#------------------------------------------------------------------------------
#$Date: 2025-11-25 13:37:33 +0100 (Tue 25 de Nov de 2025) $
#$Revision: 303387 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/99/7719914.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_7719914
loop_
_publ_author_name
'Ma, Meng-Xia'
'Zhou, Yi-Wu'
'Gui, Zi-Jian'
'Huang, Ting-Hong'
'Ni, Qing-Ling'
'Li, Shi-Ming'
'Gui, Liu-Cheng'
'Wang, Xiu-Jian'
_publ_section_title
;
 High-nuclearity Cu hydride nanoclusters of Cu₂₂H₁₉
 and Cu₂₀H₁₃ consolidated by an N-containing
 triphosphine ligand: synthesis, characterization and catalysis.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d5dt02358k
_journal_year                    2025
_chemical_formula_moiety         'C162 H153 Cl4 Cu20 N7 P12, 3(Cl O4)'
_chemical_formula_sum            'C162 H153 Cl7 Cu20 N7 O12 P12'
_chemical_formula_weight         4280.50
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-02-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-02-11 deposited with the CCDC.	2025-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   26.2543(3)
_cell_length_b                   26.2543(3)
_cell_length_c                   113.8699(10)
_cell_measurement_reflns_used    26225
_cell_measurement_temperature    99.98(11)
_cell_measurement_theta_max      75.4890
_cell_measurement_theta_min      2.4790
_cell_volume                     67973.6(13)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -80.00  27.92   0.38    5.50    --  -43.18  96.00 -16.00  284
  2  ω    -39.00 -13.16   0.38   11.00    --  -90.25  34.00 146.00   68
  3  ω     35.00 103.78   0.38   11.00    --  109.26 -90.00 166.00  181
  4  ω     36.00 112.00   0.38   11.00    --  109.26-126.00 127.00  200
  5  ω     34.00  95.94   0.38    5.50    --   43.18-125.00   0.00  163
  6  ω    -51.00 -15.28   0.38   11.00    --  -90.25  45.00-180.00   94
  7  ω    -85.00 -16.22   0.38   11.00    --  -90.25 124.00   8.00  181
  8  ω     35.00  69.96   0.38   11.00    --  109.26 -61.00-150.00   92
  9  ω     80.00 176.90   0.38   11.00    --  109.26  77.00 -30.00  255
 10  ω     35.00  69.96   0.38   11.00    --  109.26 -61.00 -30.00   92
 11  ω     35.00  69.96   0.38   11.00    --  109.26 -61.00 -90.00   92
 12  ω     36.00  78.18   0.38   11.00    --  109.26 -94.00-180.00  111
 13  ω     71.00  96.08   0.38   11.00    --  109.26 -94.00-150.00   66
 14  ω     35.00  61.22   0.38   11.00    --  109.26 -61.00 -60.00   69
;
_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      -0.0445016000
_diffrn_orient_matrix_UB_12      0.0209181000
_diffrn_orient_matrix_UB_13      -0.0022425000
_diffrn_orient_matrix_UB_21      -0.0429821000
_diffrn_orient_matrix_UB_22      -0.0600804000
_diffrn_orient_matrix_UB_23      -0.0054955000
_diffrn_orient_matrix_UB_31      -0.0275738000
_diffrn_orient_matrix_UB_32      -0.0233220000
_diffrn_orient_matrix_UB_33      0.0121606000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       132
_diffrn_reflns_limit_l_min       -92
_diffrn_reflns_number            85767
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        63.999
_diffrn_reflns_theta_max         63.999
_diffrn_reflns_theta_min         2.092
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.869
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       'cubic block'
_exptl_crystal_F_000             25788
_refine_diff_density_max         2.237
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         12558
_refine_ls_number_restraints     214
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1443P)²+460.8956P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2185
_refine_ls_wR_factor_ref         0.2259
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10489
_reflns_number_total             12558
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02358k2.cif
_cod_data_source_block           Cu20
_cod_original_cell_volume        67973.6(17)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               7719914
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'Cu C H O N P Cl '
_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.
;
_diffrn_oxdiff_digest_frames
;
01c2077d57c5a86828dd19ed541a518fe500027142a
;
_diffrn_oxdiff_digest_hkl
;
013a09ecc63577866e46e721902c752388b235
;
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. 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
2. Restrained distances
 Cl4-O6 = Cl4-O5 = Cl4-O7 = Cl4-O8
 1.5 with sigma of 0.02
 Cl3-O1 = Cl3-O3 = Cl3-O4 = Cl3-O2
 1.5 with sigma of 0.02
 Cl4-O6 \\sim Cl4-O5 \\sim Cl4-O7 \\sim Cl4-O8
 with sigma of 0.02
 O6-O7 \\sim O5-O8 \\sim O6-O8 \\sim O5-O7 \\sim O6-O5 \\sim O7-O8
 with sigma of 0.04
 Cl3-O1 \\sim Cl3-O3 \\sim Cl3-O4 \\sim Cl3-O2
 with sigma of 0.02
 O1-O4 \\sim O3-O2 \\sim O1-O2 \\sim O3-O4 \\sim O1-O3 \\sim O4-O2
 with sigma of 0.04
3. Rigid bond restraints
 O5, O6, O7, O8, O1, O2, O3, O4, Cl1, Cl2, Cl4, Cl3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
O5 \\sim O6 \\sim O7 \\sim O8 \\sim O1 \\sim O2 \\sim O3 \\sim O4 \\sim Cl1
\\sim Cl2 \\sim Cl4 \\sim Cl3: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002
Cl4 \\sim O5 \\sim O6 \\sim O7 \\sim O8: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Cl3 \\sim O1 \\sim O2 \\sim O3 \\sim O4: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(O4) \\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O3) \\sim
Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
5. Rigid body (RIGU) restrains
 Cl3, O1, O2, O3, O4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl4, O5, O6, O7, O8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Others
 Fixed Sof: Cl4(0.5) O5(0.5) O6(0.5) O7(0.5) O8(0.5) Cl3(0.5) O1(0.5) O2(0.5)
 O3(0.5) O4(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C14(H14A,H14B), C27(H27A,H27B), C40(H40A,H40B)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26), C29(H29), C30(H30), C31(H31), C32(H32),
 C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C42(H42), C43(H43),
  C44(H44), C45(H45), C46(H46), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52)
7.c Idealised Me refined as rotating group:
 C023(H02A,H02B,H02C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 2.091
_oxdiff_exptl_absorpt_empirical_full_min 0.557
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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 0.41086(3) 0.70557(3) 0.33394(2) 0.0329(2) Uani 1 1 d . . . . .
Cu2 Cu 0.39260(3) 0.60946(3) 0.32254(2) 0.0334(2) Uani 1 1 d . . . . .
Cu3 Cu 0.44606(3) 0.72592(3) 0.31356(2) 0.0301(2) Uani 1 1 d . . . . .
Cu4 Cu 0.3333 0.6667 0.31881(2) 0.0291(3) Uani 1 3 d S T P . .
Cu5 Cu 0.36509(3) 0.73378(3) 0.30085(2) 0.0294(2) Uani 1 1 d . . . . .
Cu6 Cu 0.42065(3) 0.71300(3) 0.28404(2) 0.0324(2) Uani 1 1 d . . . . .
Cu7 Cu 0.39635(3) 0.80094(3) 0.27813(2) 0.0303(2) Uani 1 1 d . . . . .
