#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:27:12 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224262 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/12/7701231.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_7701231
loop_
_publ_author_name
'Stein, Timo'
'Hoffmann, Frank'
'Fröba, Michael'
_publ_section_title
;
 A new set of metal-organic frameworks synthesised from
 diisophthalate-based, 2'-phosphorus-substituted m-terphenyl linker
 molecules.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15127
_journal_page_last               15135
_journal_paper_doi               10.1039/c9dt03044a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety
'(C204 H114 Cu12 O54 P6), 10(O), 2(O), 0.53(O), 0.47(Cl -), 0.47(C2 H8 N +)'
_chemical_formula_sum            'C204.94 H117.76 Cl0.47 Cu12 N0.47 O66.53 P6'
_chemical_formula_weight         4615.80
_chemical_name_common            UHM-63
_space_group_crystal_system      orthorhombic
_space_group_IT_number           71
_space_group_name_Hall           '-I 2 2'
_space_group_name_H-M_alt        'I m m m'
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-07-24 deposited with the CCDC.    2019-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.6420(4)
_cell_length_b                   25.2812(4)
_cell_length_c                   33.3107(6)
_cell_measurement_reflns_used    9786
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.0350
_cell_measurement_theta_min      3.9330
_cell_volume                     15699.1(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4127
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00 -79.00   1.00   35.00    --  -42.35 -57.00 -60.00   25
  2  ω    -63.00 -10.00   1.00   35.00    --  -42.35 -77.00 -90.00   53
  3  ω   -117.00 -19.00   1.00   35.00    --  -42.35 -38.00  90.00   98
  4  ω    -67.00 -11.00   1.00   35.00    --  -42.35 -77.00 150.00   56
  5  ω    -51.00 -10.00   1.00   35.00    --  -42.35 -77.00  60.00   41
  6  ω    -57.00 -13.00   1.00   35.00    --  -42.35 -77.00-150.00   44
  7  ω    -58.00 -14.00   1.00   35.00    --  -42.35 -57.00 -60.00   44
  8  ω    -95.00  -2.00   1.00   35.00    --  -42.35 125.00-180.00   93
  9  ω   -104.00 -70.00   1.00   35.00    --  -42.35 -77.00  60.00   34
 10  ω   -118.00 -84.00   1.00   35.00    --  -42.35 -77.00   0.00   34
 11  ω   -119.00 -71.00   1.00   35.00    --  -42.35 -77.00 -90.00   48
 12  ω    -43.00 -10.00   1.00   35.00    --  -42.35 -77.00   0.00   33
 13  ω      3.00  56.00   1.00   35.00    --   42.35 -99.00 120.00   53
 14  ω     24.00  85.00   1.00   35.00    --   42.35-125.00   0.00   61
 15  ω      3.00 112.00   1.00   35.00    --   42.35  19.00-120.00  109
 16  ω     18.00 109.00   1.00  140.00    --  100.87 -94.00  30.00   91
 17  ω     72.00 156.00   1.00  140.00    --  100.87  61.00 -90.00   84
 18  ω     71.00 125.00   1.00  140.00    --  100.87  65.00-142.43   54
 19  ω     72.00 172.00   1.00  140.00    --  100.87  61.00-180.00  100
 20  ω     74.00 149.00   1.00  140.00    --  100.87  61.00 150.00   75
 21  ω    120.00 169.00   1.00  140.00    --  100.87  73.00  42.89   49
 22  ω     69.00  95.00   1.00  140.00    --  100.87  73.00 -88.24   26
 23  ω     28.00  73.00   1.00  140.00    --  100.87 -45.00  30.00   45
;
_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      -0.0545309000
_diffrn_orient_matrix_UB_12      0.0219702000
_diffrn_orient_matrix_UB_13      -0.0304823000
_diffrn_orient_matrix_UB_21      0.0599778000
_diffrn_orient_matrix_UB_22      0.0048443000
_diffrn_orient_matrix_UB_23      -0.0316197000
_diffrn_orient_matrix_UB_31      -0.0159969000
_diffrn_orient_matrix_UB_32      -0.0566301000
_diffrn_orient_matrix_UB_33      -0.0145190000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            58750
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.491
_diffrn_reflns_theta_max         67.491
_diffrn_reflns_theta_min         3.497
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.664
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.976
_exptl_crystal_description       block
_exptl_crystal_F_000             4658
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.040
_refine_diff_density_min         -1.206
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         7346
_refine_ls_number_restraints     426
_refine_ls_restrained_S_all      1.209
_refine_ls_R_factor_all          0.1552
_refine_ls_R_factor_gt           0.1168
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3273
_refine_ls_wR_factor_ref         0.3726
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3745
_reflns_number_total             7346
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt03044a2.cif
_cod_data_source_block           UHM-63
_cod_depositor_comments
'Adding full bibliography for 7701221--7701232.cif.'
