#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:45:10 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293118 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/56/7715674.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_7715674
loop_
_publ_author_name
'Ghosh, Moushakhi'
'Parvin, Nasrina'
'Panwaria, Prakash'
'Tothadi, Srinu'
'Bakthavatsalam, Rangarajan'
'Therambram, Arshad'
'Khan, Shabana'
_publ_section_title
;
 Diverse structural reactivity patterns of a POCOP ligand with coinage
 metals.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7763
_journal_page_last               7774
_journal_paper_doi               10.1039/d3dt03921h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C76 H80 Cu4 I4 O4 P4, 2(C H2 Cl2)'
_chemical_formula_sum            'C78 H84 Cl4 Cu4 I4 O4 P4'
_chemical_formula_weight         2112.89
_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
_audit_creation_date             2024-03-30
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2024-03-30 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                102.657(4)
_cell_angle_beta                 101.013(5)
_cell_angle_gamma                91.511(5)
_cell_formula_units_Z            1
_cell_length_a                   11.0314(18)
_cell_length_b                   13.720(2)
_cell_length_c                   15.256(2)
_cell_measurement_reflns_used    8877
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.49
_cell_volume                     2205.8(6)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            94097
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.404
_diffrn_reflns_theta_min         2.292
_exptl_absorpt_coefficient_mu    2.587
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0958 before and 0.0622 after correction. The Ratio of minimum to maximum transmission is 0.7991. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_description       needle
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.513
_refine_diff_density_min         -1.436
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         11045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0368
_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)+(0.0273P)²+6.2416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0822
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8717
_reflns_number_total             11045
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03921h2.cif
_cod_data_source_block           mo_mg_resp_cui_solve_1_0m_a
_cod_depositor_comments
'Adding full bibliography for 7715672--7715682.cif.'
_cod_original_cell_volume        2205.7(6)
_cod_database_code               7715674
_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   0.747
_shelx_estimated_absorpt_t_min   0.448
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B)
1.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C28(H28), C15(H15), C12(H12), C32(H32), C8(H8), C33(H33), C11(H11),
 C30(H30), C29(H29), C10(H10), C34(H34), C31(H31), C9(H9), C6(H6), C2(H2),
 C35(H35), C37(H37), C5(H5), C3(H3), C4(H4), C36(H36)
1.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C20(H20A,H20B,
 H20C), C22(H22A,H22B,H22C), C26(H26A,H26B,H26C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.37234(2) 0.42354(2) 0.37652(2) 0.02057(6) Uani 1 1 d . . . . .
I2 I 0.70795(2) 0.29778(2) 0.47882(2) 0.02546(6) Uani 1 1 d . . . . .
Cu2 Cu 0.57810(4) 0.35745(3) 0.34855(3) 0.02282(10) Uani 1 1 d . . . . .
Cu1 Cu 0.47651(4) 0.60527(3) 0.46232(3) 0.02599(10) Uani 1 1 d . . . . .
P1 P 0.58529(8) 0.68837(6) 0.38986(6) 0.01684(17) Uani 1 1 d . . . . .
P2 P 0.63319(8) 0.31635(6) 0.21497(6) 0.01704(17) Uani 1 1 d . . . . .
O1 O 0.5211(2) 0.69287(16) 0.28408(15) 0.0184(5) Uani 1 1 d . . . . .
O2 O 0.5537(2) 0.35422(16) 0.12765(15) 0.0179(5) Uani 1 1 d . . . . .
C38 C 0.7410(3) 0.6533(3) 0.3809(2) 0.0220(7) Uani 1 1 d . . . . .
C18 C 0.5334(3) 0.5230(2) 0.2058(2) 0.0166(6) Uani 1 1 d . . . . .
H18 H 0.614999 0.524512 0.240527 0.020 Uiso 1 1 calc R . . . .
C17 C 0.4662(3) 0.6066(2) 0.2202(2) 0.0161(6) Uani 1 1 d . . . . .
C16 C 0.3473(3) 0.6085(2) 0.1683(2) 0.0152(6) Uani 1 1 d . . . . .
