#------------------------------------------------------------------------------
#$Date: 2026-03-04 03:48:06 +0100 (Wed 04 de Mar de 2026) $
#$Revision: 304721 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/67/1576717.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_1576717
loop_
_publ_author_name
'Cowie, Bradley E.'
'Phanopoulos, Andreas'
'Shaffer, Milo S. P.'
'Williams, Charlotte K.'
_publ_section_title
;
 Structural and reactivity investigations using organo-copper(i) and
 zinc(ii) complexes with hydrogen and carbon dioxide.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              564
_journal_page_last               578
_journal_paper_doi               10.1039/d5sc05666g
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C76 H42 Cu2 F20 O4 P4 Zn2, 2(C6 H6)'
_chemical_formula_sum            'C88 H54 Cu2 F20 O4 P4 Zn2'
_chemical_formula_weight         1937.01
_chemical_name_common            021bec22
_chemical_name_systematic        '[Cu2(dppm'')2{Zn(C6F5)2}2]'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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             2023-02-01
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-06-12 deposited with the CCDC.	2025-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                82.473(2)
_cell_angle_beta                 66.962(2)
_cell_angle_gamma                64.233(2)
_cell_formula_units_Z            1
_cell_length_a                   12.6129(3)
_cell_length_b                   13.1510(4)
_cell_length_c                   14.4377(4)
_cell_measurement_reflns_used    16415
_cell_measurement_temperature    150.01(17)
_cell_measurement_theta_max      76.1570
_cell_measurement_theta_min      3.6990
_cell_volume                     1982.48(11)
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(17)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -15.00   1.00    1.00    --  -42.66 -70.00  24.00   98
  2  ω      1.00  35.00   1.00    1.00    --  -42.66  19.00  90.00   34
  3  ω      1.00  36.00   1.00    1.00    --  -42.66  19.00-180.00   35
  4  ω     -4.00  30.00   1.00    1.00    --  -42.66  19.00 -60.00   34
  5  ω    -44.00   8.00   1.00    1.00    --  -42.66  57.00-120.00   52
  6  ω     -5.00  35.00   1.00    1.00    --  -42.66  19.00 150.00   40
  7  ω     75.00 127.00   1.00    1.00    --   42.66-178.00  90.00   52
  8  ω     73.00 119.00   1.00    1.00    --   42.66-178.00-120.00   46
  9  ω     40.00  70.00   1.00    4.00    --  111.00 -45.00-120.00   30
 10  ω     47.00 111.00   1.00    4.00    --  111.00-125.00 -60.00   64
 11  ω     45.00  72.00   1.00    4.00    --  111.00 -45.00 -30.00   27
 12  ω     45.00  94.00   1.00    4.00    --  111.00-125.00  90.00   49
 13  ω     44.00 100.00   1.00    4.00    --  111.00 -95.00 -30.00   56
 14  ω    107.00 159.00   1.00    4.00    --  111.00  77.00 -90.00   52
 15  ω     49.00  74.00   1.00    4.00    --  111.00 -61.00  90.00   25
 16  ω     42.00  71.00   1.00    4.00    --  111.00 -45.00-150.00   29
 17  ω     64.00  89.00   1.00    4.00    --  111.00 -61.00-180.00   25
 18  ω     40.00  66.00   1.00    4.00    --  111.00 -45.00 -60.00   26
 19  ω     88.00 171.00   1.00    4.00    --  111.00  45.00 -30.00   83
 20  ω     63.00  88.00   1.00    4.00    --  111.00 -61.00 -60.00   25
 21  ω     45.00  71.00   1.00    4.00    --  111.00-125.00 150.00   26
 22  ω     86.00 112.00   1.00    4.00    --  111.00-125.00 150.00   26
 23  ω     98.00 149.00   1.00    4.00    --  111.00  30.00  30.00   51
 24  ω     58.00  85.00   1.00    4.00    --  111.00 -61.00  30.00   27
 25  ω    106.00 139.00   1.00    4.00    --  111.00 125.00 -90.00   33
 26  ω    143.00 178.00   1.00    4.00    --  111.00 125.00 -90.00   35
 27  ω     99.00 132.00   1.00    4.00    --  111.00 125.00  60.00   33
 28  ω     42.00  75.00   1.00    4.00    --  111.00-125.00 120.00   33
 29  ω     85.00 112.00   1.00    4.00    --  111.00-125.00 120.00   27