_cod_database_code               7701231
_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.
;
_cell_oxdiff_length_a            18.6453(5)
_cell_oxdiff_length_b            25.2819(4)
_cell_oxdiff_length_c            33.3039(8)
_cell_oxdiff_angle_alpha         89.9864(16)
_cell_oxdiff_angle_beta          89.970(2)
_cell_oxdiff_angle_gamma         89.9818(18)
_cell_oxdiff_volume              15699.0(6)
_cell_oxdiff_measurement_reflns_used 9786
_shelx_estimated_absorpt_t_min   0.732
_shelx_estimated_absorpt_t_max   0.878
_oxdiff_exptl_absorpt_empirical_full_min 0.705
_oxdiff_exptl_absorpt_empirical_full_max 1.412
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-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
O1 O 0.000000 0.000000 0.000000 0.106(4) Uiso 0.53(3) 8 d S . P . .
Cl1 Cl 0.000000 0.000000 0.000000 0.106(4) Uiso 0.47(3) 8 d S . P . .
O50 O 0.000000 0.1121(5) 0.000000 0.182(6) Uani 1 4 d S T P . .
O100 O 0.1587(3) 0.1467(2) 0.29989(18) 0.1246(19) Uani 1 1 d . . . . .
O200 O 0.000000 0.000000 0.2228(2) 0.113(4) Uani 1 4 d S T P . .
Cu1 Cu 0.21414(5) 0.21223(4) 0.26925(3) 0.0795(4) Uani 1 1 d . . . . .
Cu2 Cu 0.000000 0.000000 0.15133(6) 0.0973(7) Uani 1 4 d S T P . .
Cu3 Cu 0.000000 0.000000 0.07189(5) 0.0896(7) Uani 1 4 d S T P . .
P40A P 0.5197(3) 0.000000 0.24573(16) 0.101(3) Uani 0.5 2 d DS T P . .
O10A O 0.3091(3) 0.1832(2) 0.27828(14) 0.0957(14) Uani 1 1 d . . . . .
O11A O 0.3705(2) 0.2466(2) 0.24537(15) 0.0904(13) Uani 1 1 d . . . . .
O40A O 0.6001(6) 0.000000 0.2413(8) 0.234(13) Uani 0.5 2 d DS T P . .
C10A C 0.500000 0.1018(3) 0.3009(3) 0.090(2) Uani 1 2 d DS T P . .
C11A C 0.4355(3) 0.1280(3) 0.2935(2) 0.0890(18) Uani 1 1 d D . . . .
H11A H 0.391257 0.111667 0.300337 0.107 Uiso 1 1 calc R U . . .
C12A C 0.4358(3) 0.1775(3) 0.27613(19) 0.0814(16) Uani 1 1 d D . . . .
C13A C 0.500000 0.2022(3) 0.2675(2) 0.077(2) Uani 1 2 d DS T P . .
H13A H 0.500000 0.236352 0.255580 0.092 Uiso 1 2 calc R U P . .
C14A C 0.3673(4) 0.2054(3) 0.2659(2) 0.0857(17) Uani 1 1 d . . . . .
C20A C 0.500000 0.000000 0.2993(3) 0.086(3) Uani 1 4 d DS T P . .
