#------------------------------------------------------------------------------
#$Date: 2020-03-05 02:05:00 +0200 (Thu, 05 Mar 2020) $
#$Revision: 248931 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/33/7703311.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_7703311
loop_
_publ_author_name
'Santra, Biswajit'
'Kalita, Pankaj'
'Chandra, Shubhadeep'
'Mandal, Debdeep'
'Kumar, Vierandra'
'Narayanan, Ramakirushnan Surya'
'Dey, Atanu'
'Chrysochos, Nicolas'
'Huch, Volker'
'Biswas, Sourav'
'Ghoshal, Debajyoti'
'Sañudo, E Carolina'
'Sarkar, Biprajit'
'Schulzke, Carola'
'Chandrasekhar, Vadapalli'
'Jana, Anukul'
_publ_section_title
;
 Molecular enneanuclear CuII phosphates containing planar
 hexanuclear and trinuclear sub-units: syntheses, structures, and
 magnetism.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2527
_journal_page_last               2536
_journal_paper_doi               10.1039/c9dt04584h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C167 H167 Cu9 N15 O23 P4'
_chemical_formula_weight         3447.89
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-04-06 deposited with the CCDC.	2020-01-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   31.5291(7)
_cell_length_b                   31.5291(7)
_cell_length_c                   28.0882(10)
_cell_measurement_reflns_used    7947
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.3540
_cell_measurement_theta_min      3.4110
_cell_volume                     24181.2(11)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_molecular_graphics    'XP Version 5.1 by Bruker AXS 1998'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2016 (Sheldrick, 2016)'
_diffrn_ambient_temperature      150.01(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0653
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            21569
_diffrn_reflns_point_group_measured_fraction_full 0.870
_diffrn_reflns_point_group_measured_fraction_max 0.742
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.120
_diffrn_reflns_theta_min         3.262
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.274
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43d (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       block
_exptl_crystal_F_000             10674
_refine_diff_density_max         1.066
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details
;
 Flack x determined using 2929 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         10717
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0483P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1002
_reflns_Friedel_coverage         0.656
_reflns_Friedel_fraction_full    0.743
_reflns_Friedel_fraction_max     0.588
_reflns_number_gt                8742
_reflns_number_total             10717
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04584h2.cif
_cod_data_source_block           BS-187
_cod_depositor_comments
'Adding full bibliography for 7703310--7703313.cif.'
_cod_original_cell_volume        24181.2(14)
_cod_database_code               7703311
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'-y, -x, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'-y+2/3, -x+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
'-y+1/3, -x+2/3, z+7/6'
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
Cu1 Cu 0.46070(2) 0.61904(2) 0.51550(3) 0.02987(17) Uani 1 1 d . . .
Cu2 Cu 0.35030(2) 0.61610(2) 0.41813(2) 0.02577(15) Uani 1 1 d . . .
Cu3 Cu 0.44824(2) 0.71862(2) 0.51298(3) 0.02705(15) Uani 1 1 d . . .
P1 P 0.35933(5) 0.53679(5) 0.48030(6) 0.0281(3) Uani 1 1 d . . .
P2 P 0.333333 0.666667 0.53136(9) 0.0240(5) Uani 1 3 d S T P
O1 O 0.34808(12) 0.48509(12) 0.45744(16) 0.0338(10) Uani 1 1 d . . .
O2 O 0.36880(13) 0.56961(13) 0.43780(15) 0.0327(9) Uani 1 1 d . . .
O3 O 0.47505(13) 0.78910(12) 0.50797(16) 0.0353(10) Uani 1 1 d . . .
O4 O 0.40436(13) 0.55347(13) 0.51068(16) 0.0342(9) Uani 1 1 d . . .
O5 O 0.50447(14) 0.59082(14) 0.51853(16) 0.0393(10) Uani 1 1 d . . .
O6 O 0.32651(13) 0.61768(14) 0.51500(18) 0.0417(11) Uani 1 1 d . . .