 30  ω    117.00 143.00   1.00    4.00    --  111.00  30.00-150.00   26
 31  ω     73.00 112.00   1.00    4.00    --  111.00-125.00  60.00   39
 32  ω    148.00 178.00   1.00    4.00    --  111.00  30.00-150.00   30
 33  ω     40.00  67.00   1.00    4.00    --  111.00 -45.00 150.00   27
 34  ω     65.00  90.00   1.00    4.00    --  111.00 -61.00 150.00   25
 35  ω     39.00 112.00   1.00    4.00    --  111.00-125.00-150.00   73
 36  ω     90.00 175.00   1.00    4.00    --  111.00  45.00-120.00   85
 37  ω     42.00  68.00   1.00    4.00    --  111.00 -45.00  60.00   26
 38  ω     86.00 112.00   1.00    4.00    --  111.00-125.00 -90.00   26
 39  ω     38.00 108.00   1.00    4.00    --  111.00-104.00 -55.10   70
 40  ω      3.00   4.00   1.00    1.00    --   38.00  89.00-130.76    1
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0617748000
_diffrn_orient_matrix_UB_12      0.1299632000
_diffrn_orient_matrix_UB_13      -0.0011188000
_diffrn_orient_matrix_UB_21      0.0298776000
_diffrn_orient_matrix_UB_22      0.0080499000
_diffrn_orient_matrix_UB_23      0.0918263000
_diffrn_orient_matrix_UB_31      0.1291808000
_diffrn_orient_matrix_UB_32      -0.0016902000
_diffrn_orient_matrix_UB_33      -0.0710037000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20261
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.175
_diffrn_reflns_theta_min         3.330
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.934
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_description       block
_exptl_crystal_F_000             972
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Benzene (slow evaporation)'
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.248
_exptl_crystal_size_min          0.166
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0275
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1046
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7829
_reflns_number_total             8192
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc05666g2.cif
_cod_data_source_block           compound5
_cod_original_cell_volume        1982.48(10)
_cod_database_code               1576717
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C25 H25 Cu2 P4 O2 Zn2'
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C14(H14), C26(H26), C20(H20), C4(H4), C22(H22), C11(H11), C19(H19),
 C25(H25), C24(H24), C23(H23), C16(H16), C18(H18), C13(H13), C12(H12), C17(H17),
  C8(H8), C5(H5), C6(H6), C104(H104), C105(H105), C100(H100), C7(H7),
 C103(H103), C101(H101), C102(H102)
;
_ins_header
;
TITL 021bec22 in P1 
REM P1 (#1 in standard setting)
CELL 1.54184  12.612878  13.151028  14.437672  82.4733  66.9623  64.2326
ZERR    2.00   0.000302   0.000354   0.000428   0.0024   0.0025   0.0025
LATT -1
SFAC C H O P Cu Zn
UNIT 50.00 50.00 4.00 8.00 4.00 4.00
REM  CrysAlisPro recorded range (K): Min=149.9; max=150.1; aver:150.0
TEMP -123
TREF
HKLF 4
END
;
_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 1.193
_oxdiff_exptl_absorpt_empirical_full_min 0.878
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
Zn1 Zn 0.70284(2) 0.51994(2) 0.76274(2) 0.02538(8) Uani 1 1 d . . . . .
Cu1 Cu 0.49290(2) 0.60071(2) 0.51764(2) 0.01924(8) Uani 1 1 d . . . . .
P1 P 0.69401(3) 0.54877(3) 0.40097(2) 0.01703(9) Uani 1 1 d . . . . .
P2 P 0.70710(3) 0.31638(2) 0.46670(2) 0.01698(9) Uani 1 1 d . . . . .
O1 O 0.58728(8) 0.53215(8) 0.61627(6) 0.02233(18) Uani 1 1 d . . . . .
F10 F 0.44546(9) 0.72909(9) 0.77791(8) 0.0407(2) Uani 1 1 d . . . . .
O2 O 0.77833(9) 0.44114(8) 0.62609(7) 0.02577(19) Uani 1 1 d . . . . .
F6 F 0.87828(9) 0.64730(9) 0.68681(9) 0.0411(2) Uani 1 1 d . . . . .
F3 F 0.80409(11) 0.11010(9) 1.02388(8) 0.0427(2) Uani 1 1 d . . . . .
F1 F 0.51530(9) 0.41839(10) 0.91680(8) 0.0449(2) Uani 1 1 d . . . . .
F5 F 0.94272(10) 0.36201(10) 0.80633(8) 0.0453(2) Uani 1 1 d . . . . .
F4 F 0.99287(10) 0.17356(10) 0.91230(9) 0.0452(2) Uani 1 1 d . . . . .
F7 F 0.83239(11) 0.86055(10) 0.62847(10) 0.0498(3) Uani 1 1 d . . . . .
