#------------------------------------------------------------------------------
#$Date: 2018-01-06 03:41:20 +0200 (Sat, 06 Jan 2018) $
#$Revision: 204783 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/28/4002879.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_4002879
loop_
_publ_author_name
'Gelfand, Benjamin S.'
'Huynh, Racheal P. S.'
'Collins, Sean P.'
'Woo, Tom K.'
'Shimizu, George K. H.'
_publ_section_title
;
 Computational and Experimental Assessment of CO2 Uptake in Phosphonate
 Monoester Metal--Organic Frameworks
;
_journal_issue                   24
_journal_name_full               'Chemistry of Materials'
_journal_page_first              10469
_journal_paper_doi               10.1021/acs.chemmater.7b04108
_journal_volume                  29
_journal_year                    2017
_chemical_formula_moiety         'C60 H60 Cu3 O18 P6'
_chemical_formula_sum            'C60 H60 Cu3 O18 P6'
_chemical_formula_weight         1445.55
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 94.95(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.039(1)
_cell_length_b                   27.642(6)
_cell_length_c                   23.662(5)
_cell_measurement_reflns_used    7679
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     3283.5(12)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius Kappa with APEX2 CCD diffractometer'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0753
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            14761
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.470
_diffrn_reflns_theta_min         2.373
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.176
_exptl_absorpt_correction_T_max  0.9435
_exptl_absorpt_correction_T_min  0.9328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sheldrick, G. M., SADABS 1997'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       block
_exptl_crystal_F_000             1482
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.002
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         7524
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.0788
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+29.1190P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1624
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5564
_reflns_number_total             7524
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm7b04108_si_003.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 4002878--4002879.cif.'
_cod_original_cell_volume        3283.5(11)
_cod_database_code               4002879
_shelx_shelxl_version_number     2016/6
_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   0.933
_shelx_estimated_absorpt_t_max   0.944
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 0.81700(12) 0.53477(2) 0.45391(3) 0.01334(15) Uani 1 1 d . . . . .
Cu2 Cu 0.500000 0.500000 0.000000 0.0323(3) Uani 1 2 d S . P . .
P1 P 0.9691(4) 0.55350(6) -0.05285(7) 0.0323(4) Uani 1 1 d . . . . .
P2 P 0.3062(3) 0.61047(5) 0.44972(6) 0.0151(3) Uani 1 1 d . . . . .
P3 P 0.2076(3) 0.97941(5) 0.09584(6) 0.0139(3) Uani 1 1 d . . . . .
O1 O 0.9080(11) 0.57780(19) -0.1131(2) 0.0465(13) Uani 1 1 d . . . . .
O2 O 1.2593(9) 0.54086(18) -0.0454(2) 0.0409(12) Uani 1 1 d . . . . .
O3 O 0.7723(9) 0.51269(16) -0.05081(19) 0.0352(11) Uani 1 1 d . . . . .
O4 O 0.3290(7) 0.65723(13) 0.48922(17) 0.0211(8) Uani 1 1 d . . . . .
O5 O 0.0262(7) 0.59401(13) 0.45226(17) 0.0198(8) Uani 1 1 d . . . . .
O6 O 0.5206(7) 0.57515(13) 0.46775(16) 0.0182(8) Uani 1 1 d . . . . .
O7 O 0.3281(9) 1.01180(15) 0.14735(17) 0.0303(10) Uani 1 1 d . . . . .
O8 O 0.3752(7) 0.99195(13) 0.04792(15) 0.0160(7) Uani 1 1 d . . . . .
O9 O -0.0872(7) 0.98627(14) 0.08620(17) 0.0219(8) Uani 1 1 d . . . . .
C1 C 0.8905(13) 0.5990(2) -0.0027(3) 0.0306(14) Uani 1 1 d . . . . .
C2 C 0.6875(14) 0.6324(3) -0.0164(3) 0.0371(16) Uani 1 1 d . . . . .
H2 H 0.608818 0.634236 -0.053404 0.044 Uiso 1 1 calc R U . . .
C3 C 0.6035(15) 0.6627(2) 0.0247(3) 0.0376(16) Uani 1 1 d . . . . .
H3 H 0.468872 0.684899 0.014822 0.045 Uiso 1 1 calc R U . . .
C4 C 0.7130(14) 0.6610(2) 0.0802(3) 0.0302(14) Uani 1 1 d . . . . .
