#------------------------------------------------------------------------------
#$Date: 2022-03-05 19:43:38 +0200 (Sat, 05 Mar 2022) $
#$Revision: 273453 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/65/1566568.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_1566568
loop_
_publ_author_name
'Dannenberg, Steven G.'
'Waterman, Rory'
_publ_section_title
;
 Cyclo-Tetrakis(μ-diphenylphosphido)-1,5-bis(tri-tert-butylphosphine)-Tetracopper
;
_journal_issue                   1
_journal_name_full               Molbank
_journal_page_first              M1334
_journal_paper_doi               10.3390/M1334
_journal_volume                  2022
_journal_year                    2022
_chemical_formula_moiety         'C72 H94 Cu4 P6, 2(C4 H8 O)'
_chemical_formula_sum            'C80 H110 Cu4 O2 P6'
_chemical_formula_weight         1543.65
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
FinalCif V95 by Daniel Kratzert, Freiburg 2021,
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2021-12-27 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.715(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.127(10)
_cell_length_b                   19.946(11)
_cell_length_c                   23.841(14)
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.3245
_cell_measurement_theta_min      2.3865
_cell_volume                     7840(8)
_computing_cell_refinement       'SAINT V8.37A'
_computing_data_collection
'Bruker BIS 2016.5.0.1/14-Jun-2016 && APEX3_2016.5-0'
_computing_data_reduction        'SAINT V8.37A'
_computing_molecular_graphics    'ShelXle (Hub̈schle 2011)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω''
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0881
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            90959
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_min         1.662
_diffrn_source_current           30.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.236
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.6
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3248
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: pentane'
_exptl_crystal_size_max          0.466
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.112
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         17898
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0332
_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)+(0.0417P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0839
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13043
_reflns_number_total             17898
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            s5.cif
_cod_data_source_block           SD421012621_0m
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1566568
_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_min   0.597
_shelx_estimated_absorpt_t_max   0.874
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 700'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.47668(2) 0.26984(2) 0.55917(2) 0.02378(6) Uani 1 1 d . . . . .
P1 P 0.37222(3) 0.19569(3) 0.52149(2) 0.02524(12) Uani 1 1 d . . . . .
Cu2 Cu 0.25640(2) 0.21696(2) 0.54363(2) 0.02962(7) Uani 1 1 d . . . . .
P2 P 0.13669(3) 0.21393(3) 0.56297(2) 0.02619(12) Uani 1 1 d . . . . .
Cu3 Cu 0.11181(2) 0.30851(2) 0.61092(2) 0.02298(6) Uani 1 1 d . . . . .
P3 P 0.18449(3) 0.38473(3) 0.57243(2) 0.02506(12) Uani 1 1 d . . . . .
Cu4 Cu 0.30843(2) 0.34125(2) 0.60166(2) 0.02641(7) Uani 1 1 d . . . . .
P4 P 0.43601(3) 0.30732(3) 0.63826(2) 0.02514(12) Uani 1 1 d . . . . .
P5 P 0.57266(3) 0.31178(3) 0.51903(2) 0.02407(11) Uani 1 1 d . . . . .
P6 P 0.05508(3) 0.32454(3) 0.68606(2) 0.02369(12) Uani 1 1 d . . . . .
C1 C 0.15934(13) 0.38505(10) 0.49233(9) 0.0287(5) Uani 1 1 d . . . . .
C2 C 0.08713(16) 0.35989(12) 0.45845(11) 0.0502(7) Uani 1 1 d . . . . .
H2 H 0.048399 0.342735 0.476694 0.060 Uiso 1 1 calc R U . . .
C3 C 0.0698(2) 0.35910(15) 0.39806(13) 0.0753(11) Uani 1 1 d . . . . .
H3 H 0.020304 0.340120 0.375588 0.090 Uiso 1 1 calc R U . . .
C4 C 0.1233(2) 0.38536(16) 0.37083(12) 0.0721(10) Uani 1 1 d . . . . .
H4 H 0.111103 0.384756 0.329514 0.087 Uiso 1 1 calc R U . . .
C5 C 0.1949(2) 0.41271(18) 0.40334(12) 0.0701(10) Uani 1 1 d . . . . .
H5 H 0.231631 0.432359 0.384602 0.084 Uiso 1 1 calc R U . . .
C6 C 0.21319(16) 0.41149(15) 0.46378(10) 0.0502(7) Uani 1 1 d . . . . .
H6 H 0.263599 0.429098 0.486057 0.060 Uiso 1 1 calc R U . . .
C7 C 0.48631(13) 0.37271(11) 0.68988(9) 0.0286(5) Uani 1 1 d . . . . .
C8 C 0.46087(14) 0.43938(11) 0.68138(10) 0.0357(5) Uani 1 1 d . . . . .
H8 H 0.417627 0.450643 0.648370 0.043 Uiso 1 1 calc R U . . .
C9 C 0.49709(16) 0.48940(13) 0.71983(11) 0.0491(7) Uani 1 1 d . . . . .
H9 H 0.478098 0.534246 0.713356 0.059 Uiso 1 1 calc R U . . .
C10 C 0.56077(17) 0.47430(14) 0.76760(11) 0.0536(7) Uani 1 1 d . . . . .
H10 H 0.585343 0.508534 0.794256 0.064 Uiso 1 1 calc R U . . .
C11 C 0.58859(16) 0.40907(14) 0.77642(11) 0.0483(7) Uani 1 1 d . . . . .
H11 H 0.633151 0.398619 0.808796 0.058 Uiso 1 1 calc R U . . .
C12 C 0.55155(14) 0.35864(12) 0.73806(9) 0.0365(5) Uani 1 1 d . . . . .
H12 H 0.570948 0.313932 0.744735 0.044 Uiso 1 1 calc R U . . .
C13 C 0.42851(12) 0.23988(10) 0.68930(8) 0.0256(4) Uani 1 1 d . . . . .
C14 C 0.45802(15) 0.17608(12) 0.68499(10) 0.0396(6) Uani 1 1 d . . . . .
