#------------------------------------------------------------------------------
#$Date: 2026-03-04 12:36:51 +0100 (Wed 04 de Mar de 2026) $
#$Revision: 304762 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/05/7720509.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_7720509
loop_
_publ_author_name
'Hadjikakou, S. K.'
'Koufou, T. M.'
'Banti, C. N.'
'Tsoureas, N.'
'Raptopoulou, C. P.'
'Psycharis, V.'
'Mitsopoulou, C. A.'
_publ_section_title
;
 Chirality-controlled biomolecular recognition in Cu(I) metallodrugs: the
 first enantiomorphic CuP₂O₂ systems with dual
 DNA/LOX activity.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3687
_journal_page_last               3702
_journal_paper_doi               10.1039/d5dt02906f
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C63 H63 Cu N O3 P3'
_chemical_formula_sum            'C63 H63 Cu N O3 P3'
_chemical_formula_weight         1038.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-09-03
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-09-10 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.0060(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.0146(7)
_cell_length_b                   10.9051(4)
_cell_length_c                   23.8047(7)
_cell_measurement_reflns_used    9721
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.197
_cell_measurement_theta_min      2.405
_cell_volume                     5298.5(3)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS Inc, 2016)'
_computing_data_collection       'APEX4 (Bruker AXS, Inc, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS Inc, 2016)'
_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_temperature      100.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'D8-Venture with Photon-III'
_diffrn_measurement_method       '/f and /w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            154228
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.299
_diffrn_reflns_theta_min         2.155
_diffrn_source                   'ImS Diamond'
_exptl_absorpt_coefficient_mu    0.550
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1694 before and 0.0823 after correction.
The Ratio of minimum to maximum transmission is 0.8234.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_description       block
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.096
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     832
_refine_ls_number_reflns         13168
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0409
_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)+(0.0573P)²+3.0797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1133
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10692
_reflns_number_total             13168
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02906f2.cif
_cod_data_source_block           2
_cod_database_code               7720509
_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   0.973
_shelx_estimated_absorpt_t_min   0.949
_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. Restrained distances
 C50-C55 \\sim C50A-C55A \\sim C55-C54 \\sim C55A-C54A \\sim C54-C53 \\sim
C54A-C53A \\sim C53-C52 ~
 C52A-C53A \\sim C52-C51 \\sim C52A-C51A \\sim C51-C50 \\sim C51A-C50A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C40A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C36A) \\sim Ueq, Uanis(C36) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C50) = Uanis(C50A)
Uanis(C43) = Uanis(C43A)
4. Others
 Sof(C43A)=Sof(C48A)=Sof(H48A)=Sof(C47A)=Sof(C46A)=Sof(H46A)=Sof(C45A)=
 Sof(H45A)=Sof(C44A)=Sof(H44A)=Sof(C49A)=Sof(H49D)=Sof(H49E)=Sof(H49F)=1-FVAR(1)
 Sof(C43)=Sof(C48)=Sof(H48)=Sof(C44)=Sof(H44)=Sof(C47)=Sof(C45)=Sof(H45)=
 Sof(C46)=Sof(H46)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=FVAR(1)
 Sof(C52A)=Sof(H52A)=Sof(C51A)=Sof(H51A)=Sof(C50A)=Sof(C55A)=Sof(H55A)=
 Sof(C54A)=Sof(C53A)=Sof(H53A)=Sof(C56A)=Sof(H56D)=Sof(H56E)=Sof(H56F)=1-FVAR(2)
 Sof(C50)=Sof(C51)=Sof(H51)=Sof(C55)=Sof(H55)=Sof(C52)=Sof(H52)=Sof(C53)=
 Sof(H53)=Sof(C54)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=FVAR(2)
 Sof(C41A)=Sof(H41A)=Sof(C40A)=Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=
 Sof(C39A)=Sof(H39A)=Sof(C38A)=Sof(H38A)=Sof(C37A)=Sof(H37A)=Sof(C36A)=1-FVAR(3)
 Sof(C36)=Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38)=Sof(C41)=Sof(H41)=Sof(C39)=
 Sof(H39)=Sof(C40)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(3)
5.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C16(H16), C30(H30), C20(H20), C9(H9), C2(H2), C4(H4), C5(H5),
 C10(H10), C19(H19), C13(H13), C18(H18), C34(H34), C11(H11), C013(H013),
 C23(H23), C27(H27), C51(H51), C017(H017), C32(H32), C26(H26), C33(H33),
 C25(H25), C37(H37), C48(H48), C01H(H01H), C01I(H01I), C55(H55), C52(H52),
 C53(H53), C38(H38), C44(H44), C41(H41), C45(H45), C46(H46), C39(H39),
 C48A(H48A), C46A(H46A), C45A(H45A), C44A(H44A), C52A(H52A), C51A(H51A),
 C55A(H55A), C53A(H53A), C41A(H41A), C39A(H39A), C38A(H38A), C37A(H37A)
5.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C21(H21A,H21B,H21C), C14(H14A,H14B,H14C), C35(H35A,H35B,
 H35C), C01J(H01A,H01B,H01C), C28(H28A,H28B,H28C), C56(H56A,H56B,H56C),
 C42(H42A,H42B,H42C), C49(H49A,H49B,H49C), C49A(H49D,H49E,H49F), C56A(H56D,H56E,
 H56F), C42A(H42D,H42E,H42F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.73743(2) 0.66291(2) 0.48191(2) 0.02324(7) Uani 1 1 d . . . . .
P3 P 0.74516(2) 0.80606(4) 0.55502(2) 0.02402(10) Uani 1 1 d . . . . .
P2 P 0.65217(2) 0.70729(5) 0.39065(2) 0.02792(11) Uani 1 1 d . . . . .
P1 P 0.83709(2) 0.59193(4) 0.48249(2) 0.02578(10) Uani 1 1 d . . . . .
O1 O 0.69554(9) 0.50739(14) 0.50679(7) 0.0476(4) Uani 1 1 d . . . . .
O3 O 0.72490(9) 0.49612(17) 0.60352(7) 0.0523(4) Uani 1 1 d . . . . .
N1 N 0.68270(8) 0.48109(15) 0.55267(8) 0.0334(4) Uani 1 1 d . . . . .
O2 O 0.62885(9) 0.43880(17) 0.54465(11) 0.0671(6) Uani 1 1 d . . . . .
C1 C 0.87200(9) 0.45170(17) 0.52437(8) 0.0276(4) Uani 1 1 d . . . . .
C15 C 0.90201(9) 0.70598(17) 0.51509(8) 0.0274(4) Uani 1 1 d . . . . .
C6 C 0.91653(9) 0.37881(18) 0.50991(9) 0.0314(4) Uani 1 1 d . . . . .
H6 H 0.929472 0.401531 0.477502 0.038 Uiso 1 1 calc R U . . .
C16 C 0.95780(9) 0.68532(18) 0.56660(9) 0.0294(4) Uani 1 1 d . . . . .