C5 C 0.9173(14) 0.6285(2) 0.0930(3) 0.0362(16) Uani 1 1 d . . . . .
H5 H 0.996152 0.627031 0.129973 0.043 Uiso 1 1 calc R U . . .
C6 C 1.0084(15) 0.5979(3) 0.0525(3) 0.0392(17) Uani 1 1 d . . . . .
H6 H 1.148203 0.576750 0.062281 0.047 Uiso 1 1 calc R U . . .
C7 C 0.2748(10) 0.91801(18) 0.1165(2) 0.0151(10) Uani 1 1 d . . . . .
C8 C 0.1222(10) 0.8926(2) 0.1530(2) 0.0201(11) Uani 1 1 d . . . . .
H8 H -0.020325 0.907867 0.168046 0.024 Uiso 1 1 calc R U . . .
C9 C 0.1794(12) 0.8452(2) 0.1672(2) 0.0260(13) Uani 1 1 d . . . . .
H9 H 0.076113 0.829014 0.191920 0.031 Uiso 1 1 calc R U . . .
C10 C 0.3907(11) 0.82101(19) 0.1449(2) 0.0197(11) Uani 1 1 d . . . . .
C11 C 0.5421(11) 0.8467(2) 0.1089(2) 0.0208(12) Uani 1 1 d . . . . .
H11 H 0.683474 0.831171 0.093703 0.025 Uiso 1 1 calc R U . . .
C12 C 0.4905(11) 0.89441(19) 0.0947(2) 0.0187(11) Uani 1 1 d . . . . .
H12 H 0.597759 0.910769 0.070964 0.022 Uiso 1 1 calc R U . . .
C13 C 0.3479(11) 0.6341(2) 0.3799(2) 0.0206(11) Uani 1 1 d . . . . .
C14 C 0.5498(12) 0.6192(2) 0.3484(3) 0.0272(13) Uani 1 1 d . . . . .
H14 H 0.666339 0.595080 0.362288 0.033 Uiso 1 1 calc R U . . .
C15 C 0.5803(13) 0.6399(2) 0.2963(3) 0.0299(14) Uani 1 1 d . . . . .
H15 H 0.716218 0.629047 0.275268 0.036 Uiso 1 1 calc R U . . .
C16 C 0.4150(12) 0.6762(2) 0.2745(2) 0.0222(12) Uani 1 1 d . . . . .
C17 C 0.2108(12) 0.6912(2) 0.3059(3) 0.0306(14) Uani 1 1 d . . . . .
H17 H 0.094831 0.715468 0.292012 0.037 Uiso 1 1 calc R U . . .
C18 C 0.1794(12) 0.6702(2) 0.3579(3) 0.0279(13) Uani 1 1 d . . . . .
H18 H 0.041214 0.680528 0.378572 0.033 Uiso 1 1 calc R U . . .
C19 C 0.6080(12) 0.6916(2) 0.1244(3) 0.0258(13) Uani 1 1 d . . . . .
C20 C 0.5467(12) 0.7401(2) 0.1149(3) 0.0260(13) Uani 1 1 d . . . . .
H20 H 0.574517 0.753627 0.079883 0.031 Uiso 1 1 calc R U . . .
C21 C 0.4452(11) 0.76887(19) 0.1558(2) 0.0198(11) Uani 1 1 d . . . . .
C22 C 0.4013(11) 0.7477(2) 0.2079(2) 0.0243(12) Uani 1 1 d . . . . .
H22 H 0.331895 0.766325 0.235816 0.029 Uiso 1 1 calc R U . . .
C23 C 0.4596(11) 0.6991(2) 0.2186(3) 0.0228(12) Uani 1 1 d . . . . .
C24 C 0.5628(12) 0.6717(2) 0.1767(2) 0.0250(13) Uani 1 1 d . . . . .
H24 H 0.602703 0.639231 0.183650 0.030 Uiso 1 1 calc R U . . .
C25 C 1.096(3) 0.6096(5) -0.1354(5) 0.103(4) Uani 1 1 d . . . . .
H25C H 1.258367 0.592109 -0.141123 0.124 Uiso 0.65 1 calc R U P A 2
H25D H 1.139683 0.635702 -0.108809 0.124 Uiso 0.65 1 calc R U P A 2
H25A H 1.264617 0.607271 -0.112445 0.124 Uiso 0.35 1 calc R U P B 1
H25B H 1.032910 0.642633 -0.133293 0.124 Uiso 0.35 1 calc R U P B 1
C27 C 0.234(2) 1.0102(3) 0.2011(4) 0.063(2) Uani 1 1 d . . . . .