F2 F 0.56633(11) 0.23144(11) 1.02522(8) 0.0483(3) Uani 1 1 d . . . . .
F9 F 0.40140(11) 0.94046(10) 0.71637(11) 0.0525(3) Uani 1 1 d . . . . .
F8 F 0.59335(14) 1.00736(10) 0.64108(12) 0.0580(3) Uani 1 1 d . . . . .
C3 C 0.75557(12) 0.64748(11) 0.41004(9) 0.0214(2) Uani 1 1 d . . . . .
C15 C 0.81922(11) 0.22647(11) 0.35398(9) 0.0203(2) Uani 1 1 d . . . . .
C9 C 0.76876(11) 0.49901(11) 0.27022(9) 0.0200(2) Uani 1 1 d . . . . .
C2 C 0.70521(12) 0.46939(11) 0.57954(9) 0.0196(2) Uani 1 1 d . . . . .
C1 C 0.76411(11) 0.42474(10) 0.46973(9) 0.0183(2) Uani 1 1 d . . . . .
H1 H 0.858911 0.393285 0.442553 0.022 Uiso 1 1 calc R U . . .
C10 C 0.89281(12) 0.48665(12) 0.21242(9) 0.0234(2) Uani 1 1 d . . . . .
H10 H 0.935524 0.511266 0.239761 0.028 Uiso 1 1 calc R U . . .
C14 C 0.70461(12) 0.46590(12) 0.22904(10) 0.0243(2) Uani 1 1 d . . . . .
H14 H 0.619767 0.475887 0.267485 0.029 Uiso 1 1 calc R U . . .
C26 C 0.63162(12) 0.24506(12) 0.66163(10) 0.0260(3) Uani 1 1 d . . . . .
H26 H 0.548591 0.297327 0.666621 0.031 Uiso 1 1 calc R U . . .
C21 C 0.73478(12) 0.23013(11) 0.57128(9) 0.0204(2) Uani 1 1 d . . . . .
C27 C 0.72721(14) 0.39716(13) 0.85720(10) 0.0282(3) Uani 1 1 d . . . . .
C20 C 0.93654(12) 0.22700(12) 0.29463(10) 0.0251(3) Uani 1 1 d . . . . .
H20 H 0.965471 0.272709 0.315038 0.030 Uiso 1 1 calc R U . . .
C4 C 0.86963(12) 0.61667(12) 0.42308(11) 0.0269(3) Uani 1 1 d . . . . .
H4 H 0.919538 0.539566 0.430059 0.032 Uiso 1 1 calc R U . . .
C22 C 0.85690(13) 0.15299(12) 0.56424(10) 0.0270(3) Uani 1 1 d . . . . .
H22 H 0.927492 0.142502 0.503007 0.032 Uiso 1 1 calc R U . . .
C33 C 0.66348(14) 0.68050(12) 0.73593(10) 0.0269(3) Uani 1 1 d . . . . .
C11 C 0.95318(13) 0.43860(13) 0.11552(10) 0.0295(3) Uani 1 1 d . . . . .
H11 H 1.037819 0.429042 0.076826 0.035 Uiso 1 1 calc R U . . .
C19 C 1.01151(13) 0.16063(13) 0.20544(11) 0.0307(3) Uani 1 1 d . . . . .
H19 H 1.090677 0.162462 0.164470 0.037 Uiso 1 1 calc R U . . .
C25 C 0.65010(14) 0.18355(13) 0.74442(10) 0.0306(3) Uani 1 1 d . . . . .
H25 H 0.579907 0.194070 0.805956 0.037 Uiso 1 1 calc R U . . .
C32 C 0.84619(14) 0.33156(14) 0.85942(10) 0.0300(3) Uani 1 1 d . . . . .
C24 C 0.77152(15) 0.10675(13) 0.73674(11) 0.0325(3) Uani 1 1 d . . . . .
H24 H 0.784153 0.064284 0.793015 0.039 Uiso 1 1 calc R U . . .
C38 C 0.54417(14) 0.75852(13) 0.74214(11) 0.0298(3) Uani 1 1 d . . . . .
C23 C 0.87451(14) 0.09178(13) 0.64717(12) 0.0318(3) Uani 1 1 d . . . . .
H23 H 0.957374 0.039461 0.642567 0.038 Uiso 1 1 calc R U . . .
C16 C 0.77925(13) 0.15656(13) 0.32425(11) 0.0302(3) Uani 1 1 d . . . . .
H16 H 0.699393 0.155538 0.364201 0.036 Uiso 1 1 calc R U . . .