H16 H 0.965316 0.606247 0.584655 0.035 Uiso 1 1 calc R U . . .
C30 C 0.62717(9) 0.73347(17) 0.56128(8) 0.0270(4) Uani 1 1 d . . . . .
H30 H 0.616701 0.709264 0.520378 0.032 Uiso 1 1 calc R U . . .
C20 C 0.89179(10) 0.82207(18) 0.48880(9) 0.0314(4) Uani 1 1 d . . . . .
H20 H 0.854296 0.836766 0.453133 0.038 Uiso 1 1 calc R U . . .
C31 C 0.58165(10) 0.7140(2) 0.58805(9) 0.0364(4) Uani 1 1 d . . . . .
C9 C 0.89154(10) 0.60196(19) 0.39141(9) 0.0334(4) Uani 1 1 d . . . . .
H9 H 0.927179 0.646251 0.419487 0.040 Uiso 1 1 calc R U . . .
C2 C 0.85399(9) 0.41671(18) 0.57227(9) 0.0305(4) Uani 1 1 d . . . . .
H2 H 0.823753 0.465925 0.582094 0.037 Uiso 1 1 calc R U . . .
C4 C 0.92327(9) 0.24015(19) 0.59085(10) 0.0345(4) Uani 1 1 d . . . . .
H4 H 0.940995 0.167984 0.613390 0.041 Uiso 1 1 calc R U . . .
C29 C 0.68766(9) 0.78751(17) 0.59291(8) 0.0261(3) Uani 1 1 d . . . . .
C5 C 0.94163(10) 0.27334(19) 0.54310(10) 0.0360(4) Uani 1 1 d . . . . .
H5 H 0.971544 0.223534 0.533113 0.043 Uiso 1 1 calc R U . . .
C8 C 0.84099(9) 0.56095(18) 0.40831(9) 0.0297(4) Uani 1 1 d . . . . .
C10 C 0.89001(10) 0.5783(2) 0.33353(10) 0.0376(4) Uani 1 1 d . . . . .
H10 H 0.924371 0.607366 0.322048 0.045 Uiso 1 1 calc R U . . .
C19 C 0.93567(10) 0.91620(18) 0.51407(10) 0.0346(4) Uani 1 1 d . . . . .
H19 H 0.928094 0.995363 0.496112 0.042 Uiso 1 1 calc R U . . .
C3 C 0.87917(10) 0.31146(18) 0.60609(9) 0.0325(4) Uani 1 1 d . . . . .
C17 C 1.00311(9) 0.77948(19) 0.59227(9) 0.0320(4) Uani 1 1 d . . . . .
C12 C 0.78838(10) 0.4677(2) 0.30855(9) 0.0348(4) Uani 1 1 d . . . . .
C13 C 0.78968(9) 0.49415(19) 0.36641(9) 0.0320(4) Uani 1 1 d . . . . .
H13 H 0.754900 0.466111 0.377572 0.038 Uiso 1 1 calc R U . . .
C18 C 0.99088(10) 0.89443(19) 0.56585(10) 0.0351(4) Uani 1 1 d . . . . .
H18 H 1.020678 0.959483 0.583372 0.042 Uiso 1 1 calc R U . . .
C34 C 0.70249(10) 0.8248(2) 0.65279(9) 0.0365(5) Uani 1 1 d . . . . .
H34 H 0.743629 0.861682 0.674953 0.044 Uiso 1 1 calc R U . . .
C7 C 0.85787(12) 0.2746(2) 0.65694(10) 0.0429(5) Uani 1 1 d . . . . .
H7A H 0.895850 0.274883 0.695282 0.064 Uiso 1 1 calc R U . . .
H7B H 0.838870 0.192073 0.649202 0.064 Uiso 1 1 calc R U . . .
H7C H 0.825028 0.332768 0.659387 0.064 Uiso 1 1 calc R U . . .
C21 C 1.06398(10) 0.7551(2) 0.64773(11) 0.0430(5) Uani 1 1 d . . . . .
H21A H 1.098025 0.720092 0.635329 0.065 Uiso 1 1 calc R U . . .
H21B H 1.053619 0.697177 0.674344 0.065 Uiso 1 1 calc R U . . .
H21C H 1.079756 0.832155 0.669479 0.065 Uiso 1 1 calc R U . . .
C36 C 0.5805(6) 0.7916(6) 0.3988(5) 0.0300(15) Uani 0.618(6) 1 d . U P A 1
C50 C 0.8237(5) 0.8163(8) 0.6153(4) 0.0223(10) Uani 0.651(14) 1 d D . P B 1
C11 C 0.83875(10) 0.5126(2) 0.29253(9) 0.0370(4) Uani 1 1 d . . . . .
H11 H 0.837974 0.497921 0.252923 0.044 Uiso 1 1 calc R U . . .
C00Z C 0.73550(10) 0.96573(17) 0.53038(9) 0.0318(4) Uani 1 1 d . . . . .
C22 C 0.61555(9) 0.5778(2) 0.34054(8) 0.0318(4) Uani 1 1 d . . . . .
C011 C 0.75535(11) 1.1198(2) 0.46494(10) 0.0439(5) Uani 1 1 d . . . . .
C14 C 0.73356(11) 0.3920(2) 0.26484(10) 0.0466(5) Uani 1 1 d . . . . .
H14A H 0.746936 0.305729 0.267916 0.070 Uiso 1 1 calc R U . . .
H14B H 0.723768 0.421146 0.223428 0.070 Uiso 1 1 calc R U . . .
H14C H 0.694405 0.399880 0.274822 0.070 Uiso 1 1 calc R U . . .
C013 C 0.75621(10) 0.99877(18) 0.48406(9) 0.0356(4) Uani 1 1 d . . . . .
H013 H 0.771535 0.936582 0.464707 0.043 Uiso 1 1 calc R U . . .
C23 C 0.61764(10) 0.4618(2) 0.36516(10) 0.0381(5) Uani 1 1 d . . . . .
H23 H 0.639104 0.450562 0.407639 0.046 Uiso 1 1 calc R U . . .
C27 C 0.58326(10) 0.5942(2) 0.27809(9) 0.0382(5) Uani 1 1 d . . . . .
H27 H 0.580674 0.673436 0.260723 0.046 Uiso 1 1 calc R U . . .
C51 C 0.8623(4) 0.9216(8) 0.6300(4) 0.0290(14) Uani 0.651(14) 1 d D . P B 1
H51 H 0.847818 0.993804 0.606398 0.035 Uiso 0.651(14) 1 calc R U P B 1
C017 C 0.71061(12) 1.0558(2) 0.55703(11) 0.0447(5) Uani 1 1 d . . . . .
H017 H 0.695552 1.035148 0.588363 0.054 Uiso 1 1 calc R U . . .
C35 C 0.51766(11) 0.6501(3) 0.55392(11) 0.0498(6) Uani 1 1 d . . . . .