Cu8 Cu 0.3333 0.6667 0.27031(2) 0.0372(3) Uani 1 3 d S T P . .
Cl1 Cl 0.41357(5) 0.83427(5) 0.29868(2) 0.0346(3) Uani 1 1 d . U . . .
Cl2 Cl 0.3333 0.6667 0.25113(2) 0.0417(5) Uani 1 3 d S TU P . .
P1 P 0.44791(6) 0.72434(5) 0.35207(2) 0.0372(3) Uani 1 1 d . . . . .
P2 P 0.53873(6) 0.76533(5) 0.30691(2) 0.0313(3) Uani 1 1 d . . . . .
P3 P 0.49545(5) 0.65794(5) 0.27017(2) 0.0315(3) Uani 1 1 d . . . . .
P4 P 0.49191(5) 0.84585(5) 0.27251(2) 0.0318(3) Uani 1 1 d . . . . .
N1 N 0.3333 0.6667 0.36015(7) 0.0372(17) Uani 1 3 d S T P . .
N2 N 0.51255(19) 0.75872(16) 0.28219(3) 0.0316(9) Uani 1 1 d . . . . .
N3 N 0.43595(17) 0.56511(17) 0.32588(4) 0.0392(10) Uani 1 1 d . . . . .
C1 C 0.3913(2) 0.7159(2) 0.36288(4) 0.0408(11) Uani 1 1 d . . . . .
H1A H 0.4032 0.7100 0.3708 0.049 Uiso 1 1 calc R . . . .
H1B H 0.3893 0.7525 0.3631 0.049 Uiso 1 1 calc R . . . .
C01P C 0.4610(2) 0.5406(2) 0.32572(6) 0.0541(15) Uani 1 1 d . . . . .
C2 C 0.5049(2) 0.8002(2) 0.35530(4) 0.0433(12) Uani 1 1 d . . . . .
C3 C 0.4949(3) 0.8445(3) 0.35151(7) 0.075(2) Uani 1 1 d . . . . .
H3 H 0.4602 0.8343 0.3472 0.090 Uiso 1 1 calc R . . . .
C4 C 0.5333(4) 0.9027(3) 0.35384(7) 0.083(2) Uani 1 1 d . . . . .
H4 H 0.5255 0.9325 0.3512 0.100 Uiso 1 1 calc R . . . .
C5 C 0.5850(3) 0.9171(3) 0.36028(8) 0.084(2) Uani 1 1 d . . . . .
H5 H 0.6124 0.9569 0.3621 0.101 Uiso 1 1 calc R . . . .
C6 C 0.5950(3) 0.8736(4) 0.36380(11) 0.119(4) Uani 1 1 d . . . . .
H6 H 0.6299 0.8832 0.3680 0.142 Uiso 1 1 calc R . . . .
C7 C 0.5554(3) 0.8159(3) 0.36136(9) 0.089(3) Uani 1 1 d . . . . .
H7 H 0.5634 0.7862 0.3639 0.107 Uiso 1 1 calc R . . . .
C8 C 0.4774(2) 0.6786(2) 0.35731(5) 0.0455(12) Uani 1 1 d . . . . .
C9 C 0.4782(3) 0.6646(3) 0.36901(6) 0.0662(18) Uani 1 1 d . . . . .
H9 H 0.4652 0.6816 0.3748 0.079 Uiso 1 1 calc R . . . .
C10 C 0.4973(3) 0.6264(4) 0.37249(7) 0.082(2) Uani 1 1 d . . . . .
H10 H 0.4972 0.6172 0.3806 0.098 Uiso 1 1 calc R . . . .
C11 C 0.5164(3) 0.6022(3) 0.36423(9) 0.082(2) Uani 1 1 d . . . . .
H11 H 0.5280 0.5747 0.3665 0.098 Uiso 1 1 calc R . . . .
C12 C 0.5190(3) 0.6172(3) 0.35260(7) 0.071(2) Uani 1 1 d . . . . .
H12 H 0.5347 0.6022 0.3469 0.085 Uiso 1 1 calc R . . . .
C13 C 0.4985(3) 0.6543(3) 0.34917(6) 0.0595(16) Uani 1 1 d . . . . .
H13 H 0.4988 0.6634 0.3411 0.071 Uiso 1 1 calc R . . . .
C14 C 0.5452(2) 0.7467(2) 0.29151(4) 0.0318(9) Uani 1 1 d . . . . .
H14A H 0.5874 0.7682 0.2894 0.038 Uiso 1 1 calc R . . . .
H14B H 0.5322 0.7042 0.2912 0.038 Uiso 1 1 calc R . . . .
C15 C 0.5789(2) 0.7344(2) 0.31424(4) 0.0359(10) Uani 1 1 d . . . . .
C16 C 0.5754(2) 0.6826(2) 0.31098(5) 0.0462(12) Uani 1 1 d . . . . .
H16 H 0.5538 0.6627 0.3041 0.055 Uiso 1 1 calc R . . . .
C17 C 0.6029(3) 0.6584(3) 0.31748(5) 0.0511(13) Uani 1 1 d . . . . .
H17 H 0.6006 0.6228 0.3150 0.061 Uiso 1 1 calc R . . . .
C18 C 0.6335(3) 0.6858(3) 0.32753(5) 0.0568(15) Uani 1 1 d . . . . .
H18 H 0.6512 0.6687 0.3322 0.068 Uiso 1 1 calc R . . . .
C19 C 0.6380(4) 0.7388(3) 0.33075(6) 0.083(2) Uani 1 1 d . . . . .
H19 H 0.6607 0.7593 0.3374 0.099 Uiso 1 1 calc R . . . .
C20 C 0.6101(4) 0.7619(3) 0.32444(5) 0.070(2) Uani 1 1 d . . . . .
H20 H 0.6120 0.7972 0.3270 0.084 Uiso 1 1 calc R . . . .
C21 C 0.5886(2) 0.8446(2) 0.30800(4) 0.0326(9) Uani 1 1 d . . . . .
C22 C 0.6444(2) 0.8716(2) 0.30319(4) 0.0419(11) Uani 1 1 d . . . . .
H22 H 0.6585 0.8485 0.2995 0.050 Uiso 1 1 calc R . . . .
C23 C 0.6801(2) 0.9327(2) 0.30366(5) 0.0477(12) Uani 1 1 d . . . . .
H23 H 0.7181 0.9510 0.3002 0.057 Uiso 1 1 calc R . . . .
C023 C 0.4936(3) 0.5086(4) 0.32524(12) 0.103(4) Uani 1 1 d . . . . .
H02A H 0.4982 0.5003 0.3170 0.155 Uiso 1 1 calc GR . . . .
H02B H 0.4720 0.4715 0.3296 0.155 Uiso 1 1 calc GR . . . .
H02C H 0.5325 0.5327 0.3288 0.155 Uiso 1 1 calc GR . . . .
C24 C 0.6603(2) 0.9666(2) 0.30909(5) 0.0450(12) Uani 1 1 d . . . . .
H24 H 0.6843 1.0082 0.3093 0.054 Uiso 1 1 calc R . . . .
C25 C 0.6049(2) 0.9394(2) 0.31421(4) 0.0412(11) Uani 1 1 d . . . . .
H25 H 0.5912 0.9622 0.3181 0.049 Uiso 1 1 calc R . . . .