C21A C 0.500000 0.0474(3) 0.3201(3) 0.103(3) Uani 1 2 d DS T P . .
C22A C 0.500000 0.0473(3) 0.3612(3) 0.245(13) Uani 1 2 d DS T P . .
H22A H 0.500000 0.079807 0.375460 0.294 Uiso 1 2 calc R U P . .
C23A C 0.500000 0.000000 0.3820(5) 0.40(4) Uani 1 4 d DS T P . .
H23A H 0.500000 0.000000 0.410530 0.481 Uiso 1 4 calc R U P . .
C40A C 0.4711(9) 0.0514(4) 0.2210(4) 0.134(7) Uani 0.5 1 d DG . P A .
C41A C 0.3976(8) 0.0590(6) 0.2166(5) 0.193(10) Uani 0.5 1 d G . P . .
H41A H 0.364872 0.037069 0.230717 0.231 Uiso 0.5 1 calc R U P . .
C42A C 0.3722(8) 0.0988(7) 0.1916(6) 0.235(13) Uani 0.5 1 d G . P A .
H42A H 0.321994 0.104027 0.188570 0.282 Uiso 0.5 1 calc R U P . .
C43A C 0.4201(13) 0.1309(5) 0.1709(4) 0.222(12) Uani 0.5 1 d G . P . .
H43A H 0.402718 0.158127 0.153814 0.266 Uiso 0.5 1 calc R U P A .
C44A C 0.4935(12) 0.1233(6) 0.1753(5) 0.243(12) Uani 0.5 1 d G . P A -1
H44A H 0.526319 0.145270 0.161206 0.291 Uiso 0.5 1 calc R U P A -1
C45A C 0.5190(7) 0.0835(7) 0.2004(5) 0.202(10) Uani 0.5 1 d G . P . .
H45A H 0.569199 0.078312 0.203354 0.242 Uiso 0.5 1 calc R U P A .
P40B P 0.1613(4) 0.2050(3) 0.000000 0.200(3) Uani 1 2 d DS T P . .
O10B O 0.2751(3) 0.2426(2) 0.18255(14) 0.0996(15) Uani 1 1 d . . . . .
O11B O 0.2132(3) 0.1823(2) 0.21571(15) 0.0968(14) Uani 1 1 d . . . . .
O12B O 0.0740(3) 0.05364(19) 0.14408(14) 0.1085(16) Uani 1 1 d . . . . .
O13B O 0.0716(4) 0.0537(2) 0.07672(15) 0.147(3) Uani 1 1 d . . . . .
O40B O 0.0985(6) 0.1684(6) 0.000000 0.230(6) Uani 1 2 d DS T P . .
C10B C 0.2434(7) 0.1607(5) 0.0744(3) 0.152(4) Uani 1 1 d . . . . .
C11B C 0.2598(5) 0.1870(4) 0.1112(2) 0.125(3) Uani 1 1 d . . . . .
H11B H 0.296226 0.213331 0.111443 0.150 Uiso 1 1 calc R U . . .
C12B C 0.2247(4) 0.1754(3) 0.1458(2) 0.099(2) Uani 1 1 d . . . . .
C13B C 0.1721(5) 0.1354(3) 0.1452(2) 0.109(2) Uani 1 1 d . . . . .
H13B H 0.149601 0.125122 0.169573 0.131 Uiso 1 1 calc R U . . .
C14B C 0.1523(6) 0.1104(3) 0.1093(2) 0.118(3) Uani 1 1 d . . . . .
C15B C 0.1884(6) 0.1228(4) 0.0747(3) 0.143(4) Uani 1 1 d . . . . .
H15B H 0.175930 0.105394 0.050361 0.172 Uiso 1 1 calc R U . . .
C16B C 0.2398(4) 0.2019(3) 0.1841(2) 0.0909(19) Uani 1 1 d . . . . .
C17B C 0.0954(6) 0.0700(3) 0.1096(2) 0.116(3) Uani 1 1 d . . . . .
C20B C 0.2489(5) 0.1748(4) 0.000000 0.117(4) Uani 1 2 d DS T P . .