H35A H 0.498489 0.621041 0.582604 0.075 Uiso 1 1 calc R U . . .
H35B H 0.525492 0.580073 0.531701 0.075 Uiso 1 1 calc R U . . .
H35C H 0.487407 0.707494 0.525278 0.075 Uiso 1 1 calc R U . . .
C43 C 0.6660(3) 0.8192(8) 0.3405(4) 0.0267(10) Uani 0.669(6) 1 d . . P A 1
C32 C 0.59766(11) 0.7530(3) 0.64754(10) 0.0496(6) Uani 1 1 d . . . . .
H32 H 0.567057 0.741752 0.666561 0.060 Uiso 1 1 calc R U . . .
C26 C 0.55505(11) 0.4944(3) 0.24167(10) 0.0473(6) Uani 1 1 d . . . . .
H26 H 0.533395 0.505232 0.199190 0.057 Uiso 1 1 calc R U . . .
C33 C 0.65766(11) 0.8081(3) 0.67963(9) 0.0493(6) Uani 1 1 d . . . . .
H33 H 0.667677 0.834269 0.720181 0.059 Uiso 1 1 calc R U . . .
C25 C 0.55818(10) 0.3797(3) 0.26655(11) 0.0492(6) Uani 1 1 d . . . . .
H25 H 0.539119 0.312028 0.240885 0.059 Uiso 1 1 calc R U . . .
C37 C 0.5884(6) 0.9065(10) 0.4200(4) 0.0407(19) Uani 0.618(6) 1 d . . P A 1
H37 H 0.628880 0.947987 0.429068 0.049 Uiso 0.618(6) 1 calc R U P A 1
C48 C 0.7277(3) 0.8211(6) 0.3358(4) 0.0310(12) Uani 0.669(6) 1 d . . P A 1
H48 H 0.760808 0.766871 0.360214 0.037 Uiso 0.669(6) 1 calc R U P A 1
C24 C 0.58872(10) 0.3611(2) 0.32855(11) 0.0451(5) Uani 1 1 d . . . . .
C01H C 0.73081(14) 1.2081(2) 0.49288(12) 0.0551(7) Uani 1 1 d . . . . .
H01H H 0.729816 1.291463 0.481037 0.066 Uiso 1 1 calc R U . . .
C01I C 0.70791(15) 1.1769(2) 0.53744(13) 0.0588(7) Uani 1 1 d . . . . .
H01I H 0.690088 1.238437 0.554997 0.071 Uiso 1 1 calc R U . . .
C01J C 0.77987(14) 1.1523(2) 0.41574(13) 0.0586(7) Uani 1 1 d . . . . .
H01A H 0.827872 1.150144 0.432082 0.088 Uiso 1 1 calc R U . . .
H01B H 0.764847 1.234842 0.400557 0.088 Uiso 1 1 calc R U . . .
H01C H 0.762876 1.093115 0.382516 0.088 Uiso 1 1 calc R U . . .
C55 C 0.8483(3) 0.7120(8) 0.6498(3) 0.0312(14) Uani 0.651(14) 1 d D . P B 1
H55 H 0.822554 0.639437 0.640175 0.037 Uiso 0.651(14) 1 calc R U P B 1
C52 C 0.9218(4) 0.9214(7) 0.6790(4) 0.0373(15) Uani 0.651(14) 1 d D . P B 1
H52 H 0.947014 0.994531 0.689545 0.045 Uiso 0.651(14) 1 calc R U P B 1
C53 C 0.9445(4) 0.8170(8) 0.7121(3) 0.0354(15) Uani 0.651(14) 1 d D . P B 1
H53 H 0.985266 0.818830 0.745421 0.042 Uiso 0.651(14) 1 calc R U P B 1
C38 C 0.5341(5) 0.9663(6) 0.4289(4) 0.057(2) Uani 0.618(6) 1 d . . P A 1
H38 H 0.539344 1.045842 0.446390 0.069 Uiso 0.618(6) 1 calc R U P A 1
C44 C 0.6193(3) 0.9038(6) 0.3054(3) 0.0361(11) Uani 0.669(6) 1 d . . P A 1
H44 H 0.577440 0.906953 0.308318 0.043 Uiso 0.669(6) 1 calc R U P A 1
C28 C 0.59138(13) 0.2353(3) 0.35584(15) 0.0634(8) Uani 1 1 d . . . . .
H28A H 0.625837 0.186819 0.349654 0.095 Uiso 1 1 calc R U . . .
H28B H 0.549058 0.194288 0.336239 0.095 Uiso 1 1 calc R U . . .
H28C H 0.600991 0.243202 0.399342 0.095 Uiso 1 1 calc R U . . .
C54 C 0.9090(3) 0.7083(6) 0.6980(2) 0.0335(12) Uani 0.651(14) 1 d D . P B 1
C47 C 0.7417(3) 0.9005(5) 0.2961(3) 0.0402(11) Uani 0.669(6) 1 d . . P A 1
C41 C 0.5206(2) 0.7348(5) 0.38193(19) 0.0356(9) Uani 0.618(6) 1 d . . P A 1
H41 H 0.516422 0.653613 0.366425 0.043 Uiso 0.618(6) 1 calc R U P A 1
C45 C 0.6336(3) 0.9832(4) 0.26632(19) 0.0451(10) Uani 0.669(6) 1 d . . P A 1
H45 H 0.601370 1.039914 0.242662 0.054 Uiso 0.669(6) 1 calc R U P A 1
C46 C 0.6940(3) 0.9803(5) 0.2617(2) 0.0472(11) Uani 0.669(6) 1 d . . P A 1
H46 H 0.702915 1.034092 0.234306 0.057 Uiso 0.669(6) 1 calc R U P A 1
C39 C 0.4743(3) 0.9063(6) 0.4117(2) 0.0504(13) Uani 0.618(6) 1 d . . P A 1
H39 H 0.438691 0.945988 0.417457 0.060 Uiso 0.618(6) 1 calc R U P A 1
C40 C 0.4652(2) 0.7908(6) 0.3865(2) 0.0440(10) Uani 0.618(6) 1 d . . P A 1
C56 C 0.9349(3) 0.5905(5) 0.7317(2) 0.0532(16) Uani 0.651(14) 1 d . . P B 1
H56A H 0.899886 0.528989 0.720209 0.080 Uiso 0.651(14) 1 calc R U P B 1
H56B H 0.950198 0.605551 0.775439 0.080 Uiso 0.651(14) 1 calc R U P B 1
H56C H 0.971377 0.560443 0.721436 0.080 Uiso 0.651(14) 1 calc R U P B 1
C42 C 0.3992(2) 0.7289(5) 0.3624(3) 0.0635(14) Uani 0.618(6) 1 d . . P A 1
H42A H 0.380702 0.734572 0.318125 0.095 Uiso 0.618(6) 1 calc R U P A 1
H42B H 0.369802 0.769430 0.378979 0.095 Uiso 0.618(6) 1 calc R U P A 1