C18 C 0.97147(14) 0.09213(14) 0.17617(11) 0.0339(3) Uani 1 1 d . . . . .
H18 H 1.022719 0.047518 0.114937 0.041 Uiso 1 1 calc R U . . .
C31 C 0.87532(14) 0.23524(13) 0.91331(11) 0.0307(3) Uani 1 1 d . . . . .
C13 C 0.76573(15) 0.41806(14) 0.13114(11) 0.0307(3) Uani 1 1 d . . . . .
H13 H 0.722766 0.394852 0.102890 0.037 Uiso 1 1 calc R U . . .
C12 C 0.88997(15) 0.40434(14) 0.07482(10) 0.0322(3) Uani 1 1 d . . . . .
H12 H 0.931629 0.371412 0.008281 0.039 Uiso 1 1 calc R U . . .
C30 C 0.77950(15) 0.20272(13) 0.97045(11) 0.0300(3) Uani 1 1 d . . . . .
C28 C 0.63521(14) 0.36048(14) 0.91499(11) 0.0298(3) Uani 1 1 d . . . . .
C29 C 0.65796(15) 0.26577(14) 0.97154(11) 0.0313(3) Uani 1 1 d . . . . .
C17 C 0.85658(16) 0.08849(15) 0.23610(13) 0.0369(3) Uani 1 1 d . . . . .
H17 H 0.830463 0.039453 0.217031 0.044 Uiso 1 1 calc R U . . .
C34 C 0.75682(14) 0.71926(13) 0.69758(12) 0.0300(3) Uani 1 1 d . . . . .
C37 C 0.51934(16) 0.86782(14) 0.71126(14) 0.0365(3) Uani 1 1 d . . . . .
C35 C 0.73696(16) 0.82782(14) 0.66658(13) 0.0350(3) Uani 1 1 d . . . . .
C8 C 0.68207(16) 0.76115(14) 0.40245(14) 0.0371(3) Uani 1 1 d . . . . .
H8 H 0.603322 0.783055 0.395406 0.045 Uiso 1 1 calc R U . . .
C5 C 0.91014(15) 0.69871(15) 0.42586(12) 0.0347(3) Uani 1 1 d . . . . .
H5 H 0.987907 0.677524 0.434361 0.042 Uiso 1 1 calc R U . . .
C36 C 0.61605(18) 0.90276(14) 0.67313(14) 0.0386(3) Uani 1 1 d . . . . .
C6 C 0.83735(19) 0.81114(16) 0.41627(15) 0.0426(4) Uani 1 1 d . . . . .
H6 H 0.865863 0.866841 0.417344 0.051 Uiso 1 1 calc R U . . .
C104 C 0.34858(17) 0.1544(2) 1.04295(16) 0.0527(5) Uani 1 1 d . . . . .
H104 H 0.376655 0.140819 1.097441 0.063 Uiso 1 1 calc R U . . .
C105 C 0.31928(17) 0.25779(18) 1.00142(17) 0.0495(5) Uani 1 1 d . . . . .
H105 H 0.327110 0.316127 1.026938 0.059 Uiso 1 1 calc R U . . .
C100 C 0.27848(18) 0.27731(18) 0.92274(18) 0.0528(5) Uani 1 1 d . . . . .
H100 H 0.258486 0.348993 0.893533 0.063 Uiso 1 1 calc R U . . .
C7 C 0.7231(2) 0.84287(16) 0.40510(18) 0.0506(5) Uani 1 1 d . . . . .
H7 H 0.672873 0.920236 0.399268 0.061 Uiso 1 1 calc R U . . .
C103 C 0.3373(2) 0.06988(18) 1.00551(19) 0.0603(6) Uani 1 1 d . . . . .
H103 H 0.358677 -0.002326 1.033728 0.072 Uiso 1 1 calc R U . . .
C101 C 0.2667(2) 0.1929(3) 0.88643(17) 0.0675(7) Uani 1 1 d . . . . .
H101 H 0.238349 0.206233 0.832093 0.081 Uiso 1 1 calc R U . . .
C102 C 0.2957(3) 0.0896(2) 0.92847(19) 0.0686(8) Uani 1 1 d . . . . .
H102 H 0.286656 0.031556 0.903683 0.082 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
Zn Zn -1.5491 0.6778 '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
C27 Zn1 O2 104.98(5) . . ?
C33 Zn1 O2 105.36(5) . . ?
C33 Zn1 C27 148.58(6) . . ?
P1 Cu1 Cu1 88.554(12) . 2_666 ?