H27A H 0.234779 0.977100 0.214665 0.075 Uiso 1 1 calc R U . . .
H27B H 0.052056 1.022075 0.199084 0.075 Uiso 1 1 calc R U . . .
C28 C 0.409(2) 1.0412(4) 0.2416(4) 0.077(3) Uani 1 1 d . . . . .
H28A H 0.408645 1.073869 0.227921 0.116 Uiso 1 1 calc R U . . .
H28B H 0.588071 1.028809 0.244237 0.116 Uiso 1 1 calc R U . . .
H28C H 0.342958 1.040499 0.278440 0.116 Uiso 1 1 calc R U . . .
C29 C 0.5824(13) 0.6821(2) 0.4971(3) 0.0368(16) Uani 1 1 d . . . . .
H29A H 0.718257 0.662613 0.481459 0.044 Uiso 1 1 calc R U . . .
H29B H 0.631971 0.686075 0.537399 0.044 Uiso 1 1 calc R U . . .
C30 C 0.572(2) 0.7304(3) 0.4694(5) 0.082(3) Uani 1 1 d . . . . .
H30A H 0.537339 0.726413 0.429101 0.123 Uiso 1 1 calc R U . . .
H30B H 0.739167 0.746600 0.477532 0.123 Uiso 1 1 calc R U . . .
H30C H 0.432117 0.749259 0.483547 0.123 Uiso 1 1 calc R U . . .
C26A C 1.136(9) 0.5977(18) -0.1947(18) 0.122(15) Uani 0.35 1 d . U P C 1
H26A H 0.968433 0.589710 -0.214774 0.183 Uiso 0.35 1 calc R U P C 1
H26B H 1.254983 0.570553 -0.195628 0.183 Uiso 0.35 1 calc R U P C 1
H26C H 1.212491 0.625043 -0.212413 0.183 Uiso 0.35 1 calc R U P C 1
C26B C 0.978(5) 0.6296(10) -0.1903(10) 0.141(9) Uani 0.65 1 d . U P C 2
H26D H 0.942767 0.603662 -0.216948 0.211 Uiso 0.65 1 calc R U P C 2
H26E H 1.100034 0.652029 -0.204914 0.211 Uiso 0.65 1 calc R U P C 2
H26F H 0.814113 0.645890 -0.184517 0.211 Uiso 0.65 1 calc R U P C 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'
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'
Cu Cu 0.3201 1.2651 '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
O6 Cu1 O5 86.84(16) . 1_655
O6 Cu1 O8 171.39(16) . 2_645
O5 Cu1 O8 94.40(15) 1_655 2_645
O6 Cu1 O9 92.55(16) . 2_545
O5 Cu1 O9 149.52(17) 1_655 2_545
O8 Cu1 O9 90.68(15) 2_645 2_545
O6 Cu1 O8 93.27(14) . 4_676
O5 Cu1 O8 105.11(15) 1_655 4_676
O8 Cu1 O8 78.17(15) 2_645 4_676
O9 Cu1 O8 105.34(15) 2_545 4_676
O2 Cu2 O2 180.0(2) 3_765 1_455
O2 Cu2 O3 90.37(19) 3_765 .
O2 Cu2 O3 89.63(19) 1_455 .
O2 Cu2 O3 89.62(19) 3_765 3_665
O2 Cu2 O3 90.38(19) 1_455 3_665
O3 Cu2 O3 180.0 . 3_665
O2 P1 O3 117.4(3) . .
O2 P1 O1 108.5(3) . .
O3 P1 O1 105.6(3) . .
O2 P1 C1 110.7(3) . .
O3 P1 C1 108.6(3) . .
O1 P1 C1 105.2(3) . .
O5 P2 O6 117.0(2) . .
O5 P2 O4 104.2(2) . .
O6 P2 O4 110.5(2) . .
O5 P2 C13 109.5(2) . .
O6 P2 C13 111.1(2) . .
O4 P2 C13 103.6(2) . .
O9 P3 O8 117.9(2) . .
O9 P3 O7 110.7(2) . .
O8 P3 O7 104.2(2) . .
O9 P3 C7 108.9(2) . .
O8 P3 C7 108.5(2) . .
O7 P3 C7 105.9(2) . .
C25 O1 P1 120.7(6) . .