H42C H 0.404208 0.642472 0.374573 0.095 Uiso 0.618(6) 1 calc R U P A 1
C49 C 0.80801(19) 0.8964(4) 0.2906(2) 0.0575(12) Uani 0.669(6) 1 d . . P A 1
H49A H 0.840132 0.859076 0.327070 0.086 Uiso 0.669(6) 1 calc R U P A 1
H49B H 0.821893 0.979979 0.286004 0.086 Uiso 0.669(6) 1 calc R U P A 1
H49C H 0.804898 0.847590 0.255034 0.086 Uiso 0.669(6) 1 calc R U P A 1
C43A C 0.6818(7) 0.809(2) 0.3410(9) 0.0267(10) Uani 0.331(6) 1 d . . P A 2
C48A C 0.6388(5) 0.8904(11) 0.3013(5) 0.0298(19) Uani 0.331(6) 1 d . . P A 2
H48A H 0.596007 0.901061 0.301393 0.036 Uiso 0.331(6) 1 calc R U P A 2
C47A C 0.6587(6) 0.9576(8) 0.2608(3) 0.0337(17) Uani 0.331(6) 1 d . . P A 2
C46A C 0.7207(5) 0.9391(9) 0.2620(4) 0.0364(17) Uani 0.331(6) 1 d . . P A 2
H46A H 0.734604 0.983119 0.234480 0.044 Uiso 0.331(6) 1 calc R U P A 2
C45A C 0.7629(5) 0.8594(10) 0.3014(4) 0.039(2) Uani 0.331(6) 1 d . . P A 2
H45A H 0.806078 0.849937 0.302034 0.047 Uiso 0.331(6) 1 calc R U P A 2
C44A C 0.7426(7) 0.7908(13) 0.3415(7) 0.026(2) Uani 0.331(6) 1 d . . P A 2
H44A H 0.771259 0.733091 0.368404 0.032 Uiso 0.331(6) 1 calc R U P A 2
C49A C 0.6113(4) 1.0425(7) 0.2152(3) 0.047(2) Uani 0.331(6) 1 d . . P A 2
H49D H 0.566404 1.020944 0.210340 0.071 Uiso 0.331(6) 1 calc R U P A 2
H49E H 0.616378 1.034320 0.176218 0.071 Uiso 0.331(6) 1 calc R U P A 2
H49F H 0.620421 1.127308 0.229512 0.071 Uiso 0.331(6) 1 calc R U P A 2
C52A C 0.9297(6) 0.8771(14) 0.6863(7) 0.036(3) Uani 0.349(14) 1 d D . P B 2
H52A H 0.961901 0.939590 0.694345 0.043 Uiso 0.349(14) 1 calc R U P B 2
C51A C 0.8697(8) 0.8899(14) 0.6376(9) 0.034(3) Uani 0.349(14) 1 d D . P B 2
H51A H 0.860382 0.961776 0.613269 0.041 Uiso 0.349(14) 1 calc R U P B 2
C50A C 0.8248(10) 0.7969(15) 0.6256(8) 0.0223(10) Uani 0.349(14) 1 d D . P B 2
C55A C 0.8375(6) 0.6929(13) 0.6598(6) 0.029(3) Uani 0.349(14) 1 d D . P B 2
H55A H 0.807059 0.626979 0.649602 0.035 Uiso 0.349(14) 1 calc R U P B 2
C54A C 0.8959(5) 0.6852(11) 0.7101(6) 0.038(2) Uani 0.349(14) 1 d D . P B 2
C53A C 0.9419(7) 0.7761(14) 0.7220(7) 0.034(3) Uani 0.349(14) 1 d D . P B 2
H53A H 0.982525 0.768263 0.755271 0.041 Uiso 0.349(14) 1 calc R U P B 2
C56A C 0.9094(6) 0.5762(9) 0.7513(6) 0.060(3) Uani 0.349(14) 1 d . . P B 2
H56D H 0.867862 0.538622 0.748309 0.089 Uiso 0.349(14) 1 calc R U P B 2
H56E H 0.933686 0.602284 0.793111 0.089 Uiso 0.349(14) 1 calc R U P B 2
H56F H 0.935478 0.516282 0.739280 0.089 Uiso 0.349(14) 1 calc R U P B 2
C41A C 0.5782(10) 0.877(2) 0.4212(9) 0.048(4) Uani 0.382(6) 1 d . . P A 2
H41A H 0.616141 0.927028 0.430714 0.057 Uiso 0.382(6) 1 calc R U P A 2
C40A C 0.5252(7) 0.9240(9) 0.4290(6) 0.039(2) Uani 0.382(6) 1 d . U P A 2
C42A C 0.5229(4) 1.0549(7) 0.4438(3) 0.060(2) Uani 0.382(6) 1 d . . P A 2
H42D H 0.565454 1.079937 0.473750 0.089 Uiso 0.382(6) 1 calc R U P A 2
H42E H 0.488901 1.067449 0.460582 0.089 Uiso 0.382(6) 1 calc R U P A 2
H42F H 0.512669 1.104239 0.407011 0.089 Uiso 0.382(6) 1 calc R U P A 2
C39A C 0.4726(4) 0.8437(10) 0.4178(4) 0.0419(18) Uani 0.382(6) 1 d . . P A 2
H39A H 0.434196 0.875255 0.421749 0.050 Uiso 0.382(6) 1 calc R U P A 2
C38A C 0.4720(3) 0.7259(9) 0.4019(4) 0.0496(18) Uani 0.382(6) 1 d . . P A 2
H38A H 0.435622 0.675061 0.398175 0.060 Uiso 0.382(6) 1 calc R U P A 2
C37A C 0.5247(3) 0.6792(8) 0.3911(3) 0.0332(14) Uani 0.382(6) 1 d . . P A 2
H37A H 0.524134 0.596442 0.378464 0.040 Uiso 0.382(6) 1 calc R U P A 2
C36A C 0.5797(8) 0.7540(10) 0.3989(7) 0.024(2) Uani 0.382(6) 1 d . U P A 2
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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
P3 Cu1 P2 111.762(19) . . ?
P3 Cu1 P1 114.872(18) . . ?
P1 Cu1 P2 120.299(19) . . ?
O1 Cu1 P3 104.41(4) . . ?
O1 Cu1 P2 98.29(5) . . ?
O1 Cu1 P1 103.93(5) . . ?
C29 P3 Cu1 115.61(6) . . ?
C29 P3 C00Z 104.27(9) . . ?
C29 P3 C50A 97.9(6) . . ?
C50 P3 Cu1 115.2(4) . . ?
C50 P3 C29 104.6(3) . . ?
C50 P3 C00Z 99.2(3) . . ?
C00Z P3 Cu1 116.01(7) . . ?
C00Z P3 C50A 106.8(5) . . ?
C50A P3 Cu1 114.3(7) . . ?
C36 P2 Cu1 114.5(3) . . ?