C21B C 0.2846(5) 0.1700(4) 0.03649(19) 0.178(5) Uani 1 1 d D . . . .
C22B C 0.3590(6) 0.1600(10) 0.0366(2) 0.329(14) Uani 1 1 d D . . . .
H22B H 0.383932 0.155022 0.061214 0.395 Uiso 1 1 calc R U . . .
C23B C 0.3953(8) 0.1577(18) 0.000000 0.50(4) Uani 1 2 d DS T P . .
H23B H 0.446047 0.154391 0.000000 0.599 Uiso 1 2 calc R U P . .
C40B C 0.1636(10) 0.2501(4) 0.0424(3) 0.258(8) Uani 1 1 d DG U . . .
C41B C 0.1054(8) 0.2478(5) 0.0683(5) 0.296(10) Uani 1 1 d G U . . .
H41B H 0.066215 0.225024 0.062584 0.356 Uiso 1 1 calc R U . . .
C42B C 0.1044(7) 0.2790(6) 0.1027(4) 0.418(10) Uani 1 1 d G U . . .
H42B H 0.064549 0.277400 0.120495 0.501 Uiso 1 1 calc R U . . .
C43B C 0.1617(9) 0.3123(5) 0.1112(3) 0.276(9) Uani 1 1 d G U . . .
H43B H 0.160994 0.333613 0.134686 0.331 Uiso 1 1 calc R U . . .
C44B C 0.2199(8) 0.3146(5) 0.0852(4) 0.313(10) Uani 1 1 d G U . . .
H44B H 0.259105 0.337450 0.090966 0.375 Uiso 1 1 calc R U . . .
C45B C 0.2209(8) 0.2835(6) 0.0508(3) 0.248(8) Uani 1 1 d G U . . .
H45B H 0.260772 0.285074 0.033054 0.297 Uiso 1 1 calc R U . . .
C60 C 0.235(5) 0.000000 0.0375(6) 0.50(9) Uani 0.234(15) 2 d DS TU P . .
H60A H 0.204626 0.000000 0.061464 0.757 Uiso 0.234(15) 2 calc R U P . .
H60B H 0.265504 -0.031651 0.037583 0.757 Uiso 0.117(8) 1 calc R U P . .
H60C H 0.265504 0.031651 0.037583 0.757 Uiso 0.117(8) 1 calc R U P . .
N60 N 0.188(4) 0.000000 0.000000 0.14(2) Uani 0.234(15) 4 d DS TU P . .
H60D H 0.159535 0.029153 0.000000 0.164 Uiso 0.117(8) 2 calc R U P . .
H60E H 0.159535 -0.029153 0.000000 0.164 Uiso 0.117(8) 2 calc R U P . .
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'
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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
Cu3 O1 Cu3 180.0 9 .
O11B Cu1 O10A 90.2(2) . .
O11B Cu1 O11A 88.3(2) . 13
O10A Cu1 O11A 168.0(2) . 13
O11B Cu1 O10B 166.5(2) . 13
O10A Cu1 O10B 90.0(2) . 13
O11A Cu1 O10B 88.7(2) 13 13
O11B Cu1 O100 97.4(2) . .
O10A Cu1 O100 94.1(2) . .
O11A Cu1 O100 97.9(2) 13 .
O10B Cu1 O100 96.0(2) 13 .
O11B Cu1 Cu1 80.87(15) . 13
O10A Cu1 Cu1 83.58(15) . 13
O11A Cu1 Cu1 84.45(14) 13 13
O10B Cu1 Cu1 85.77(15) 13 13
O100 Cu1 Cu1 177.04(17) . 13
O12B Cu2 O12B 88.1(3) 2 12
O12B Cu2 O12B 90.1(3) 2 11
O12B Cu2 O12B 165.8(3) 12 11
O12B Cu2 O12B 165.8(3) 2 .
O12B Cu2 O12B 90.1(3) 12 .
O12B Cu2 O12B 88.1(3) 11 .
O12B Cu2 O200 97.12(15) 2 .
