . . ?
C31 P30 Cu2 115.60(8) . . ?
C31 P30 C24 103.90(11) . . ?
C31 P30 C37 101.43(11) . . ?
C24 P30 Cu2 105.58(8) . . ?
C24 P30 C37 105.84(10) . . ?
C37 P30 Cu2 122.75(9) . . ?
C7 O45 C46 115.83(19) . . ?
C6 O43 C44 116.74(19) . . ?
C29 C23 Cu2 109.68(15) . . ?
C22 C23 Cu2 76.67(15) . . ?
C22 C23 C29 173.1(2) . . ?
C5 C4 C22 118.8(2) . . ?
C3 C4 C5 119.8(2) . . ?
C3 C4 C22 121.3(2) . . ?
C28 C29 C23 118.8(2) . . ?
C28 C29 C24 120.3(2) . . ?
C24 C29 C23 120.9(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.3(2) . . ?
C6 C5 H5 119.8 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.0(2) . . ?
C27 C28 H28 120.0 . . ?
C11 C10 P9 116.92(17) . . ?
C15 C10 P9 123.4(2) . . ?
C15 C10 C11 119.3(2) . . ?
C4 C3 P9 119.22(17) . . ?
C8 C3 P9 121.65(16) . . ?
C8 C3 C4 119.1(2) . . ?
C17 C16 P9 121.35(17) . . ?
C17 C16 C21 118.7(2) . . ?
C21 C16 P9 119.65(19) . . ?
C3 C8 H8 119.3 . . ?
C7 C8 C3 121.3(2) . . ?
C7 C8 H8 119.3 . . ?
C32 C31 P30 115.55(18) . . ?
C36 C31 P30 125.02(18) . . ?
C36 C31 C32 119.4(2) . . ?
O45 C7 C8 124.7(2) . . ?
O45 C7 C6 115.8(2) . . ?
C8 C7 C6 119.5(2) . . ?
O43 C6 C5 125.0(2) . . ?
O43 C6 C7 115.1(2) . . ?
C5 C6 C7 119.9(2) . . ?
C23 C22 Cu2 75.62(15) . . ?
C23 C22 C4 173.6(2) . . ?
C4 C22 Cu2 110.38(14) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.3(2) . . ?
C33 C32 H32 119.8 . . ?
C29 C24 P30 115.90(17) . . ?
C25 C24 P30 125.57(18) . . ?
C25 C24 C29 118.5(2) . . ?
C42 C37 P30 122.49(19) . . ?
C38 C37 P30 118.4(2) . . ?
C38 C37 C42 119.0(2) . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.6(2) . . ?
C18 C17 H17 119.7 . . ?
C31 C36 H36 120.1 . . ?
C31 C36 C35 119.8(2) . . ?
C35 C36 H36 120.1 . . ?
C37 C42 H42 119.8 . . ?
C41 C42 C37 120.4(3) . . ?
C41 C42 H42 119.8 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(2) . . ?
C12 C11 H11 119.8 . . ?
C28 C27 H27 120.0 . . ?
C28 C27 C26 120.0(2) . . ?
C26 C27 H27 120.0 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.8(2) . . ?
C26 C25 H25 119.6 . . ?
C10 C15 H15 120.1 . . ?
C14 C15 C10 119.9(2) . . ?
C14 C15 H15 120.1 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(2) . . ?
C35 C34 H34 119.9 . . ?
C16 C21 H21 119.8 . . ?
C20 C21 C16 120.5(3) . . ?
C20 C21 H21 119.8 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.8(2) . . ?
C34 C33 H33 120.1 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 C42 120.1(3) . . ?
C40 C41 H41 120.0 . . ?
C15 C14 H14 119.8 . . ?
C13 C14 C15 120.4(2) . . ?
C13 C14 H14 119.8 . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.9(2) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 C27 120.4(2) . . ?
C25 C26 H26 119.8 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.2(3) . . ?
C39 C38 H38 119.9 . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C12 120.1(2) . . ?
C12 C13 H13 120.0 . . ?
O45 C46 H46A 109.5 . . ?
