# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2024

####################################################################### 
# 
# 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. 
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data_mk64
_database_code_depnum_ccdc_archive 'CCDC 2250183'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;TAMU
United States of America
;
_audit_update_record             
;
2023-03-20 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;
_audit_creation_date             2022-11-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
nbhuv@mail.chem.tamu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H39 Cu I P3'
_chemical_formula_sum            'C41 H39 Cu I P3'
_chemical_formula_weight         815.07
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   20.3125(9)
_cell_length_b                   10.3043(5)
_cell_length_c                   17.1562(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3590.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9207
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      70.08
_cell_measurement_theta_min      4.35
_shelx_estimated_absorpt_T_max   0.805
_shelx_estimated_absorpt_T_min   0.650
_exptl_absorpt_coefficient_mu    9.081
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0577 before and 0.0362 after correction.
 
For component 2:
 wR2(int) was 0.1430 before and 0.0503 after correction.
 The Ratio of minimum to maximum transmission is 0.71.

Final HKLF 4 output contains 41280 reflections, Rint = 0.0515
 (29025 with I > 3sig(I), Rint = 0.0487)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.052
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.025
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6246
_diffrn_reflns_point_group_measured_fraction_full 0.908
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.084
_diffrn_reflns_theta_min         4.353
_diffrn_ambient_temperature      110.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Venture (PHOTON III)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Bruker Venture Cu-IuS'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.750
_reflns_Friedel_fraction_full    0.810
_reflns_Friedel_fraction_max     0.805
_reflns_number_gt                6045
_reflns_number_total             6246
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX 3 (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Flack x determined using 2459 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(3)
_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         6246
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0223
_refine_ls_restrained_S_all      1.039
_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)+(0.0332P)²+1.1460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0573
_refine_special_details          
;
Several crystals were tried and all of them showed non-merohedral 
twinning. Data was collected on a twinned crystal. Both the twin 
domains were used for data integration. TWINABS (as implemented in 
APEX 3) was used for absorption correction and to generate hklf4 
file with only non overlapping reflections, and hklf5 file with 
all the reflections from the major component. While the former 
was used for strucure solution, the latter was used for the final 
least squares refinement. 
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8490(18)
 0.1510(18)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C4(H4A,H4B)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25),
  C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41)
3.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C)
;
_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 0.37249(2) 0.49759(2) 0.68283(3) 0.02264(7) Uani 1 1 d . . . . .
Cu1 Cu 0.43253(2) 0.57759(4) 0.56015(3) 0.01424(11) Uani 1 1 d . . . . .
P1 P 0.39976(4) 0.77375(8) 0.51334(5) 0.01319(17) Uani 1 1 d . . . . .
P2 P 0.43729(4) 0.47315(8) 0.44354(5) 0.01337(17) Uani 1 1 d . . . . .
P3 P 0.54228(4) 0.62731(8) 0.55851(6) 0.01431(17) Uani 1 1 d . . . . .
C1 C 0.46616(16) 0.8261(3) 0.4471(2) 0.0161(7) Uani 1 1 d . . . . .
H1A H 0.446801 0.883879 0.407103 0.019 Uiso 1 1 calc R U . . .
H1B H 0.498032 0.878264 0.477501 0.019 Uiso 1 1 calc R U . . .
C2 C 0.50484(16) 0.7158(3) 0.4045(2) 0.0139(7) Uani 1 1 d . . . . .
C3 C 0.56251(16) 0.6638(3) 0.4554(2) 0.0150(7) Uani 1 1 d . . . . .
H3A H 0.598407 0.728789 0.454616 0.018 Uiso 1 1 calc R U . . .
H3B H 0.579657 0.583678 0.430920 0.018 Uiso 1 1 calc R U . . .
C4 C 0.45993(16) 0.6035(3) 0.3742(2) 0.0156(7) Uani 1 1 d . . . . .
H4A H 0.482336 0.562605 0.329207 0.019 Uiso 1 1 calc R U . . .
H4B H 0.418690 0.642672 0.354368 0.019 Uiso 1 1 calc R U . . .
C5 C 0.53547(17) 0.7775(4) 0.3313(2) 0.0189(7) Uani 1 1 d . . . . .
