#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/15/7221527.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_7221527
loop_
_publ_author_name
'Ling, Yajing'
'Song, Chengling'
'Feng, Yunlong'
'Zhang, Mingxing'
'He, Yabing'
_publ_section_title
;
 A metal--organic framework based on cyclotriphosphazene-functionalized
 hexacarboxylate for selective adsorption of CO2and C2H6over CH4at room
 temperature
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              6314
_journal_paper_doi               10.1039/C5CE00930H
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C42 H0 Cl0 Cu3 N3 O21 P3'
_chemical_formula_weight         1165.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-21 deposited with the CCDC.
2015-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                93.228(6)
_cell_angle_beta                 100.746(9)
_cell_angle_gamma                98.776(6)
_cell_formula_units_Z            2
_cell_length_a                   12.6305(12)
_cell_length_b                   14.5753(7)
_cell_length_c                   22.114(3)
_cell_measurement_temperature    100
_cell_volume                     3937.7(7)
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1860
_diffrn_reflns_av_sigmaI/netI    0.2491
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            41838
_diffrn_reflns_theta_full        74.73
_diffrn_reflns_theta_max         74.73
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    1.967
_exptl_absorpt_correction_T_max  21.966
_exptl_absorpt_correction_T_min  2.1075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.983
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1146
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         5.647
_refine_diff_density_min         -1.090
_refine_diff_density_rms         0.315
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         15694
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.2527
_refine_ls_R_factor_gt           0.1921
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4431
_refine_ls_wR_factor_ref         0.4910
_reflns_number_gt                5630
_reflns_number_total             15694
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00930h2.cif
_cod_data_source_block           6ppcu871-3
_cod_depositor_comments          'Adding full bibliography for 7221527.cif.'
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7221527
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O8 O 0.1286(9) 0.4391(8) 0.0628(5) 0.056(3) Uani 1 1 d .
C14 C 0.0515(13) 0.3891(11) 0.0799(8) 0.049(4) Uani 1 1 d U
Cu1 Cu -0.35453(14) 0.54721(10) 0.44246(10) 0.0304(5) Uani 1 1 d .
Cu2 Cu -0.39166(14) 0.53177(11) 0.32199(10) 0.0328(5) Uani 1 1 d .
Cu3 Cu 0.10488(17) -0.47381(11) -0.00021(10) 0.0377(5) Uani 1 1 d .
N1 N 0.0311(9) 0.0993(7) 0.3019(6) 0.0403(17) Uani 1 1 d U
N2 N 0.1301(9) 0.0415(7) 0.4068(6) 0.040(3) Uani 1 1 d U
N3 N 0.1714(8) -0.0266(7) 0.3012(5) 0.0275(13) Uani 1 1 d U
O1 O -0.2179(7) 0.5042(6) 0.4375(5) 0.037(2) Uani 1 1 d .
O2 O -0.2641(7) 0.4648(6) 0.3342(5) 0.044(3) Uani 1 1 d .
O3 O 0.0856(7) 0.2039(5) 0.4041(5) 0.041(2) Uani 1 1 d .
O4 O 0.3205(6) 0.0058(5) 0.3954(4) 0.0292(18) Uani 1 1 d U
O5 O 0.5139(7) 0.4131(5) 0.3294(4) 0.035(2) Uani 1 1 d .
O6 O 0.5718(7) 0.4188(5) 0.4332(5) 0.043(3) Uani 1 1 d .
O7 O 0.1589(7) 0.0926(6) 0.2211(5) 0.040(2) Uani 1 1 d .
O9 O -0.0527(8) 0.3951(7) 0.0627(5) 0.049(3) Uani 1 1 d .
O10 O -0.0668(7) 0.0807(5) 0.3927(5) 0.035(2) Uani 1 1 d .
O11 O -0.2890(8) -0.3279(5) 0.4344(4) 0.034(2) Uani 1 1 d .
O12 O -0.2967(7) -0.3479(6) 0.3302(4) 0.034(2) Uani 1 1 d .
O13 O 0.1738(7) -0.1230(5) 0.3962(4) 0.0279(17) Uani 1 1 d U
O14 O 0.4990(7) -0.4125(5) 0.4288(5) 0.038(2) Uani 1 1 d .
O15 O 0.4886(9) -0.3967(6) 0.3271(5) 0.047(3) Uani 1 1 d .
O16 O -0.0055(7) -0.0295(6) 0.2151(5) 0.046(3) Uani 1 1 d .
O17 O -0.0864(8) -0.4219(6) 0.0615(5) 0.048(3) Uani 1 1 d .
O18 O 0.0976(8) -0.3789(6) 0.0607(6) 0.050(3) Uani 1 1 d .