O7 O 0.333333 0.666667 0.5875(3) 0.061(2) Uani 1 3 d S T P
O8 O 0.42473(14) 0.65109(13) 0.52282(16) 0.0320(9) Uani 1 1 d D . .
H8O H 0.3955(10) 0.634(2) 0.522(3) 0.05(2) Uiso 1 1 d D . .
O9 O 0.333333 0.666667 0.4033(2) 0.0254(13) Uani 1 3 d DS T P
H9O H 0.333333 0.666667 0.3734(10) 0.04(3) Uiso 1 3 d DS . P
N1 N 0.51777(17) 0.68460(17) 0.5136(2) 0.0417(13) Uani 1 1 d . . .
N2 N 0.51221(16) 0.72441(16) 0.5122(2) 0.0423(14) Uani 1 1 d . . .
N3 N 0.41851(16) 0.66612(17) 0.40925(17) 0.0293(11) Uani 1 1 d . . .
N4 N 0.28129(16) 0.56748(16) 0.40976(17) 0.0305(11) Uani 1 1 d . . .
N5 N 0.52218(17) 0.53337(17) 0.54200(18) 0.0358(12) Uani 1 1 d . . .
C1 C 0.3799(2) 0.46622(19) 0.4589(2) 0.0328(13) Uani 1 1 d . . .
C2 C 0.37207(19) 0.43184(19) 0.4937(2) 0.0317(13) Uani 1 1 d . . .
C3 C 0.4025(2) 0.4115(2) 0.4940(2) 0.0385(15) Uani 1 1 d . . .
H3 H 0.398124 0.388548 0.518086 0.046 Uiso 1 1 calc R U .
C4 C 0.4388(2) 0.4236(2) 0.4605(2) 0.0361(14) Uani 1 1 d . . .
C5 C 0.44437(19) 0.4576(2) 0.4252(2) 0.0361(14) Uani 1 1 d . . .
H5 H 0.468520 0.465729 0.401242 0.043 Uiso 1 1 calc R U .
C6 C 0.4157(2) 0.47979(19) 0.4241(2) 0.0347(14) Uani 1 1 d . . .
C7 C 0.3300(2) 0.4154(2) 0.5290(2) 0.0379(15) Uani 1 1 d . . .
H7 H 0.320534 0.441313 0.528877 0.045 Uiso 1 1 calc R U .
C8 C 0.3473(2) 0.4140(3) 0.5793(3) 0.0492(17) Uani 1 1 d . . .
C9 C 0.3404(3) 0.3717(3) 0.6005(3) 0.070(2) Uani 1 1 d . . .
H9 H 0.323756 0.341860 0.583209 0.084 Uiso 1 1 calc R U .
C10 C 0.3563(4) 0.3711(5) 0.6450(4) 0.104(4) Uani 1 1 d . . .
H10 H 0.350599 0.341125 0.658832 0.125 Uiso 1 1 calc R U .
C11 C 0.3811(4) 0.4144(7) 0.6703(4) 0.122(6) Uani 1 1 d . . .
H11 H 0.392397 0.414032 0.701576 0.146 Uiso 1 1 calc R U .
C12 C 0.3891(3) 0.4560(6) 0.6516(4) 0.109(5) Uani 1 1 d . . .
H12 H 0.406122 0.485372 0.669575 0.130 Uiso 1 1 calc R U .
C13 C 0.3723(2) 0.4576(4) 0.6043(3) 0.084(3) Uani 1 1 d . . .
H13 H 0.378223 0.487618 0.590694 0.100 Uiso 1 1 calc R U .
C14 C 0.2842(2) 0.3677(2) 0.5146(2) 0.0361(14) Uani 1 1 d . . .
C15 C 0.2840(2) 0.3368(2) 0.4804(3) 0.0455(16) Uani 1 1 d . . .