H5A H 0.560693 0.854676 0.346170 0.028 Uiso 1 1 calc R U . . .
H5B H 0.500430 0.802387 0.294944 0.028 Uiso 1 1 calc R U . . .
H5C H 0.564780 0.714706 0.306042 0.028 Uiso 1 1 calc R U . . .
C6 C 0.38743(16) 0.9104(3) 0.5784(2) 0.0150(7) Uani 1 1 d . . . . .
C7 C 0.40844(18) 1.0367(4) 0.5627(3) 0.0214(7) Uani 1 1 d . . . . .
H7 H 0.431850 1.054964 0.515990 0.026 Uiso 1 1 calc R U . . .
C8 C 0.39498(19) 1.1364(4) 0.6156(3) 0.0239(9) Uani 1 1 d . . . . .
H8 H 0.409336 1.222298 0.604925 0.029 Uiso 1 1 calc R U . . .
C9 C 0.36071(16) 1.1101(4) 0.6838(3) 0.0224(8) Uani 1 1 d . . . . .
H9 H 0.351473 1.178131 0.719526 0.027 Uiso 1 1 calc R U . . .
C10 C 0.3400(2) 0.9850(4) 0.6997(2) 0.0225(9) Uani 1 1 d . . . . .
H10 H 0.316737 0.967212 0.746600 0.027 Uiso 1 1 calc R U . . .
C11 C 0.35301(18) 0.8855(4) 0.6474(2) 0.0192(7) Uani 1 1 d . . . . .
H11 H 0.338455 0.799839 0.658588 0.023 Uiso 1 1 calc R U . . .
C12 C 0.32667(16) 0.7868(3) 0.4508(2) 0.0156(7) Uani 1 1 d . . . . .
C13 C 0.31324(18) 0.8982(4) 0.4082(2) 0.0206(8) Uani 1 1 d . . . . .
H13 H 0.341346 0.971482 0.412874 0.025 Uiso 1 1 calc R U . . .
C14 C 0.25895(19) 0.9038(4) 0.3585(3) 0.0248(8) Uani 1 1 d . . . . .
H14 H 0.250343 0.980146 0.329204 0.030 Uiso 1 1 calc R U . . .
C15 C 0.21799(19) 0.7982(4) 0.3523(3) 0.0265(9) Uani 1 1 d . . . . .
H15 H 0.180964 0.801847 0.318498 0.032 Uiso 1 1 calc R U . . .
C16 C 0.23027(19) 0.6860(4) 0.3949(3) 0.0273(9) Uani 1 1 d . . . . .
H16 H 0.201730 0.613410 0.390242 0.033 Uiso 1 1 calc R U . . .
C17 C 0.28456(17) 0.6805(4) 0.4444(3) 0.0207(8) Uani 1 1 d . . . . .
H17 H 0.292890 0.604111 0.473850 0.025 Uiso 1 1 calc R U . . .
C18 C 0.36791(16) 0.3942(3) 0.3946(2) 0.0158(7) Uani 1 1 d . . . . .
C19 C 0.31959(18) 0.3358(4) 0.4409(3) 0.0218(8) Uani 1 1 d . . . . .
H19 H 0.322657 0.339543 0.496068 0.026 Uiso 1 1 calc R U . . .
C20 C 0.2669(2) 0.2721(4) 0.4056(3) 0.0305(10) Uani 1 1 d . . . . .
H20 H 0.234264 0.231835 0.436999 0.037 Uiso 1 1 calc R U . . .
C21 C 0.26183(19) 0.2670(4) 0.3252(3) 0.0288(9) Uani 1 1 d . . . . .
H21 H 0.225758 0.223422 0.301547 0.035 Uiso 1 1 calc R U . . .
C22 C 0.30943(19) 0.3255(4) 0.2792(3) 0.0267(9) Uani 1 1 d . . . . .
H22 H 0.305744 0.323068 0.224013 0.032 Uiso 1 1 calc R U . . .
C23 C 0.36240(18) 0.3875(4) 0.3138(3) 0.0229(8) Uani 1 1 d . . . . .