P1 P 0.0485(2) 0.10221(18) 0.37446(17) 0.0305(8) Uani 1 1 d .
P2 P 0.0900(3) 0.0341(2) 0.26313(17) 0.0320(7) Uani 1 1 d .
P3 P 0.1939(2) -0.02210(18) 0.37269(18) 0.0325(8) Uani 1 1 d .
C1 C -0.2056(9) 0.4618(8) 0.3876(7) 0.034(3) Uani 1 1 d .
C2 C -0.1242(4) 0.4011(4) 0.3898(3) 0.044(4) Uani 1 1 d G
C3 C -0.0723(4) 0.3803(4) 0.4473(3) 0.041(3) Uani 1 1 d GU
H3 H -0.0854 0.4093 0.4831 0.049 Uiso 1 1 calc R
C4 C -0.0008(4) 0.3163(3) 0.4514(2) 0.034(3) Uani 1 1 d G
H4 H 0.0340 0.3024 0.4898 0.041 Uiso 1 1 calc R
C5 C 0.0188(3) 0.2729(3) 0.3979(2) 0.028(2) Uani 1 1 d GU
C6 C -0.0332(3) 0.2937(3) 0.3403(2) 0.046(4) Uani 1 1 d G
H6 H -0.0201 0.2647 0.3045 0.056 Uiso 1 1 calc R
C7 C -0.1047(3) 0.3577(3) 0.3363(2) 0.039(3) Uani 1 1 d G
H7 H -0.1395 0.3716 0.2978 0.047 Uiso 1 1 calc R
C8 C 0.1287(4) 0.1698(3) 0.18936(18) 0.037(3) Uani 1 1 d G
C9 C 0.0213(4) 0.1760(4) 0.17107(18) 0.049(4) Uani 1 1 d G
H9 H -0.0332 0.1326 0.1813 0.058 Uiso 1 1 calc R
C10 C -0.0053(4) 0.2514(4) 0.13558(18) 0.055(5) Uani 1 1 d G
H10 H -0.0777 0.2591 0.1236 0.066 Uiso 1 1 calc R
C11 C 0.0744(5) 0.3107(5) 0.11979(19) 0.048(4) Uani 1 1 d G
C12 C 0.1864(5) 0.3038(4) 0.1410(2) 0.058(4) Uani 1 1 d GU
H12 H 0.2406 0.3480 0.1314 0.069 Uiso 1 1 calc R
C13 C 0.2161(4) 0.2315(4) 0.17616(19) 0.055(4) Uani 1 1 d G
H13 H 0.2886 0.2249 0.1897 0.066 Uiso 1 1 calc R
C15 C 0.3663(4) 0.0987(3) 0.3915(2) 0.032(3) Uani 1 1 d G
C16 C 0.3870(3) 0.1261(3) 0.3351(2) 0.051(4) Uani 1 1 d G
H16 H 0.3706 0.0831 0.3006 0.062 Uiso 1 1 calc R
C17 C 0.4323(3) 0.2179(3) 0.3302(2) 0.042(3) Uani 1 1 d G
H17 H 0.4462 0.2362 0.2925 0.051 Uiso 1 1 calc R
C18 C 0.4568(3) 0.2821(3) 0.3818(2) 0.037(2) Uani 1 1 d G
C19 C 0.4361(3) 0.2547(4) 0.4382(2) 0.036(3) Uani 1 1 d G
H19 H 0.4525 0.2977 0.4727 0.043 Uiso 1 1 calc R
C20 C 0.3908(4) 0.1629(4) 0.4431(2) 0.044(4) Uani 1 1 d G
H20 H 0.3769 0.1446 0.4808 0.053 Uiso 1 1 calc R
C21 C 0.5192(11) 0.3821(8) 0.3829(7) 0.037(2) Uani 1 1 d .
C22 C -0.1129(7) -0.0166(4) 0.3897(4) 0.039(3) Uani 1 1 d G
C23 C -0.1243(7) -0.0572(4) 0.4440(3) 0.037(3) Uani 1 1 d G
H23 H -0.0984 -0.0226 0.4820 0.044 Uiso 1 1 calc R
C24 C -0.1743(7) -0.1495(5) 0.4416(3) 0.026(2) Uani 1 1 d GU
H24 H -0.1819 -0.1767 0.4780 0.032 Uiso 1 1 calc R
C25 C -0.2130(6) -0.2012(4) 0.3849(4) 0.038(3) Uani 1 1 d G
C26 C -0.2016(7) -0.1606(5) 0.3306(3) 0.038(3) Uani 1 1 d G
H26 H -0.2274 -0.1952 0.2927 0.046 Uiso 1 1 calc R
C27 C -0.1516(7) -0.0683(5) 0.3330(3) 0.046(4) Uani 1 1 d G
H27 H -0.1440 -0.0411 0.2966 0.055 Uiso 1 1 calc R
C28 C -0.2690(9) -0.3007(8) 0.3843(7) 0.032(3) Uani 1 1 d .