P2 Cu1 Cu1 90.954(12) 2_666 2_666 ?
P2 Cu1 P1 142.028(14) 2_666 . ?
O1 Cu1 Cu1 91.40(3) . 2_666 ?
O1 Cu1 P1 82.84(3) . . ?
O1 Cu1 P2 135.12(3) . 2_666 ?
C3 P1 Cu1 109.51(4) . . ?
C3 P1 C1 104.87(6) . . ?
C9 P1 Cu1 133.44(4) . . ?
C9 P1 C3 106.07(6) . . ?
C9 P1 C1 104.88(6) . . ?
C1 P1 Cu1 94.04(4) . . ?
C15 P2 Cu1 116.71(4) . 2_666 ?
C15 P2 C1 106.76(5) . . ?
C15 P2 C21 105.42(6) . . ?
C1 P2 Cu1 110.01(4) . 2_666 ?
C21 P2 Cu1 114.29(4) . 2_666 ?
C21 P2 C1 102.44(6) . . ?
C2 O1 Cu1 118.12(8) . . ?
C2 O2 Zn1 115.55(8) . . ?
C4 C3 P1 124.69(11) . . ?
C8 C3 P1 116.12(10) . . ?
C8 C3 C4 119.19(13) . . ?
C20 C15 P2 124.65(10) . . ?
C20 C15 C16 119.31(12) . . ?
C16 C15 P2 115.96(9) . . ?
C10 C9 P1 120.67(10) . . ?
C14 C9 P1 119.22(9) . . ?
C14 C9 C10 119.98(11) . . ?
O1 C2 C1 118.23(11) . . ?
O2 C2 O1 124.82(11) . . ?
O2 C2 C1 116.95(11) . . ?
P1 C1 P2 109.19(6) . . ?
P1 C1 H1 112.0 . . ?
P2 C1 H1 112.0 . . ?
C2 C1 P1 104.44(8) . . ?
C2 C1 P2 106.81(8) . . ?
C2 C1 H1 112.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.07(12) . . ?
C11 C10 H10 120.0 . . ?
C9 C14 H14 120.2 . . ?
C13 C14 C9 119.67(12) . . ?
C13 C14 H14 120.2 . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C21 120.18(13) . . ?
C26 C21 P2 118.67(10) . . ?
C26 C21 C22 119.72(12) . . ?
C22 C21 P2 121.57(10) . . ?
C32 C27 Zn1 120.36(11) . . ?
C28 C27 Zn1 124.27(12) . . ?
C28 C27 C32 114.86(14) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 C15 120.09(13) . . ?
C19 C20 H20 120.0 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.10(14) . . ?
C5 C4 H4 119.9 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.74(13) . . ?
C23 C22 H22 120.1 . . ?
C38 C33 Zn1 122.51(11) . . ?
C34 C33 Zn1 121.80(11) . . ?
C34 C33 C38 115.21(13) . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.01(12) . . ?
C12 C11 H11 120.0 . . ?
C20 C19 H19 119.8 . . ?
C18 C19 C20 120.39(13) . . ?
C18 C19 H19 119.8 . . ?
C26 C25 H25 120.1 . . ?
C24 C25 C26 119.78(13) . . ?
C24 C25 H25 120.1 . . ?
F5 C32 C27 119.25(14) . . ?
F5 C32 C31 116.44(14) . . ?
C27 C32 C31 124.31(13) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 C25 120.29(13) . . ?
C23 C24 H24 119.9 . . ?
F10 C38 C33 120.17(14) . . ?
F10 C38 C37 116.96(14) . . ?
C33 C38 C37 122.86(14) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.28(13) . . ?
C24 C23 H23 119.9 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.00(13) . . ?
C17 C16 H16 120.0 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 119.99(13) . . ?
C17 C18 H18 120.0 . . ?
F4 C31 C32 122.11(14) . . ?
F4 C31 C30 119.43(14) . . ?
C30 C31 C32 118.46(14) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 119.91(13) . . ?
C12 C13 H13 120.0 . . ?
C11 C12 C13 120.34(13) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
F3 C30 C31 120.12(15) . . ?
F3 C30 C29 120.14(14) . . ?
C31 C30 C29 119.74(14) . . ?
F1 C28 C27 119.41(14) . . ?
F1 C28 C29 117.00(13) . . ?
C27 C28 C29 123.58(14) . . ?
F2 C29 C30 119.14(14) . . ?
F2 C29 C28 121.78(15) . . ?
C28 C29 C30 119.05(13) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.17(14) . . ?
C18 C17 H17 119.9 . . ?
F6 C34 C33 119.30(13) . . ?