O45 C46 H46B 109.5 . . ?
O45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C36 C35 H35 119.8 . . ?
C34 C35 C36 120.3(2) . . ?
C34 C35 H35 119.8 . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(3) . . ?
C19 C18 H18 120.0 . . ?
C41 C40 H40 120.2 . . ?
C39 C40 C41 119.7(3) . . ?
C39 C40 H40 120.2 . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.5(3) . . ?
C40 C39 H39 119.7 . . ?
O43 C44 H44A 109.5 . . ?
O43 C44 H44B 109.5 . . ?
O43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

_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 1.364
_oxdiff_exptl_absorpt_empirical_full_min 0.766
####################################################################### 
# 
# 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_LN-S1-Cl
_database_code_depnum_ccdc_archive 'CCDC 2104872'
_audit_update_record             
;
2021-08-21 deposited with the CCDC.	2022-01-12 downloaded from the CCDC.
;
_audit_creation_date             2020-11-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C38 H28 Cl Cu P2'
_chemical_formula_sum            'C38 H28 Cl Cu P2'
_chemical_formula_weight         645.59
_chemical_oxdiff_formula         ' C H O Cl P Cu'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.36843 0.69943 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu -1.96878 0.60861 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.30360 0.43703 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.44320(10)
_cell_length_b                   10.08540(10)
_cell_length_c                   16.6463(2)
_cell_angle_alpha                94.7320(10)
_cell_angle_beta                 100.9820(10)
_cell_angle_gamma                91.6130(10)
_cell_volume                     1549.47(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7761
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.5660
_cell_measurement_theta_min      2.6920
_exptl_absorpt_coefficient_mu    2.957
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.3836
_exptl_crystal_description       block
_exptl_crystal_F_000             663.3993
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14868
_diffrn_reflns_theta_full        66.5994
_diffrn_reflns_theta_max         66.60
_diffrn_reflns_theta_min         2.71
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  26.00   0.50    0.05    --  -37.97  62.00  74.00   94
  2  ω     -3.00  22.00   0.50    0.05    --    0.00  62.00  74.00   50
  3  ω      6.00 111.00   0.50    0.05    --   37.97  62.00  74.00  210
  4  ω     80.00 128.00   0.50    0.05    --  112.45  62.00  74.00   96
  5  ω     88.00 175.00   0.50    0.05    --  112.45  77.00  90.00  174
  6  ω    143.00 173.00   0.50    0.05    --  112.45 111.00 -90.00   60
  7  ω    100.00 126.00   0.50    0.05    --  112.45 111.00 -90.00   52
  8  ω     83.00 168.00   0.50    0.05    --  112.45  45.00-180.00  170
  9  ω     63.00 114.00   0.50    0.05    --   37.97  57.00-180.00  102
 10  ω     21.00  69.00   0.50    0.05    --   37.97 -62.00 -63.00   96
 11  ω     37.00  80.00   0.50    0.05    --  112.45 -62.00 -63.00   86
 12  ω     77.00 103.00   0.50    0.05    --  112.45 -94.00-120.00   52
 13  ω     34.00 109.00   0.50    0.05    --  112.45-111.00  30.00  150
 14  ω     83.00 108.00   0.50    0.05    --  112.45 -94.00  60.00   50
 15  ω     74.00  99.00   0.50    0.05    --  112.45-111.00  60.00   50
 16  ω     42.00 105.00   0.50    0.05    --  112.45-111.00 150.00  126
 17  ω     40.00  65.00   0.50    0.05    --  112.45 -94.00  60.00   50
 18  ω     30.00  58.00   0.50    0.05    --  112.45-111.00  60.00   56
 19  ω     30.00 114.00   0.50    0.05    --  112.45-111.00 -60.00  168