C26 C 0.5694(2) 0.8785(2) 0.31359(4) 0.0391(11) Uani 1 1 d . . . . .
H26 H 0.5314 0.8601 0.3171 0.047 Uiso 1 1 calc R . . . .
C27 C 0.5242(2) 0.73810(19) 0.27094(4) 0.0332(10) Uani 1 1 d . . . . .
H27A H 0.5672 0.7587 0.2696 0.040 Uiso 1 1 calc R . . . .
H27B H 0.5065 0.7493 0.2645 0.040 Uiso 1 1 calc R . . . .
C28 C 0.5536(2) 0.6460(2) 0.27614(4) 0.0350(10) Uani 1 1 d . . . . .
C29 C 0.5373(2) 0.5958(2) 0.28276(4) 0.0386(11) Uani 1 1 d . . . . .
H29 H 0.4968 0.5683 0.2839 0.046 Uiso 1 1 calc R . . . .
C30 C 0.5796(2) 0.5850(2) 0.28775(5) 0.0449(12) Uani 1 1 d . . . . .
H30 H 0.5679 0.5505 0.2923 0.054 Uiso 1 1 calc R . . . .
C31 C 0.6378(2) 0.6241(3) 0.28609(5) 0.0493(13) Uani 1 1 d . . . . .
H31 H 0.6667 0.6171 0.2895 0.059 Uiso 1 1 calc R . . . .
C32 C 0.6548(2) 0.6746(3) 0.27937(5) 0.0524(14) Uani 1 1 d . . . . .
H32 H 0.6954 0.7019 0.2782 0.063 Uiso 1 1 calc R . . . .
C33 C 0.6131(2) 0.6852(2) 0.27438(4) 0.0410(11) Uani 1 1 d . . . . .
H33 H 0.6251 0.7194 0.2697 0.049 Uiso 1 1 calc R . . . .
C34 C 0.5002(2) 0.6493(2) 0.25439(4) 0.0337(10) Uani 1 1 d . . . . .
C35 C 0.5247(2) 0.6168(2) 0.24995(5) 0.0447(12) Uani 1 1 d . . . . .
H35 H 0.5408 0.6003 0.2552 0.054 Uiso 1 1 calc R . . . .
C36 C 0.5255(3) 0.6083(3) 0.23790(4) 0.0508(13) Uani 1 1 d . . . . .
H36 H 0.5424 0.5863 0.2349 0.061 Uiso 1 1 calc R . . . .
C37 C 0.5022(2) 0.6316(2) 0.23032(4) 0.0474(12) Uani 1 1 d . . . . .
H37 H 0.5034 0.6261 0.2221 0.057 Uiso 1 1 calc R . . . .
C38 C 0.4765(2) 0.6635(2) 0.23458(4) 0.0448(12) Uani 1 1 d . . . . .
H38 H 0.4597 0.6791 0.2293 0.054 Uiso 1 1 calc R . . . .
C39 C 0.4755(2) 0.6722(2) 0.24654(4) 0.0405(11) Uani 1 1 d . . . . .
H39 H 0.4581 0.6939 0.2495 0.049 Uiso 1 1 calc R . . . .
C40 C 0.5359(2) 0.8237(2) 0.28160(4) 0.0328(10) Uani 1 1 d . . . . .
H40A H 0.5764 0.8429 0.2784 0.039 Uiso 1 1 calc R . . . .
H40B H 0.5380 0.8387 0.2897 0.039 Uiso 1 1 calc R . . . .
C41 C 0.5103(2) 0.8413(2) 0.25737(4) 0.0362(10) Uani 1 1 d . . . . .
C42 C 0.5686(2) 0.8652(2) 0.25355(5) 0.0456(12) Uani 1 1 d . . . . .
H42 H 0.6004 0.8861 0.2589 0.055 Uiso 1 1 calc R . . . .
C43 C 0.5793(3) 0.8580(3) 0.24188(5) 0.0539(14) Uani 1 1 d . . . . .
H43 H 0.6187 0.8735 0.2393 0.065 Uiso 1 1 calc R . . . .
C44 C 0.5343(3) 0.8293(3) 0.23409(5) 0.0540(15) Uani 1 1 d . . . . .
H44 H 0.5427 0.8251 0.2261 0.065 Uiso 1 1 calc R . . . .
C45 C 0.4767(3) 0.8062(3) 0.23768(5) 0.0509(14) Uani 1 1 d . . . . .
H45 H 0.4455 0.7867 0.2322 0.061 Uiso 1 1 calc R . . . .
C46 C 0.4647(2) 0.8116(2) 0.24939(4) 0.0408(11) Uani 1 1 d . . . . .
H46 H 0.4250 0.7949 0.2519 0.049 Uiso 1 1 calc R . . . .
C47 C 0.5315(2) 0.9255(2) 0.27543(4) 0.0368(10) Uani 1 1 d . . . . .
C48 C 0.5407(2) 0.9650(2) 0.26652(4) 0.0431(11) Uani 1 1 d . . . . .
H48 H 0.5298 0.9512 0.2587 0.052 Uiso 1 1 calc R . . . .
C49 C 0.5659(3) 1.0250(2) 0.26890(5) 0.0517(13) Uani 1 1 d . . . . .
H49 H 0.5730 1.0518 0.2627 0.062 Uiso 1 1 calc R . . . .
C50 C 0.5804(3) 1.0454(2) 0.28010(5) 0.0513(13) Uani 1 1 d . . . . .
H50 H 0.5970 1.0862 0.2817 0.062 Uiso 1 1 calc R . . . .
C51 C 0.5706(2) 1.0061(2) 0.28918(5) 0.0452(12) Uani 1 1 d . . . . .
H51 H 0.5810 1.0201 0.2970 0.054 Uiso 1 1 calc R . . . .
C52 C 0.5459(2) 0.9467(2) 0.28686(5) 0.0402(11) Uani 1 1 d . . . . .
H52 H 0.5388 0.9200 0.2931 0.048 Uiso 1 1 calc R . . . .
Cl4 Cl 0.7244(2) 0.8656(2) 0.26951(5) 0.1059(13) Uani 0.5 1 d D U . . .
O5 O 0.7763(5) 0.9108(5) 0.27458(12) 0.1126(19) Uani 0.5 1 d D U . . .
O6 O 0.7158(5) 0.8896(6) 0.25836(10) 0.1127(19) Uani 0.5 1 d D U . . .
O7 O 0.7360(5) 0.8199(5) 0.26579(12) 0.1095(18) Uani 0.5 1 d D U . . .
O8 O 0.6723(4) 0.8436(5) 0.27444(12) 0.0963(18) Uani 0.5 1 d D U . . .
Cl3 Cl 0.6847(3) 1.1180(2) 0.32060(8) 0.1450(19) Uani 0.5 1 d D U . . .
O1 O 0.6945(6) 1.1757(5) 0.32133(17) 0.147(2) Uani 0.5 1 d D U . . .
O2 O 0.6535(6) 1.0877(6) 0.33152(13) 0.148(2) Uani 0.5 1 d D U . . .
O3 O 0.7342(5) 1.1160(5) 0.32061(17) 0.144(2) Uani 0.5 1 d D U . . .
O4 O 0.6292(5) 1.0802(5) 0.31613(16) 0.147(2) Uani 0.5 1 d D 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'
Cl Cl 0.3639 0.7018 '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'
N N 0.0311 0.0180 '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
Cu1 Cu1 Cu1 59.999(1) 2_665 3_565 ?