H14 H 0.485407 0.166952 0.656101 0.048 Uiso 1 1 calc R U . . .
C15 C 0.44818(18) 0.12509(12) 0.72230(11) 0.0517(7) Uani 1 1 d . . . . .
H15 H 0.468313 0.081462 0.718367 0.062 Uiso 1 1 calc R U . . .
C16 C 0.40966(15) 0.13737(12) 0.76469(10) 0.0416(6) Uani 1 1 d . . . . .
H16 H 0.402561 0.102337 0.789849 0.050 Uiso 1 1 calc R U . . .
C17 C 0.38158(15) 0.20027(12) 0.77048(10) 0.0414(6) Uani 1 1 d . . . . .
H17 H 0.356017 0.209264 0.800411 0.050 Uiso 1 1 calc R U . . .
C18 C 0.39008(14) 0.25109(12) 0.73302(10) 0.0362(5) Uani 1 1 d . . . . .
H18 H 0.369330 0.294424 0.737208 0.043 Uiso 1 1 calc R U . . .
C19 C 0.40352(13) 0.11058(10) 0.54861(9) 0.0279(5) Uani 1 1 d . . . . .
C20 C 0.35040(15) 0.06794(12) 0.56585(10) 0.0416(6) Uani 1 1 d . . . . .
H20 H 0.295889 0.081651 0.561162 0.050 Uiso 1 1 calc R U . . .
C21 C 0.37548(17) 0.00562(13) 0.58982(12) 0.0542(7) Uani 1 1 d . . . . .
H21 H 0.338061 -0.022934 0.601184 0.065 Uiso 1 1 calc R U . . .
C22 C 0.45429(17) -0.01510(12) 0.59723(11) 0.0475(6) Uani 1 1 d . . . . .
H22 H 0.471278 -0.057849 0.613593 0.057 Uiso 1 1 calc R U . . .
C24 C 0.48249(14) 0.08865(12) 0.55665(11) 0.0401(6) Uani 1 1 d . . . . .
H24 H 0.520212 0.116914 0.545334 0.048 Uiso 1 1 calc R U . . .
C23 C 0.50803(16) 0.02621(12) 0.58090(11) 0.0472(6) Uani 1 1 d . . . . .
H23 H 0.562595 0.012347 0.586083 0.057 Uiso 1 1 calc R U . . .
C25 C 0.33940(12) 0.18512(10) 0.44149(9) 0.0263(4) Uani 1 1 d . . . . .
C26 C 0.36750(14) 0.13483(12) 0.41167(10) 0.0362(5) Uani 1 1 d . . . . .
H26 H 0.404755 0.102651 0.433034 0.043 Uiso 1 1 calc R U . . .
C27 C 0.34234(16) 0.13055(14) 0.35129(11) 0.0473(6) Uani 1 1 d . . . . .
H27 H 0.362478 0.095701 0.331884 0.057 Uiso 1 1 calc R U . . .
C28 C 0.28802(17) 0.17688(15) 0.31927(11) 0.0545(7) Uani 1 1 d . . . . .
H28 H 0.270771 0.174299 0.277951 0.065 Uiso 1 1 calc R U . . .
C29 C 0.25917(16) 0.22726(14) 0.34870(11) 0.0519(7) Uani 1 1 d . . . . .
H29 H 0.221864 0.259347 0.327243 0.062 Uiso 1 1 calc R U . . .
C30 C 0.28414(14) 0.23120(12) 0.40887(10) 0.0397(6) Uani 1 1 d . . . . .
H30 H 0.263400 0.265740 0.428219 0.048 Uiso 1 1 calc R U . . .
C31 C 0.14178(13) 0.13322(11) 0.60118(9) 0.0289(5) Uani 1 1 d . . . . .
C32 C 0.08658(14) 0.08139(11) 0.58334(11) 0.0410(6) Uani 1 1 d . . . . .
H32 H 0.043779 0.086281 0.548651 0.049 Uiso 1 1 calc R U . . .
C33 C 0.09286(17) 0.02242(14) 0.61537(13) 0.0599(8) Uani 1 1 d . . . . .
H33 H 0.054402 -0.012488 0.602646 0.072 Uiso 1 1 calc R U . . .
C34 C 0.15515(18) 0.01469(14) 0.66576(13) 0.0618(8) Uani 1 1 d . . . . .
H34 H 0.158816 -0.025191 0.688112 0.074 Uiso 1 1 calc R U . . .
C35 C 0.21159(16) 0.06441(14) 0.68353(11) 0.0525(7) Uani 1 1 d . . . . .
H35 H 0.255074 0.058579 0.717673 0.063 Uiso 1 1 calc R U . . .
C36 C 0.20521(14) 0.12341(12) 0.65156(10) 0.0386(6) Uani 1 1 d . . . . .
H36 H 0.244620 0.157650 0.664161 0.046 Uiso 1 1 calc R U . . .
C37 C 0.05426(13) 0.19980(10) 0.49630(9) 0.0293(5) Uani 1 1 d . . . . .
C38 C 0.06870(16) 0.18048(13) 0.44378(10) 0.0462(6) Uani 1 1 d . . . . .
H38 H 0.122899 0.174225 0.441860 0.055 Uiso 1 1 calc R U . . .
C39 C 0.0049(2) 0.17026(15) 0.39422(12) 0.0629(8) Uani 1 1 d . . . . .
H39 H 0.015854 0.156842 0.358863 0.075 Uiso 1 1 calc R U . . .
C40 C -0.07288(19) 0.17935(15) 0.39607(12) 0.0609(8) Uani 1 1 d . . . . .
H40 H -0.116196 0.171952 0.362107 0.073 Uiso 1 1 calc R U . . .
C41 C -0.08907(17) 0.19910(16) 0.44661(13) 0.0615(8) Uani 1 1 d . . . . .
H41 H -0.143531 0.205637 0.447837 0.074 Uiso 1 1 calc R U . . .
