#------------------------------------------------------------------------------
#$Date: 2022-03-04 23:20:23 +0100 (Fri 04 de Mar de 2022) $
#$Revision: 273396 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/11/7061199.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_7061199
loop_
_publ_author_name
'Liu, Nian'
'Liu, Li'
'Zhong, Xin-Xin'
'Li, Fa-Bao'
'Li, Feng-Yan'
'Qin, Hai-Mei'
_publ_section_title
;
 Ethynyl π-coordinated and non-coordinated mononuclear Cu(i) halide
 diphosphine complexes: synthesis and photophysical studies
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3236
_journal_page_last               3247
_journal_paper_doi               10.1039/D1NJ05578J
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C40 H32 Cu I O2 P2'
_chemical_formula_sum            'C40 H32 Cu I O2 P2'
_chemical_formula_weight         797.03
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-09-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-08-21 deposited with the CCDC.	2022-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                91.4830(10)
_cell_angle_beta                 108.8900(10)
_cell_angle_gamma                113.9130(10)
_cell_formula_units_Z            2
_cell_length_a                   12.13200(10)
_cell_length_b                   12.5512(2)
_cell_length_c                   12.93080(10)
_cell_measurement_reflns_used    18974
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.3300
_cell_measurement_theta_min      3.6540
_cell_volume                     1674.70(4)
_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)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_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_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.581
_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
_refine_diff_density_max         1.910
_refine_diff_density_min         -1.501
_refine_diff_density_rms         0.136
_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_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0331
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6257
_reflns_number_total             6405
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj05578j2.cif
_cod_data_source_block           ln-s3-i
_cod_depositor_comments
'Adding full bibliography for 7061196--7061202.cif.'
_cod_database_code               7061199
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H O P Cu'
_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   0.835
_shelx_estimated_absorpt_t_min   0.767
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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)
;
_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
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 . . . .
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'
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 . . ?
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 . ?