Cu2 Cu1 Cu1 106.35(2) 2_665 3_565 ?
Cu2 Cu1 Cu1 54.77(3) 2_665 2_665 ?
Cu2 Cu1 Cu1 55.53(3) . 3_565 ?
Cu2 Cu1 Cu1 107.00(2) . 2_665 ?
Cu2 Cu1 Cu2 118.28(4) . 2_665 ?
Cu3 Cu1 Cu1 105.53(2) . 2_665 ?
Cu3 Cu1 Cu1 107.26(2) . 3_565 ?
Cu3 Cu1 Cu2 64.77(3) . 2_665 ?
Cu3 Cu1 Cu2 67.35(3) . . ?
Cu3 Cu1 Cu4 64.69(3) . . ?
Cu4 Cu1 Cu1 51.73(2) . 2_665 ?
Cu4 Cu1 Cu1 51.73(2) . 3_565 ?
Cu4 Cu1 Cu2 62.61(2) . 2_665 ?
Cu4 Cu1 Cu2 62.99(2) . . ?
P1 Cu1 Cu1 109.17(4) . 3_565 ?
P1 Cu1 Cu1 109.04(4) . 2_665 ?
P1 Cu1 Cu2 120.69(4) . 2_665 ?
P1 Cu1 Cu2 120.90(4) . . ?
P1 Cu1 Cu3 138.74(5) . . ?
P1 Cu1 Cu4 156.55(6) . . ?
Cu1 Cu2 Cu1 69.70(4) . 3_565 ?
Cu1 Cu2 Cu3 52.91(2) . . ?
Cu1 Cu2 Cu3 53.61(2) 3_565 3_565 ?
Cu1 Cu2 Cu3 107.26(3) 3_565 . ?
Cu1 Cu2 Cu3 108.60(3) . 3_565 ?
Cu1 Cu2 Cu4 54.97(3) . . ?
Cu1 Cu2 Cu5 99.50(3) . 3_565 ?
Cu1 Cu2 Cu5 99.95(3) 3_565 3_565 ?
Cu3 Cu2 Cu3 104.92(4) 3_565 . ?
Cu4 Cu2 Cu1 54.69(3) . 3_565 ?
Cu4 Cu2 Cu3 56.85(2) . . ?
Cu4 Cu2 Cu3 57.85(2) . 3_565 ?
Cu4 Cu2 Cu5 56.46(3) . 3_565 ?
Cu5 Cu2 Cu3 57.18(2) 3_565 . ?
Cu5 Cu2 Cu3 58.25(2) 3_565 3_565 ?
N3 Cu2 Cu1 124.47(12) . . ?
N3 Cu2 Cu1 123.45(12) . 3_565 ?
N3 Cu2 Cu3 124.59(11) . . ?
N3 Cu2 Cu3 121.82(11) . 3_565 ?
N3 Cu2 Cu4 178.07(14) . . ?
N3 Cu2 Cu5 125.23(13) . 3_565 ?
Cu1 Cu3 Cu2 59.74(3) . . ?
Cu1 Cu3 Cu2 61.62(3) . 2_665 ?
Cu1 Cu3 Cu4 57.83(3) . . ?
Cu1 Cu3 Cu5 107.60(3) . . ?
Cu1 Cu3 Cu5 106.47(3) . 3_565 ?
Cu2 Cu3 Cu2 109.96(4) 2_665 . ?
Cu4 Cu3 Cu2 58.53(2) . . ?
Cu4 Cu3 Cu2 59.60(2) . 2_665 ?
Cu4 Cu3 Cu5 57.65(3) . 3_565 ?
Cu4 Cu3 Cu5 57.61(3) . . ?
Cu5 Cu3 Cu2 108.46(3) 3_565 2_665 ?
Cu5 Cu3 Cu2 107.15(3) . . ?
Cu5 Cu3 Cu2 60.00(2) . 2_665 ?
Cu5 Cu3 Cu2 58.99(2) 3_565 . ?
Cu5 Cu3 Cu5 59.55(3) 3_565 . ?
P2 Cu3 Cu1 128.44(5) . . ?
P2 Cu3 Cu2 128.27(4) . 2_665 ?
P2 Cu3 Cu2 117.09(4) . . ?
P2 Cu3 Cu4 170.85(5) . . ?
P2 Cu3 Cu5 113.26(4) . 3_565 ?
P2 Cu3 Cu5 120.24(4) . . ?
Cu1 Cu4 Cu1 76.53(4) 2_665 . ?
Cu1 Cu4 Cu1 76.53(4) 2_665 3_565 ?
Cu1 Cu4 Cu1 76.53(4) 3_565 . ?
Cu1 Cu4 Cu2 126.53(5) . 3_565 ?
Cu1 Cu4 Cu2 62.69(2) 2_665 3_565 ?
Cu1 Cu4 Cu2 126.53(5) 2_665 . ?
Cu1 Cu4 Cu2 62.04(2) 2_665 2_665 ?
Cu1 Cu4 Cu2 62.04(2) 3_565 3_565 ?
Cu1 Cu4 Cu2 126.53(5) 3_565 2_665 ?
Cu1 Cu4 Cu2 62.69(2) . 2_665 ?
Cu1 Cu4 Cu2 62.69(2) 3_565 . ?
Cu1 Cu4 Cu2 62.05(2) . . ?
Cu1 Cu4 Cu3 121.56(3) 2_665 3_565 ?
Cu1 Cu4 Cu3 121.56(3) 3_565 . ?
Cu1 Cu4 Cu3 121.56(3) . 2_665 ?
Cu1 Cu4 Cu3 57.48(2) 2_665 2_665 ?
Cu1 Cu4 Cu3 57.48(2) . . ?
Cu1 Cu4 Cu3 119.34(3) 3_565 2_665 ?
Cu1 Cu4 Cu3 119.34(3) 2_665 . ?
Cu1 Cu4 Cu3 57.48(2) 3_565 3_565 ?
Cu1 Cu4 Cu3 119.34(3) . 3_565 ?
Cu1 Cu4 Cu5 109.61(2) . 3_565 ?
Cu1 Cu4 Cu5 110.92(2) 2_665 2_665 ?
Cu1 Cu4 Cu5 171.02(4) . 2_665 ?
Cu1 Cu4 Cu5 109.61(2) 2_665 . ?
Cu1 Cu4 Cu5 109.61(2) 3_565 2_665 ?
Cu1 Cu4 Cu5 171.02(4) 3_565 . ?
Cu1 Cu4 Cu5 171.02(4) 2_665 3_565 ?
Cu1 Cu4 Cu5 110.93(2) . . ?
Cu1 Cu4 Cu5 110.92(2) 3_565 3_565 ?
Cu2 Cu4 Cu2 117.538(16) 2_665 . ?
Cu2 Cu4 Cu2 117.538(16) 2_665 3_565 ?
Cu2 Cu4 Cu2 117.538(16) 3_565 . ?
Cu3 Cu4 Cu2 62.549(18) 3_565 . ?
Cu3 Cu4 Cu2 175.86(5) . 3_565 ?
Cu3 Cu4 Cu2 175.86(5) 2_665 . ?
Cu3 Cu4 Cu2 64.622(19) . . ?
Cu3 Cu4 Cu2 62.551(18) . 2_665 ?