O12B Cu2 O200 97.12(15) 12 .
O12B Cu2 O200 97.12(15) 11 .
O12B Cu2 O200 97.12(15) . .
O12B Cu2 Cu3 82.88(15) 2 .
O12B Cu2 Cu3 82.88(15) 12 .
O12B Cu2 Cu3 82.88(15) 11 .
O12B Cu2 Cu3 82.88(15) . .
O200 Cu2 Cu3 180.0 . .
O13B Cu3 O13B 170.3(3) . 2
O13B Cu3 O13B 88.6(5) . 12
O13B Cu3 O13B 90.5(5) 2 12
O13B Cu3 O13B 90.5(5) . 11
O13B Cu3 O13B 88.6(5) 2 11
O13B Cu3 O13B 170.3(3) 12 11
O13B Cu3 O1 94.83(16) . .
O13B Cu3 O1 94.83(16) 2 .
O13B Cu3 O1 94.83(16) 12 .
O13B Cu3 O1 94.83(16) 11 .
O13B Cu3 Cu2 85.17(16) . .
O13B Cu3 Cu2 85.17(16) 2 .
O13B Cu3 Cu2 85.17(16) 12 .
O13B Cu3 Cu2 85.17(16) 11 .
O1 Cu3 Cu2 180.0 . .
O40A P40A C40A 117.4(9) . .
O40A P40A C20A 107.3(11) . .
C40A P40A C20A 110.4(5) . .
O40A P40A C41A 46.2(9) . 12_655
C40A P40A C41A 71.4(13) . 12_655
C20A P40A C41A 122.4(9) . 12_655
O40A P40A C41A 46.2(14) . 2_655
C40A P40A C41A 127.1(14) . 2_655
C20A P40A C41A 122.4(10) . 2_655
C41A P40A C41A 78.7(19) 12_655 2_655
C14A O10A Cu1 123.6(5) . .
C14A O11A Cu1 122.9(5) . 13
P40A O40A H41A 124.9(19) . 12_655
C11A C10A C11A 119.0(8) 12_655 .
C11A C10A C21A 120.4(4) 12_655 .
C11A C10A C21A 120.4(4) . .
C12A C11A C10A 120.2(5) . .
C12A C11A H11A 119.9 . .
C10A C11A H11A 119.9 . .
C11A C12A C13A 120.1(5) . .
C11A C12A C14A 121.3(5) . .
C13A C12A C14A 118.6(6) . .
C12A C13A C12A 120.2(8) . 12_655
C12A C13A H13A 119.9 . .
C12A C13A H13A 119.9 12_655 .
O11A C14A O10A 125.4(7) . .
O11A C14A C12A 118.5(6) . .
O10A C14A C12A 116.1(6) . .
C21A C20A C21A 119.8(9) . 2_655
C21A C20A P40A 119.4(4) . .
C21A C20A P40A 119.4(4) 2_655 .
C22A C21A C20A 120.0(6) . .
C22A C21A C10A 115.1(7) . .
C20A C21A C10A 124.9(8) . .
C21A C22A C23A 120.2(7) . .
C21A C22A H22A 119.9 . .
C23A C22A H22A 119.9 . .
C22A C23A C22A 119.8(12) 2_655 .
C22A C23A H23A 120.1 2_655 .
C22A C23A H23A 120.1 . .
C41A C40A C45A 120.0 . .
C41A C40A P40A 130.5(11) . .
C45A C40A P40A 109.1(11) . .
C41A C40A H45A 40.1(10) . 12_655
C45A C40A H45A 79.9(10) . 12_655
P40A C40A H45A 168.4(15) . 12_655
C42A C41A C40A 120.0 . .
C42A C41A P40A 158.3(7) . 2_655
C40A C41A P40A 39.1(7) . 2_655
C42A C41A H41A 120.0 . .
C40A C41A H41A 120.0 . .
P40A C41A H41A 81.2 2_655 .
C42A C41A H45A 63.2(13) . 12_655
C40A C41A H45A 56.8(13) . 12_655
P40A C41A H45A 95.5(17) 2_655 12_655
H41A C41A H45A 176.5 . 12_655
C43A C42A C41A 120.0 . .