H23 H 0.395386 0.425830 0.282058 0.027 Uiso 1 1 calc R U . . .
C24 C 0.50211(18) 0.3496(3) 0.4319(3) 0.0169(7) Uani 1 1 d . . . . .
C25 C 0.51956(17) 0.2789(3) 0.4975(2) 0.0206(8) Uani 1 1 d . . . . .
H25 H 0.500076 0.299038 0.546318 0.025 Uiso 1 1 calc R U . . .
C26 C 0.56559(19) 0.1781(4) 0.4925(3) 0.0276(9) Uani 1 1 d . . . . .
H26 H 0.577349 0.130027 0.537612 0.033 Uiso 1 1 calc R U . . .
C27 C 0.5938(2) 0.1491(4) 0.4209(3) 0.0313(10) Uani 1 1 d . . . . .
H27 H 0.624460 0.079763 0.416761 0.038 Uiso 1 1 calc R U . . .
C28 C 0.5775(2) 0.2211(5) 0.3557(3) 0.0382(11) Uani 1 1 d . . . . .
H28 H 0.597889 0.202387 0.307169 0.046 Uiso 1 1 calc R U . . .
C29 C 0.5315(2) 0.3206(4) 0.3605(3) 0.0275(9) Uani 1 1 d . . . . .
H29 H 0.520128 0.368768 0.315260 0.033 Uiso 1 1 calc R U . . .
C30 C 0.60496(19) 0.5094(3) 0.5874(2) 0.0168(7) Uani 1 1 d . . . . .
C31 C 0.66746(19) 0.5019(3) 0.5534(3) 0.0206(8) Uani 1 1 d . . . . .
H31 H 0.678942 0.558733 0.511958 0.025 Uiso 1 1 calc R U . . .
C32 C 0.71265(19) 0.4114(4) 0.5803(2) 0.0250(9) Uani 1 1 d . . . . .
H32 H 0.755108 0.407153 0.557222 0.030 Uiso 1 1 calc R U . . .
C33 C 0.6967(2) 0.3271(4) 0.6403(3) 0.0275(9) Uani 1 1 d . . . . .
H33 H 0.727785 0.264679 0.657838 0.033 Uiso 1 1 calc R U . . .
C34 C 0.6347(2) 0.3349(4) 0.6746(3) 0.0282(9) Uani 1 1 d . . . . .
H34 H 0.623554 0.278430 0.716322 0.034 Uiso 1 1 calc R U . . .
C35 C 0.58901(19) 0.4251(4) 0.6479(2) 0.0211(8) Uani 1 1 d . . . . .
H35 H 0.546611 0.429228 0.671141 0.025 Uiso 1 1 calc R U . . .
C36 C 0.56972(18) 0.7709(4) 0.6126(2) 0.0193(8) Uani 1 1 d . . . . .
C37 C 0.53064(19) 0.8137(3) 0.6736(3) 0.0235(8) Uani 1 1 d . . . . .
H37 H 0.489442 0.773113 0.683208 0.028 Uiso 1 1 calc R U . . .
C38 C 0.5513(2) 0.9161(4) 0.7209(3) 0.0334(10) Uani 1 1 d . . . . .
H38 H 0.524256 0.944781 0.762680 0.040 Uiso 1 1 calc R U . . .
C39 C 0.6112(3) 0.9758(4) 0.7071(3) 0.0392(13) Uani 1 1 d . . . . .
H39 H 0.625421 1.045149 0.739424 0.047 Uiso 1 1 calc R U . . .
C40 C 0.6507(2) 0.9340(4) 0.6456(3) 0.0340(10) Uani 1 1 d . . . . .
H40 H 0.691721 0.975138 0.635980 0.041 Uiso 1 1 calc R U . . .
C41 C 0.6303(2) 0.8325(4) 0.5984(3) 0.0275(9) Uani 1 1 d . . . . .
H41 H 0.657229 0.804516 0.556438 0.033 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.5685(7) . ?
Cu1 P1 2.2746(10) . ?
Cu1 P2 2.2738(11) . ?
Cu1 P3 2.2876(9) . ?
P1 C1 1.844(4) . ?
P1 C6 1.815(4) . ?