H15 H 0.313623 0.345570 0.463991 0.055 Uiso 1 1 calc R U .
C16 C 0.2422(3) 0.2930(2) 0.4687(3) 0.059(2) Uani 1 1 d . . .
H16 H 0.243128 0.272169 0.444819 0.071 Uiso 1 1 calc R U .
C17 C 0.1995(3) 0.2806(3) 0.4926(3) 0.062(2) Uani 1 1 d . . .
H17 H 0.170457 0.250979 0.484940 0.075 Uiso 1 1 calc R U .
C18 C 0.1983(2) 0.3099(3) 0.5268(3) 0.058(2) Uani 1 1 d . . .
H18 H 0.168479 0.301062 0.542854 0.070 Uiso 1 1 calc R U .
C19 C 0.2409(2) 0.3533(2) 0.5387(2) 0.0433(15) Uani 1 1 d . . .
H19 H 0.240125 0.373213 0.563724 0.052 Uiso 1 1 calc R U .
C20 C 0.4691(2) 0.3981(2) 0.4595(3) 0.0454(16) Uani 1 1 d . . .
H20 H 0.466254 0.382803 0.491469 0.054 Uiso 1 1 calc R U .
C21 C 0.4477(3) 0.3576(3) 0.4231(4) 0.077(3) Uani 1 1 d . . .
H21A H 0.412886 0.335691 0.429948 0.116 Uiso 1 1 calc R U .
H21B H 0.451180 0.371824 0.391259 0.116 Uiso 1 1 calc R U .
H21C H 0.465006 0.339105 0.424219 0.116 Uiso 1 1 calc R U .
C22 C 0.5227(2) 0.4324(3) 0.4498(3) 0.058(2) Uani 1 1 d . . .
H22A H 0.536064 0.458444 0.473786 0.087 Uiso 1 1 calc R U .
H22B H 0.540389 0.414221 0.451037 0.087 Uiso 1 1 calc R U .
H22C H 0.526563 0.446941 0.418078 0.087 Uiso 1 1 calc R U .
C23 C 0.4217(2) 0.5157(2) 0.3853(2) 0.0409(15) Uani 1 1 d . . .
H23 H 0.415343 0.540579 0.400868 0.049 Uiso 1 1 calc R U .
C24 C 0.4747(2) 0.5443(2) 0.3667(2) 0.0373(14) Uani 1 1 d . . .
C25 C 0.5110(2) 0.5773(2) 0.3972(3) 0.0491(17) Uani 1 1 d . . .
H25 H 0.502058 0.582449 0.428066 0.059 Uiso 1 1 calc R U .
C26 C 0.5592(3) 0.6026(3) 0.3840(4) 0.070(2) Uani 1 1 d . . .
H26 H 0.583247 0.624531 0.405800 0.084 Uiso 1 1 calc R U .
C27 C 0.5726(3) 0.5964(4) 0.3409(4) 0.096(3) Uani 1 1 d . . .
H27 H 0.606279 0.612827 0.332377 0.116 Uiso 1 1 calc R U .
C28 C 0.5380(4) 0.5665(5) 0.3087(4) 0.129(5) Uani 1 1 d . . .
H28 H 0.547493 0.563630 0.277377 0.155 Uiso 1 1 calc R U .
C29 C 0.4880(3) 0.5398(3) 0.3219(3) 0.080(3) Uani 1 1 d . . .
H29 H 0.463920 0.518994 0.299550 0.096 Uiso 1 1 calc R U .
C30 C 0.3840(2) 0.4927(2) 0.3464(3) 0.0466(16) Uani 1 1 d . . .
C31 C 0.3755(2) 0.4506(3) 0.3246(3) 0.0571(19) Uani 1 1 d . . .
H31 H 0.392620 0.434574 0.334853 0.069 Uiso 1 1 calc R U .
C32 C 0.3411(3) 0.4303(3) 0.2868(3) 0.069(2) Uani 1 1 d . . .