Cu3 Cu4 Cu2 62.549(18) 2_665 3_565 ?
Cu3 Cu4 Cu2 175.86(5) 3_565 2_665 ?
Cu3 Cu4 Cu2 64.623(19) 3_565 3_565 ?
Cu3 Cu4 Cu2 64.623(19) 2_665 2_665 ?
Cu3 Cu4 Cu3 115.01(2) 2_665 3_565 ?
Cu3 Cu4 Cu3 115.01(2) 2_665 . ?
Cu3 Cu4 Cu3 115.01(2) 3_565 . ?
Cu5 Cu4 Cu2 114.30(3) . 3_565 ?
Cu5 Cu4 Cu2 62.38(2) 3_565 . ?
Cu5 Cu4 Cu2 115.65(3) 2_665 2_665 ?
Cu5 Cu4 Cu2 62.39(2) 2_665 3_565 ?
Cu5 Cu4 Cu2 62.39(2) . 2_665 ?
Cu5 Cu4 Cu2 115.65(3) 3_565 3_565 ?
Cu5 Cu4 Cu2 114.30(3) 3_565 2_665 ?
Cu5 Cu4 Cu2 115.65(3) . . ?
Cu5 Cu4 Cu2 114.30(3) 2_665 . ?
Cu5 Cu4 Cu3 61.72(2) 3_565 . ?
Cu5 Cu4 Cu3 113.63(5) 3_565 2_665 ?
Cu5 Cu4 Cu3 113.63(5) 2_665 . ?
Cu5 Cu4 Cu3 61.72(2) 2_665 3_565 ?
Cu5 Cu4 Cu3 61.81(2) . . ?
Cu5 Cu4 Cu3 61.72(2) . 2_665 ?
Cu5 Cu4 Cu3 61.81(2) 2_665 2_665 ?
Cu5 Cu4 Cu3 61.81(2) 3_565 3_565 ?
Cu5 Cu4 Cu3 113.63(5) . 3_565 ?
Cu5 Cu4 Cu5 62.40(4) . 3_565 ?
Cu5 Cu4 Cu5 62.40(4) . 2_665 ?
Cu5 Cu4 Cu5 62.40(4) 2_665 3_565 ?
Cu2 Cu5 Cu7 125.01(3) 2_665 . ?
Cu3 Cu5 Cu2 63.83(2) 2_665 2_665 ?
Cu3 Cu5 Cu2 61.75(2) . 2_665 ?
Cu3 Cu5 Cu3 113.05(4) 2_665 . ?
Cu3 Cu5 Cu7 120.73(3) 2_665 . ?
Cu3 Cu5 Cu7 121.26(3) . . ?
Cu4 Cu5 Cu2 61.16(3) . 2_665 ?
Cu4 Cu5 Cu3 60.63(2) . 2_665 ?
Cu4 Cu5 Cu3 60.58(2) . . ?
Cu4 Cu5 Cu5 58.798(18) . 3_565 ?
Cu4 Cu5 Cu5 58.799(18) . 2_665 ?
Cu4 Cu5 Cu6 117.68(3) . . ?
Cu4 Cu5 Cu6 117.36(3) . 2_665 ?
Cu4 Cu5 Cu7 173.83(4) . . ?
Cu5 Cu5 Cu2 110.34(2) 3_565 2_665 ?
Cu5 Cu5 Cu2 111.59(2) 2_665 2_665 ?
Cu5 Cu5 Cu3 60.16(3) 3_565 . ?
Cu5 Cu5 Cu3 109.78(2) 3_565 2_665 ?
Cu5 Cu5 Cu3 60.29(3) 2_665 2_665 ?
Cu5 Cu5 Cu3 109.67(2) 2_665 . ?
Cu5 Cu5 Cu5 60.000(1) 2_665 3_565 ?
Cu5 Cu5 Cu7 116.28(2) 3_565 . ?
Cu5 Cu5 Cu7 116.00(2) 2_665 . ?
Cu6 Cu5 Cu2 139.47(3) 2_665 2_665 ?
Cu6 Cu5 Cu2 137.18(3) . 2_665 ?
Cu6 Cu5 Cu3 157.31(3) 2_665 . ?
Cu6 Cu5 Cu3 157.56(4) . 2_665 ?
Cu6 Cu5 Cu3 80.24(3) 2_665 2_665 ?
Cu6 Cu5 Cu3 80.33(3) . . ?
Cu6 Cu5 Cu5 59.95(2) . 3_565 ?
Cu6 Cu5 Cu5 59.63(2) 2_665 2_665 ?
Cu6 Cu5 Cu5 98.83(2) . 2_665 ?
Cu6 Cu5 Cu5 98.61(2) 2_665 3_565 ?
Cu6 Cu5 Cu6 81.80(4) . 2_665 ?
Cu6 Cu5 Cu7 58.47(2) . . ?
Cu6 Cu5 Cu7 58.38(2) 2_665 . ?
Cl1 Cu5 Cu2 71.74(4) . 2_665 ?
Cl1 Cu5 Cu3 99.06(4) . 2_665 ?
Cl1 Cu5 Cu3 98.15(4) . . ?
Cl1 Cu5 Cu4 132.89(4) . . ?
Cl1 Cu5 Cu5 150.04(4) . 2_665 ?
Cl1 Cu5 Cu5 148.83(4) . 3_565 ?
Cl1 Cu5 Cu6 97.66(4) . 2_665 ?
Cl1 Cu5 Cu6 96.55(4) . . ?
Cl1 Cu5 Cu7 53.27(3) . . ?
Cu5 Cu6 Cu5 60.41(3) . 3_565 ?
Cu5 Cu6 Cu7 125.51(3) . 3_565 ?
Cu5 Cu6 Cu7 67.55(2) 3_565 3_565 ?
Cu5 Cu6 Cu7 67.65(2) . . ?
Cu5 Cu6 Cu7 125.48(3) 3_565 . ?
Cu7 Cu6 Cu7 145.76(4) 3_565 . ?
Cu8 Cu6 Cu5 94.74(3) . 3_565 ?
Cu8 Cu6 Cu5 94.95(3) . . ?
Cu8 Cu6 Cu7 73.69(2) . . ?
Cu8 Cu6 Cu7 73.70(2) . 3_565 ?
N2 Cu6 Cu5 121.21(11) . 3_565 ?
N2 Cu6 Cu5 123.62(11) . . ?
N2 Cu6 Cu7 95.98(10) . 3_565 ?
N2 Cu6 Cu7 100.19(10) . . ?
N2 Cu6 Cu8 135.99(12) . . ?
Cu6 Cu7 Cu5 54.07(2) 2_665 . ?
Cu6 Cu7 Cu5 53.88(2) . . ?
Cu6 Cu7 Cu6 76.85(4) 2_665 . ?
Cl1 Cu7 Cu5 48.51(3) . . ?
Cl1 Cu7 Cu6 90.47(4) . 2_665 ?
Cl1 Cu7 Cu6 89.28(4) . . ?
P3 Cu7 Cu5 123.21(4) 2_665 . ?
P3 Cu7 Cu6 83.03(4) 2_665 2_665 ?
P3 Cu7 Cu6 154.95(5) 2_665 . ?
P3 Cu7 Cl1 105.81(5) 2_665 . ?
P4 Cu7 Cu5 117.08(4) . . ?
P4 Cu7 Cu6 81.13(4) . . ?