C42 C -0.02537(15) 0.20961(13) 0.49636(11) 0.0453(6) Uani 1 1 d . . . . .
H42 H -0.037103 0.223893 0.531209 0.054 Uiso 1 1 calc R U . . .
C43 C -0.01679(13) 0.25537(11) 0.69714(9) 0.0325(5) Uani 1 1 d . . . . .
C44 C -0.09591(14) 0.25901(14) 0.64811(11) 0.0471(6) Uani 1 1 d . . . . .
H44A H -0.128277 0.218705 0.648978 0.071 Uiso 1 1 calc R U . . .
H44B H -0.083344 0.261899 0.610451 0.071 Uiso 1 1 calc R U . . .
H44C H -0.126682 0.298765 0.653558 0.071 Uiso 1 1 calc R U . . .
C45 C 0.02037(16) 0.18658(11) 0.68969(11) 0.0451(6) Uani 1 1 d . . . . .
H45A H -0.018554 0.151044 0.691141 0.068 Uiso 1 1 calc R U . . .
H45B H 0.070129 0.179882 0.721148 0.068 Uiso 1 1 calc R U . . .
H45C H 0.033135 0.185107 0.652045 0.068 Uiso 1 1 calc R U . . .
C46 C -0.03793(16) 0.25635(14) 0.75616(11) 0.0481(7) Uani 1 1 d . . . . .
H46A H -0.076794 0.220498 0.756826 0.072 Uiso 1 1 calc R U . . .
H46B H -0.061926 0.299763 0.761243 0.072 Uiso 1 1 calc R U . . .
H46C H 0.011517 0.249408 0.787840 0.072 Uiso 1 1 calc R U . . .
C47 C 0.14075(14) 0.33258(11) 0.75604(9) 0.0333(5) Uani 1 1 d . . . . .
C48 C 0.17500(15) 0.26231(13) 0.77613(10) 0.0460(6) Uani 1 1 d . . . . .
H48A H 0.225344 0.266903 0.807436 0.069 Uiso 1 1 calc R U . . .
H48B H 0.186134 0.238402 0.743220 0.069 Uiso 1 1 calc R U . . .
H48C H 0.135247 0.237056 0.790469 0.069 Uiso 1 1 calc R U . . .
C49 C 0.11880(16) 0.36714(14) 0.80785(10) 0.0486(7) Uani 1 1 d . . . . .
H49A H 0.165798 0.365999 0.842141 0.073 Uiso 1 1 calc R U . . .
H49B H 0.073282 0.343488 0.816529 0.073 Uiso 1 1 calc R U . . .
H49C H 0.103404 0.413816 0.797695 0.073 Uiso 1 1 calc R U . . .
C50 C 0.21079(14) 0.37093(13) 0.74195(10) 0.0435(6) Uani 1 1 d . . . . .
H50A H 0.257427 0.371889 0.776496 0.065 Uiso 1 1 calc R U . . .
H50B H 0.193495 0.416907 0.730402 0.065 Uiso 1 1 calc R U . . .
H50C H 0.226162 0.348481 0.709958 0.065 Uiso 1 1 calc R U . . .
C51 C -0.04943(14) 0.40824(13) 0.60640(10) 0.0440(6) Uani 1 1 d . . . . .
H51A H -0.076697 0.451578 0.596646 0.066 Uiso 1 1 calc R U . . .
H51B H -0.089756 0.372173 0.597403 0.066 Uiso 1 1 calc R U . . .
H51C H -0.010268 0.402036 0.583543 0.066 Uiso 1 1 calc R U . . .
C52 C -0.00447(13) 0.40658(11) 0.67225(9) 0.0325(5) Uani 1 1 d . . . . .
C53 C 0.05444(15) 0.46625(11) 0.68114(11) 0.0423(6) Uani 1 1 d . . . . .
H53A H 0.024462 0.507023 0.665507 0.064 Uiso 1 1 calc R U . . .
H53B H 0.096010 0.457612 0.660751 0.064 Uiso 1 1 calc R U . . .
H53C H 0.080408 0.472146 0.722843 0.064 Uiso 1 1 calc R U . . .
C54 C -0.06437(16) 0.41942(13) 0.70909(11) 0.0491(7) Uani 1 1 d . . . . .
H54A H -0.090280 0.463211 0.698894 0.074 Uiso 1 1 calc R U . . .
H54B H -0.034978 0.418936 0.750534 0.074 Uiso 1 1 calc R U . . .
H54C H -0.105916 0.384290 0.701247 0.074 Uiso 1 1 calc R U . . .
C55 C 0.51500(15) 0.36827(12) 0.45736(10) 0.0387(6) Uani 1 1 d . . . . .
C56 C 0.47415(17) 0.32659(15) 0.40328(10) 0.0544(7) Uani 1 1 d . . . . .
H56A H 0.434257 0.354319 0.375759 0.082 Uiso 1 1 calc R U . . .
H56B H 0.446824 0.287922 0.414872 0.082 Uiso 1 1 calc R U . . .
H56C H 0.515287 0.310911 0.384669 0.082 Uiso 1 1 calc R U . . .
C57 C 0.56481(18) 0.42434(13) 0.43858(12) 0.0571(8) Uani 1 1 d . . . . .
H57A H 0.529145 0.451174 0.407604 0.086 Uiso 1 1 calc R U . . .
H57B H 0.607876 0.404269 0.424138 0.086 Uiso 1 1 calc R U . . .
H57C H 0.589010 0.453160 0.472065 0.086 Uiso 1 1 calc R U . . .
C58 C 0.44441(16) 0.39929(14) 0.47789(12) 0.0540(7) Uani 1 1 d . . . . .
H58A H 0.411472 0.427810 0.446955 0.081 Uiso 1 1 calc R U . . .
H58B H 0.466575 0.426302 0.512924 0.081 Uiso 1 1 calc R U . . .
H58C H 0.410585 0.363357 0.486753 0.081 Uiso 1 1 calc R U . . .