C29 C 0.2375(6) -0.1896(5) 0.3860(4) 0.029(3) Uani 1 1 d GU
C30 C 0.2686(7) -0.2386(5) 0.4367(3) 0.035(3) Uani 1 1 d GU
H30 H 0.2433 -0.2277 0.4729 0.042 Uiso 1 1 calc R
C31 C 0.3375(7) -0.3037(5) 0.4333(3) 0.039(3) Uani 1 1 d G
H31 H 0.3582 -0.3365 0.4673 0.047 Uiso 1 1 calc R
C32 C 0.3753(6) -0.3199(5) 0.3792(4) 0.031(3) Uani 1 1 d GU
C33 C 0.3442(7) -0.2710(5) 0.3285(3) 0.035(3) Uani 1 1 d G
H33 H 0.3695 -0.2818 0.2923 0.042 Uiso 1 1 calc R
C34 C 0.2753(7) -0.2059(5) 0.3319(3) 0.045(4) Uani 1 1 d G
H34 H 0.2546 -0.1731 0.2979 0.054 Uiso 1 1 calc R
C35 C 0.4605(10) -0.3829(8) 0.3792(6) 0.031(3) Uani 1 1 d U
C36 C 0.0036(8) -0.1128(5) 0.1853(5) 0.044(3) Uani 1 1 d G
C37 C -0.0911(7) -0.1788(7) 0.1697(5) 0.066(5) Uani 1 1 d G
H37 H -0.1546 -0.1676 0.1822 0.079 Uiso 1 1 calc R
C38 C -0.0909(6) -0.2615(6) 0.1352(5) 0.060(5) Uani 1 1 d G
H38 H -0.1543 -0.3056 0.1247 0.071 Uiso 1 1 calc R
C39 C 0.0040(7) -0.2782(5) 0.1164(4) 0.040(3) Uani 1 1 d GU
C40 C 0.0987(6) -0.2122(6) 0.1321(5) 0.040(3) Uani 1 1 d G
H40 H 0.1621 -0.2234 0.1195 0.048 Uiso 1 1 calc R
C41 C 0.0984(7) -0.1295(5) 0.1665(5) 0.070(6) Uani 1 1 d G
H41 H 0.1618 -0.0854 0.1770 0.084 Uiso 1 1 calc R
C42 C 0.0108(18) -0.3645(8) 0.0766(7) 0.066(6) Uani 1 1 d .
O1W O -0.4210(7) 0.5204(6) 0.2244(5) 0.0403(17) Uani 1 1 d U
O2W O -0.3296(7) 0.5515(5) 0.5403(4) 0.0275(13) Uani 1 1 d U
O3W O 0.2762(10) -0.4285(8) -0.0015(6) 0.066(3) Uani 1 1 d .
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'
Cl Cl 0.3639 0.7018 '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'
N N 0.0311 0.0180 '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'
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
C14 O8 Cu3 122.7(10) . 1_565
O8 C14 O9 124.9(14) . .
O8 C14 C11 120.0(13) . .
O9 C14 C11 115.0(12) . .
O11 Cu1 O6 168.8(4) 1_565 1_455
O11 Cu1 O1 90.2(4) 1_565 .
O6 Cu1 O1 89.7(4) 1_455 .
O11 Cu1 O14 89.2(4) 1_565 1_465
O6 Cu1 O14 88.7(4) 1_455 1_465
O1 Cu1 O14 168.3(4) . 1_465
O11 Cu1 O2W 99.3(4) 1_565 .
O6 Cu1 O2W 91.9(4) 1_455 .
O1 Cu1 O2W 94.6(4) . .
O14 Cu1 O2W 97.0(4) 1_465 .
O11 Cu1 Cu2 84.2(3) 1_565 .
O6 Cu1 Cu2 84.6(3) 1_455 .
O1 Cu1 Cu2 85.6(3) . .
O14 Cu1 Cu2 82.8(3) 1_465 .
O2W Cu1 Cu2 176.5(2) . .
O12 Cu2 O15 86.3(4) 1_565 1_465
O12 Cu2 O5 170.0(4) 1_565 1_455
O15 Cu2 O5 91.7(4) 1_465 1_455
O12 Cu2 O2 91.7(4) 1_565 .
O15 Cu2 O2 169.1(5) 1_465 .
O5 Cu2 O2 88.5(4) 1_455 .
O12 Cu2 O1W 94.0(4) 1_565 .
O15 Cu2 O1W 94.3(4) 1_465 .
O5 Cu2 O1W 95.9(4) 1_455 .