C22 P2 Cu1 116.90(7) . . ?
C22 P2 C36 105.1(3) . . ?
C22 P2 C43A 102.3(6) . . ?
C43 P2 Cu1 118.7(2) . . ?
C43 P2 C36 95.3(3) . . ?
C43 P2 C22 103.4(3) . . ?
C43A P2 Cu1 110.9(5) . . ?
C36A P2 Cu1 113.9(5) . . ?
C36A P2 C22 95.7(5) . . ?
C36A P2 C43A 116.0(6) . . ?
C1 P1 Cu1 119.01(6) . . ?
C1 P1 C15 103.57(9) . . ?
C1 P1 C8 102.07(9) . . ?
C15 P1 Cu1 111.19(6) . . ?
C8 P1 Cu1 116.20(6) . . ?
C8 P1 C15 102.86(8) . . ?
N1 O1 Cu1 133.43(13) . . ?
O3 N1 O1 119.41(18) . . ?
O2 N1 O1 118.1(2) . . ?
O2 N1 O3 122.4(2) . . ?
C6 C1 P1 122.00(15) . . ?
C2 C1 P1 118.97(14) . . ?
C2 C1 C6 119.04(18) . . ?
C16 C15 P1 123.66(15) . . ?
C16 C15 C20 118.95(17) . . ?
C20 C15 P1 117.22(14) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 C1 119.76(19) . . ?
C5 C6 H6 120.1 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 120.97(19) . . ?
C17 C16 H16 119.5 . . ?
C31 C30 H30 119.2 . . ?
C31 C30 C29 121.63(17) . . ?
C29 C30 H30 119.2 . . ?
C15 C20 H20 119.7 . . ?
C19 C20 C15 120.67(19) . . ?
C19 C20 H20 119.7 . . ?
C30 C31 C35 120.78(18) . . ?
C30 C31 C32 117.95(19) . . ?
C32 C31 C35 121.25(19) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C10 C9 C8 120.13(19) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.68(18) . . ?
C3 C2 H2 119.2 . . ?
C5 C4 H4 119.6 . . ?
C5 C4 C3 120.80(19) . . ?
C3 C4 H4 119.6 . . ?
C30 C29 P3 118.77(13) . . ?
C30 C29 C34 119.04(17) . . ?
C34 C29 P3 122.19(15) . . ?
C6 C5 C4 120.39(18) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C9 C8 P1 123.45(15) . . ?
C9 C8 C13 118.75(17) . . ?
C13 C8 P1 117.79(14) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.40(19) . . ?
C11 C10 H10 119.8 . . ?
C20 C19 H19 120.2 . . ?
C20 C19 C18 119.70(19) . . ?
C18 C19 H19 120.2 . . ?
C2 C3 C4 118.33(19) . . ?
C2 C3 C7 120.54(19) . . ?
C4 C3 C7 121.11(19) . . ?
C16 C17 C21 120.33(19) . . ?
C18 C17 C16 118.70(19) . . ?
C18 C17 C21 120.97(18) . . ?
C13 C12 C14 120.53(19) . . ?
C11 C12 C13 118.32(18) . . ?
C11 C12 C14 121.15(19) . . ?
C8 C13 H13 119.2 . . ?
C12 C13 C8 121.53(18) . . ?
C12 C13 H13 119.2 . . ?
C19 C18 H18 119.5 . . ?
C17 C18 C19 120.99(18) . . ?
C17 C18 H18 119.5 . . ?
C29 C34 H34 119.9 . . ?
C33 C34 C29 120.10(19) . . ?
C33 C34 H34 119.9 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C37 C36 P2 119.9(9) . . ?
C37 C36 C41 120.4(10) . . ?
C41 C36 P2 119.7(5) . . ?
C51 C50 P3 124.6(5) . . ?
C55 C50 P3 117.9(6) . . ?
C55 C50 C51 117.5(7) . . ?
C10 C11 C12 120.83(19) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C013 C00Z P3 117.99(15) . . ?
C017 C00Z P3 123.16(17) . . ?
C017 C00Z C013 118.8(2) . . ?
C23 C22 P2 119.44(14) . . ?
C23 C22 C27 119.25(19) . . ?
C27 C22 P2 121.26(17) . . ?
C013 C011 C01J 120.8(2) . . ?
C01H C011 C013 117.4(2) . . ?
C01H C011 C01J 121.8(2) . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C00Z C013 C011 122.4(2) . . ?
C00Z C013 H013 118.8 . . ?
C011 C013 H013 118.8 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.2(2) . . ?
C24 C23 H23 119.4 . . ?
C22 C27 H27 120.2 . . ?
C26 C27 C22 119.7(2) . . ?
C26 C27 H27 120.2 . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.2(6) . . ?
C52 C51 H51 119.9 . . ?
C00Z C017 H017 120.3 . . ?
C00Z C017 C01I 119.5(2) . . ?
C01I C017 H017 120.3 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C48 C43 P2 117.9(5) . . ?
C44 C43 P2 124.8(4) . . ?
C44 C43 C48 117.3(7) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 C31 121.1(2) . . ?
C33 C32 H32 119.4 . . ?
C27 C26 H26 119.8 . . ?
C25 C26 C27 120.5(2) . . ?
C25 C26 H26 119.8 . . ?
C34 C33 C32 120.12(19) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C26 C25 H25 119.4 . . ?
C26 C25 C24 121.2(2) . . ?
C24 C25 H25 119.4 . . ?
C36 C37 H37 120.6 . . ?
C36 C37 C38 118.8(10) . . ?
C38 C37 H37 120.6 . . ?
C43 C48 H48 119.1 . . ?
C47 C48 C43 121.9(6) . . ?
C47 C48 H48 119.1 . . ?
C23 C24 C28 120.7(2) . . ?
C25 C24 C23 118.3(2) . . ?
C25 C24 C28 121.0(2) . . ?
C011 C01H H01H 119.4 . . ?
C01I C01H C011 121.2(2) . . ?
C01I C01H H01H 119.4 . . ?
C017 C01I H01I 119.7 . . ?
C01H C01I C017 120.7(2) . . ?
C01H C01I H01I 119.7 . . ?
C011 C01J H01A 109.5 . . ?
C011 C01J H01B 109.5 . . ?
C011 C01J H01C 109.5 . . ?
H01A C01J H01B 109.5 . . ?
H01A C01J H01C 109.5 . . ?
H01B C01J H01C 109.5 . . ?
C50 C55 H55 118.3 . . ?
C54 C55 C50 123.3(7) . . ?
C54 C55 H55 118.3 . . ?
C51 C52 H52 119.7 . . ?
C51 C52 C53 120.7(7) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 119.3 . . ?
C52 C53 C54 121.3(7) . . ?
C54 C53 H53 119.3 . . ?
C37 C38 H38 120.4 . . ?
C39 C38 C37 119.2(7) . . ?
C39 C38 H38 120.4 . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.7(5) . . ?