C59 C 0.64799(14) 0.36382(13) 0.57568(10) 0.0403(6) Uani 1 1 d . . . . .
C60 C 0.72460(16) 0.38731(16) 0.55895(13) 0.0624(8) Uani 1 1 d . . . . .
H60A H 0.757216 0.415973 0.589906 0.094 Uiso 1 1 calc R U . . .
H60B H 0.708582 0.412677 0.522416 0.094 Uiso 1 1 calc R U . . .
H60C H 0.756635 0.348179 0.553895 0.094 Uiso 1 1 calc R U . . .
C61 C 0.60367(17) 0.42593(13) 0.59012(11) 0.0523(7) Uani 1 1 d . . . . .
H61A H 0.639521 0.450059 0.622932 0.078 Uiso 1 1 calc R U . . .
H61B H 0.554636 0.411777 0.600567 0.078 Uiso 1 1 calc R U . . .
H61C H 0.588648 0.455487 0.556046 0.078 Uiso 1 1 calc R U . . .
C62 C 0.67404(16) 0.32333(15) 0.63280(11) 0.0556(7) Uani 1 1 d . . . . .
H62A H 0.703856 0.352573 0.664409 0.083 Uiso 1 1 calc R U . . .
H62B H 0.708997 0.286101 0.627988 0.083 Uiso 1 1 calc R U . . .
H62C H 0.625813 0.305585 0.642314 0.083 Uiso 1 1 calc R U . . .
C63 C 0.63159(14) 0.24717(12) 0.48791(11) 0.0399(6) Uani 1 1 d . . . . .
C64 C 0.57243(17) 0.19464(12) 0.45345(12) 0.0496(7) Uani 1 1 d . . . . .
H64A H 0.602831 0.155287 0.446562 0.074 Uiso 1 1 calc R U . . .
H64B H 0.542078 0.213720 0.416013 0.074 Uiso 1 1 calc R U . . .
H64C H 0.534563 0.181316 0.475737 0.074 Uiso 1 1 calc R U . . .
C65 C 0.68026(17) 0.27529(15) 0.44692(13) 0.0596(8) Uani 1 1 d . . . . .
H65A H 0.707339 0.238344 0.432601 0.089 Uiso 1 1 calc R U . . .
H65B H 0.720994 0.307188 0.468412 0.089 Uiso 1 1 calc R U . . .
H65C H 0.643207 0.298102 0.413851 0.089 Uiso 1 1 calc R U . . .
C66 C 0.68887(18) 0.20997(15) 0.53785(14) 0.0691(9) Uani 1 1 d . . . . .
H66A H 0.709922 0.170127 0.522794 0.104 Uiso 1 1 calc R U . . .
H66B H 0.659654 0.196323 0.566089 0.104 Uiso 1 1 calc R U . . .
H66C H 0.734070 0.239407 0.556943 0.104 Uiso 1 1 calc R U . . .
C67 C 0.13822(15) 0.52075(12) 0.55079(11) 0.0411(6) Uani 1 1 d . . . . .
H67 H 0.099431 0.504951 0.516904 0.049 Uiso 1 1 calc R U . . .
C68 C 0.14224(19) 0.58872(13) 0.56371(13) 0.0555(8) Uani 1 1 d . . . . .
H68 H 0.106478 0.618899 0.538344 0.067 Uiso 1 1 calc R U . . .
C69 C 0.19737(19) 0.61304(13) 0.61279(13) 0.0551(8) Uani 1 1 d . . . . .
H69 H 0.199712 0.659634 0.621350 0.066 Uiso 1 1 calc R U . . .
C70 C 0.24880(17) 0.56916(13) 0.64913(12) 0.0498(7) Uani 1 1 d . . . . .
H70 H 0.286900 0.585516 0.683121 0.060 Uiso 1 1 calc R U . . .
C71 C 0.24576(14) 0.50147(12) 0.63682(10) 0.0384(6) Uani 1 1 d . . . . .
H71 H 0.281827 0.471858 0.662600 0.046 Uiso 1 1 calc R U . . .
C72 C 0.19033(13) 0.47548(11) 0.58688(9) 0.0299(5) Uani 1 1 d . . . . .
O1_2 O 0.80815(15) 0.07615(12) 0.60201(11) 0.0871(7) Uani 1 1 d . . . . .
C1_2 C 0.7631(3) 0.0165(2) 0.58681(19) 0.1014(13) Uani 1 1 d . . . . .
H1A_2 H 0.711110 0.025612 0.557323 0.122 Uiso 1 1 calc R U . . .
H1B_2 H 0.751229 -0.003776 0.621529 0.122 Uiso 1 1 calc R U . . .
C2_2 C 0.8132(3) -0.0278(2) 0.56334(17) 0.1078(15) Uani 1 1 d . . . . .
H2A_2 H 0.780075 -0.061735 0.537014 0.129 Uiso 1 1 calc R U . . .
H2B_2 H 0.854141 -0.050907 0.594774 0.129 Uiso 1 1 calc R U . . .
C3_2 C 0.8525(3) 0.0202(3) 0.5305(2) 0.1157(16) Uani 1 1 d . . . . .
H3A_2 H 0.905576 0.003121 0.527536 0.139 Uiso 1 1 calc R U . . .
H3B_2 H 0.817166 0.029154 0.490885 0.139 Uiso 1 1 calc R U . . .
C4_2 C 0.8622(2) 0.08039(18) 0.56783(17) 0.0853(11) Uani 1 1 d . . . . .
H4A_2 H 0.918488 0.083099 0.593019 0.102 Uiso 1 1 calc R U . . .
H4B_2 H 0.850929 0.121223 0.543353 0.102 Uiso 1 1 calc R U . . .
O1_3 O 0.6667(2) 0.0539(2) 0.72211(16) 0.1452(13) Uani 1 1 d . . . . .
C1_3 C 0.6746(3) 0.1229(3) 0.7052(2) 0.1291(18) Uani 1 1 d . . . . .
H1A_3 H 0.654036 0.127750 0.662448 0.155 Uiso 1 1 calc R U . . .