F6 C34 C35 116.41(14) . . ?
C33 C34 C35 124.28(14) . . ?
F9 C37 C38 120.72(15) . . ?
F9 C37 C36 119.44(15) . . ?
C36 C37 C38 119.83(14) . . ?
F7 C35 C34 121.63(15) . . ?
F7 C35 C36 119.89(15) . . ?
C34 C35 C36 118.46(15) . . ?
C3 C8 H8 119.8 . . ?
C7 C8 C3 120.48(15) . . ?
C7 C8 H8 119.8 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.10(14) . . ?
C6 C5 H5 120.0 . . ?
F8 C36 C37 120.14(16) . . ?
F8 C36 C35 120.50(16) . . ?
C37 C36 C35 119.35(15) . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.29(15) . . ?
C7 C6 H6 119.9 . . ?
C105 C104 H104 120.1 . . ?
C105 C104 C103 119.8(2) . . ?
C103 C104 H104 120.1 . . ?
C104 C105 H105 120.0 . . ?
C104 C105 C100 120.0(2) . . ?
C100 C105 H105 120.0 . . ?
C105 C100 H100 120.1 . . ?
C101 C100 C105 119.8(2) . . ?
C101 C100 H100 120.1 . . ?
C8 C7 H7 120.1 . . ?
C6 C7 C8 119.82(17) . . ?
C6 C7 H7 120.1 . . ?
C104 C103 H103 119.9 . . ?
C102 C103 C104 120.2(2) . . ?
C102 C103 H103 119.9 . . ?
C100 C101 H101 120.0 . . ?
C102 C101 C100 120.0(2) . . ?
C102 C101 H101 120.0 . . ?
C103 C102 C101 120.2(2) . . ?
C103 C102 H102 119.9 . . ?
C101 C102 H102 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
Zn1 O2 2.0200(10) . ?
Zn1 C27 1.9701(15) . ?
Zn1 C33 1.9697(14) . ?
Cu1 Cu1 2.6792(4) 2_666 ?
Cu1 P1 2.2779(3) . ?
Cu1 P2 2.1977(3) 2_666 ?
Cu1 O1 2.0772(9) . ?
P1 C3 1.8181(13) . ?
P1 C9 1.8096(12) . ?
P1 C1 1.8538(12) . ?
P2 C15 1.8154(12) . ?
P2 C1 1.8660(12) . ?
P2 C21 1.8188(13) . ?
O1 C2 1.2668(16) . ?
F10 C38 1.3528(18) . ?
O2 C2 1.2498(16) . ?
F6 C34 1.3632(17) . ?
F3 C30 1.3370(18) . ?
F1 C28 1.3568(18) . ?
F5 C32 1.3576(17) . ?
F4 C31 1.3405(18) . ?
F7 C35 1.3442(19) . ?
F2 C29 1.3421(17) . ?
F9 C37 1.3520(19) . ?
F8 C36 1.3353(19) . ?
C3 C4 1.3981(18) . ?
C3 C8 1.392(2) . ?
C15 C20 1.3924(17) . ?
C15 C16 1.3997(19) . ?
C9 C10 1.4012(17) . ?
C9 C14 1.3959(18) . ?
C2 C1 1.5340(16) . ?
C1 H1 1.0000 . ?
C10 H10 0.9500 . ?
C10 C11 1.3841(19) . ?
C14 H14 0.9500 . ?
C14 C13 1.3951(19) . ?
C26 H26 0.9500 . ?
C26 C21 1.3963(18) . ?
C26 C25 1.392(2) . ?
C21 C22 1.3992(18) . ?
C27 C32 1.379(2) . ?
C27 C28 1.378(2) . ?
C20 H20 0.9500 . ?
C20 C19 1.3922(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(2) . ?
C33 C38 1.379(2) . ?
C33 C34 1.375(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(2) . ?
C19 H19 0.9500 . ?
C19 C18 1.381(2) . ?
C25 H25 0.9500 . ?
C25 C24 1.389(2) . ?
C32 C31 1.381(2) . ?
C24 H24 0.9500 . ?
C24 C23 1.389(2) . ?
C38 C37 1.383(2) . ?
C23 H23 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.393(2) . ?
C18 H18 0.9500 . ?
C18 C17 1.385(2) . ?
C31 C30 1.379(2) . ?
C13 H13 0.9500 . ?
C13 C12 1.395(2) . ?
C12 H12 0.9500 . ?
C30 C29 1.385(2) . ?
C28 C29 1.381(2) . ?
C17 H17 0.9500 . ?
C34 C35 1.382(2) . ?