 20  ω     30.00  56.00   0.50    0.05    --  112.45 -94.00-120.00   52
 21  ω    -28.00  15.00   0.50    0.05    --   37.97 -62.00 -63.00   86
 22  ω    -45.00 -20.00   0.50    0.05    --    0.00 -62.00 -63.00   50
 23  ω   -113.00  -5.00   0.50    0.05    --  -37.97 -62.00 -63.00  216
 24  ω    -54.00 -25.00   0.50    0.05    --  -98.50 111.00 120.00   58
 25  ω    -61.00 -36.00   0.50    0.05    --  -98.50  62.00  74.00   50
 26  ω    -72.00 -24.00   0.50    0.05    --  -98.50 111.00 150.00   96
 27  ω    -71.00 -31.00   0.50    0.05    --  -98.50 111.00  90.00   80
 28  ω    -85.00 -26.00   0.50    0.05    --  -98.50 111.00  60.00  118
 29  ω   -113.00 -88.00   0.50    0.05    --  -98.50  62.00  74.00   50
 30  ω   -162.00 -67.00   0.50    0.05    --  -98.50 -45.00   0.00  190
 31  ω   -118.00 -92.00   0.50    0.05    --  -98.50-111.00  90.00   52
 32  ω   -174.00 -74.00   0.50    0.05    --  -98.50 -62.00 -63.00  200
 33  ω    -89.00 -60.00   0.50    0.05    --    0.00-178.00-180.00   58
 34  ω     27.00  58.00   0.50    0.05    --   37.97  57.00-180.00   62
 35  ω     -3.00  39.00   0.50    0.05    --  -37.97  77.00-180.00   84
 36  ω     62.00 119.00   0.50    0.05    --   37.97 178.00 -60.00  114
 37  ω     68.00 150.00   0.50    0.05    --  112.45 178.00 -60.00  164
 38  ω    -46.00 -15.00   0.50    0.05    --  -98.50 111.00-150.00   62
 39  ω    -76.00 -45.00   0.50    0.05    --  -37.97  77.00-180.00   62
 40  ω    -84.00 -52.00   0.50    0.05    --  -98.50 111.00-150.00   64
 41  ω   -118.00 -41.00   0.50    0.05    --  -98.50 178.00 150.00  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0696924000
_diffrn_orient_matrix_UB_12      0.0666831000
_diffrn_orient_matrix_UB_13      0.0685845000
_diffrn_orient_matrix_UB_21      0.1043919000
_diffrn_orient_matrix_UB_22      0.1224461000
_diffrn_orient_matrix_UB_23      0.0071769000
_diffrn_orient_matrix_UB_31      -0.1091694000
_diffrn_orient_matrix_UB_32      0.0640351000
_diffrn_orient_matrix_UB_33      -0.0648373000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              11
_reflns_limit_k_min              -12
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                5053
_reflns_number_total             5469
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.4727
_refine_diff_density_min         -0.4236
_refine_diff_density_rms         0.0570
_refine_ls_d_res_high            0.8400
_refine_ls_d_res_low             16.2758
_refine_ls_goodness_of_fit_ref   1.0439
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    56
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0313
_refine_ls_restrained_S_all      1.0439
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0454P)²+0.4928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0860
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C6(H6), C7(H7), C41(H41), C4(H4), C5(H5), C14(H14), C20(H20),
 C31(H31), C28(H28), C37(H37), C16(H16), C25(H25), C40(H40), C39(H39), C18(H18),
  C11(H11), C38(H38), C35(H35), C27(H27), C26(H26), C33(H33), C13(H13),
 C19(H19), C34(H34), C12(H12), C32(H32), C17(H17)
;
_atom_sites_solution_primary     iterative
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
Cu1 Cu 0.26493(3) 0.38957(3) 0.272899(16) 0.03565(10) Uani 1.000000 .
P29 P 0.33550(5) 0.24856(4) 0.36786(3) 0.03008(11) Uani 1.000000 .
P8 P 0.37349(5) 0.43585(5) 0.16829(3) 0.03016(11) Uani 1.000000 .
Cl42 Cl 0.07220(6) 0.50912(6) 0.28320(4) 0.05330(15) Uani 1.000000 .
C9 C 0.43773(19) 0.60788(18) 0.16598(10) 0.0328(4) Uani 1.000000 .
C3 C 0.14087(19) 0.29399(19) 0.06859(11) 0.0338(4) Uani 1.000000 .