H1B_3 H 0.642959 0.152865 0.723871 0.155 Uiso 1 1 calc R U . . .
C2_3 C 0.7579(3) 0.1397(3) 0.7237(2) 0.1225(18) Uani 1 1 d . . . . .
H2A_3 H 0.765318 0.187154 0.736304 0.147 Uiso 1 1 calc R U . . .
H2B_3 H 0.784285 0.132409 0.692055 0.147 Uiso 1 1 calc R U . . .
C3_3 C 0.7922(2) 0.0934(3) 0.7739(2) 0.1087(16) Uani 1 1 d . . . . .
H3A_3 H 0.849467 0.082268 0.776826 0.130 Uiso 1 1 calc R U . . .
H3B_3 H 0.788781 0.113532 0.811145 0.130 Uiso 1 1 calc R U . . .
C4_3 C 0.7402(2) 0.0334(2) 0.75960(17) 0.0931(12) Uani 1 1 d . . . . .
H4A_3 H 0.766206 -0.000741 0.740453 0.112 Uiso 1 1 calc R U . . .
H4B_3 H 0.731343 0.013663 0.795469 0.112 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 0.0033 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'
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
P5 Cu1 P4 129.66(3) . . ?
P5 Cu1 P1 130.14(4) . . ?
P4 Cu1 P1 98.75(4) . . ?
C19 P1 C25 103.60(9) . . ?
C19 P1 Cu2 106.58(7) . . ?
C25 P1 Cu2 102.99(7) . . ?
C19 P1 Cu1 109.42(8) . . ?
C25 P1 Cu1 117.51(6) . . ?
Cu2 P1 Cu1 115.59(4) . . ?
P2 Cu2 P1 167.32(3) . . ?
P2 Cu2 Cu4 96.16(2) . . ?
P1 Cu2 Cu4 95.68(3) . . ?
C37 P2 C31 102.48(10) . . ?
C37 P2 Cu2 111.13(8) . . ?
C31 P2 Cu2 101.77(7) . . ?
C37 P2 Cu3 110.63(7) . . ?
C31 P2 Cu3 117.44(8) . . ?
Cu2 P2 Cu3 112.70(3) . . ?
P6 Cu3 P2 132.84(3) . . ?
P6 Cu3 P3 127.65(3) . . ?
P2 Cu3 P3 98.62(4) . . ?
C72 P3 C1 100.15(10) . . ?
C72 P3 Cu4 109.04(8) . . ?
C1 P3 Cu4 105.18(7) . . ?
C72 P3 Cu3 125.56(7) . . ?
C1 P3 Cu3 114.54(7) . . ?
Cu4 P3 Cu3 100.98(4) . . ?
P3 Cu4 P4 173.43(2) . . ?
P3 Cu4 Cu2 92.32(3) . . ?
P4 Cu4 Cu2 94.02(3) . . ?
C7 P4 C13 100.35(10) . . ?
C7 P4 Cu4 106.18(8) . . ?
C13 P4 Cu4 104.14(7) . . ?
C7 P4 Cu1 125.93(7) . . ?
C13 P4 Cu1 113.23(8) . . ?
Cu4 P4 Cu1 105.06(4) . . ?
C55 P5 C59 109.61(12) . . ?
C55 P5 C63 108.56(12) . . ?
C59 P5 C63 108.43(11) . . ?
C55 P5 Cu1 105.07(8) . . ?
C59 P5 Cu1 109.29(8) . . ?
C63 P5 Cu1 115.75(8) . . ?
C47 P6 C52 109.11(10) . . ?
C47 P6 C43 108.12(10) . . ?
C52 P6 C43 107.94(11) . . ?
C47 P6 Cu3 107.97(8) . . ?
C52 P6 Cu3 107.83(7) . . ?
C43 P6 Cu3 115.73(7) . . ?
C2 C1 C6 117.5(2) . . ?
C2 C1 P3 121.90(18) . . ?
C6 C1 P3 120.65(18) . . ?
C1 C2 C3 121.2(3) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C1 121.4(3) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 H6 119.3 . . ?
C12 C7 C8 117.3(2) . . ?
C12 C7 P4 122.22(17) . . ?
C8 C7 P4 120.45(17) . . ?
C9 C8 C7 121.6(2) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C10 C9 C8 120.1(2) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 119.6(2) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C12 120.2(2) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 121.1(2) . . ?
C11 C12 H12 119.5 . . ?
C7 C12 H12 119.5 . . ?
C14 C13 C18 117.4(2) . . ?
C14 C13 P4 122.04(16) . . ?
C18 C13 P4 120.57(16) . . ?
C13 C14 C15 121.0(2) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C16 C15 C14 120.4(2) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 119.5(2) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 120.4(2) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 121.2(2) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
C24 C19 C20 117.4(2) . . ?
C24 C19 P1 121.32(16) . . ?
C20 C19 P1 121.13(17) . . ?
C19 C20 C21 121.1(2) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C22 C21 C20 120.4(2) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C21 119.6(2) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C19 C24 C23 121.7(2) . . ?
C19 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C22 C23 C24 119.8(2) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C26 C25 C30 117.8(2) . . ?
C26 C25 P1 124.05(17) . . ?
C30 C25 P1 118.09(17) . . ?
C25 C26 C27 121.5(2) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C28 C27 C26 120.3(2) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 118.8(2) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 H28 120.6 . . ?
C30 C29 C28 120.8(2) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C25 120.9(2) . . ?
C29 C30 H30 119.6 . . ?
C25 C30 H30 119.6 . . ?
C32 C31 C36 117.7(2) . . ?
C32 C31 P2 124.26(17) . . ?
C36 C31 P2 117.99(17) . . ?
C31 C32 C33 121.1(2) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C34 C33 C32 119.9(3) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C35 C34 C33 120.1(2) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 120.0(2) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 121.1(2) . . ?
C35 C36 H36 119.4 . . ?
C31 C36 H36 119.4 . . ?