C37 C36 1.378(3) . ?
C35 C36 1.382(2) . ?
C8 H8 0.9500 . ?
C8 C7 1.390(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(3) . ?
C104 H104 0.9500 . ?
C104 C105 1.366(3) . ?
C104 C103 1.380(4) . ?
C105 H105 0.9500 . ?
C105 C100 1.374(3) . ?
C100 H100 0.9500 . ?
C100 C101 1.374(4) . ?
C7 H7 0.9500 . ?
C103 H103 0.9500 . ?
C103 C102 1.357(4) . ?
C101 H101 0.9500 . ?
C101 C102 1.369(4) . ?
C102 H102 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O2 C2 O1 -8.35(17) . . . . ?
Zn1 O2 C2 C1 171.25(8) . . . . ?
Zn1 C27 C32 F5 9.11(19) . . . . ?
Zn1 C27 C32 C31 -171.31(11) . . . . ?
Zn1 C27 C28 F1 -7.4(2) . . . . ?
Zn1 C27 C28 C29 171.85(11) . . . . ?
Zn1 C33 C38 F10 7.2(2) . . . . ?
Zn1 C33 C38 C37 -171.55(12) . . . . ?
Zn1 C33 C34 F6 -6.45(19) . . . . ?
Zn1 C33 C34 C35 172.28(12) . . . . ?
Cu1 P1 C3 C4 125.71(11) . . . . ?
Cu1 P1 C3 C8 -54.77(12) . . . . ?
Cu1 P1 C9 C10 171.81(8) . . . . ?
Cu1 P1 C9 C14 -12.34(14) . . . . ?
Cu1 P1 C1 P2 68.24(5) . . . . ?
Cu1 P1 C1 C2 -45.70(7) . . . . ?
Cu1 P2 C15 C20 134.94(10) 2_666 . . . ?
Cu1 P2 C15 C16 -41.95(12) 2_666 . . . ?
Cu1 P2 C1 P1 -38.15(6) 2_666 . . . ?
Cu1 P2 C1 C2 74.24(8) 2_666 . . . ?
Cu1 P2 C21 C26 -16.40(12) 2_666 . . . ?
Cu1 P2 C21 C22 166.04(10) 2_666 . . . ?
Cu1 O1 C2 O2 165.00(10) . . . . ?
Cu1 O1 C2 C1 -14.59(14) . . . . ?
P1 C3 C4 C5 177.93(11) . . . . ?
P1 C3 C8 C7 -177.85(16) . . . . ?
P1 C9 C10 C11 173.94(11) . . . . ?
P1 C9 C14 C13 -174.33(11) . . . . ?
P2 C15 C20 C19 -175.21(11) . . . . ?
P2 C15 C16 C17 177.05(13) . . . . ?
P2 C21 C22 C23 177.59(12) . . . . ?
O1 C2 C1 P1 44.03(12) . . . . ?
O1 C2 C1 P2 -71.59(12) . . . . ?
F10 C38 C37 F9 -0.5(2) . . . . ?
F10 C38 C37 C36 -179.35(15) . . . . ?
O2 C2 C1 P1 -135.59(10) . . . . ?
O2 C2 C1 P2 108.79(11) . . . . ?
F6 C34 C35 F7 -0.4(2) . . . . ?
F6 C34 C35 C36 178.01(15) . . . . ?
F3 C30 C29 F2 -1.3(2) . . . . ?
F3 C30 C29 C28 -179.40(13) . . . . ?
F1 C28 C29 F2 0.7(2) . . . . ?
F1 C28 C29 C30 178.75(13) . . . . ?
F5 C32 C31 F4 -1.1(2) . . . . ?
F5 C32 C31 C30 178.35(13) . . . . ?
F4 C31 C30 F3 -0.3(2) . . . . ?
F4 C31 C30 C29 -179.75(13) . . . . ?
F7 C35 C36 F8 0.6(3) . . . . ?
F7 C35 C36 C37 179.27(16) . . . . ?
F9 C37 C36 F8 -0.3(3) . . . . ?
F9 C37 C36 C35 -179.04(16) . . . . ?
C3 P1 C9 C10 33.09(12) . . . . ?
C3 P1 C9 C14 -151.06(11) . . . . ?
C3 P1 C1 P2 179.66(6) . . . . ?
C3 P1 C1 C2 65.71(8) . . . . ?
C3 C4 C5 C6 0.3(2) . . . . ?
C3 C8 C7 C6 -0.6(3) . . . . ?
C15 P2 C1 P1 89.39(7) . . . . ?
C15 P2 C1 C2 -158.22(8) . . . . ?