P4 Cu7 Cu6 156.57(4) . 2_665 ?
P4 Cu7 Cl1 97.19(4) . . ?
P4 Cu7 P3 115.67(5) . 2_665 ?
Cu6 Cu8 Cu6 85.77(4) . 3_565 ?
Cu6 Cu8 Cu6 85.77(4) 2_665 3_565 ?
Cu6 Cu8 Cu6 85.77(4) 2_665 . ?
Cl2 Cu8 Cu6 128.21(3) . 3_565 ?
Cl2 Cu8 Cu6 128.21(3) . 2_665 ?
Cl2 Cu8 Cu6 128.20(3) . . ?
Cu5 Cl1 Cu7 78.22(4) . . ?
C1 P1 Cu1 110.71(17) . . ?
C2 P1 Cu1 117.06(18) . . ?
C2 P1 C1 99.6(2) . . ?
C8 P1 Cu1 116.05(18) . . ?
C8 P1 C1 106.3(3) . . ?
C8 P1 C2 105.4(2) . . ?
C14 P2 Cu3 114.77(15) . . ?
C15 P2 Cu3 112.06(16) . . ?
C15 P2 C14 99.5(2) . . ?
C15 P2 C21 103.4(2) . . ?
C21 P2 Cu3 119.77(15) . . ?
C21 P2 C14 104.9(2) . . ?
C27 P3 Cu7 113.48(15) . 3_565 ?
C28 P3 Cu7 116.60(16) . 3_565 ?
C28 P3 C27 106.0(2) . . ?
C34 P3 Cu7 115.59(16) . 3_565 ?
C34 P3 C27 100.0(2) . . ?
C34 P3 C28 103.2(2) . . ?
C40 P4 Cu7 112.40(15) . . ?
C41 P4 Cu7 119.81(17) . . ?
C41 P4 C40 106.5(2) . . ?
C41 P4 C47 103.3(2) . . ?
C47 P4 Cu7 112.87(15) . . ?
C47 P4 C40 99.8(2) . . ?
C1 N1 C1 115.6(2) 2_665 . ?
C1 N1 C1 115.6(2) 2_665 3_565 ?
C1 N1 C1 115.6(2) . 3_565 ?
C14 N2 Cu6 115.1(3) . . ?
C14 N2 C40 108.8(4) . . ?
C27 N2 Cu6 105.4(3) . . ?
C27 N2 C14 107.0(3) . . ?
C27 N2 C40 109.6(3) . . ?
C40 N2 Cu6 110.7(3) . . ?
C01P N3 Cu2 168.2(5) . . ?
P1 C1 H1A 109.1 . . ?
P1 C1 H1B 109.1 . . ?
N1 C1 P1 112.6(4) . . ?
N1 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
N3 C01P C023 178.8(9) . . ?
C3 C2 P1 117.1(4) . . ?
C7 C2 P1 124.9(5) . . ?
C7 C2 C3 117.9(6) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.3(7) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 H4 121.0 . . ?
C3 C4 C5 117.9(7) . . ?
C5 C4 H4 121.0 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.5(7) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.8(7) . . ?
C7 C6 H6 119.6 . . ?
C2 C7 C6 121.5(7) . . ?
C2 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C9 C8 P1 123.8(5) . . ?
C9 C8 C13 117.4(6) . . ?
C13 C8 P1 118.8(4) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.7(7) . . ?
C10 C9 H9 119.1 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.4(7) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.5(6) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.5(7) . . ?
C13 C12 H12 120.2 . . ?
C8 C13 H13 119.3 . . ?
C12 C13 C8 121.3(7) . . ?
C12 C13 H13 119.3 . . ?
P2 C14 H14A 107.7 . . ?
P2 C14 H14B 107.7 . . ?
N2 C14 P2 118.6(3) . . ?
N2 C14 H14A 107.7 . . ?
N2 C14 H14B 107.7 . . ?
H14A C14 H14B 107.1 . . ?
C16 C15 P2 123.5(4) . . ?
C16 C15 C20 118.1(5) . . ?
C20 C15 P2 118.0(4) . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.1(5) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.5(5) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.8 . . ?
C17 C18 C19 118.5(5) . . ?
C19 C18 H18 120.8 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.9(6) . . ?
C20 C19 H19 119.6 . . ?
C15 C20 H20 119.6 . . ?
C19 C20 C15 120.8(6) . . ?
C19 C20 H20 119.6 . . ?
C22 C21 P2 122.0(4) . . ?
C26 C21 P2 118.8(4) . . ?
C26 C21 C22 119.2(4) . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.3(5) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.3(5) . . ?
C24 C23 H23 119.8 . . ?
C01P C023 H02A 109.5 . . ?
C01P C023 H02B 109.5 . . ?
C01P C023 H02C 109.5 . . ?
H02A C023 H02B 109.5 . . ?
H02A C023 H02C 109.5 . . ?
H02B C023 H02C 109.5 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.4(5) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 119.9(5) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 120.9(5) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
P3 C27 H27A 108.6 . . ?
P3 C27 H27B 108.6 . . ?
N2 C27 P3 114.6(3) . . ?
N2 C27 H27A 108.6 . . ?
N2 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
C29 C28 P3 118.4(4) . . ?
C29 C28 C33 118.8(4) . . ?
C33 C28 P3 122.9(4) . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 120.9(5) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.8(5) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 119.9(5) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.4(5) . . ?
C33 C32 H32 119.8 . . ?
C28 C33 H33 119.9 . . ?
C32 C33 C28 120.2(5) . . ?
C32 C33 H33 119.9 . . ?
C35 C34 P3 121.0(4) . . ?
C35 C34 C39 118.9(4) . . ?
C39 C34 P3 119.9(4) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.3(5) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.3(5) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.5(5) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.5(5) . . ?
C39 C38 H38 120.2 . . ?
C34 C39 H39 119.8 . . ?
C38 C39 C34 120.4(5) . . ?
C38 C39 H39 119.8 . . ?
P4 C40 H40A 108.6 . . ?
P4 C40 H40B 108.6 . . ?
N2 C40 P4 114.8(3) . . ?
N2 C40 H40A 108.6 . . ?
N2 C40 H40B 108.6 . . ?
H40A C40 H40B 107.5 . . ?
C42 C41 P4 122.2(4) . . ?
C46 C41 P4 118.5(4) . . ?
C46 C41 C42 119.3(5) . . ?
C41 C42 H42 120.5 . . ?
C43 C42 C41 119.0(5) . . ?
C43 C42 H42 120.5 . . ?
C42 C43 H43 119.4 . . ?
C44 C43 C42 121.3(5) . . ?
C44 C43 H43 119.4 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.4(5) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 120.2 . . ?
C44 C45 C46 119.6(5) . . ?
C46 C45 H45 120.2 . . ?
C41 C46 C45 120.4(5) . . ?
C41 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C48 C47 P4 120.5(4) . . ?
C48 C47 C52 118.5(5) . . ?
C52 C47 P4 120.6(4) . . ?
C47 C48 H48 119.7 . . ?
C47 C48 C49 120.7(5) . . ?
C49 C48 H48 119.7 . . ?
C48 C49 H49 119.7 . . ?
C50 C49 C48 120.5(5) . . ?
C50 C49 H49 119.7 . . ?
C49 C50 H50 120.3 . . ?
C49 C50 C51 119.5(5) . . ?
C51 C50 H50 120.3 . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.2(5) . . ?