C21 C 0.14395(19) 0.21664(19) 0.13784(11) 0.0359(4) Uani 1.000000 .
C30 C 0.5223(2) 0.19890(19) 0.38235(11) 0.0347(4) Uani 1.000000 .
C22 C 0.14532(19) 0.15581(18) 0.19682(11) 0.0346(4) Uani 1.000000 .
C15 C 0.52047(19) 0.33437(19) 0.14548(11) 0.0340(4) Uani 1.000000 .
C24 C 0.13985(19) 0.06936(18) 0.26069(11) 0.0328(4) Uani 1.000000 .
C23 C 0.22404(19) 0.09390(18) 0.34010(11) 0.0331(4) Uani 1.000000 .
C2 C 0.23748(18) 0.40407(18) 0.07382(10) 0.0314(4) Uani 1.000000 .
C36 C 0.3076(2) 0.29424(18) 0.47232(11) 0.0340(4) Uani 1.000000 .
C10 C 0.5698(2) 0.6427(2) 0.14639(12) 0.0433(5) Uani 1.000000 .
H10 H 0.6293(2) 0.5768(2) 0.13157(12) 0.0519(5) Uiso 1.000000 R
C6 C 0.1269(2) 0.4476(2) -0.06392(11) 0.0426(5) Uani 1.000000 .
H6 H 0.1203(2) 0.5003(2) -0.10767(11) 0.0511(6) Uiso 1.000000 R
C7 C 0.2284(2) 0.4811(2) 0.00745(11) 0.0374(4) Uani 1.000000 .
H7 H 0.2906(2) 0.5554(2) 0.01101(11) 0.0449(5) Uiso 1.000000 R
C41 C 0.1751(2) 0.3437(2) 0.47976(12) 0.0425(5) Uani 1.000000 .
H41 H 0.1079(2) 0.3566(2) 0.43273(12) 0.0510(5) Uiso 1.000000 R
C4 C 0.0418(2) 0.2599(2) -0.00452(12) 0.0433(5) Uani 1.000000 .
H4 H -0.0205(2) 0.1854(2) -0.00909(12) 0.0519(6) Uiso 1.000000 R
C5 C 0.0361(2) 0.3367(2) -0.07007(12) 0.0460(5) Uani 1.000000 .
H5 H -0.0296(2) 0.3131(2) -0.11867(12) 0.0552(6) Uiso 1.000000 R
C14 C 0.3513(2) 0.7078(2) 0.18864(12) 0.0419(4) Uani 1.000000 .
H14 H 0.2644(2) 0.6857(2) 0.20377(12) 0.0503(5) Uiso 1.000000 R
C20 C 0.6464(2) 0.3351(2) 0.20440(13) 0.0480(5) Uani 1.000000 .
H20 H 0.6542(2) 0.3871(2) 0.25396(13) 0.0576(6) Uiso 1.000000 R
C31 C 0.5628(2) 0.0706(2) 0.36554(13) 0.0456(5) Uani 1.000000 .
H31 H 0.4925(2) 0.0022(2) 0.34895(13) 0.0548(6) Uiso 1.000000 R
C28 C 0.2165(2) 0.0004(2) 0.39661(13) 0.0463(5) Uani 1.000000 .
H28 H 0.2715(2) 0.0151(2) 0.44942(13) 0.0555(6) Uiso 1.000000 R
C37 C 0.4088(2) 0.2793(2) 0.54279(12) 0.0474(5) Uani 1.000000 .
H37 H 0.4988(2) 0.2470(2) 0.53897(12) 0.0569(6) Uiso 1.000000 R
C16 C 0.5112(2) 0.2539(2) 0.07272(13) 0.0463(5) Uani 1.000000 .
H16 H 0.4279(2) 0.2518(2) 0.03242(13) 0.0556(6) Uiso 1.000000 R
C25 C 0.0488(2) -0.0455(2) 0.24099(13) 0.0432(5) Uani 1.000000 .