C13 C 0.4828(3) 0.4370(2) 0.1413(2) 0.0160(6) Uani 1 1 d . . . . .
C28 C 0.6130(4) 0.8926(3) 0.3855(3) 0.0307(8) Uani 1 1 d . . . . .
H28 H 0.594159 0.872225 0.320476 0.037 Uiso 1 1 calc R . . . .
C7 C 0.7917(3) 0.3456(2) 0.2077(2) 0.0201(7) Uani 1 1 d . . . . .
C14 C 0.3644(3) 0.4326(2) 0.0873(2) 0.0149(6) Uani 1 1 d . . . . .
C15 C 0.3019(3) 0.5202(2) 0.1035(2) 0.0167(6) Uani 1 1 d . . . . .
H15 H 0.221406 0.519416 0.067350 0.020 Uiso 1 1 calc R . . . .
C23 C 0.2722(3) 0.7018(2) 0.1788(2) 0.0174(6) Uani 1 1 d . . . . .
C19 C 0.3065(3) 0.3386(2) 0.0144(2) 0.0175(6) Uani 1 1 d . . . . .
C27 C 0.6117(3) 0.8218(2) 0.4384(2) 0.0212(7) Uani 1 1 d . . . . .
C12 C 0.8217(3) 0.4031(3) 0.1493(2) 0.0240(7) Uani 1 1 d . . . . .
H12 H 0.757957 0.427768 0.110400 0.029 Uiso 1 1 calc R . . . .
C32 C 0.6392(4) 0.8525(3) 0.5334(3) 0.0322(9) Uani 1 1 d . . . . .
H32 H 0.637962 0.804608 0.569775 0.039 Uiso 1 1 calc R . . . .
C21 C 0.2951(4) 0.2500(3) 0.0589(3) 0.0284(8) Uani 1 1 d . . . . .
H21A H 0.377871 0.232673 0.084577 0.043 Uiso 1 1 calc GR . . . .
H21B H 0.251593 0.192349 0.012600 0.043 Uiso 1 1 calc GR . . . .
H21C H 0.248408 0.268309 0.107966 0.043 Uiso 1 1 calc GR . . . .
C24 C 0.2559(4) 0.7369(3) 0.2778(2) 0.0294(8) Uani 1 1 d . . . . .
H24A H 0.220467 0.680982 0.297389 0.044 Uiso 1 1 calc GR . . . .
H24B H 0.200224 0.791495 0.281787 0.044 Uiso 1 1 calc GR . . . .
H24C H 0.336598 0.760769 0.317722 0.044 Uiso 1 1 calc GR . . . .
C8 C 0.8865(3) 0.3100(3) 0.2648(3) 0.0305(8) Uani 1 1 d . . . . .
H8 H 0.866944 0.270792 0.305060 0.037 Uiso 1 1 calc R . . . .
C1 C 0.6158(3) 0.1819(2) 0.1724(2) 0.0229(7) Uani 1 1 d . . . . .
C33 C 0.7854(4) 0.5717(3) 0.4141(3) 0.0304(8) Uani 1 1 d . . . . .
H33 H 0.735192 0.536311 0.442659 0.036 Uiso 1 1 calc R . . . .
C25 C 0.1425(3) 0.6809(3) 0.1185(3) 0.0280(8) Uani 1 1 d . . . . .
H25A H 0.148941 0.659983 0.054013 0.042 Uiso 1 1 calc GR . . . .
H25B H 0.097546 0.741805 0.127422 0.042 Uiso 1 1 calc GR . . . .
H25C H 0.097800 0.627463 0.135512 0.042 Uiso 1 1 calc GR . . . .
C11 C 0.9446(3) 0.4242(3) 0.1480(3) 0.0290(8) Uani 1 1 d . . . . .
H11 H 0.964746 0.463135 0.107653 0.035 Uiso 1 1 calc R . . . .
C30 C 0.6698(4) 1.0231(3) 0.5221(3) 0.0416(11) Uani 1 1 d . . . . .
H30 H 0.689865 1.091913 0.550556 0.050 Uiso 1 1 calc R . . . .