C42 C37 C38 117.1(2) . . ?
C42 C37 P2 120.37(17) . . ?
C38 C37 P2 122.47(18) . . ?
C39 C38 C37 121.0(2) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C40 C39 C38 120.3(3) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 120.2(3) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C40 C41 C42 119.7(3) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C37 C42 C41 121.7(2) . . ?
C37 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
C44 C43 C45 105.1(2) . . ?
C44 C43 C46 108.48(19) . . ?
C45 C43 C46 108.77(19) . . ?
C44 C43 P6 109.22(16) . . ?
C45 C43 P6 108.93(15) . . ?
C46 C43 P6 115.77(16) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C50 C47 C48 105.5(2) . . ?
C50 C47 C49 109.0(2) . . ?
C48 C47 C49 108.10(19) . . ?
C50 C47 P6 108.19(15) . . ?
C48 C47 P6 109.43(16) . . ?
C49 C47 P6 116.11(17) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C54 107.81(19) . . ?
C53 C52 C51 104.51(18) . . ?
C54 C52 C51 110.39(19) . . ?
C53 C52 P6 109.86(15) . . ?
C54 C52 P6 116.81(16) . . ?
C51 C52 P6 106.77(15) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C57 108.1(2) . . ?
C56 C55 C58 105.3(2) . . ?
C57 C55 C58 110.0(2) . . ?
C56 C55 P5 110.58(17) . . ?
C57 C55 P5 116.17(18) . . ?
C58 C55 P5 106.16(16) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C61 C59 C62 105.4(2) . . ?
C61 C59 C60 108.6(2) . . ?
C62 C59 C60 108.9(2) . . ?
C61 C59 P5 108.48(17) . . ?
C62 C59 P5 108.63(17) . . ?
C60 C59 P5 116.25(17) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C66 C63 C64 106.2(2) . . ?
C66 C63 C65 109.1(2) . . ?
C64 C63 C65 107.4(2) . . ?
C66 C63 P5 108.87(19) . . ?
C64 C63 P5 109.14(16) . . ?
C65 C63 P5 115.61(18) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C72 120.8(3) . . ?
C68 C67 H67 119.6 . . ?
C72 C67 H67 119.6 . . ?
C69 C68 C67 120.9(3) . . ?
C69 C68 H68 119.5 . . ?
C67 C68 H68 119.5 . . ?
C70 C69 C68 119.2(2) . . ?
C70 C69 H69 120.4 . . ?
C68 C69 H69 120.4 . . ?
C69 C70 C71 120.6(3) . . ?
C69 C70 H70 119.7 . . ?
C71 C70 H70 119.7 . . ?
C70 C71 C72 121.3(2) . . ?
C70 C71 H71 119.4 . . ?
C72 C71 H71 119.4 . . ?
C67 C72 C71 117.2(2) . . ?
C67 C72 P3 121.96(18) . . ?
C71 C72 P3 120.75(17) . . ?
C4_2 O1_2 C1_2 107.8(3) . . ?
O1_2 C1_2 C2_2 105.9(3) . . ?
O1_2 C1_2 H1A_2 110.6 . . ?
C2_2 C1_2 H1A_2 110.6 . . ?
O1_2 C1_2 H1B_2 110.6 . . ?
C2_2 C1_2 H1B_2 110.6 . . ?
H1A_2 C1_2 H1B_2 108.7 . . ?
C1_2 C2_2 C3_2 102.0(3) . . ?
C1_2 C2_2 H2A_2 111.4 . . ?
C3_2 C2_2 H2A_2 111.4 . . ?
C1_2 C2_2 H2B_2 111.4 . . ?
C3_2 C2_2 H2B_2 111.4 . . ?
H2A_2 C2_2 H2B_2 109.2 . . ?
C4_2 C3_2 C2_2 101.3(3) . . ?
C4_2 C3_2 H3A_2 111.5 . . ?
C2_2 C3_2 H3A_2 111.5 . . ?
C4_2 C3_2 H3B_2 111.5 . . ?
C2_2 C3_2 H3B_2 111.5 . . ?
H3A_2 C3_2 H3B_2 109.3 . . ?
O1_2 C4_2 C3_2 108.7(3) . . ?
O1_2 C4_2 H4A_2 110.0 . . ?
C3_2 C4_2 H4A_2 110.0 . . ?
O1_2 C4_2 H4B_2 110.0 . . ?
C3_2 C4_2 H4B_2 110.0 . . ?
H4A_2 C4_2 H4B_2 108.3 . . ?
C4_3 O1_3 C1_3 108.7(3) . . ?
C2_3 C1_3 O1_3 107.5(4) . . ?
C2_3 C1_3 H1A_3 110.2 . . ?
O1_3 C1_3 H1A_3 110.2 . . ?
C2_3 C1_3 H1B_3 110.2 . . ?
O1_3 C1_3 H1B_3 110.2 . . ?
H1A_3 C1_3 H1B_3 108.5 . . ?
C1_3 C2_3 C3_3 104.2(4) . . ?
C1_3 C2_3 H2A_3 110.9 . . ?
C3_3 C2_3 H2A_3 110.9 . . ?
C1_3 C2_3 H2B_3 110.9 . . ?
C3_3 C2_3 H2B_3 110.9 . . ?
H2A_3 C2_3 H2B_3 108.9 . . ?
C4_3 C3_3 C2_3 103.5(3) . . ?
C4_3 C3_3 H3A_3 111.1 . . ?
C2_3 C3_3 H3A_3 111.1 . . ?
C4_3 C3_3 H3B_3 111.1 . . ?
C2_3 C3_3 H3B_3 111.1 . . ?
H3A_3 C3_3 H3B_3 109.0 . . ?
O1_3 C4_3 C3_3 107.1(4) . . ?
O1_3 C4_3 H4A_3 110.3 . . ?
C3_3 C4_3 H4A_3 110.3 . . ?
O1_3 C4_3 H4B_3 110.3 . . ?
C3_3 C4_3 H4B_3 110.3 . . ?