C15 P2 C21 C26 -145.91(11) . . . . ?
C15 P2 C21 C22 36.54(13) . . . . ?
C15 C20 C19 C18 -1.3(2) . . . . ?
C15 C16 C17 C18 -1.8(3) . . . . ?
C9 P1 C3 C4 -84.83(12) . . . . ?
C9 P1 C3 C8 94.69(12) . . . . ?
C9 P1 C1 P2 -68.82(7) . . . . ?
C9 P1 C1 C2 177.24(8) . . . . ?
C9 C10 C11 C12 1.1(2) . . . . ?
C9 C14 C13 C12 -0.5(2) . . . . ?
C1 P1 C3 C4 25.84(13) . . . . ?
C1 P1 C3 C8 -154.63(11) . . . . ?
C1 P1 C9 C10 -77.57(12) . . . . ?
C1 P1 C9 C14 98.28(11) . . . . ?
C1 P2 C15 C20 11.46(13) . . . . ?
C1 P2 C15 C16 -165.43(11) . . . . ?
C1 P2 C21 C26 102.55(11) . . . . ?
C1 P2 C21 C22 -75.01(12) . . . . ?
C10 C9 C14 C13 1.5(2) . . . . ?
C10 C11 C12 C13 0.0(2) . . . . ?
C14 C9 C10 C11 -1.9(2) . . . . ?
C14 C13 C12 C11 -0.3(2) . . . . ?
C26 C21 C22 C23 0.1(2) . . . . ?
C26 C25 C24 C23 0.5(2) . . . . ?
C21 P2 C15 C20 -96.99(12) . . . . ?
C21 P2 C15 C16 86.11(12) . . . . ?
C21 P2 C1 P1 -160.07(6) . . . . ?
C21 P2 C1 C2 -47.68(9) . . . . ?
C21 C26 C25 C24 -0.3(2) . . . . ?
C21 C22 C23 C24 0.1(2) . . . . ?
C27 C32 C31 F4 179.32(14) . . . . ?
C27 C32 C31 C30 -1.2(2) . . . . ?
C27 C28 C29 F2 -178.58(14) . . . . ?
C27 C28 C29 C30 -0.5(2) . . . . ?
C20 C15 C16 C17 0.0(2) . . . . ?
C20 C19 C18 C17 -0.5(2) . . . . ?
C4 C3 C8 C7 1.7(3) . . . . ?
C4 C5 C6 C7 0.8(3) . . . . ?
C33 C38 C37 F9 178.25(15) . . . . ?
C33 C38 C37 C36 -0.6(3) . . . . ?
C33 C34 C35 F7 -179.16(15) . . . . ?
C33 C34 C35 C36 -0.8(3) . . . . ?
C19 C18 C17 C16 2.1(3) . . . . ?
C25 C26 C21 P2 -177.55(11) . . . . ?
C25 C26 C21 C22 0.1(2) . . . . ?
C25 C24 C23 C22 -0.4(2) . . . . ?
C32 C27 C28 F1 -179.11(13) . . . . ?
C32 C27 C28 C29 0.1(2) . . . . ?
C32 C31 C30 F3 -179.79(13) . . . . ?
C32 C31 C30 C29 0.8(2) . . . . ?
C38 C33 C34 F6 -178.71(13) . . . . ?
C38 C33 C34 C35 0.0(2) . . . . ?
C38 C37 C36 F8 178.50(16) . . . . ?
C38 C37 C36 C35 -0.2(3) . . . . ?
C16 C15 C20 C19 1.6(2) . . . . ?
C31 C30 C29 F2 178.15(14) . . . . ?
C31 C30 C29 C28 0.0(2) . . . . ?
C28 C27 C32 F5 -178.81(13) . . . . ?
C28 C27 C32 C31 0.8(2) . . . . ?
C34 C33 C38 F10 179.39(13) . . . . ?
C34 C33 C38 C37 0.6(2) . . . . ?
C34 C35 C36 F8 -177.88(16) . . . . ?
C34 C35 C36 C37 0.8(3) . . . . ?
C8 C3 C4 C5 -1.6(2) . . . . ?
C5 C6 C7 C8 -0.7(3) . . . . ?
C104 C105 C100 C101 0.3(3) . . . . ?
C104 C103 C102 C101 1.1(3) . . . . ?
C105 C104 C103 C102 -0.8(3) . . . . ?
C105 C100 C101 C102 -0.1(3) . . . . ?
C100 C101 C102 C103 -0.6(4) . . . . ?
C103 C104 C105 C100 0.1(3) . . . . ?