O2 Cu2 O1W 96.5(4) . .
O12 Cu2 Cu1 85.5(3) 1_565 .
O15 Cu2 Cu1 85.7(3) 1_465 .
O5 Cu2 Cu1 84.6(3) 1_455 .
O2 Cu2 Cu1 83.5(3) . .
O1W Cu2 Cu1 179.5(3) . .
O18 Cu3 O9 88.4(5) . 2
O18 Cu3 O17 170.2(4) . 2_545
O9 Cu3 O17 91.4(5) 2 2_545
O18 Cu3 O8 90.8(5) . 1_545
O9 Cu3 O8 169.3(5) 2 1_545
O17 Cu3 O8 87.6(5) 2_545 1_545
O18 Cu3 O3W 95.1(5) . .
O9 Cu3 O3W 94.5(5) 2 .
O17 Cu3 O3W 94.8(5) 2_545 .
O8 Cu3 O3W 96.2(5) 1_545 .
O18 Cu3 Cu3 84.6(3) . 2_545
O9 Cu3 Cu3 84.4(3) 2 2_545
O17 Cu3 Cu3 85.5(3) 2_545 2_545
O8 Cu3 Cu3 84.9(3) 1_545 2_545
O3W Cu3 Cu3 178.9(4) . 2_545
P1 N1 P2 121.7(7) . .
P1 N2 P3 125.1(9) . .
P3 N3 P2 122.0(6) . .
C1 O1 Cu1 120.6(8) . .
C1 O2 Cu2 121.9(9) . .
C5 O3 P1 123.8(6) . .
C15 O4 P3 117.1(5) . .
C21 O5 Cu2 118.5(9) . 1_655
C21 O6 Cu1 121.3(9) . 1_655
C8 O7 P2 125.8(6) . .
C14 O9 Cu3 122.8(10) . 2
C22 O10 P1 115.6(6) . .
C28 O11 Cu1 123.0(8) . 1_545
C28 O12 Cu2 118.7(8) . 1_545
C29 O13 P3 122.2(7) . .
C35 O14 Cu1 121.2(9) . 1_645
C35 O15 Cu2 119.4(9) . 1_645
C36 O16 P2 124.8(8) . .
C42 O17 Cu3 119.4(11) . 2_545
C42 O18 Cu3 124.1(10) . .
O3 P1 N2 107.9(6) . .
O3 P1 O10 99.7(5) . .
N2 P1 O10 112.4(6) . .
O3 P1 N1 110.6(6) . .
N2 P1 N1 116.6(6) . .
O10 P1 N1 108.4(6) . .
O16 P2 O7 104.0(6) . .
O16 P2 N1 105.5(5) . .
O7 P2 N1 111.4(5) . .
O16 P2 N3 111.8(5) . .
O7 P2 N3 106.0(5) . .
N1 P2 N3 117.4(6) . .
N3 P3 O4 106.8(5) . .
N3 P3 N2 117.1(6) . .
O4 P3 N2 111.6(6) . .
N3 P3 O13 111.3(5) . .
O4 P3 O13 100.9(4) . .
N2 P3 O13 107.9(5) . .
O1 C1 O2 124.9(11) . .
O1 C1 C2 119.9(10) . .
O2 C1 C2 115.2(12) . .
C3 C2 C7 120.0 . .
C3 C2 C1 118.3(6) . .
C7 C2 C1 121.5(6) . .
C2 C3 C4 120.0 . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C5 C4 C3 120.0 . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C6 C5 C4 120.0 . .
C6 C5 O3 121.8(5) . .
C4 C5 O3 118.1(5) . .
C5 C6 C7 120.0 . .
C5 C6 H6 120.0 . .
C7 C6 H6 120.0 . .
C6 C7 C2 120.0 . .
C6 C7 H7 120.0 . .
C2 C7 H7 120.0 . .
C9 C8 C13 125.2 . .
C9 C8 O7 119.9(4) . .
C13 C8 O7 114.8(4) . .
C8 C9 C10 117.8 . .
C8 C9 H9 121.1 . .
C10 C9 H9 121.1 . .
C11 C10 C9 119.7 . .
C11 C10 H10 120.1 . .
C9 C10 H10 120.1 . .
C10 C11 C12 121.0 . .
C10 C11 C14 122.3(7) . .
C12 C11 C14 116.6(7) . .
C13 C12 C11 121.0 . .
C13 C12 H12 119.5 . .
C11 C12 H12 119.5 . .
C8 C13 C12 115.1 . .
C8 C13 H13 122.5 . .
C12 C13 H13 122.5 . .
C16 C15 C20 120.0 . .
C16 C15 O4 119.0(4) . .
C20 C15 O4 121.0(4) . .
C17 C16 C15 120.0 . .