C20 C 0.3862(4) 0.3142(3) -0.0585(2) 0.0301(8) Uani 1 1 d . . . . .
H20A H 0.396167 0.372857 -0.084072 0.045 Uiso 1 1 calc GR . . . .
H20B H 0.345814 0.257738 -0.107568 0.045 Uiso 1 1 calc GR . . . .
H20C H 0.467740 0.296574 -0.030409 0.045 Uiso 1 1 calc GR . . . .
C29 C 0.6420(4) 0.9929(3) 0.4283(3) 0.0409(10) Uani 1 1 d . . . . .
H29 H 0.642585 1.041185 0.392204 0.049 Uiso 1 1 calc R . . . .
C10 C 1.0382(3) 0.3896(3) 0.2045(3) 0.0321(9) Uani 1 1 d . . . . .
H10 H 1.122388 0.405135 0.203603 0.038 Uiso 1 1 calc R . . . .
C22 C 0.1761(3) 0.3540(3) -0.0346(3) 0.0305(9) Uani 1 1 d . . . . .
H22A H 0.122706 0.369878 0.010420 0.046 Uiso 1 1 calc GR . . . .
H22B H 0.142080 0.292616 -0.080140 0.046 Uiso 1 1 calc GR . . . .
H22C H 0.179988 0.409364 -0.065270 0.046 Uiso 1 1 calc GR . . . .
C34 C 0.9024(4) 0.5416(4) 0.4059(3) 0.0423(11) Uani 1 1 d . . . . .
H34 H 0.931884 0.485388 0.428250 0.051 Uiso 1 1 calc R . . . .
Cl3 Cl 0.9838(4) 1.1021(3) 0.4064(4) 0.228(2) Uani 1 1 d . . . . .
C31 C 0.6687(4) 0.9535(3) 0.5754(3) 0.0409(10) Uani 1 1 d . . . . .
H31 H 0.687908 0.974548 0.640357 0.049 Uiso 1 1 calc R . . . .
C9 C 1.0086(4) 0.3320(3) 0.2625(3) 0.0358(9) Uani 1 1 d . . . . .
H9 H 1.072804 0.307436 0.301037 0.043 Uiso 1 1 calc R . . . .
C26 C 0.3390(4) 0.7853(3) 0.1498(3) 0.0312(9) Uani 1 1 d . . . . .
H26A H 0.422211 0.800921 0.188115 0.047 Uiso 1 1 calc GR . . . .
H26B H 0.292183 0.845292 0.157480 0.047 Uiso 1 1 calc GR . . . .
H26C H 0.345132 0.763059 0.085355 0.047 Uiso 1 1 calc GR . . . .
C6 C 0.6735(4) 0.1324(3) 0.1032(3) 0.0364(9) Uani 1 1 d . . . . .
H6 H 0.725058 0.169277 0.076868 0.044 Uiso 1 1 calc R . . . .
Cl4 Cl 0.8999(5) 0.9313(4) 0.2561(3) 0.258(3) Uani 1 1 d . . . . .
C2 C 0.5416(4) 0.1263(3) 0.2105(3) 0.0348(9) Uani 1 1 d . . . . .
H2 H 0.502575 0.159310 0.258082 0.042 Uiso 1 1 calc R . . . .
C35 C 0.9758(4) 0.5931(4) 0.3652(4) 0.0516(14) Uani 1 1 d . . . . .
H35 H 1.056783 0.573478 0.360782 0.062 Uiso 1 1 calc R . . . .
C37 C 0.8145(4) 0.7034(3) 0.3386(4) 0.0436(11) Uani 1 1 d . . . . .
H37 H 0.784663 0.758599 0.314686 0.052 Uiso 1 1 calc R . . . .
C5 C 0.6551(5) 0.0291(3) 0.0731(4) 0.0530(13) Uani 1 1 d . . . . .
H5 H 0.693860 -0.004727 0.025710 0.064 Uiso 1 1 calc R . . . .
C3 C 0.5242(5) 0.0234(3) 0.1797(4) 0.0492(12) Uani 1 1 d . . . . .
H3 H 0.472816 -0.014059 0.205676 0.059 Uiso 1 1 calc R . . . .