C45 C44 H44 119.7 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C55 C54 C53 116.9(6) . . ?
C55 C54 C56 121.0(6) . . ?
C53 C54 C56 122.1(5) . . ?
C48 C47 C49 120.3(5) . . ?
C46 C47 C48 118.9(4) . . ?
C46 C47 C49 120.8(5) . . ?
C36 C41 H41 118.4 . . ?
C36 C41 C40 123.2(6) . . ?
C40 C41 H41 118.4 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.5(4) . . ?
C46 C45 H45 119.8 . . ?
C47 C46 C45 120.8(4) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C38 C39 H39 119.1 . . ?
C40 C39 C38 121.9(5) . . ?
C40 C39 H39 119.1 . . ?
C41 C40 C42 121.2(5) . . ?
C39 C40 C41 116.2(5) . . ?
C39 C40 C42 122.6(5) . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48A C43A P2 119.5(9) . . ?
C44A C43A P2 118.8(13) . . ?
C44A C43A C48A 121.3(16) . . ?
C43A C48A H48A 120.1 . . ?
C43A C48A C47A 119.8(10) . . ?
C47A C48A H48A 120.1 . . ?
C48A C47A C49A 120.3(9) . . ?
C46A C47A C48A 118.3(7) . . ?
C46A C47A C49A 121.3(9) . . ?
C47A C46A H46A 119.1 . . ?
C45A C46A C47A 121.8(8) . . ?
C45A C46A H46A 119.1 . . ?
C46A C45A H45A 120.1 . . ?
C46A C45A C44A 119.9(9) . . ?
C44A C45A H45A 120.1 . . ?
C43A C44A C45A 119.0(13) . . ?
C43A C44A H44A 120.5 . . ?
C45A C44A H44A 120.5 . . ?
C47A C49A H49D 109.5 . . ?
C47A C49A H49E 109.5 . . ?
C47A C49A H49F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C51A C52A H52A 119.8 . . ?
C53A C52A H52A 119.8 . . ?
C53A C52A C51A 120.3(12) . . ?
C52A C51A H51A 120.6 . . ?
C50A C51A C52A 118.8(13) . . ?
C50A C51A H51A 120.6 . . ?
C51A C50A P3 119.6(9) . . ?
C51A C50A C55A 121.4(15) . . ?
C55A C50A P3 118.8(12) . . ?
C50A C55A H55A 120.6 . . ?
C50A C55A C54A 118.7(13) . . ?
C54A C55A H55A 120.6 . . ?
C55A C54A C56A 120.2(9) . . ?
C53A C54A C55A 120.5(11) . . ?
C53A C54A C56A 119.2(9) . . ?
C52A C53A C54A 120.0(12) . . ?
C52A C53A H53A 120.0 . . ?
C54A C53A H53A 120.0 . . ?
C54A C56A H56D 109.5 . . ?
C54A C56A H56E 109.5 . . ?
C54A C56A H56F 109.5 . . ?
H56D C56A H56E 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
C40A C41A H41A 118.6 . . ?
C40A C41A C36A 122.7(15) . . ?
C36A C41A H41A 118.6 . . ?
C41A C40A C42A 120.6(13) . . ?
C41A C40A C39A 115.8(12) . . ?
C39A C40A C42A 123.4(10) . . ?
C40A C42A H42D 109.5 . . ?
C40A C42A H42E 109.5 . . ?
C40A C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C40A C39A H39A 117.4 . . ?
C38A C39A C40A 125.2(8) . . ?
C38A C39A H39A 117.4 . . ?
C39A C38A H38A 120.4 . . ?
C39A C38A C37A 119.2(7) . . ?
C37A C38A H38A 120.4 . . ?
C38A C37A H37A 119.9 . . ?
C38A C37A C36A 120.2(8) . . ?
C36A C37A H37A 119.9 . . ?
C41A C36A P2 117.1(12) . . ?
C37A C36A P2 126.0(8) . . ?
C37A C36A C41A 116.6(14) . . ?
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 P3 2.2963(5) . ?
Cu1 P2 2.3281(5) . ?
Cu1 P1 2.3217(5) . ?
Cu1 O1 2.1182(15) . ?
P3 C29 1.8200(19) . ?
P3 C50 1.790(9) . ?
P3 C00Z 1.824(2) . ?
P3 C50A 1.923(18) . ?
P2 C36 1.897(11) . ?
P2 C22 1.829(2) . ?
P2 C43 1.811(9) . ?
P2 C43A 1.90(2) . ?
P2 C36A 1.755(17) . ?
P1 C1 1.830(2) . ?
P1 C15 1.8331(19) . ?
P1 C8 1.8313(19) . ?
O1 N1 1.259(2) . ?
O3 N1 1.230(2) . ?
N1 O2 1.219(2) . ?
C1 C6 1.401(3) . ?
C1 C2 1.394(3) . ?
C15 C16 1.391(3) . ?
C15 C20 1.393(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.388(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.402(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.391(3) . ?
C30 C29 1.391(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.383(3) . ?
C31 C35 1.508(3) . ?
C31 C32 1.391(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.391(3) . ?
C9 C10 1.390(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(3) . ?
C4 C3 1.394(3) . ?
C29 C34 1.398(3) . ?
C5 H5 0.9500 . ?
C8 C13 1.399(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.389(3) . ?
C3 C7 1.507(3) . ?
C17 C18 1.383(3) . ?
C17 C21 1.511(3) . ?
C12 C13 1.397(3) . ?
C12 C11 1.390(3) . ?
C12 C14 1.510(3) . ?
C13 H13 0.9500 . ?
C18 H18 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.374(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C36 C37 1.338(12) . ?
C36 C41 1.375(12) . ?
C50 C51 1.392(7) . ?
C50 C55 1.388(7) . ?
C11 H11 0.9500 . ?
C00Z C013 1.389(3) . ?
C00Z C017 1.389(3) . ?
C22 C23 1.388(3) . ?
C22 C27 1.398(3) . ?
C011 C013 1.394(3) . ?
C011 C01H 1.389(4) . ?
C011 C01J 1.504(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C013 H013 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.398(3) . ?
C27 H27 0.9500 . ?
C27 C26 1.386(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.390(8) . ?
C017 H017 0.9500 . ?
C017 C01I 1.394(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C43 C48 1.405(8) . ?
C43 C44 1.400(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.374(4) . ?
C33 H33 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.388(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.444(16) . ?
C48 H48 0.9500 . ?
C48 C47 1.397(10) . ?
C24 C28 1.509(4) . ?
C01H H01H 0.9500 . ?
C01H C01I 1.377(4) . ?
C01I H01I 0.9500 . ?
C01J H01A 0.9800 . ?
C01J H01B 0.9800 . ?
C01J H01C 0.9800 . ?
C55 H55 0.9500 . ?
C55 C54 1.398(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.369(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.389(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.388(11) . ?
C44 H44 0.9500 . ?