C17 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
C18 C17 C16 120.0 . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C17 C18 C19 120.0 . .
C17 C18 C21 123.7(6) . .
C19 C18 C21 115.9(6) . .
C18 C19 C20 120.0 . .
C18 C19 H19 120.0 . .
C20 C19 H19 120.0 . .
C19 C20 C15 120.0 . .
C19 C20 H20 120.0 . .
C15 C20 H20 120.0 . .
O6 C21 O5 128.8(12) . .
O6 C21 C18 116.9(11) . .
O5 C21 C18 114.1(11) . .
C23 C22 C27 120.0 . .
C23 C22 O10 119.3(7) . .
C27 C22 O10 120.6(7) . .
C22 C23 C24 120.0 . .
C22 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
C23 C24 C25 120.0 . .
C23 C24 H24 120.0 . .
C25 C24 H24 120.0 . .
C26 C25 C24 120.0 . .
C26 C25 C28 121.7(7) . .
C24 C25 C28 118.3(7) . .
C25 C26 C27 120.0 . .
C25 C26 H26 120.0 . .
C27 C26 H26 120.0 . .
C26 C27 C22 120.0 . .
C26 C27 H27 120.0 . .
C22 C27 H27 120.0 . .
O11 C28 O12 126.7(12) . .
O11 C28 C25 117.5(11) . .
O12 C28 C25 115.6(11) . .
O13 C29 C30 114.6(6) . .
O13 C29 C34 125.3(6) . .
C30 C29 C34 120.0 . .
C31 C30 C29 120.0 . .
C31 C30 H30 120.0 . .
C29 C30 H30 120.0 . .
C30 C31 C32 120.0 . .
C30 C31 H31 120.0 . .
C32 C31 H31 120.0 . .
C31 C32 C33 120.0 . .
C31 C32 C35 118.7(7) . .
C33 C32 C35 120.9(7) . .
C34 C33 C32 120.0 . .
C34 C33 H33 120.0 . .
C32 C33 H33 120.0 . .
C33 C34 C29 120.0 . .
C33 C34 H34 120.0 . .
C29 C34 H34 120.0 . .
O14 C35 O15 126.6(13) . .
O14 C35 C32 118.4(11) . .
O15 C35 C32 115.0(11) . .
O16 C36 C37 116.5(7) . .
O16 C36 C41 123.3(7) . .
C37 C36 C41 120.0 . .
C36 C37 C38 120.0 . .
C36 C37 H37 120.0 . .
C38 C37 H37 120.0 . .
C39 C38 C37 120.0 . .
C39 C38 H38 120.0 . .
C37 C38 H38 120.0 . .
C38 C39 C40 120.0 . .
C38 C39 C42 123.7(10) . .
C40 C39 C42 116.2(11) . .
C41 C40 C39 120.0 . .
C41 C40 H40 120.0 . .
C39 C40 H40 120.0 . .
C40 C41 C36 120.0 . .
C40 C41 H41 120.0 . .
C36 C41 H41 120.0 . .
O18 C42 O17 125.5(13) . .
O18 C42 C39 122.8(15) . .
O17 C42 C39 111.7(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O8 C14 1.255(18) .
O8 Cu3 1.950(10) 1_565
C14 O9 1.318(19) .
C14 C11 1.511(16) .
Cu1 O11 1.914(8) 1_565
Cu1 O6 1.940(8) 1_455
Cu1 O1 1.944(8) .
Cu1 O14 2.000(9) 1_465
Cu1 O2W 2.124(8) .
Cu1 Cu2 2.608(3) .
Cu2 O12 1.946(9) 1_565
Cu2 O15 1.980(10) 1_465
Cu2 O5 1.979(9) 1_455
Cu2 O2 1.992(9) .
Cu2 O1W 2.114(11) .
Cu3 O18 1.900(10) .
Cu3 O9 1.932(10) 2
Cu3 O17 1.935(10) 2_545
Cu3 O8 1.950(10) 1_545
Cu3 O3W 2.170(12) .
Cu3 Cu3 2.645(4) 2_545
N1 P1 1.576(13) .
N1 P2 1.598(12) .
N2 P1 1.559(11) .
N2 P3 1.566(11) .
N3 P3 1.549(11) .
N3 P2 1.609(10) .
O1 C1 1.281(17) .
O2 C1 1.278(16) .
O3 C5 1.406(8) .
O3 P1 1.552(8) .
O4 C15 1.402(9) .
O4 P3 1.567(8) .
O5 C21 1.282(17) .
O5 Cu2 1.979(9) 1_655
O6 C21 1.231(18) .
O6 Cu1 1.940(8) 1_655
O7 C8 1.423(9) .
O7 P2 1.585(9) .
O9 Cu3 1.932(10) 2
O10 C22 1.442(8) .