C4 C 0.5812(5) -0.0245(3) 0.1113(4) 0.0545(14) Uani 1 1 d . . . . .
H4 H 0.569502 -0.095276 0.090443 0.065 Uiso 1 1 calc R . . . .
C36 C 0.9319(4) 0.6732(4) 0.3310(4) 0.0620(16) Uani 1 1 d . . . . .
H36 H 0.982267 0.707916 0.301987 0.074 Uiso 1 1 calc R . . . .
C39 C 0.9723(10) 0.9680(8) 0.3753(11) 0.185(6) Uani 1 1 d . . . . .
H39A H 0.922046 0.940710 0.412832 0.222 Uiso 1 1 calc R . . . .
H39B H 1.055670 0.942324 0.385545 0.222 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Cu2 I1 Cu1 92.654(18) . . ?
Cu2 I1 Cu1 67.951(17) . 2_666 ?
Cu1 I1 Cu1 75.554(18) . 2_666 ?
Cu2 I2 Cu1 70.753(18) . 2_666 ?
I1 Cu2 Cu1 60.207(14) . 2_666 ?
I2 Cu2 I1 115.91(2) . . ?
I2 Cu2 Cu1 56.655(16) . 2_666 ?
P2 Cu2 I1 126.00(3) . . ?
P2 Cu2 I2 116.55(3) . . ?
P2 Cu2 Cu1 172.98(3) . 2_666 ?
I1 Cu1 I1 104.447(18) . 2_666 ?
I1 Cu1 Cu2 51.843(15) 2_666 2_666 ?
I1 Cu1 Cu2 105.834(18) . 2_666 ?
I2 Cu1 I1 103.813(19) 2_666 . ?
I2 Cu1 I1 103.679(19) 2_666 2_666 ?
I2 Cu1 Cu2 52.592(13) 2_666 2_666 ?
P1 Cu1 I1 109.91(3) . 2_666 ?
P1 Cu1 I1 119.09(3) . . ?
P1 Cu1 I2 114.39(3) . 2_666 ?
P1 Cu1 Cu2 134.98(3) . 2_666 ?
O1 P1 Cu1 116.96(9) . . ?
O1 P1 C38 103.38(14) . . ?
O1 P1 C27 98.21(14) . . ?
C38 P1 Cu1 118.65(12) . . ?
C27 P1 Cu1 115.00(12) . . ?
C27 P1 C38 101.61(16) . . ?
O2 P2 Cu2 119.00(9) . . ?
O2 P2 C7 102.31(14) . . ?
O2 P2 C1 101.41(14) . . ?
C7 P2 Cu2 119.16(11) . . ?
C1 P2 Cu2 110.16(13) . . ?
C1 P2 C7 102.20(16) . . ?
C17 O1 P1 121.0(2) . . ?
C13 O2 P2 120.97(19) . . ?
C33 C38 P1 119.2(3) . . ?
C37 C38 P1 121.5(3) . . ?
C37 C38 C33 119.2(4) . . ?
C17 C18 C13 120.5(3) . . ?
O1 C17 C16 119.4(3) . . ?
C18 C17 O1 119.1(3) . . ?
C18 C17 C16 121.4(3) . . ?
C17 C16 C23 123.0(3) . . ?
C15 C16 C17 115.4(3) . . ?
C15 C16 C23 121.6(3) . . ?
C18 C13 O2 119.1(3) . . ?
C18 C13 C14 121.5(3) . . ?
C14 C13 O2 119.3(3) . . ?
C29 C28 C27 119.7(4) . . ?
C12 C7 P2 122.6(3) . . ?
C12 C7 C8 119.4(3) . . ?
C8 C7 P2 118.0(3) . . ?
C13 C14 C15 115.4(3) . . ?
C13 C14 C19 122.6(3) . . ?
C15 C14 C19 122.0(3) . . ?
C16 C15 C14 125.8(3) . . ?
C24 C23 C16 110.6(3) . . ?
C24 C23 C25 106.9(3) . . ?
C24 C23 C26 110.3(3) . . ?
C25 C23 C16 111.9(3) . . ?