P1 C12 1.836(4) . ?
P2 C4 1.852(4) . ?
P2 C18 1.831(4) . ?
P2 C24 1.842(4) . ?
P3 C3 1.854(4) . ?
P3 C30 1.829(4) . ?
P3 C36 1.834(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.563(5) . ?
C2 C3 1.557(5) . ?
C2 C4 1.563(5) . ?
C2 C5 1.539(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.396(5) . ?
C6 C11 1.399(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.398(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.389(5) . ?
C12 C17 1.394(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.395(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.374(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.399(5) . ?
C18 C23 1.392(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.393(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(6) . ?
C24 C29 1.396(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.400(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.399(6) . ?
C30 C35 1.391(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.388(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.385(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.393(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.391(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.385(6) . ?
C36 C41 1.405(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.396(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.384(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.393(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.386(6) . ?
C41 H41 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 I1 115.82(3) . . ?
P1 Cu1 P3 94.70(3) . . ?
P2 Cu1 I1 126.10(3) . . ?
P2 Cu1 P1 97.03(4) . . ?
P2 Cu1 P3 93.08(4) . . ?
P3 Cu1 I1 123.00(3) . . ?
C1 P1 Cu1 105.27(11) . . ?
C6 P1 Cu1 120.84(12) . . ?
C6 P1 C1 104.67(16) . . ?
C6 P1 C12 101.03(15) . . ?
C12 P1 Cu1 120.51(11) . . ?
C12 P1 C1 102.13(17) . . ?
C4 P2 Cu1 103.45(12) . . ?
C18 P2 Cu1 125.53(13) . . ?
C18 P2 C4 102.62(17) . . ?
C18 P2 C24 101.16(16) . . ?
C24 P2 Cu1 116.91(14) . . ?
C24 P2 C4 104.72(17) . . ?
C3 P3 Cu1 105.84(11) . . ?
C30 P3 Cu1 121.76(12) . . ?
C30 P3 C3 103.84(18) . . ?
C30 P3 C36 100.80(17) . . ?
C36 P3 Cu1 118.08(13) . . ?
C36 P3 C3 104.60(17) . . ?
P1 C1 H1A 108.2 . . ?
P1 C1 H1B 108.2 . . ?
H1A C1 H1B 107.4 . . ?
C2 C1 P1 116.3(2) . . ?
C2 C1 H1A 108.2 . . ?
C2 C1 H1B 108.2 . . ?
C3 C2 C1 111.5(3) . . ?
C3 C2 C4 111.8(3) . . ?
C4 C2 C1 113.6(3) . . ?
C5 C2 C1 106.6(3) . . ?
C5 C2 C3 107.2(3) . . ?
C5 C2 C4 105.7(3) . . ?
P3 C3 H3A 108.3 . . ?
P3 C3 H3B 108.3 . . ?
C2 C3 P3 116.0(2) . . ?
C2 C3 H3A 108.3 . . ?
C2 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
P2 C4 H4A 107.8 . . ?
P2 C4 H4B 107.8 . . ?
C2 C4 P2 117.9(3) . . ?
C2 C4 H4A 107.8 . . ?
C2 C4 H4B 107.8 . . ?
H4A C4 H4B 107.2 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 P1 124.2(3) . . ?
C7 C6 C11 119.2(3) . . ?
C11 C6 P1 116.6(3) . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 119.9(4) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(4) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.1(4) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.1(4) . . ?
C11 C10 H10 119.9 . . ?
C6 C11 H11 119.8 . . ?
C10 C11 C6 120.4(4) . . ?
C10 C11 H11 119.8 . . ?
C13 C12 P1 121.8(3) . . ?
C13 C12 C17 119.2(3) . . ?
C17 C12 P1 119.0(3) . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.7(3) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.6(4) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.6(4) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.8(4) . . ?
C17 C16 H16 120.1 . . ?
C12 C17 H17 120.0 . . ?
C16 C17 C12 120.1(4) . . ?
C16 C17 H17 120.0 . . ?
C19 C18 P2 118.1(3) . . ?
C23 C18 P2 122.7(3) . . ?
C23 C18 C19 119.1(3) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.7(4) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.5(4) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.9(4) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.9(4) . . ?