O10 P1 1.573(8) .
O11 C28 1.253(16) .
O11 Cu1 1.914(8) 1_545
O12 C28 1.306(16) .
O12 Cu2 1.946(9) 1_545
O13 C29 1.387(9) .
O13 P3 1.586(8) .
O14 C35 1.242(16) .
O14 Cu1 2.000(9) 1_645
O15 C35 1.281(16) .
O15 Cu2 1.980(10) 1_645
O16 C36 1.379(10) .
O16 P2 1.585(11) .
O17 C42 1.35(2) .
O17 Cu3 1.935(10) 2_545
O18 C42 1.26(2) .
C1 C2 1.451(12) .
C2 C3 1.3900 .
C2 C7 1.3900 .
C3 C4 1.3900 .
C3 H3 0.9300 .
C4 C5 1.3900 .
C4 H4 0.9300 .
C5 C6 1.3900 .
C6 C7 1.3900 .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.3596 .
C8 C13 1.3995 .
C9 C10 1.4319 .
C9 H9 0.9300 .
C10 C11 1.3340 .
C10 H10 0.9300 .
C11 C12 1.4262 .
C12 C13 1.4003 .
C12 H12 0.9300 .
C13 H13 0.9300 .
C15 C16 1.3900 .
C15 C20 1.3900 .
C16 C17 1.3900 .
C16 H16 0.9300 .
C17 C18 1.3900 .
C17 H17 0.9300 .
C18 C19 1.3900 .
C18 C21 1.544(13) .
C19 C20 1.3900 .
C19 H19 0.9300 .
C20 H20 0.9300 .
C22 C23 1.3900 .
C22 C27 1.3900 .
C23 C24 1.3900 .
C23 H23 0.9300 .
C24 C25 1.3900 .
C24 H24 0.9300 .
C25 C26 1.3900 .
C25 C28 1.511(13) .
C26 C27 1.3900 .
C26 H26 0.9300 .
C27 H27 0.9300 .
C29 C30 1.3900 .
C29 C34 1.3900 .
C30 C31 1.3900 .
C30 H30 0.9300 .
C31 C32 1.3900 .
C31 H31 0.9300 .
C32 C33 1.3900 .
C32 C35 1.518(13) .
C33 C34 1.3900 .
C33 H33 0.9300 .
C34 H34 0.9300 .
C36 C37 1.3900 .
C36 C41 1.3900 .
C37 C38 1.3900 .
C37 H37 0.9300 .
C38 C39 1.3900 .
C38 H38 0.9300 .
C39 C40 1.3900 .
C39 C42 1.517(17) .
C40 C41 1.3900 .
C40 H40 0.9300 .
C41 H41 0.9300 .
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_4
Cu3 O8 C14 O9 -7(2) 1_565 .
Cu3 O8 C14 C11 168.6(8) 1_565 .
O11 Cu1 Cu2 O12 10.0(4) 1_565 1_565
O6 Cu1 Cu2 O12 -170.7(4) 1_455 1_565
O1 Cu1 Cu2 O12 -80.6(3) . 1_565
O14 Cu1 Cu2 O12 99.9(3) 1_465 1_565
O2W Cu1 Cu2 O12 -174(4) . 1_565
O11 Cu1 Cu2 O15 -76.6(4) 1_565 1_465
O6 Cu1 Cu2 O15 102.7(4) 1_455 1_465
O1 Cu1 Cu2 O15 -167.2(4) . 1_465
O14 Cu1 Cu2 O15 13.4(4) 1_465 1_465
O2W Cu1 Cu2 O15 99(4) . 1_465
O11 Cu1 Cu2 O5 -168.7(4) 1_565 1_455
O6 Cu1 Cu2 O5 10.6(4) 1_455 1_455
O1 Cu1 Cu2 O5 100.7(3) . 1_455
O14 Cu1 Cu2 O5 -78.7(3) 1_465 1_455
O2W Cu1 Cu2 O5 7(4) . 1_455
O11 Cu1 Cu2 O2 102.2(4) 1_565 .
O6 Cu1 Cu2 O2 -78.5(4) 1_455 .
O1 Cu1 Cu2 O2 11.6(3) . .
O14 Cu1 Cu2 O2 -167.8(3) 1_465 .
O2W Cu1 Cu2 O2 -82(4) . .
O11 Cu1 Cu2 O1W 6(33) 1_565 .
O6 Cu1 Cu2 O1W -175(100) 1_455 .
O1 Cu1 Cu2 O1W -85(33) . .
O14 Cu1 Cu2 O1W 96(33) 1_465 .
O2W Cu1 Cu2 O1W -178(100) . .
O11 Cu1 O1 C1 -103.1(8) 1_565 .