P1 O2 Cu2 140.1(3) . 1_655
P1 O3 Cu2 131.4(3) . .
C29 O4 P2 118.6(4) . .
P2 O5 Cu1 140.7(2) . 1_455
P2 O6 Cu1 152.8(3) . .
C27 O7 P3 122.9(5) . .
P3 O8 Cu1 130.6(2) . 2_655
P3 O8 Cu1 127.5(2) . 4_575
Cu1 O8 Cu1 101.82(15) 2_655 4_575
P3 O9 Cu1 134.2(2) . 2
C6 C1 C2 118.7(6) . .
C6 C1 P1 120.4(5) . .
C2 C1 P1 120.5(5) . .
C3 C2 C1 120.0(6) . .
C3 C2 H2 120.0 . .
C1 C2 H2 120.0 . .
C2 C3 C4 122.0(6) . .
C2 C3 H3 119.0 . .
C4 C3 H3 119.0 . .
C3 C4 C5 117.4(6) . .
C3 C4 C19 121.1(6) . .
C5 C4 C19 121.5(6) . .
C4 C5 C6 122.0(6) . .
C4 C5 H5 119.0 . .
C6 C5 H5 119.0 . .
C5 C6 C1 119.8(6) . .
C5 C6 H6 120.1 . .
C1 C6 H6 120.1 . .
C8 C7 C12 118.6(5) . .
C8 C7 P3 123.0(4) . .
C12 C7 P3 118.4(4) . .
C9 C8 C7 121.0(5) . .
C9 C8 H8 119.5 . .
C7 C8 H8 119.5 . .
C8 C9 C10 120.9(5) . .
C8 C9 H9 119.6 . .
C10 C9 H9 119.6 . .
C11 C10 C9 117.7(5) . .
C11 C10 C21 120.0(5) . .
C9 C10 C21 122.3(5) . .
C12 C11 C10 122.4(5) . .
C12 C11 H11 118.8 . .
C10 C11 H11 118.8 . .
C11 C12 C7 119.4(5) . .
C11 C12 H12 120.3 . .
C7 C12 H12 120.3 . .
C14 C13 C18 118.1(5) . .
C14 C13 P2 122.5(4) . .
C18 C13 P2 119.3(4) . .
C13 C14 C15 120.3(6) . .
C13 C14 H14 119.8 . .
C15 C14 H14 119.8 . .
C16 C15 C14 121.7(6) . .
C16 C15 H15 119.1 . .
C14 C15 H15 119.1 . .
C15 C16 C17 118.2(5) . .
C15 C16 C23 120.3(5) . .
C17 C16 C23 121.4(5) . .
C18 C17 C16 119.9(5) . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C17 C18 C13 121.7(6) . .
C17 C18 H18 119.2 . .
C13 C18 H18 119.2 . .
C20 C19 C24 118.5(5) . .
C20 C19 C4 121.6(5) . .
C24 C19 C4 119.9(5) . .
C21 C20 C19 122.0(6) . .
C21 C20 H20 119.0 . .
C19 C20 H20 119.0 . .
C20 C21 C22 118.1(5) . .
C20 C21 C10 120.6(5) . .
C22 C21 C10 121.2(5) . .
C23 C22 C21 121.2(5) . .
C23 C22 H22 119.4 . .
C21 C22 H22 119.4 . .
C24 C23 C22 118.9(5) . .
C24 C23 C16 119.6(5) . .
C22 C23 C16 121.4(5) . .
C23 C24 C19 121.3(5) . .
C23 C24 H24 119.3 . .
C19 C24 H24 119.3 . .
O1 C25 C26A 111(2) . .
O1 C25 C26B 108.8(13) . .
O1 C25 H25C 109.9 . .
C26B C25 H25C 109.9 . .
O1 C25 H25D 109.9 . .
C26B C25 H25D 109.9 . .
H25C C25 H25D 108.3 . .
O1 C25 H25A 109.3 . .
C26A C25 H25A 109.4 . .
O1 C25 H25B 109.3 . .
C26A C25 H25B 109.3 . .
H25A C25 H25B 108.0 . .
O7 C27 C28 109.5(7) . .
O7 C27 H27A 109.8 . .
C28 C27 H27A 109.8 . .
O7 C27 H27B 109.8 . .
C28 C27 H27B 109.8 . .
H27A C27 H27B 108.2 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O4 C29 C30 111.8(6) . .
O4 C29 H29A 109.3 . .
C30 C29 H29A 109.3 . .
