#------------------------------------------------------------------------------
#$Date: 2022-03-05 00:20:23 +0200 (Sat, 05 Mar 2022) $
#$Revision: 273396 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/11/7061198.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_7061198
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         'C42 H36 Cu I O4 P2'
_chemical_formula_sum            'C42 H36 Cu I O4 P2'
_chemical_formula_weight         857.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-08-17
_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                90
_cell_angle_beta                 94.1760(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.33060(10)
_cell_length_b                   16.7868(2)
_cell_length_c                   18.7717(3)
_cell_measurement_reflns_used    11023
_cell_measurement_temperature    100.02(10)
_cell_measurement_theta_max      73.5210
_cell_measurement_theta_min      4.4370
_cell_volume                     3875.26(8)
_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      100.02(10)
_diffrn_detector                 'CCD plate'
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_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_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.469
_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
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.074
_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_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0305
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7037
_reflns_number_total             7608
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj05578j2.cif
_cod_data_source_block           exp_4081
_cod_depositor_comments
'Adding full bibliography for 7061196--7061202.cif.'
_cod_database_code               7061198
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C172 H148 Br4 Cu4 O12 P8 '
_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   0.854
_shelx_estimated_absorpt_t_min   0.736
_reflns_odcompleteness_completeness 99.99
_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:
 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)
;
_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
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'
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 . . . . .
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
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) . . ?
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_
_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