C43A C42A H42A 120.0 . .
C41A C42A H42A 120.0 . .
C43A C42A H45A 80.7(6) . 12_655
C41A C42A H45A 39.3(6) . 12_655
H42A C42A H45A 159.3 . 12_655
C42A C43A C44A 120.0 . .
C42A C43A H43A 120.0 . .
C44A C43A H43A 120.0 . .
C42A C43A H44A 156.0(13) . 12_655
C44A C43A H44A 36.0(13) . 12_655
H43A C43A H44A 84.0 . 12_655
C45A C44A C43A 120.0 . .
C45A C44A H44A 120.0 . .
C43A C44A H44A 120.0 . .
C45A C44A H44A 173(4) . 12_655
C43A C44A H44A 53(4) . 12_655
H44A C44A H44A 67.0 . 12_655
C44A C45A C40A 120.0 . .
C44A C45A H45A 120.0 . .
C40A C45A H45A 120.0 . .
O40B P40B C20B 116.7(8) . .
O40B P40B C40B 114.1(8) . 10
C20B P40B C40B 104.2(6) . 10
O40B P40B C40B 114.1(8) . .
C20B P40B C40B 104.2(6) . .
C40B P40B C40B 102.0(9) 10 .
C16B O10B Cu1 120.3(5) . 13
C16B O11B Cu1 127.6(5) . .
C17B O12B Cu2 123.7(5) . .
C17B O13B Cu3 123.8(6) . .
C15B C10B C11B 118.1(9) . .
C15B C10B C21B 119.1(8) . .
C11B C10B C21B 122.7(9) . .
C12B C11B C10B 121.6(9) . .
C12B C11B H11B 119.2 . .
C10B C11B H11B 119.2 . .
C11B C12B C13B 118.6(7) . .
C11B C12B C16B 123.1(8) . .
C13B C12B C16B 118.2(7) . .
C14B C13B C12B 121.3(8) . .
C14B C13B H13B 119.4 . .
C12B C13B H13B 119.4 . .
C15B C14B C13B 119.1(8) . .
C15B C14B C17B 121.1(7) . .
C13B C14B C17B 119.8(8) . .
C14B C15B C10B 121.2(8) . .
C14B C15B H15B 119.4 . .
C10B C15B H15B 119.4 . .
O10B C16B O11B 125.2(7) . .
O10B C16B C12B 116.7(7) . .
O11B C16B C12B 118.0(7) . .
O13B C17B O12B 124.5(9) . .
O13B C17B C14B 118.6(8) . .
O12B C17B C14B 116.9(7) . .
C21B C20B C21B 121.8(9) . 10
C21B C20B P40B 118.1(5) . .
C21B C20B P40B 118.1(5) 10 .
C20B C21B C22B 119.3(6) . .
C20B C21B C10B 120.4(8) . .
C22B C21B C10B 118.2(8) . .
C23B C22B C21B 118.8(7) . .
C23B C22B H22B 120.6 . .
C21B C22B H22B 120.6 . .
C22B C23B C22B 121.8(11) 10 .
C22B C23B H23B 119.1 10 .
C22B C23B H23B 119.1 . .
C41B C40B C45B 120.0 . .
C41B C40B P40B 116.1(12) . .
C45B C40B P40B 123.9(12) . .
C40B C41B C42B 120.0 . .
C40B C41B H41B 120.0 . .
C42B C41B H41B 120.0 . .
C41B C42B C43B 120.0 . .
C41B C42B H42B 120.0 . .
C43B C42B H42B 120.0 . .
C42B C43B C44B 120.0 . .
C42B C43B H43B 120.0 . .
C44B C43B H43B 120.0 . .
C45B C44B C43B 120.0 . .
C45B C44B H44B 120.0 . .
C43B C44B H44B 120.0 . .
C44B C45B C40B 120.0 . .
C44B C45B H45B 120.0 . .
C40B C45B H45B 120.0 . .