C44 C45 1.390(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C54 C56 1.509(7) . ?
C47 C46 1.373(7) . ?
C47 C49 1.516(6) . ?
C41 H41 0.9500 . ?
C41 C40 1.404(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.377(6) . ?
C46 H46 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.377(8) . ?
C40 C42 1.506(7) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C43A C48A 1.385(19) . ?
C43A C44A 1.348(16) . ?
C48A H48A 0.9500 . ?
C48A C47A 1.405(15) . ?
C47A C46A 1.371(12) . ?
C47A C49A 1.508(10) . ?
C46A H46A 0.9500 . ?
C46A C45A 1.358(11) . ?
C45A H45A 0.9500 . ?
C45A C44A 1.411(18) . ?
C44A H44A 0.9500 . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
C52A H52A 0.9500 . ?
C52A C51A 1.399(12) . ?
C52A C53A 1.356(10) . ?
C51A H51A 0.9500 . ?
C51A C50A 1.371(12) . ?
C50A C55A 1.362(11) . ?
C55A H55A 0.9500 . ?
C55A C54A 1.392(11) . ?
C54A C53A 1.369(11) . ?
C54A C56A 1.498(14) . ?
C53A H53A 0.9500 . ?
C56A H56D 0.9800 . ?
C56A H56E 0.9800 . ?
C56A H56F 0.9800 . ?
C41A H41A 0.9500 . ?
C41A C40A 1.35(3) . ?
C41A C36A 1.45(2) . ?
C40A C42A 1.477(12) . ?
C40A C39A 1.396(16) . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C39A H39A 0.9500 . ?
C39A C38A 1.338(12) . ?
C38A H38A 0.9500 . ?
C38A C37A 1.377(9) . ?
C37A H37A 0.9500 . ?
C37A C36A 1.413(17) . ?
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 P3 C29 C30 -29.18(17) . . . . ?
Cu1 P3 C29 C34 150.27(15) . . . . ?
Cu1 P3 C50 C51 120.1(10) . . . . ?
Cu1 P3 C50 C55 -59.4(8) . . . . ?
Cu1 P3 C00Z C013 -31.33(18) . . . . ?
Cu1 P3 C00Z C017 150.91(16) . . . . ?
Cu1 P2 C36 C37 66.9(9) . . . . ?
Cu1 P2 C36 C41 -114.2(7) . . . . ?
Cu1 P2 C22 C23 26.78(18) . . . . ?
Cu1 P2 C22 C27 -155.69(14) . . . . ?
Cu1 P2 C43 C48 37.8(8) . . . . ?
Cu1 P2 C43 C44 -142.9(6) . . . . ?
Cu1 P2 C36A C41A 74.8(13) . . . . ?
Cu1 P2 C36A C37A -98.9(12) . . . . ?
Cu1 P1 C1 C6 155.90(13) . . . . ?
Cu1 P1 C1 C2 -24.41(17) . . . . ?
Cu1 P1 C15 C16 119.26(15) . . . . ?
Cu1 P1 C15 C20 -55.95(15) . . . . ?
Cu1 P1 C8 C9 132.34(16) . . . . ?
Cu1 P1 C8 C13 -46.60(18) . . . . ?
Cu1 O1 N1 O3 -48.8(3) . . . . ?
Cu1 O1 N1 O2 132.77(19) . . . . ?
P3 C29 C34 C33 -179.55(19) . . . . ?
P3 C50 C51 C52 178.0(9) . . . . ?
P3 C50 C55 C54 179.9(6) . . . . ?
P3 C00Z C013 C011 -175.27(17) . . . . ?
P3 C00Z C017 C01I 176.8(2) . . . . ?
P3 C50A C55A C54A 178.5(12) . . . . ?
P2 C36 C37 C38 -176.7(7) . . . . ?
P2 C36 C41 C40 -179.9(5) . . . . ?
P2 C22 C23 C24 178.32(17) . . . . ?
P2 C22 C27 C26 -178.81(17) . . . . ?
P2 C43 C48 C47 177.0(6) . . . . ?
P2 C43 C44 C45 -177.5(5) . . . . ?
P2 C43A C48A C47A -174.5(10) . . . . ?
P2 C43A C44A C45A 175.3(11) . . . . ?
P1 C1 C6 C5 179.95(14) . . . . ?
P1 C1 C2 C3 -179.59(14) . . . . ?
P1 C15 C16 C17 -174.68(14) . . . . ?
P1 C15 C20 C19 174.19(15) . . . . ?
P1 C8 C13 C12 179.23(16) . . . . ?
C1 P1 C15 C16 -9.69(18) . . . . ?
C1 P1 C15 C20 175.10(14) . . . . ?
C1 P1 C8 C9 -96.52(18) . . . . ?
C1 P1 C8 C13 84.55(17) . . . . ?
C1 C6 C5 C4 -0.5(3) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C1 C2 C3 C7 -178.87(19) . . . . ?
C15 P1 C1 C6 -80.11(16) . . . . ?
C15 P1 C1 C2 99.58(15) . . . . ?
C15 P1 C8 C9 10.6(2) . . . . ?
C15 P1 C8 C13 -168.30(16) . . . . ?
C15 C16 C17 C18 0.9(3) . . . . ?
C15 C16 C17 C21 -179.13(18) . . . . ?
C15 C20 C19 C18 0.7(3) . . . . ?
C6 C1 C2 C3 0.1(3) . . . . ?
C16 C15 C20 C19 -1.3(3) . . . . ?
C16 C17 C18 C19 -1.5(3) . . . . ?
C30 C31 C32 C33 -0.9(4) . . . . ?
C30 C29 C34 C33 -0.1(3) . . . . ?
C20 C15 C16 C17 0.5(3) . . . . ?
C20 C19 C18 C17 0.7(3) . . . . ?
C31 C30 C29 P3 178.48(16) . . . . ?
C31 C30 C29 C34 -1.0(3) . . . . ?
C31 C32 C33 C34 -0.1(4) . . . . ?
C9 C8 C13 C12 0.2(3) . . . . ?
C9 C10 C11 C12 -0.8(3) . . . . ?
C2 C1 C6 C5 0.3(3) . . . . ?
C29 P3 C50 C51 -111.9(10) . . . . ?
C29 P3 C50 C55 68.6(8) . . . . ?
C29 P3 C00Z C013 -159.68(16) . . . . ?
C29 P3 C00Z C017 22.6(2) . . . . ?
C29 C30 C31 C35 -177.2(2) . . . . ?
C29 C30 C31 C32 1.5(3) . . . . ?
C29 C34 C33 C32 0.6(4) . . . . ?
C5 C4 C3 C2 0.0(3) . . . . ?
C5 C4 C3 C7 178.63(19) . . . . ?
C8 P1 C1 C6 26.50(17) . . . . ?
C8 P1 C1 C2 -153.82(15) . . . . ?
C8 P1 C15 C16 -115.70(16) . . . . ?