H25 H -0.0093(2) -0.0606(2) 0.18902(13) 0.0519(5) Uiso 1.000000 R
C40 C 0.1410(2) 0.3742(2) 0.55672(13) 0.0486(5) Uani 1.000000 .
H40 H 0.0508(2) 0.4052(2) 0.56111(13) 0.0583(6) Uiso 1.000000 R
C39 C 0.2421(3) 0.3582(2) 0.62638(12) 0.0500(5) Uani 1.000000 .
H39 H 0.2199(3) 0.3781(2) 0.67798(12) 0.0600(6) Uiso 1.000000 R
C18 C 0.7495(2) 0.1798(2) 0.11809(16) 0.0543(6) Uani 1.000000 .
H18 H 0.8261(2) 0.1285(2) 0.10886(16) 0.0652(7) Uiso 1.000000 R
C11 C 0.6127(3) 0.7761(2) 0.14899(14) 0.0535(6) Uani 1.000000 .
H11 H 0.7015(3) 0.7991(2) 0.13646(14) 0.0642(7) Uiso 1.000000 R
C38 C 0.3742(3) 0.3134(2) 0.61986(13) 0.0565(6) Uani 1.000000 .
H38 H 0.4425(3) 0.3052(2) 0.66722(13) 0.0678(7) Uiso 1.000000 R
C35 C 0.6296(2) 0.2991(2) 0.40826(15) 0.0491(5) Uani 1.000000 .
H35 H 0.6042(2) 0.3860(2) 0.42005(15) 0.0589(6) Uiso 1.000000 R
C27 C 0.1286(3) -0.1135(2) 0.37533(15) 0.0567(6) Uani 1.000000 .
H27 H 0.1262(3) -0.1754(2) 0.41355(15) 0.0681(7) Uiso 1.000000 R
C26 C 0.0446(3) -0.1364(2) 0.29800(15) 0.0521(5) Uani 1.000000 .
H26 H -0.0150(3) -0.2131(2) 0.28422(15) 0.0625(6) Uiso 1.000000 R
C33 C 0.8128(2) 0.1429(2) 0.39861(15) 0.0547(6) Uani 1.000000 .
H33 H 0.9098(2) 0.1243(2) 0.40356(15) 0.0656(7) Uiso 1.000000 R
C13 C 0.3939(3) 0.8399(2) 0.18884(15) 0.0529(5) Uani 1.000000 .
H13 H 0.3335(3) 0.9062(2) 0.20184(15) 0.0634(7) Uiso 1.000000 R
C19 C 0.7605(2) 0.2592(3) 0.19022(16) 0.0569(6) Uani 1.000000 .
H19 H 0.8449(2) 0.2621(3) 0.22972(16) 0.0682(7) Uiso 1.000000 R
C34 C 0.7735(2) 0.2703(3) 0.41658(17) 0.0581(6) Uani 1.000000 .
H34 H 0.8443(2) 0.3378(3) 0.43450(17) 0.0697(7) Uiso 1.000000 R
C12 C 0.5252(3) 0.8741(2) 0.16990(14) 0.0545(6) Uani 1.000000 .
H12 H 0.5543(3) 0.9633(2) 0.17129(14) 0.0655(7) Uiso 1.000000 R
C32 C 0.7078(3) 0.0431(2) 0.37326(16) 0.0555(6) Uani 1.000000 .
H32 H 0.7341(3) -0.0434(2) 0.36120(16) 0.0666(7) Uiso 1.000000 R
C17 C 0.6253(3) 0.1765(3) 0.05964(15) 0.0577(6) Uani 1.000000 .
H17 H 0.6175(3) 0.1221(3) 0.01096(15) 0.0692(7) Uiso 1.000000 R


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P29 2.2334(5) . ?
Cu1 P8 2.2558(5) . ?
Cu1 Cl42 2.2370(6) . ?
P29 C30 1.8239(18) . ?
P29 C23 1.8324(19) . ?
P29 C36 1.8314(18) . ?
P8 C9 1.8277(19) . ?
P8 C15 1.8261(19) . ?
P8 C2 1.8301(17) . ?
C9 C10 1.391(3) . ?
C9 C14 1.387(3) . ?