C23 C22 H22 120.1 . . ?
C18 C23 H23 119.6 . . ?
C22 C23 C18 120.8(4) . . ?
C22 C23 H23 119.6 . . ?
C25 C24 P2 117.3(3) . . ?
C25 C24 C29 119.3(3) . . ?
C29 C24 P2 123.3(3) . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.7(4) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.4(4) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0(4) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.6(5) . . ?
C29 C28 H28 119.7 . . ?
C24 C29 H29 120.1 . . ?
C28 C29 C24 119.9(4) . . ?
C28 C29 H29 120.1 . . ?
C31 C30 P3 123.7(3) . . ?
C35 C30 P3 117.1(3) . . ?
C35 C30 C31 119.2(3) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.9(4) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.0(4) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 120.4 . . ?
C32 C33 C34 119.3(4) . . ?
C34 C33 H33 120.4 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.2(4) . . ?
C35 C34 H34 119.9 . . ?
C30 C35 H35 119.8 . . ?
C34 C35 C30 120.5(4) . . ?
C34 C35 H35 119.8 . . ?
C37 C36 P3 117.7(3) . . ?
C37 C36 C41 119.3(4) . . ?
C41 C36 P3 122.9(3) . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.5(4) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0(5) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 119.9(4) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.2(4) . . ?
C41 C40 H40 119.9 . . ?
C36 C41 H41 119.9 . . ?
C40 C41 C36 120.1(4) . . ?
C40 C41 H41 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C1 C2 30.6(3) . . . . ?
Cu1 P1 C6 C7 137.0(3) . . . . ?
Cu1 P1 C6 C11 -44.8(3) . . . . ?
Cu1 P1 C12 C13 -166.1(3) . . . . ?
Cu1 P1 C12 C17 12.1(4) . . . . ?
Cu1 P2 C4 C2 32.2(3) . . . . ?
Cu1 P2 C18 C19 -33.4(3) . . . . ?
Cu1 P2 C18 C23 148.2(3) . . . . ?
Cu1 P2 C24 C25 33.4(3) . . . . ?
Cu1 P2 C24 C29 -149.7(3) . . . . ?
Cu1 P3 C3 C2 27.2(3) . . . . ?
Cu1 P3 C30 C31 145.8(3) . . . . ?
Cu1 P3 C30 C35 -35.7(4) . . . . ?
Cu1 P3 C36 C37 23.6(4) . . . . ?
Cu1 P3 C36 C41 -161.0(3) . . . . ?
P1 C1 C2 C3 -86.0(3) . . . . ?
P1 C1 C2 C4 41.4(4) . . . . ?
P1 C1 C2 C5 157.3(3) . . . . ?
P1 C6 C7 C8 178.2(3) . . . . ?
P1 C6 C11 C10 -178.4(3) . . . . ?
P1 C12 C13 C14 177.2(3) . . . . ?
P1 C12 C17 C16 -177.4(3) . . . . ?
P2 C18 C19 C20 -178.4(3) . . . . ?
P2 C18 C23 C22 179.3(3) . . . . ?
P2 C24 C25 C26 176.2(3) . . . . ?
P2 C24 C29 C28 -176.4(3) . . . . ?
P3 C30 C31 C32 178.4(3) . . . . ?
P3 C30 C35 C34 -178.3(3) . . . . ?
P3 C36 C37 C38 174.9(3) . . . . ?
P3 C36 C41 C40 -174.6(3) . . . . ?
C1 P1 C6 C7 18.7(4) . . . . ?
C1 P1 C6 C11 -163.0(3) . . . . ?
C1 P1 C12 C13 -50.1(3) . . . . ?
C1 P1 C12 C17 128.1(3) . . . . ?
C1 C2 C3 P3 47.0(3) . . . . ?
C1 C2 C4 P2 -83.9(3) . . . . ?
C3 P3 C30 C31 26.9(4) . . . . ?
C3 P3 C30 C35 -154.6(3) . . . . ?
C3 P3 C36 C37 140.9(3) . . . . ?
C3 P3 C36 C41 -43.7(4) . . . . ?