C8 P1 C15 C20 69.09(16) . . . . ?
C8 C9 C10 C11 -0.8(3) . . . . ?
C10 C9 C8 P1 -177.85(16) . . . . ?
C10 C9 C8 C13 1.1(3) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C13 C12 C11 C10 2.1(3) . . . . ?
C21 C17 C18 C19 178.55(19) . . . . ?
C36 P2 C22 C23 -101.5(4) . . . . ?
C36 P2 C22 C27 76.0(4) . . . . ?
C36 P2 C43 C48 159.5(7) . . . . ?
C36 P2 C43 C44 -21.1(8) . . . . ?
C36 C37 C38 C39 -4.1(13) . . . . ?
C36 C41 C40 C39 -2.8(8) . . . . ?
C36 C41 C40 C42 174.7(6) . . . . ?
C50 P3 C29 C30 -156.9(3) . . . . ?
C50 P3 C29 C34 22.5(3) . . . . ?
C50 P3 C00Z C013 92.6(4) . . . . ?
C50 P3 C00Z C017 -85.1(4) . . . . ?
C50 C51 C52 C53 2.3(16) . . . . ?
C50 C55 C54 C53 2.0(11) . . . . ?
C50 C55 C54 C56 -176.6(7) . . . . ?
C11 C12 C13 C8 -1.8(3) . . . . ?
C00Z P3 C29 C30 99.41(16) . . . . ?
C00Z P3 C29 C34 -81.13(18) . . . . ?
C00Z P3 C50 C51 -4.4(10) . . . . ?
C00Z P3 C50 C55 176.0(7) . . . . ?
C00Z C017 C01I C01H -1.3(4) . . . . ?
C22 P2 C36 C37 -163.4(8) . . . . ?
C22 P2 C36 C41 15.5(8) . . . . ?
C22 P2 C43 C48 -93.6(7) . . . . ?
C22 P2 C43 C44 85.8(7) . . . . ?
C22 P2 C36A C41A -162.4(13) . . . . ?
C22 P2 C36A C37A 23.9(12) . . . . ?
C22 C23 C24 C25 0.6(3) . . . . ?
C22 C23 C24 C28 179.9(2) . . . . ?
C22 C27 C26 C25 0.5(3) . . . . ?
C011 C01H C01I C017 2.0(4) . . . . ?
C14 C12 C13 C8 178.0(2) . . . . ?
C14 C12 C11 C10 -177.7(2) . . . . ?
C013 C00Z C017 C01I -0.9(3) . . . . ?
C013 C011 C01H C01I -0.4(4) . . . . ?
C23 C22 C27 C26 -1.3(3) . . . . ?
C27 C22 C23 C24 0.7(3) . . . . ?
C27 C26 C25 C24 0.9(4) . . . . ?
C51 C50 C55 C54 0.3(14) . . . . ?
C51 C52 C53 C54 0.0(14) . . . . ?
C017 C00Z C013 C011 2.6(3) . . . . ?
C35 C31 C32 C33 177.7(3) . . . . ?
C43 P2 C36 C37 -57.9(9) . . . . ?
C43 P2 C36 C41 120.9(7) . . . . ?
C43 P2 C22 C23 159.1(2) . . . . ?
C43 P2 C22 C27 -23.3(2) . . . . ?
C43 C48 C47 C46 1.2(11) . . . . ?
C43 C48 C47 C49 -177.7(7) . . . . ?
C43 C44 C45 C46 -0.3(9) . . . . ?
C26 C25 C24 C23 -1.4(4) . . . . ?
C26 C25 C24 C28 179.3(2) . . . . ?
C37 C36 C41 C40 -1.0(13) . . . . ?
C37 C38 C39 C40 0.2(10) . . . . ?
C48 C43 C44 C45 1.9(11) . . . . ?
C48 C47 C46 C45 0.6(8) . . . . ?
C01H C011 C013 C00Z -1.9(3) . . . . ?
C01J C011 C013 C00Z 178.4(2) . . . . ?
C01J C011 C01H C01I 179.3(2) . . . . ?
C55 C50 C51 C52 -2.5(16) . . . . ?
C52 C53 C54 C55 -2.1(11) . . . . ?
C52 C53 C54 C56 176.5(7) . . . . ?
C38 C39 C40 C41 3.0(7) . . . . ?
C38 C39 C40 C42 -174.4(6) . . . . ?
C44 C43 C48 C47 -2.4(12) . . . . ?
C44 C45 C46 C47 -1.1(8) . . . . ?
C41 C36 C37 C38 4.4(15) . . . . ?
C49 C47 C46 C45 179.4(5) . . . . ?
C43A P2 C22 C23 148.0(4) . . . . ?
C43A P2 C22 C27 -34.4(5) . . . . ?
C43A P2 C36A C41A -55.7(16) . . . . ?
C43A P2 C36A C37A 130.6(12) . . . . ?
C43A C48A C47A C46A 0.3(17) . . . . ?
C43A C48A C47A C49A 177.0(12) . . . . ?
C48A C43A C44A C45A 1(3) . . . . ?
C48A C47A C46A C45A -0.9(13) . . . . ?
C47A C46A C45A C44A 1.7(15) . . . . ?
C46A C45A C44A C43A -2(2) . . . . ?
C44A C43A C48A C47A -1(3) . . . . ?
C49A C47A C46A C45A -177.5(8) . . . . ?
C52A C51A C50A P3 -174.9(15) . . . . ?
C52A C51A C50A C55A 0(3) . . . . ?
C51A C52A C53A C54A 1(2) . . . . ?
C51A C50A C55A C54A 4(3) . . . . ?
C50A P3 C29 C30 -150.9(6) . . . . ?
C50A P3 C29 C34 28.5(6) . . . . ?
C50A P3 C00Z C013 97.4(7) . . . . ?
C50A P3 C00Z C017 -80.4(7) . . . . ?
C50A C55A C54A C53A -5(2) . . . . ?
C50A C55A C54A C56A 175.8(15) . . . . ?
C55A C54A C53A C52A 3(2) . . . . ?
C53A C52A C51A C50A -2(3) . . . . ?
C56A C54A C53A C52A -178.0(13) . . . . ?
C41A C40A C39A C38A 1.9(18) . . . . ?
C40A C41A C36A P2 179.5(13) . . . . ?
C40A C41A C36A C37A -6(2) . . . . ?
C40A C39A C38A C37A -5.0(14) . . . . ?
C42A C40A C39A C38A 177.3(9) . . . . ?
C39A C38A C37A C36A 2.2(13) . . . . ?
C38A C37A C36A P2 176.7(9) . . . . ?
C38A C37A C36A C41A 3.0(18) . . . . ?
C36A P2 C22 C23 -93.7(5) . . . . ?
C36A P2 C22 C27 83.8(5) . . . . ?
C36A C41A C40A C42A -171.7(14) . . . . ?
C36A C41A C40A C39A 4(2) . . . . ?