C25 C23 C26 107.8(3) . . ?
C26 C23 C16 109.2(3) . . ?
C21 C19 C14 110.4(3) . . ?
C21 C19 C20 110.5(3) . . ?
C21 C19 C22 107.1(3) . . ?
C20 C19 C14 109.5(3) . . ?
C22 C19 C14 111.8(3) . . ?
C22 C19 C20 107.5(3) . . ?
C28 C27 P1 123.3(3) . . ?
C32 C27 P1 117.0(3) . . ?
C32 C27 C28 119.6(3) . . ?
C11 C12 C7 119.8(3) . . ?
C27 C32 C31 120.0(4) . . ?
C9 C8 C7 119.8(4) . . ?
C6 C1 P2 122.6(3) . . ?
C2 C1 P2 118.2(3) . . ?
C2 C1 C6 119.2(3) . . ?
C34 C33 C38 120.4(4) . . ?
C10 C11 C12 120.8(4) . . ?
C29 C30 C31 120.2(4) . . ?
C30 C29 C28 120.7(4) . . ?
C11 C10 C9 119.4(3) . . ?
C35 C34 C33 119.9(4) . . ?
C30 C31 C32 119.8(4) . . ?
C8 C9 C10 120.6(4) . . ?
C5 C6 C1 119.6(4) . . ?
C3 C2 C1 120.5(4) . . ?
C34 C35 C36 120.0(4) . . ?
C38 C37 C36 120.1(4) . . ?
C4 C5 C6 120.4(5) . . ?
C4 C3 C2 119.9(5) . . ?
C5 C4 C3 120.4(4) . . ?
C35 C36 C37 120.3(5) . . ?
Cl3 C39 Cl4 107.2(7) . . ?
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 2.5428(6) . ?
I1 Cu1 2.6635(6) . ?
I1 Cu1 2.8063(6) 2_666 ?
I2 Cu2 2.5218(6) . ?
I2 Cu1 2.6520(6) 2_666 ?
Cu2 Cu1 2.9972(7) 2_666 ?
Cu2 P2 2.1973(10) . ?
Cu1 P1 2.2247(10) . ?
P1 O1 1.649(2) . ?
P1 C38 1.818(3) . ?
P1 C27 1.811(3) . ?
P2 O2 1.641(2) . ?
P2 C7 1.813(3) . ?
P2 C1 1.809(3) . ?
O1 C17 1.396(4) . ?
O2 C13 1.397(4) . ?
C38 C33 1.391(5) . ?
C38 C37 1.383(6) . ?
C18 C17 1.382(4) . ?
C18 C13 1.385(4) . ?
C17 C16 1.401(4) . ?
C16 C15 1.396(4) . ?
C16 C23 1.539(4) . ?
C13 C14 1.397(4) . ?
C28 C27 1.392(5) . ?
C28 C29 1.388(5) . ?
C7 C12 1.389(5) . ?
C7 C8 1.399(5) . ?
C14 C15 1.400(4) . ?
C14 C19 1.538(4) . ?
C23 C24 1.528(5) . ?
C23 C25 1.528(4) . ?
C23 C26 1.533(5) . ?
C19 C21 1.529(5) . ?
C19 C20 1.532(5) . ?
C19 C22 1.532(5) . ?
C27 C32 1.388(5) . ?
C12 C11 1.385(5) . ?
C32 C31 1.395(5) . ?
C8 C9 1.381(5) . ?
C1 C6 1.395(5) . ?
C1 C2 1.390(5) . ?
C33 C34 1.385(5) . ?
C11 C10 1.378(5) . ?
C30 C29 1.370(6) . ?
C30 C31 1.384(6) . ?
C10 C9 1.385(6) . ?
C34 C35 1.377(7) . ?
Cl3 C39 1.791(11) . ?
C6 C5 1.388(6) . ?
Cl4 C39 1.794(14) . ?
C2 C3 1.383(6) . ?
C35 C36 1.377(8) . ?
C37 C36 1.388(6) . ?
C5 C4 1.373(8) . ?
C3 C4 1.374(7) . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 251.9 60.1 '1 CH2Cl2'