N60 C60 H60A 109.5 . .
N60 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
N60 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C60 N60 C60 110(3) . 4
C60 N60 H60D 109.7 . .
C60 N60 H60D 109.7 4 .
C60 N60 H60E 109.7 . .
C60 N60 H60E 109.7 4 .
H60D N60 H60E 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 Cu3 2.3947(17) 9
O1 Cu3 2.3948(17) .
O100 Cu1 2.204(5) .
O200 Cu2 2.382(8) .
Cu1 O11B 1.937(5) .
Cu1 O10A 1.940(5) .
Cu1 O11A 1.952(5) 13
Cu1 O10B 1.980(5) 13
Cu1 Cu1 2.6607(18) 13
Cu2 O12B 1.950(5) 2
Cu2 O12B 1.950(5) 12
Cu2 O12B 1.950(5) 11
Cu2 O12B 1.950(5) .
Cu2 Cu3 2.646(3) .
Cu3 O13B 1.911(6) .
Cu3 O13B 1.911(6) 2
Cu3 O13B 1.911(6) 12
Cu3 O13B 1.911(6) 11
P40A O40A 1.506(10) .
P40A C40A 1.786(8) .
P40A C20A 1.822(8) .
P40A C41A 2.35(2) 12_655
P40A C41A 2.354(19) 2_655
O10A C14A 1.290(8) .
O11A C14A 1.248(8) .
O40A H41A 1.19(3) 12_655
C10A C11A 1.396(7) 12_655
C10A C11A 1.396(7) .
C10A C21A 1.517(12) .
C11A C12A 1.378(8) .
C11A H11A 0.9500 .
C12A C13A 1.381(7) .
C12A C14A 1.497(9) .
C13A H13A 0.9500 .
C20A C21A 1.384(9) .
C20A C21A 1.384(9) 2_655
C21A C22A 1.368(13) .
C22A C23A 1.381(11) .
C22A H22A 0.9500 .
C23A H23A 0.9500 .
C40A C41A 1.3900 .
C40A C45A 1.3900 .
C40A H45A 1.171(17) 12_655
C41A C42A 1.3900 .
C41A H41A 0.9500 .
C41A H45A 0.903(19) 12_655
C42A C43A 1.3900 .
C42A H42A 0.9500 .
C42A H45A 1.27(2) 12_655
C43A C44A 1.3900 .
C43A H43A 0.9500 .
C43A H44A 1.11(5) 12_655
C44A C45A 1.3900 .
C44A H44A 0.9500 .
C44A H44A 0.82(3) 12_655
C45A H45A 0.9500 .
P40B O40B 1.494(9) .
P40B C20B 1.801(8) .
P40B C40B 1.816(7) 10
P40B C40B 1.816(7) .
O10B C16B 1.224(8) .
O11B C16B 1.264(9) .
O12B C17B 1.284(9) .
O13B C17B 1.251(8) .
C10B C15B 1.403(12) .
C10B C11B 1.427(12) .
C10B C21B 1.497(12) .
C11B C12B 1.358(11) .
C11B H11B 0.9500 .
C12B C13B 1.409(10) .
C12B C16B 1.470(10) .
C13B C14B 1.400(10) .
C13B H13B 0.9500 .
C14B C15B 1.374(11) .
C14B C17B 1.472(12) .
C15B H15B 0.9500 .
C20B C21B 1.391(7) .
C20B C21B 1.391(7) 10
C21B C22B 1.409(9) .
C22B C23B 1.397(8) .
C22B H22B 0.9500 .
C23B H23B 0.9500 .
C40B C41B 1.3900 .
C40B C45B 1.3900 .
C41B C42B 1.3900 .
C41B H41B 0.9500 .
C42B C43B 1.3900 .
C42B H42B 0.9500 .
C43B C44B 1.3900 .
C43B H43B 0.9500 .
C44B C45B 1.3900 .
C44B H44B 0.9500 .
C45B H45B 0.9500 .
C60 N60 1.53(2) .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
N60 H60D 0.9100 .
N60 H60E 0.9100 .