C3 C21 1.441(3) . ?
C3 C2 1.403(3) . ?
C3 C4 1.398(3) . ?
C21 C22 1.198(3) . ?
C30 C31 1.381(3) . ?
C30 C35 1.393(3) . ?
C22 C24 1.437(2) . ?
C15 C20 1.390(3) . ?
C15 C16 1.388(3) . ?
C24 C23 1.405(3) . ?
C24 C25 1.401(3) . ?
C23 C28 1.396(3) . ?
C2 C7 1.393(2) . ?
C36 C41 1.384(3) . ?
C36 C37 1.386(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.389(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.387(3) . ?
C6 C5 1.376(3) . ?
C7 H7 0.9300 . ?
C41 H41 0.9300 . ?
C41 C40 1.392(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(3) . ?
C5 H5 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.380(3) . ?
C20 H20 0.9300 . ?
C20 C19 1.384(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.389(3) . ?
C28 H28 0.9300 . ?
C28 C27 1.379(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.402(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.388(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.378(3) . ?
C40 H40 0.9300 . ?
C40 C39 1.378(3) . ?
C39 H39 0.9300 . ?
C39 C38 1.359(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.372(4) . ?
C18 C17 1.372(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.371(3) . ?
C38 H38 0.9300 . ?
C35 H35 0.9300 . ?
C35 C34 1.381(3) . ?
C27 H27 0.9300 . ?
C27 C26 1.375(3) . ?
C26 H26 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.372(3) . ?
C33 C32 1.374(3) . ?
C13 H13 0.9300 . ?
C13 C12 1.378(3) . ?
C19 H19 0.9300 . ?
C34 H34 0.9300 . ?
C12 H12 0.9300 . ?
C32 H32 0.9300 . ?
C17 H17 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
P8 Cu1 P29 127.31(2) . . ?
Cl42 Cu1 P29 118.22(2) . . ?
Cl42 Cu1 P8 114.38(2) . . ?
C30 P29 Cu1 117.49(6) . . ?
C23 P29 Cu1 108.50(6) . . ?
C23 P29 C30 105.77(9) . . ?
C36 P29 Cu1 117.70(6) . . ?
C36 P29 C30 104.06(8) . . ?
C36 P29 C23 101.63(8) . . ?
C9 P8 Cu1 117.44(6) . . ?
C15 P8 Cu1 119.36(6) . . ?
C15 P8 C9 105.01(8) . . ?
C2 P8 Cu1 106.81(6) . . ?
C2 P8 C9 104.02(8) . . ?
C2 P8 C15 102.12(8) . . ?
C10 C9 P8 123.60(15) . . ?
C14 C9 P8 117.26(14) . . ?
C14 C9 C10 119.09(18) . . ?
C2 C3 C21 120.33(16) . . ?
C4 C3 C21 120.28(18) . . ?
C4 C3 C2 119.38(17) . . ?
C22 C21 C3 177.9(2) . . ?
C31 C30 P29 124.19(15) . . ?
C35 C30 P29 117.06(15) . . ?
C35 C30 C31 118.67(18) . . ?
C24 C22 C21 173.1(2) . . ?
C20 C15 P8 118.61(15) . . ?
C16 C15 P8 123.12(14) . . ?
C16 C15 C20 118.26(19) . . ?
C23 C24 C22 122.79(16) . . ?
C25 C24 C22 117.58(17) . . ?
C25 C24 C23 119.61(17) . . ?
C24 C23 P29 119.72(13) . . ?
C28 C23 P29 121.82(15) . . ?
C28 C23 C24 118.43(17) . . ?
C3 C2 P8 117.23(13) . . ?
C7 C2 P8 123.35(15) . . ?
C7 C2 C3 119.40(16) . . ?
C41 C36 P29 116.71(14) . . ?
C37 C36 P29 124.13(16) . . ?
C37 C36 C41 119.15(18) . . ?
H10 C10 C9 120.06(12) . . ?
C11 C10 C9 119.9(2) . . ?
C11 C10 H10 120.06(13) . . ?