O6 Cu1 O1 C1 65.7(9) 1_455 .
O14 Cu1 O1 C1 -16(2) 1_465 .
O2W Cu1 O1 C1 157.6(8) . .
Cu2 Cu1 O1 C1 -19.0(8) . .
O12 Cu2 O2 C1 77.2(9) 1_565 .
O15 Cu2 O2 C1 -2(3) 1_465 .
O5 Cu2 O2 C1 -92.8(9) 1_455 .
O1W Cu2 O2 C1 171.4(8) . .
Cu1 Cu2 O2 C1 -8.1(8) . .
O8 C14 O9 Cu3 7(2) . 2
C11 C14 O9 Cu3 -168.5(8) . 2
O9 Cu3 O18 C42 78.4(12) 2 .
O17 Cu3 O18 C42 -10(4) 2_545 .
O8 Cu3 O18 C42 -90.9(12) 1_545 .
O3W Cu3 O18 C42 172.8(12) . .
Cu3 Cu3 O18 C42 -6.1(11) 2_545 .
C5 O3 P1 N2 -163.8(8) . .
C5 O3 P1 O10 -46.4(9) . .
C5 O3 P1 N1 67.6(10) . .
P3 N2 P1 O3 -126.0(8) . .
P3 N2 P1 O10 125.1(8) . .
P3 N2 P1 N1 -0.8(11) . .
C22 O10 P1 O3 -161.7(8) . .
C22 O10 P1 N2 -47.6(10) . .
C22 O10 P1 N1 82.7(8) . .
P2 N1 P1 O3 126.3(7) . .
P2 N1 P1 N2 2.6(10) . .
P2 N1 P1 O10 -125.4(7) . .
C36 O16 P2 O7 82.7(11) . .
C36 O16 P2 N1 -160.0(10) . .
C36 O16 P2 N3 -31.3(12) . .
C8 O7 P2 O16 76.0(9) . .
C8 O7 P2 N1 -37.2(11) . .
C8 O7 P2 N3 -166.0(8) . .
P1 N1 P2 O16 123.4(8) . .
P1 N1 P2 O7 -124.4(7) . .
P1 N1 P2 N3 -1.8(10) . .
P3 N3 P2 O16 -122.8(7) . .
P3 N3 P2 O7 124.5(7) . .
P3 N3 P2 N1 -0.8(10) . .
P2 N3 P3 O4 -123.5(7) . .
P2 N3 P3 N2 2.4(10) . .
P2 N3 P3 O13 127.2(7) . .
C15 O4 P3 N3 73.7(7) . .
C15 O4 P3 N2 -55.4(9) . .
C15 O4 P3 O13 -169.8(6) . .
P1 N2 P3 N3 -1.6(11) . .
P1 N2 P3 O4 121.9(8) . .
P1 N2 P3 O13 -128.1(8) . .
C29 O13 P3 N3 65.2(9) . .
C29 O13 P3 O4 -47.9(9) . .
C29 O13 P3 N2 -165.0(8) . .
Cu1 O1 C1 O2 19.3(15) . .
Cu1 O1 C1 C2 -157.2(7) . .
Cu2 O2 C1 O1 -3.9(15) . .
Cu2 O2 C1 C2 172.8(6) . .
O1 C1 C2 C3 9.0(11) . .
O2 C1 C2 C3 -167.9(7) . .
O1 C1 C2 C7 -176.6(7) . .
O2 C1 C2 C7 6.6(11) . .
C7 C2 C3 C4 0.0 . .
C1 C2 C3 C4 174.5(6) . .
C2 C3 C4 C5 0.0 . .
C3 C4 C5 C6 0.0 . .
C3 C4 C5 O3 -175.6(4) . .
P1 O3 C5 C6 -53.2(9) . .
P1 O3 C5 C4 122.3(7) . .
C4 C5 C6 C7 0.0 . .
O3 C5 C6 C7 175.5(4) . .
C5 C6 C7 C2 0.0 . .
C3 C2 C7 C6 0.0 . .
C1 C2 C7 C6 -174.4(6) . .
P2 O7 C8 C9 -28.1(11) . .
P2 O7 C8 C13 155.8(6) . .
C13 C8 C9 C10 -0.2 . .
O7 C8 C9 C10 -175.7(5) . .
C8 C9 C10 C11 2.4 . .
C9 C10 C11 C12 -4.1 . .
C9 C10 C11 C14 177.1(8) . .
O8 C14 C11 C10 -175.1(11) . .
O9 C14 C11 C10 0.8(16) . .
O8 C14 C11 C12 6.0(17) . .
O9 C14 C11 C12 -178.0(10) . .
C10 C11 C12 C13 3.7 . .
C14 C11 C12 C13 -177.5(7) . .
