#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:45:29 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290280 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/80/7248029.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7248029
loop_
_publ_author_name
'Lamahewage, Sujeewa N. S.'
'Atterberry, Benjamin A.'
'Dorn, Rick W.'
'Gi, Eunbyeol'
'Kimball, Maxwell R.'
'Blümel, Janet'
'Vela, Javier'
'Rossini, Aaron J.'
_publ_section_title
;
 Accelerated acquisition of wideline solid-state NMR spectra of spin 3/2
 nuclei by frequency-stepped indirect detection experiments.
;
_journal_issue                   6
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              5081
_journal_page_last               5096
_journal_paper_doi               10.1039/d3cp05055f
_journal_volume                  26
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C41 H39 Cu I P3'
_chemical_formula_sum            'C41 H39 Cu I P3'
_chemical_formula_weight         815.07
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-11-30
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-03-20 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.3125(9)
_cell_length_b                   10.3043(5)
_cell_length_c                   17.1562(8)
_cell_measurement_reflns_used    9207
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      70.08
_cell_measurement_theta_min      4.35
_cell_volume                     3590.9(3)
_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)'
_diffrn_ambient_temperature      110.00
_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_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_source                   'Bruker Venture Cu-IuS'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_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_crystal_colour            colorless
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Chloroform'
_exptl_crystal_size_max          0.052
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.025
_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_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_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0223
_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
_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_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cp05055f2.cif
_cod_data_source_block           mk64
_cod_depositor_comments          'Adding full bibliography for 7248029.cif.'
_cod_database_code               7248029
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.805
_shelx_estimated_absorpt_t_min   0.650
_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)
;
_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_
_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'
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 . . .
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'
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_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_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) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8490(18)
2 0.1510(18)