H32 H 0.335730 0.401015 0.271712 0.083 Uiso 1 1 calc R U .
C33 C 0.3157(3) 0.4527(4) 0.2718(3) 0.078(3) Uani 1 1 d . . .
H33 H 0.293660 0.439812 0.245719 0.093 Uiso 1 1 calc R U .
C34 C 0.3224(3) 0.4936(4) 0.2949(3) 0.077(3) Uani 1 1 d . . .
H34 H 0.303656 0.508390 0.286190 0.092 Uiso 1 1 calc R U .
C35 C 0.3575(3) 0.5140(3) 0.3317(3) 0.061(2) Uani 1 1 d . . .
H35 H 0.362791 0.543213 0.346745 0.073 Uiso 1 1 calc R U .
C36 C 0.4924(2) 0.5508(2) 0.5382(2) 0.0340(13) Uani 1 1 d . . .
H36 H 0.460306 0.532336 0.550910 0.041 Uiso 1 1 calc R U .
C37 C 0.5091(3) 0.4900(2) 0.5714(3) 0.0489(17) Uani 1 1 d . . .
H37A H 0.535486 0.482229 0.570121 0.073 Uiso 1 1 calc R U .
H37B H 0.504244 0.496757 0.604450 0.073 Uiso 1 1 calc R U .
H37C H 0.478740 0.462195 0.559371 0.073 Uiso 1 1 calc R U .
C38 C 0.5714(2) 0.5598(3) 0.5242(3) 0.0551(19) Uani 1 1 d . . .
H38A H 0.587882 0.540978 0.530288 0.083 Uiso 1 1 calc R U .
H38B H 0.570767 0.564943 0.489832 0.083 Uiso 1 1 calc R U .
H38C H 0.589213 0.591607 0.540244 0.083 Uiso 1 1 calc R U .
C39 C 0.5656(2) 0.6999(2) 0.5094(3) 0.055(2) Uani 1 1 d . . .
H39 H 0.579395 0.679157 0.508313 0.066 Uiso 1 1 calc R U .
C40 C 0.5920(2) 0.7505(2) 0.5070(3) 0.063(2) Uani 1 1 d . . .
H40 H 0.626599 0.771208 0.505773 0.076 Uiso 1 1 calc R U .
C41 C 0.5570(2) 0.7639(2) 0.5066(3) 0.058(2) Uani 1 1 d . . .
H41 H 0.563338 0.796562 0.502913 0.069 Uiso 1 1 calc R U .
C42 C 0.4580(2) 0.6618(2) 0.4006(2) 0.0402(15) Uani 1 1 d . . .
H42 H 0.458256 0.631870 0.399014 0.048 Uiso 1 1 calc R U .
C43 C 0.4981(2) 0.7077(2) 0.3945(3) 0.0497(18) Uani 1 1 d . . .
H43 H 0.530708 0.715625 0.387241 0.060 Uiso 1 1 calc R U .
C44 C 0.2585(2) 0.5191(2) 0.4011(2) 0.0392(15) Uani 1 1 d . . .
H44 H 0.273917 0.499898 0.399677 0.047 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O8 Cu1 O4 95.96(16) . .
O8 Cu1 N1 85.27(18) . .
O4 Cu1 N1 174.4(2) . .
O8 Cu1 O5 169.79(19) . .
O4 Cu1 O5 89.81(15) . .
N1 Cu1 O5 89.79(17) . .
O2 Cu2 N3 91.21(16) . .
O2 Cu2 N4 94.61(17) . .
N3 Cu2 N4 165.6(2) . .
O2 Cu2 O9 175.0(2) . .
N3 Cu2 O9 87.37(13) . .
N4 Cu2 O9 87.88(14) . .
O8 Cu3 N2 84.90(17) . .
O8 Cu3 O6 91.77(16) . 2_665
N2 Cu3 O6 176.63(17) . 2_665
O8 Cu3 O3 175.26(19) . .