C52 C51 H51 119.9 . . ?
C47 C52 H52 119.7 . . ?
C51 C52 C47 120.6(5) . . ?
C51 C52 H52 119.7 . . ?
O5 Cl4 O6 106.4(8) . . ?
O5 Cl4 O7 107.7(8) . . ?
O7 Cl4 O6 104.0(8) . . ?
O8 Cl4 O5 123.4(9) . . ?
O8 Cl4 O6 101.9(8) . . ?
O8 Cl4 O7 111.5(7) . . ?
O1 Cl3 O2 106.4(10) . . ?
O3 Cl3 O1 112.7(9) . . ?
O3 Cl3 O2 105.6(10) . . ?
O3 Cl3 O4 132.3(9) . . ?
O4 Cl3 O1 110.8(8) . . ?
O4 Cl3 O2 79.8(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
Cu1 Cu1 3.0533(13) 3_565 ?
Cu1 Cu1 3.0532(13) 2_665 ?
Cu1 Cu2 2.6841(9) 2_665 ?
Cu1 Cu2 2.6593(9) . ?
Cu1 Cu3 2.4558(10) . ?
Cu1 Cu4 2.4652(10) . ?
Cu1 P1 2.2291(15) . ?
Cu2 Cu1 2.6841(9) 3_565 ?
Cu2 Cu3 2.7595(9) 3_565 ?
Cu2 Cu3 2.8413(9) . ?
Cu2 Cu4 2.6822(7) . ?
Cu2 Cu5 2.7132(10) 3_565 ?
Cu2 N3 2.030(5) . ?
Cu3 Cu2 2.7596(9) 2_665 ?
Cu3 Cu4 2.6328(7) . ?
Cu3 Cu5 2.6640(9) . ?
Cu3 Cu5 2.6605(9) 3_565 ?
Cu3 P2 2.2463(14) . ?
Cu4 Cu1 2.4651(11) 2_665 ?
Cu4 Cu1 2.4651(11) 3_565 ?
Cu4 Cu2 2.6822(8) 3_565 ?
Cu4 Cu2 2.6822(7) 2_665 ?
Cu4 Cu3 2.6328(7) 3_565 ?
Cu4 Cu3 2.6328(7) 2_665 ?
Cu4 Cu5 2.5522(11) 3_565 ?
Cu4 Cu5 2.5522(11) 2_665 ?
Cu4 Cu5 2.5522(11) . ?
Cu5 Cu2 2.7132(10) 2_665 ?
Cu5 Cu3 2.6605(9) 2_665 ?
Cu5 Cu5 2.6442(12) 2_665 ?
Cu5 Cu5 2.6443(12) 3_565 ?
Cu5 Cu6 2.6237(9) . ?
Cu5 Cu6 2.6319(9) 2_665 ?
Cu5 Cu7 3.0042(10) . ?
Cu5 Cl1 2.2987(13) . ?
Cu6 Cu5 2.6322(9) 3_565 ?
Cu6 Cu7 2.7686(9) . ?
Cu6 Cu7 2.7679(9) 3_565 ?
Cu6 Cu8 2.5281(11) . ?
Cu6 N2 2.100(4) . ?
Cu7 Cu6 2.7680(9) 2_665 ?
Cu7 Cl1 2.4596(13) . ?
Cu7 P3 2.2682(13) 2_665 ?
Cu7 P4 2.2666(13) . ?
Cu8 Cu6 2.5281(11) 2_665 ?
Cu8 Cu6 2.5283(11) 3_565 ?
Cu8 Cl2 2.184(3) . ?
P1 C1 1.855(5) . ?
P1 C2 1.833(5) . ?
P1 C8 1.825(5) . ?
P2 C14 1.852(4) . ?
P2 C15 1.824(5) . ?
P2 C21 1.826(5) . ?
P3 Cu7 2.2682(13) 3_565 ?
P3 C27 1.849(5) . ?
P3 C28 1.837(5) . ?
P3 C34 1.822(5) . ?
P4 C40 1.847(4) . ?
P4 C41 1.810(5) . ?
P4 C47 1.841(5) . ?
N1 C1 1.455(5) 3_565 ?
N1 C1 1.455(5) 2_665 ?
N1 C1 1.455(5) . ?
N2 C14 1.494(6) . ?
N2 C27 1.481(6) . ?
N2 C40 1.500(6) . ?
N3 C01P 1.128(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C01P C023 1.470(10) . ?
C2 C3 1.384(9) . ?
C2 C7 1.363(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.372(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.418(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.354(12) . ?
C6 H6 0.9500 . ?
C6 C7 1.369(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.385(8) . ?
C8 C13 1.386(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.364(12) . ?
C11 H11 0.9500 . ?
C11 C12 1.374(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(9) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.369(7) . ?
C15 C20 1.396(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.366(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(7) . ?
C21 C26 1.380(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.396(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(8) . ?
C023 H02A 0.9800 . ?
C023 H02B 0.9800 . ?
C023 H02C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.387(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.392(7) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.387(7) . ?
C28 C33 1.389(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.397(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.360(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.397(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.379(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.394(7) . ?
C34 C39 1.405(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.391(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.367(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.400(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.384(7) . ?
C39 H39 0.9500 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.403(7) . ?
C41 C46 1.391(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.391(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.364(9) . ?
C44 H44 0.9500 . ?
C44 C45 1.380(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.394(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.383(7) . ?
C47 C52 1.392(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.397(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.361(8) . ?
C50 H50 0.9500 . ?
C50 C51 1.393(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.383(7) . ?
C52 H52 0.9500 . ?
Cl4 O5 1.408(9) . ?
Cl4 O6 1.483(10) . ?
Cl4 O7 1.441(9) . ?
Cl4 O8 1.315(9) . ?
Cl3 O1 1.406(9) . ?
Cl3 O2 1.483(11) . ?
Cl3 O3 1.327(10) . ?
Cl3 O4 1.385(10) . ?
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 N1 38.3(4) . . . . ?
Cu1 P1 C2 C3 45.6(6) . . . . ?
Cu1 P1 C2 C7 -136.1(6) . . . . ?
Cu1 P1 C8 C9 -150.6(5) . . . . ?
Cu1 P1 C8 C13 27.0(5) . . . . ?
Cu3 P2 C14 N2 54.1(4) . . . . ?
Cu3 P2 C15 C16 83.1(5) . . . . ?
Cu3 P2 C15 C20 -90.1(5) . . . . ?
Cu3 P2 C21 C22 -174.6(3) . . . . ?
Cu3 P2 C21 C26 4.0(4) . . . . ?
Cu6 N2 C14 P2 -61.6(4) . . . . ?
Cu6 N2 C27 P3 -58.8(3) . . . . ?
Cu6 N2 C40 P4 -41.9(4) . . . . ?
Cu7 P3 C27 N2 41.3(4) 3_565 . . . ?
Cu7 P3 C28 C29 16.3(4) 3_565 . . . ?
Cu7 P3 C28 C33 -163.3(3) 3_565 . . . ?
Cu7 P3 C34 C35 -104.9(4) 3_565 . . . ?
Cu7 P3 C34 C39 70.8(4) 3_565 . . . ?
Cu7 P4 C40 N2 55.1(3) . . . . ?
Cu7 P4 C41 C42 -176.2(3) . . . . ?
Cu7 P4 C41 C46 2.1(4) . . . . ?