H4A_3 C4_3 H4B_3 108.5 . . ?
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 P5 2.2738(10) . ?
Cu1 P4 2.3046(11) . ?
Cu1 P1 2.3076(10) . ?
P1 C19 1.844(2) . ?
P1 C25 1.848(2) . ?
P1 Cu2 2.2272(12) . ?
Cu2 P2 2.2209(13) . ?
Cu2 Cu4 2.8612(13) . ?
P2 C37 1.839(2) . ?
P2 C31 1.840(2) . ?
P2 Cu3 2.3047(11) . ?
Cu3 P6 2.2799(11) . ?
Cu3 P3 2.3068(10) . ?
P3 C72 1.840(2) . ?
P3 C1 1.840(2) . ?
P3 Cu4 2.2232(12) . ?
Cu4 P4 2.2273(12) . ?
P4 C7 1.839(2) . ?
P4 C13 1.842(2) . ?
P5 C55 1.903(2) . ?
P5 C59 1.903(2) . ?
P5 C63 1.907(2) . ?
P6 C47 1.907(2) . ?
P6 C52 1.909(2) . ?
P6 C43 1.914(2) . ?
C1 C2 1.376(3) . ?
C1 C6 1.390(3) . ?
C2 C3 1.389(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.363(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.397(3) . ?
C7 C8 1.397(3) . ?
C8 C9 1.383(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.383(3) . ?
C13 C18 1.393(3) . ?
C14 C15 1.391(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.370(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.364(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.384(3) . ?
C19 C20 1.387(3) . ?
C20 C21 1.387(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.377(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.368(3) . ?
C22 H22 0.9500 . ?
C24 C23 1.393(3) . ?
C24 H24 0.9500 . ?
C23 H23 0.9500 . ?
C25 C26 1.389(3) . ?
C25 C30 1.395(3) . ?
C26 C27 1.389(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.388(3) . ?
C31 C36 1.398(3) . ?
C32 C33 1.391(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.369(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.378(3) . ?
C37 C38 1.395(3) . ?
C38 C39 1.390(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.357(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.366(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.393(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.533(3) . ?
C43 C45 1.543(3) . ?
C43 C46 1.545(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C50 1.535(3) . ?
C47 C48 1.544(3) . ?
C47 C49 1.547(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.550(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.537(3) . ?
C52 C54 1.542(3) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.534(3) . ?
C55 C57 1.545(3) . ?
C55 C58 1.550(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C61 1.540(4) . ?
C59 C62 1.542(4) . ?
C59 C60 1.544(3) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C66 1.516(4) . ?
C63 C64 1.532(3) . ?
C63 C65 1.551(3) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.388(3) . ?
C67 C72 1.392(3) . ?
C67 H67 0.9500 . ?
C68 C69 1.378(4) . ?
C68 H68 0.9500 . ?
C69 C70 1.371(4) . ?
C69 H69 0.9500 . ?
C70 C71 1.380(3) . ?
C70 H70 0.9500 . ?
C71 C72 1.406(3) . ?
C71 H71 0.9500 . ?
O1_2 C4_2 1.391(4) . ?
O1_2 C1_2 1.412(4) . ?
C1_2 C2_2 1.447(5) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1B_2 0.9900 . ?
C2_2 C3_2 1.507(5) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2B_2 0.9900 . ?
C3_2 C4_2 1.478(5) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4B_2 0.9900 . ?
O1_3 C4_3 1.394(5) . ?
O1_3 C1_3 1.450(5) . ?
C1_3 C2_3 1.415(6) . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1B_3 0.9900 . ?
C2_3 C3_3 1.501(6) . ?
C2_3 H2A_3 0.9900 . ?
C2_3 H2B_3 0.9900 . ?
C3_3 C4_3 1.474(5) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3B_3 0.9900 . ?
C4_3 H4A_3 0.9900 . ?
C4_3 H4B_3 0.9900 . ?
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
C72 P3 C1 C2 -116.3(2) . . . . ?
Cu4 P3 C1 C2 130.63(19) . . . . ?
Cu3 P3 C1 C2 20.7(2) . . . . ?
C72 P3 C1 C6 63.3(2) . . . . ?
Cu4 P3 C1 C6 -49.8(2) . . . . ?
Cu3 P3 C1 C6 -159.74(17) . . . . ?
C6 C1 C2 C3 1.9(4) . . . . ?
P3 C1 C2 C3 -178.5(2) . . . . ?
C1 C2 C3 C4 -2.1(4) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C3 C4 C5 C6 2.0(5) . . . . ?
C4 C5 C6 C1 -2.1(4) . . . . ?
C2 C1 C6 C5 0.2(4) . . . . ?
P3 C1 C6 C5 -179.4(2) . . . . ?
C13 P4 C7 C12 43.63(19) . . . . ?
Cu4 P4 C7 C12 151.78(16) . . . . ?
Cu1 P4 C7 C12 -85.23(19) . . . . ?
C13 P4 C7 C8 -137.51(18) . . . . ?
Cu4 P4 C7 C8 -29.36(19) . . . . ?
Cu1 P4 C7 C8 93.63(18) . . . . ?
C12 C7 C8 C9 -1.8(3) . . . . ?
P4 C7 C8 C9 179.34(18) . . . . ?
C7 C8 C9 C10 0.9(4) . . . . ?
C8 C9 C10 C11 0.6(4) . . . . ?
C9 C10 C11 C12 -1.3(4) . . . . ?
C10 C11 C12 C7 0.5(4) . . . . ?
C8 C7 C12 C11 1.0(3) . . . . ?
P4 C7 C12 C11 179.94(18) . . . . ?
C7 P4 C13 C14 -126.20(19) . . . . ?
Cu4 P4 C13 C14 124.04(18) . . . . ?
Cu1 P4 C13 C14 10.5(2) . . . . ?
C7 P4 C13 C18 55.87(19) . . . . ?
Cu4 P4 C13 C18 -53.89(18) . . . . ?