O4 C29 H29B 109.3 . .
C30 C29 H29B 109.3 . .
H29A C29 H29B 107.9 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C25 C26A H26A 109.5 . .
C25 C26A H26B 109.4 . .
H26A C26A H26B 109.5 . .
C25 C26A H26C 109.5 . .
H26A C26A H26C 109.5 . .
H26B C26A H26C 109.5 . .
C25 C26B H26D 109.5 . .
C25 C26B H26E 109.5 . .
H26D C26B H26E 109.5 . .
C25 C26B H26F 109.5 . .
H26D C26B H26F 109.5 . .
H26E C26B H26F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O6 1.915(4) .
Cu1 O5 1.950(4) 1_655
Cu1 O8 1.954(4) 2_645
Cu1 O9 1.962(4) 2_545
Cu1 O8 2.338(4) 4_676
Cu2 O2 1.917(5) 3_765
Cu2 O2 1.917(5) 1_455
Cu2 O3 1.933(4) .
Cu2 O3 1.933(4) 3_665
P1 O2 1.499(5) .
P1 O3 1.506(5) .
P1 O1 1.582(5) .
P1 C1 1.798(6) .
P2 O5 1.489(4) .
P2 O6 1.491(4) .
P2 O4 1.594(4) .
P2 C13 1.806(6) .
P3 O9 1.495(4) .
P3 O8 1.512(4) .
P3 O7 1.590(4) .
P3 C7 1.790(5) .
O1 C25 1.425(13) .
O4 C29 1.448(7) .
O7 C27 1.396(9) .
C1 C6 1.387(9) .
C1 C2 1.395(9) .
C2 C3 1.378(9) .
C2 H2 0.9300 .
C3 C4 1.379(9) .
C3 H3 0.9300 .
C4 C5 1.381(9) .
C4 C19 1.480(8) .
C5 C6 1.384(9) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C8 1.396(7) .
C7 C12 1.403(7) .
C8 C9 1.377(8) .
C8 H8 0.9300 .
C9 C10 1.398(8) .
C9 H9 0.9300 .
C10 C11 1.388(8) .
C10 C21 1.485(7) .
C11 C12 1.380(7) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.375(8) .
C13 C18 1.382(8) .
C14 C15 1.381(8) .
C14 H14 0.9300 .
C15 C16 1.375(8) .
C15 H15 0.9300 .
C16 C17 1.383(8) .
C16 C23 1.501(8) .
C17 C18 1.383(8) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.389(8) .
C19 C24 1.391(8) .
C20 C21 1.386(8) .
C20 H20 0.9300 .
C21 C22 1.398(8) .
C22 C23 1.393(8) .
C22 H22 0.9300 .
C23 C24 1.385(8) .
C24 H24 0.9300 .
C25 C26A 1.47(4) .
C25 C26B 1.49(2) .
C25 H25C 0.9700 .
C25 H25D 0.9700 .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C27 C28 1.513(12) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 C30 1.485(11) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C26A H26A 0.9600 .
C26A H26B 0.9600 .
C26A H26C 0.9600 .
C26B H26D 0.9600 .
C26B H26E 0.9600 .
C26B H26F 0.9600 .
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_4
O2 P1 O1 C25 -37.5(9) .
O3 P1 O1 C25 -164.2(8) .
C1 P1 O1 C25 81.0(9) .
O3 P1 O2 Cu2 -41.6(6) 1_655
O1 P1 O2 Cu2 -161.2(5) 1_655
C1 P1 O2 Cu2 83.9(6) 1_655
O2 P1 O3 Cu2 118.5(4) .
O1 P1 O3 Cu2 -120.4(4) .
C1 P1 O3 Cu2 -8.0(5) .
O5 P2 O4 C29 178.8(4) .
O6 P2 O4 C29 52.3(5) .
C13 P2 O4 C29 -66.7(5) .
O6 P2 O5 Cu1 -20.9(5) 1_455
O4 P2 O5 Cu1 -143.2(4) 1_455
C13 P2 O5 Cu1 106.6(4) 1_455
O5 P2 O6 Cu1 116.3(5) .
O4 P2 O6 Cu1 -124.8(5) .
C13 P2 O6 Cu1 -10.4(6) .
O9 P3 O7 C27 54.1(6) .
O8 P3 O7 C27 -178.2(6) .
C7 P3 O7 C27 -63.8(6) .