Cu7 P4 C47 C48 -99.7(4) . . . . ?
Cu7 P4 C47 C52 72.1(4) . . . . ?
P1 C2 C3 C4 177.3(7) . . . . ?
P1 C2 C7 C6 -177.6(8) . . . . ?
P1 C8 C9 C10 175.5(5) . . . . ?
P1 C8 C13 C12 -177.2(5) . . . . ?
P2 C15 C16 C17 -174.3(5) . . . . ?
P2 C15 C20 C19 175.8(7) . . . . ?
P2 C21 C22 C23 176.6(4) . . . . ?
P2 C21 C26 C25 -177.3(4) . . . . ?
P3 C28 C29 C30 -178.6(4) . . . . ?
P3 C28 C33 C32 178.2(4) . . . . ?
P3 C34 C35 C36 177.0(4) . . . . ?
P3 C34 C39 C38 -177.0(4) . . . . ?
P4 C41 C42 C43 177.5(4) . . . . ?
P4 C41 C46 C45 -179.0(4) . . . . ?
P4 C47 C48 C49 174.2(4) . . . . ?
P4 C47 C52 C51 -173.9(4) . . . . ?
C1 P1 C2 C3 -73.7(6) . . . . ?
C1 P1 C2 C7 104.6(7) . . . . ?
C1 P1 C8 C9 -27.0(6) . . . . ?
C1 P1 C8 C13 150.6(5) . . . . ?
C1 N1 C1 P1 -144.5(5) 2_665 . . . ?
C1 N1 C1 P1 76.1(7) 3_565 . . . ?
C2 P1 C1 N1 162.2(4) . . . . ?
C2 P1 C8 C9 78.1(5) . . . . ?
C2 P1 C8 C13 -104.3(5) . . . . ?
C2 C3 C4 C5 0.5(13) . . . . ?
C3 C2 C7 C6 0.8(13) . . . . ?
C3 C4 C5 C6 0.6(14) . . . . ?
C4 C5 C6 C7 -0.9(16) . . . . ?
C5 C6 C7 C2 0.3(17) . . . . ?
C7 C2 C3 C4 -1.1(12) . . . . ?
C8 P1 C1 N1 -88.5(4) . . . . ?
C8 P1 C2 C3 176.2(5) . . . . ?
C8 P1 C2 C7 -5.4(7) . . . . ?
C8 C9 C10 C11 0.5(11) . . . . ?
C9 C8 C13 C12 0.6(9) . . . . ?
C9 C10 C11 C12 2.7(11) . . . . ?
C10 C11 C12 C13 -4.1(11) . . . . ?
C11 C12 C13 C8 2.5(10) . . . . ?
C13 C8 C9 C10 -2.1(9) . . . . ?
C14 P2 C15 C16 -38.6(5) . . . . ?
C14 P2 C15 C20 148.1(5) . . . . ?
C14 P2 C21 C22 -43.9(4) . . . . ?
C14 P2 C21 C26 134.7(4) . . . . ?
C14 N2 C27 P3 64.2(4) . . . . ?
C14 N2 C40 P4 -169.3(3) . . . . ?
C15 P2 C14 N2 173.9(3) . . . . ?
C15 P2 C21 C22 59.9(4) . . . . ?
C15 P2 C21 C26 -121.5(4) . . . . ?
C15 C16 C17 C18 1.2(9) . . . . ?
C16 C15 C20 C19 2.2(11) . . . . ?
C16 C17 C18 C19 -2.3(10) . . . . ?
C17 C18 C19 C20 3.4(13) . . . . ?
C18 C19 C20 C15 -3.4(13) . . . . ?
C20 C15 C16 C17 -1.1(9) . . . . ?
C21 P2 C14 N2 -79.4(4) . . . . ?
C21 P2 C15 C16 -146.6(5) . . . . ?
C21 P2 C15 C20 40.2(5) . . . . ?
C21 C22 C23 C24 0.9(8) . . . . ?
C22 C21 C26 C25 1.3(7) . . . . ?
C22 C23 C24 C25 0.8(8) . . . . ?
C23 C24 C25 C26 -1.5(8) . . . . ?
C24 C25 C26 C21 0.5(7) . . . . ?
C26 C21 C22 C23 -2.0(7) . . . . ?
C27 P3 C28 C29 143.7(4) . . . . ?
C27 P3 C28 C33 -35.9(4) . . . . ?
C27 P3 C34 C35 132.8(4) . . . . ?
C27 P3 C34 C39 -51.4(4) . . . . ?
C27 N2 C14 P2 -178.4(3) . . . . ?
C27 N2 C40 P4 74.0(4) . . . . ?
C28 P3 C27 N2 -87.9(4) . . . . ?
C28 P3 C34 C35 23.6(5) . . . . ?
C28 P3 C34 C39 -160.7(4) . . . . ?
C28 C29 C30 C31 -0.2(8) . . . . ?
C29 C28 C33 C32 -1.4(7) . . . . ?
C29 C30 C31 C32 -0.4(8) . . . . ?
C30 C31 C32 C33 0.0(8) . . . . ?
C31 C32 C33 C28 0.9(8) . . . . ?
C33 C28 C29 C30 1.0(7) . . . . ?
C34 P3 C27 N2 165.1(3) . . . . ?
C34 P3 C28 C29 -111.6(4) . . . . ?
C34 P3 C28 C33 68.8(4) . . . . ?
C34 C35 C36 C37 -0.3(9) . . . . ?
C35 C34 C39 C38 -1.1(8) . . . . ?
C35 C36 C37 C38 -0.8(9) . . . . ?
C36 C37 C38 C39 1.0(9) . . . . ?
C37 C38 C39 C34 0.0(8) . . . . ?
C39 C34 C35 C36 1.3(8) . . . . ?
C40 P4 C41 C42 -47.3(5) . . . . ?
C40 P4 C41 C46 131.0(4) . . . . ?
C40 P4 C47 C48 140.8(4) . . . . ?
C40 P4 C47 C52 -47.4(4) . . . . ?
C40 N2 C14 P2 63.3(4) . . . . ?
C40 N2 C27 P3 -178.0(3) . . . . ?
C41 P4 C40 N2 -78.0(4) . . . . ?
C41 P4 C47 C48 31.1(5) . . . . ?
C41 P4 C47 C52 -157.1(4) . . . . ?
C41 C42 C43 C44 1.3(8) . . . . ?
C42 C41 C46 C45 -0.6(7) . . . . ?
C42 C43 C44 C45 -0.4(9) . . . . ?
C43 C44 C45 C46 -1.0(8) . . . . ?
C44 C45 C46 C41 1.6(8) . . . . ?
C46 C41 C42 C43 -0.8(7) . . . . ?
C47 P4 C40 N2 174.9(3) . . . . ?
C47 P4 C41 C42 57.3(4) . . . . ?
C47 P4 C41 C46 -124.4(4) . . . . ?
C47 C48 C49 C50 -1.8(9) . . . . ?
C48 C47 C52 C51 -1.9(7) . . . . ?
C48 C49 C50 C51 1.0(9) . . . . ?
C49 C50 C51 C52 -0.6(9) . . . . ?
C50 C51 C52 C47 1.1(8) . . . . ?
C52 C47 C48 C49 2.2(8) . . . . ?
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 -0.251 -0.044 -0.079 21547.9 5176.2 '144 CH3CN,108 CH3OH'