C9 C8 C13 C12 -0.3 . .
O7 C8 C13 C12 175.5(5) . .
C11 C12 C13 C8 -1.4 . .
P3 O4 C15 C16 -80.7(6) . .
P3 O4 C15 C20 99.3(6) . .
C20 C15 C16 C17 0.0 . .
O4 C15 C16 C17 180.0(4) . .
C15 C16 C17 C18 0.0 . .
C16 C17 C18 C19 0.0 . .
C16 C17 C18 C21 172.7(6) . .
C17 C18 C19 C20 0.0 . .
C21 C18 C19 C20 -173.2(5) . .
C18 C19 C20 C15 0.0 . .
C16 C15 C20 C19 0.0 . .
O4 C15 C20 C19 -180.0(4) . .
Cu1 O6 C21 O5 9.5(18) 1_655 .
Cu1 O6 C21 C18 -175.5(6) 1_655 .
Cu2 O5 C21 O6 4.6(17) 1_655 .
Cu2 O5 C21 C18 -170.5(6) 1_655 .
C17 C18 C21 O6 -152.6(8) . .
C19 C18 C21 O6 20.3(12) . .
C17 C18 C21 O5 23.2(11) . .
C19 C18 C21 O5 -163.9(7) . .
P1 O10 C22 C23 112.2(7) . .
P1 O10 C22 C27 -71.5(9) . .
C27 C22 C23 C24 0.0 . .
O10 C22 C23 C24 176.3(8) . .
C22 C23 C24 C25 0.0 . .
C23 C24 C25 C26 0.0 . .
C23 C24 C25 C28 -178.7(8) . .
C24 C25 C26 C27 0.0 . .
C28 C25 C26 C27 178.6(8) . .
C25 C26 C27 C22 0.0 . .
C23 C22 C27 C26 0.0 . .
O10 C22 C27 C26 -176.3(8) . .
Cu1 O11 C28 O12 6.2(16) 1_545 .
Cu1 O11 C28 C25 -177.6(6) 1_545 .
Cu2 O12 C28 O11 7.1(15) 1_545 .
Cu2 O12 C28 C25 -169.2(6) 1_545 .
C26 C25 C28 O11 -170.6(8) . .
C24 C25 C28 O11 8.1(12) . .
C26 C25 C28 O12 6.1(11) . .
C24 C25 C28 O12 -175.3(7) . .
P3 O13 C29 C30 136.5(6) . .
P3 O13 C29 C34 -39.8(10) . .
O13 C29 C30 C31 -176.5(7) . .
C34 C29 C30 C31 0.0 . .
C29 C30 C31 C32 0.0 . .
C30 C31 C32 C33 0.0 . .
C30 C31 C32 C35 173.0(8) . .
C31 C32 C33 C34 0.0 . .
C35 C32 C33 C34 -172.8(9) . .
C32 C33 C34 C29 0.0 . .
O13 C29 C34 C33 176.1(8) . .
C30 C29 C34 C33 0.0 . .
Cu1 O14 C35 O15 20.4(18) 1_645 .
Cu1 O14 C35 C32 -156.4(7) 1_645 .
Cu2 O15 C35 O14 -2.3(18) 1_645 .
Cu2 O15 C35 C32 174.6(7) 1_645 .
C31 C32 C35 O14 -4.9(14) . .
C33 C32 C35 O14 168.0(9) . .
C31 C32 C35 O15 177.9(8) . .
C33 C32 C35 O15 -9.2(14) . .
P2 O16 C36 C37 150.2(8) . .
P2 O16 C36 C41 -35.1(14) . .
O16 C36 C37 C38 174.9(10) . .
C41 C36 C37 C38 0.0 . .
C36 C37 C38 C39 0.0 . .
C37 C38 C39 C40 0.0 . .
C37 C38 C39 C42 -177.4(10) . .
C38 C39 C40 C41 0.0 . .
C42 C39 C40 C41 177.6(9) . .
C39 C40 C41 C36 0.0 . .
O16 C36 C41 C40 -174.5(11) . .
C37 C36 C41 C40 0.0 . .
Cu3 O18 C42 O17 12(2) . .
Cu3 O18 C42 C39 -168.6(9) . .
Cu3 O17 C42 O18 -10.2(19) 2_545 .
Cu3 O17 C42 C39 170.0(8) 2_545 .
C38 C39 C42 O18 -179.2(11) . .
C40 C39 C42 O18 3.3(16) . .
C38 C39 C42 O17 0.6(15) . .
C40 C39 C42 O17 -176.9(9) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.034 -0.008 0.000 1578 681 ' '
2 0.283 0.958 0.509 7 4 ' '
3 0.505 1.001 0.500 63 28 ' '
4 0.735 0.039 0.491 6 3 ' '