C3 C2 C4 P2 43.3(4) . . . . ?
C4 P2 C18 C19 -150.3(3) . . . . ?
C4 P2 C18 C23 31.3(3) . . . . ?
C4 P2 C24 C25 147.2(3) . . . . ?
C4 P2 C24 C29 -36.0(4) . . . . ?
C4 C2 C3 P3 -81.4(3) . . . . ?
C5 C2 C3 P3 163.2(2) . . . . ?
C5 C2 C4 P2 159.6(2) . . . . ?
C6 P1 C1 C2 158.9(3) . . . . ?
C6 P1 C12 C13 57.7(3) . . . . ?
C6 P1 C12 C17 -124.1(3) . . . . ?
C6 C7 C8 C9 -0.1(6) . . . . ?
C7 C6 C11 C10 -0.1(5) . . . . ?
C7 C8 C9 C10 0.3(6) . . . . ?
C8 C9 C10 C11 -0.4(6) . . . . ?
C9 C10 C11 C6 0.3(6) . . . . ?
C11 C6 C7 C8 0.0(6) . . . . ?
C12 P1 C1 C2 -96.1(3) . . . . ?
C12 P1 C6 C7 -87.1(3) . . . . ?
C12 P1 C6 C11 91.2(3) . . . . ?
C12 C13 C14 C15 0.6(6) . . . . ?
C13 C12 C17 C16 0.9(6) . . . . ?
C13 C14 C15 C16 -0.1(6) . . . . ?
C14 C15 C16 C17 0.0(7) . . . . ?
C15 C16 C17 C12 -0.4(6) . . . . ?
C17 C12 C13 C14 -1.0(6) . . . . ?
C18 P2 C4 C2 163.9(3) . . . . ?
C18 P2 C24 C25 -106.4(3) . . . . ?
C18 P2 C24 C29 70.4(4) . . . . ?
C18 C19 C20 C21 -0.5(6) . . . . ?
C19 C18 C23 C22 0.9(6) . . . . ?
C19 C20 C21 C22 0.1(7) . . . . ?
C20 C21 C22 C23 0.8(6) . . . . ?
C21 C22 C23 C18 -1.3(6) . . . . ?
C23 C18 C19 C20 0.0(5) . . . . ?
C24 P2 C4 C2 -90.8(3) . . . . ?
C24 P2 C18 C19 101.6(3) . . . . ?
C24 P2 C18 C23 -76.7(3) . . . . ?
C24 C25 C26 C27 0.0(6) . . . . ?
C25 C24 C29 C28 0.4(6) . . . . ?
C25 C26 C27 C28 1.3(6) . . . . ?
C26 C27 C28 C29 -1.7(7) . . . . ?
C27 C28 C29 C24 0.9(7) . . . . ?
C29 C24 C25 C26 -0.8(5) . . . . ?
C30 P3 C3 C2 156.5(3) . . . . ?
C30 P3 C36 C37 -111.5(3) . . . . ?
C30 P3 C36 C41 63.8(4) . . . . ?
C30 C31 C32 C33 0.4(6) . . . . ?
C31 C30 C35 C34 0.3(6) . . . . ?
C31 C32 C33 C34 -0.8(6) . . . . ?
C32 C33 C34 C35 1.0(7) . . . . ?
C33 C34 C35 C30 -0.7(6) . . . . ?
C35 C30 C31 C32 -0.2(6) . . . . ?
C36 P3 C3 C2 -98.2(3) . . . . ?
C36 P3 C30 C31 -81.3(4) . . . . ?
C36 P3 C30 C35 97.3(3) . . . . ?
C36 C37 C38 C39 0.1(7) . . . . ?
C37 C36 C41 C40 0.7(6) . . . . ?
C37 C38 C39 C40 0.3(7) . . . . ?
C38 C39 C40 C41 -0.2(7) . . . . ?
C39 C40 C41 C36 -0.3(7) . . . . ?
C41 C36 C37 C38 -0.6(6) . . . . ?

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder '
_olex2_submission_original_sample_id JBB_MK_221129_V_MK64
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8490(18)
2 0.1510(18)

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform'
_chemical_properties_physical    Air-sensitive