Cu1 P4 C13 C18 -167.45(15) . . . . ?
C18 C13 C14 C15 1.1(3) . . . . ?
P4 C13 C14 C15 -176.87(19) . . . . ?
C13 C14 C15 C16 -0.7(4) . . . . ?
C14 C15 C16 C17 -0.6(4) . . . . ?
C15 C16 C17 C18 1.5(4) . . . . ?
C16 C17 C18 C13 -1.1(4) . . . . ?
C14 C13 C18 C17 -0.2(3) . . . . ?
P4 C13 C18 C17 177.81(18) . . . . ?
C25 P1 C19 C24 89.81(19) . . . . ?
Cu2 P1 C19 C24 -161.93(17) . . . . ?
Cu1 P1 C19 C24 -36.3(2) . . . . ?
C25 P1 C19 C20 -95.08(19) . . . . ?
Cu2 P1 C19 C20 13.18(19) . . . . ?
Cu1 P1 C19 C20 138.83(17) . . . . ?
C24 C19 C20 C21 -0.4(4) . . . . ?
P1 C19 C20 C21 -175.7(2) . . . . ?
C19 C20 C21 C22 0.3(4) . . . . ?
C20 C21 C22 C23 0.1(4) . . . . ?
C20 C19 C24 C23 0.2(4) . . . . ?
P1 C19 C24 C23 175.48(19) . . . . ?
C21 C22 C23 C24 -0.3(4) . . . . ?
C19 C24 C23 C22 0.2(4) . . . . ?
C19 P1 C25 C26 -25.8(2) . . . . ?
Cu2 P1 C25 C26 -136.69(17) . . . . ?
Cu1 P1 C25 C26 95.00(18) . . . . ?
C19 P1 C25 C30 155.50(17) . . . . ?
Cu2 P1 C25 C30 44.58(17) . . . . ?
Cu1 P1 C25 C30 -83.74(18) . . . . ?
C30 C25 C26 C27 0.6(3) . . . . ?
P1 C25 C26 C27 -178.13(18) . . . . ?
C25 C26 C27 C28 -0.1(4) . . . . ?
C26 C27 C28 C29 -0.3(4) . . . . ?
C27 C28 C29 C30 0.0(4) . . . . ?
C28 C29 C30 C25 0.6(4) . . . . ?
C26 C25 C30 C29 -0.8(3) . . . . ?
P1 C25 C30 C29 177.97(19) . . . . ?
C37 P2 C31 C32 -7.3(2) . . . . ?
Cu2 P2 C31 C32 -122.31(19) . . . . ?
Cu3 P2 C31 C32 114.17(19) . . . . ?
C37 P2 C31 C36 172.90(17) . . . . ?
Cu2 P2 C31 C36 57.86(18) . . . . ?
Cu3 P2 C31 C36 -65.67(18) . . . . ?
C36 C31 C32 C33 1.7(4) . . . . ?
P2 C31 C32 C33 -178.1(2) . . . . ?
C31 C32 C33 C34 -0.3(4) . . . . ?
C32 C33 C34 C35 -1.3(5) . . . . ?
C33 C34 C35 C36 1.5(4) . . . . ?
C34 C35 C36 C31 0.0(4) . . . . ?
C32 C31 C36 C35 -1.6(3) . . . . ?
P2 C31 C36 C35 178.24(19) . . . . ?
C31 P2 C37 C42 85.1(2) . . . . ?
Cu2 P2 C37 C42 -166.84(17) . . . . ?
Cu3 P2 C37 C42 -40.9(2) . . . . ?
C31 P2 C37 C38 -96.3(2) . . . . ?
Cu2 P2 C37 C38 11.7(2) . . . . ?
Cu3 P2 C37 C38 137.69(18) . . . . ?
C42 C37 C38 C39 -1.4(4) . . . . ?
P2 C37 C38 C39 -180.0(2) . . . . ?
C37 C38 C39 C40 0.4(4) . . . . ?
C38 C39 C40 C41 0.5(5) . . . . ?
C39 C40 C41 C42 -0.3(5) . . . . ?
C38 C37 C42 C41 1.6(4) . . . . ?
P2 C37 C42 C41 -179.8(2) . . . . ?
C40 C41 C42 C37 -0.8(4) . . . . ?
C72 C67 C68 C69 -0.6(4) . . . . ?
C67 C68 C69 C70 0.1(4) . . . . ?
C68 C69 C70 C71 0.2(4) . . . . ?
C69 C70 C71 C72 0.1(4) . . . . ?
C68 C67 C72 C71 0.8(3) . . . . ?
C68 C67 C72 P3 177.95(18) . . . . ?
C70 C71 C72 C67 -0.6(3) . . . . ?
C70 C71 C72 P3 -177.78(17) . . . . ?
C1 P3 C72 C67 36.9(2) . . . . ?
Cu4 P3 C72 C67 146.96(17) . . . . ?
Cu3 P3 C72 C67 -93.40(19) . . . . ?
C1 P3 C72 C71 -146.10(18) . . . . ?
Cu4 P3 C72 C71 -36.03(19) . . . . ?
Cu3 P3 C72 C71 83.60(19) . . . . ?
C4_2 O1_2 C1_2 C2_2 24.8(4) . . . . ?
O1_2 C1_2 C2_2 C3_2 -37.1(4) . . . . ?
C1_2 C2_2 C3_2 C4_2 34.6(4) . . . . ?
C1_2 O1_2 C4_2 C3_2 -1.5(5) . . . . ?
C2_2 C3_2 C4_2 O1_2 -20.9(5) . . . . ?
C4_3 O1_3 C1_3 C2_3 11.2(6) . . . . ?
O1_3 C1_3 C2_3 C3_3 -25.5(5) . . . . ?
C1_3 C2_3 C3_3 C4_3 30.0(5) . . . . ?
C1_3 O1_3 C4_3 C3_3 8.5(5) . . . . ?
C2_3 C3_3 C4_3 O1_3 -23.6(5) . . . . ?