O9 P3 O8 Cu1 126.0(3) 2_655
O7 P3 O8 Cu1 2.9(3) 2_655
C7 P3 O8 Cu1 -109.7(3) 2_655
O9 P3 O8 Cu1 -52.0(3) 4_575
O7 P3 O8 Cu1 -175.1(2) 4_575
C7 P3 O8 Cu1 72.3(3) 4_575
O8 P3 O9 Cu1 -37.6(4) 2
O7 P3 O9 Cu1 82.2(4) 2
C7 P3 O9 Cu1 -161.7(3) 2
O2 P1 C1 C6 -38.8(7) .
O3 P1 C1 C6 91.5(6) .
O1 P1 C1 C6 -155.8(6) .
O2 P1 C1 C2 148.9(6) .
O3 P1 C1 C2 -80.8(6) .
O1 P1 C1 C2 31.9(7) .
C6 C1 C2 C3 -1.5(11) .
P1 C1 C2 C3 170.9(6) .
C1 C2 C3 C4 -0.5(12) .
C2 C3 C4 C5 1.7(11) .
C2 C3 C4 C19 -176.0(7) .
C3 C4 C5 C6 -1.0(11) .
C19 C4 C5 C6 176.8(7) .
C4 C5 C6 C1 -1.0(12) .
C2 C1 C6 C5 2.2(11) .
P1 C1 C6 C5 -170.2(6) .
O9 P3 C7 C8 -39.6(5) .
O8 P3 C7 C8 -169.2(4) .
O7 P3 C7 C8 79.5(5) .
O9 P3 C7 C12 140.3(4) .
O8 P3 C7 C12 10.7(5) .
O7 P3 C7 C12 -100.6(4) .
C12 C7 C8 C9 -0.6(8) .
P3 C7 C8 C9 179.2(4) .
C7 C8 C9 C10 -0.6(9) .
C8 C9 C10 C11 0.9(9) .
C8 C9 C10 C21 -175.3(5) .
C9 C10 C11 C12 0.0(9) .
C21 C10 C11 C12 176.2(5) .
C10 C11 C12 C7 -1.2(9) .
C8 C7 C12 C11 1.5(8) .
P3 C7 C12 C11 -178.4(4) .
O5 P2 C13 C14 -128.9(5) .
O6 P2 C13 C14 1.9(6) .
O4 P2 C13 C14 120.5(5) .
O5 P2 C13 C18 54.1(5) .
O6 P2 C13 C18 -175.1(5) .
O4 P2 C13 C18 -56.5(5) .
C18 C13 C14 C15 -0.1(9) .
P2 C13 C14 C15 -177.2(5) .
C13 C14 C15 C16 1.0(10) .
C14 C15 C16 C17 -1.3(10) .
C14 C15 C16 C23 177.9(6) .
C15 C16 C17 C18 0.7(10) .
C23 C16 C17 C18 -178.4(6) .
C16 C17 C18 C13 0.1(10) .
C14 C13 C18 C17 -0.4(9) .
P2 C13 C18 C17 176.7(5) .
C3 C4 C19 C20 -44.1(10) .
C5 C4 C19 C20 138.2(7) .
C3 C4 C19 C24 134.3(7) .
C5 C4 C19 C24 -43.3(9) .
C24 C19 C20 C21 0.7(9) .
C4 C19 C20 C21 179.2(6) .
C19 C20 C21 C22 -0.9(9) .
C19 C20 C21 C10 177.8(6) .
C11 C10 C21 C20 -29.8(8) .
C9 C10 C21 C20 146.3(6) .
C11 C10 C21 C22 148.8(6) .
C9 C10 C21 C22 -35.1(8) .
C20 C21 C22 C23 0.5(9) .
C10 C21 C22 C23 -178.2(5) .
C21 C22 C23 C24 0.0(9) .
C21 C22 C23 C16 179.5(5) .
C15 C16 C23 C24 32.2(9) .
C17 C16 C23 C24 -148.6(6) .
C15 C16 C23 C22 -147.3(6) .
C17 C16 C23 C22 31.9(9) .
C22 C23 C24 C19 -0.2(9) .
C16 C23 C24 C19 -179.7(6) .
C20 C19 C24 C23 -0.1(9) .
C4 C19 C24 C23 -178.7(6) .
P1 O1 C25 C26A 133(2) .
P1 O1 C25 C26B -176.0(14) .
P3 O7 C27 C28 173.9(6) .
P2 O4 C29 C30 111.1(7) .