C7 C6 H6 119.95(12) . . ?
C5 C6 H6 119.95(11) . . ?
C5 C6 C7 120.10(18) . . ?
C6 C7 C2 120.38(19) . . ?
H7 C7 C2 119.81(11) . . ?
H7 C7 C6 119.81(12) . . ?
H41 C41 C36 119.58(11) . . ?
C40 C41 C36 120.83(19) . . ?
C40 C41 H41 119.58(13) . . ?
H4 C4 C3 119.91(12) . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4 119.91(12) . . ?
C4 C5 C6 120.49(18) . . ?
H5 C5 C6 119.75(11) . . ?
H5 C5 C4 119.75(12) . . ?
H14 C14 C9 119.87(11) . . ?
C13 C14 C9 120.3(2) . . ?
C13 C14 H14 119.87(13) . . ?
H20 C20 C15 119.61(13) . . ?
C19 C20 C15 120.8(2) . . ?
C19 C20 H20 119.61(14) . . ?
H31 C31 C30 119.81(12) . . ?
C32 C31 C30 120.4(2) . . ?
C32 C31 H31 119.81(14) . . ?
H28 C28 C23 119.51(12) . . ?
C27 C28 C23 121.0(2) . . ?
C27 C28 H28 119.51(13) . . ?
H37 C37 C36 120.33(12) . . ?
C38 C37 C36 119.3(2) . . ?
C38 C37 H37 120.33(13) . . ?
H16 C16 C15 119.74(11) . . ?
C17 C16 C15 120.5(2) . . ?
C17 C16 H16 119.74(14) . . ?
H25 C25 C24 119.75(11) . . ?
C26 C25 C24 120.50(19) . . ?
C26 C25 H25 119.75(13) . . ?
H40 C40 C41 120.24(13) . . ?
C39 C40 C41 119.5(2) . . ?
C39 C40 H40 120.24(13) . . ?
H39 C39 C40 119.91(13) . . ?
C38 C39 C40 120.2(2) . . ?
C38 C39 H39 119.91(12) . . ?
C19 C18 H18 120.11(13) . . ?
C17 C18 H18 120.11(14) . . ?
C17 C18 C19 119.8(2) . . ?
H11 C11 C10 119.72(14) . . ?
C12 C11 C10 120.6(2) . . ?
C12 C11 H11 119.72(14) . . ?
C39 C38 C37 121.0(2) . . ?
H38 C38 C37 119.52(14) . . ?
H38 C38 C39 119.52(12) . . ?
H35 C35 C30 119.80(12) . . ?
C34 C35 C30 120.4(2) . . ?
C34 C35 H35 119.80(14) . . ?
H27 C27 C28 119.74(13) . . ?
C26 C27 C28 120.5(2) . . ?
C26 C27 H27 119.74(13) . . ?
C27 C26 C25 119.9(2) . . ?
H26 C26 C25 120.04(13) . . ?
H26 C26 C27 120.04(13) . . ?
C34 C33 H33 120.23(13) . . ?
C32 C33 H33 120.23(13) . . ?
C32 C33 C34 119.5(2) . . ?
H13 C13 C14 119.75(13) . . ?
C12 C13 C14 120.5(2) . . ?
C12 C13 H13 119.75(14) . . ?
C18 C19 C20 120.3(2) . . ?
H19 C19 C20 119.87(14) . . ?
H19 C19 C18 119.87(13) . . ?
C33 C34 C35 120.6(2) . . ?
H34 C34 C35 119.72(14) . . ?
H34 C34 C33 119.72(13) . . ?
C13 C12 C11 119.7(2) . . ?
H12 C12 C11 120.17(14) . . ?
H12 C12 C13 120.17(14) . . ?
C33 C32 C31 120.4(2) . . ?
H32 C32 C31 119.79(14) . . ?
H32 C32 C33 119.79(13) . . ?
C18 C17 C16 120.4(2) . . ?
H17 C17 C16 119.81(14) . . ?
H17 C17 C18 119.81(14) . . ?

_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 1.241
_oxdiff_exptl_absorpt_empirical_full_min 0.736