N2 Cu3 O3 93.11(17) . .
O6 Cu3 O3 90.17(15) 2_665 .
O3 P1 O4 114.0(3) 3_565 .
O3 P1 O2 114.7(2) 3_565 .
O4 P1 O2 112.3(2) . .
O3 P1 O1 104.7(2) 3_565 .
O4 P1 O1 105.7(2) . .
O2 P1 O1 104.2(2) . .
O6 P2 O6 111.3(2) 3_565 2_665
O6 P2 O6 111.3(2) 3_565 .
O6 P2 O6 111.3(2) 2_665 .
O6 P2 O7 107.6(2) 3_565 .
O6 P2 O7 107.6(2) 2_665 .
O6 P2 O7 107.6(2) . .
C1 O1 P1 125.0(3) . .
P1 O2 Cu2 136.3(2) . .
P1 O3 Cu3 136.1(2) 2_665 .
P1 O4 Cu1 127.7(2) . .
C36 O5 Cu1 122.9(4) . .
P2 O6 Cu3 133.3(2) . 3_565
Cu1 O8 Cu3 126.1(2) . .
Cu2 O9 Cu2 115.64(14) . 3_565
Cu2 O9 Cu2 115.64(14) . 2_665
Cu2 O9 Cu2 115.64(14) 3_565 2_665
C39 N1 N2 107.9(5) . .
C39 N1 Cu1 131.4(4) . .
N2 N1 Cu1 120.4(3) . .
C41 N2 N1 107.5(5) . .
C41 N2 Cu3 130.6(4) . .
N1 N2 Cu3 121.7(3) . .
N4 N3 C42 108.3(5) 2_665 .
N4 N3 Cu2 121.3(3) 2_665 .
C42 N3 Cu2 130.4(4) . .
N3 N4 C44 108.0(4) 3_565 .
N3 N4 Cu2 119.9(3) 3_565 .
C44 N4 Cu2 131.9(4) . .
C36 N5 C38 121.4(5) . .
C36 N5 C37 120.7(5) . .
C38 N5 C37 117.1(5) . .
C2 C1 C6 122.5(5) . .
C2 C1 O1 117.9(5) . .
C6 C1 O1 119.5(5) . .
C1 C2 C3 117.9(5) . .
C1 C2 C7 120.6(5) . .
C3 C2 C7 121.4(5) . .
C4 C3 C2 122.4(6) . .
C3 C4 C5 117.5(5) . .
C3 C4 C20 121.1(6) . .
C5 C4 C20 121.2(6) . .
C6 C5 C4 122.3(5) . .
C1 C6 C5 117.4(5) . .
C1 C6 C23 121.0(5) . .
C5 C6 C23 121.6(6) . .
C8 C7 C2 110.4(5) . .
C8 C7 C14 113.1(5) . .
C2 C7 C14 113.3(5) . .
C9 C8 C13 118.5(8) . .
C9 C8 C7 122.9(7) . .
C13 C8 C7 118.6(7) . .
C10 C9 C8 122.4(10) . .
C9 C10 C11 119.4(12) . .
C12 C11 C10 120.9(12) . .
C11 C12 C13 120.8(12) . .
C8 C13 C12 118.1(11) . .
C15 C14 C19 117.4(6) . .
C15 C14 C7 123.5(5) . .
C19 C14 C7 119.0(6) . .
C14 C15 C16 122.6(7) . .
C17 C16 C15 118.3(8) . .
C18 C17 C16 120.8(7) . .
C17 C18 C19 120.0(7) . .
C14 C19 C18 120.8(7) . .
C21 C20 C22 110.6(6) . .
C21 C20 C4 108.9(6) . .
C22 C20 C4 113.3(5) . .
C30 C23 C6 112.8(5) . .
C30 C23 C24 113.4(6) . .
C6 C23 C24 112.0(5) . .
C29 C24 C25 118.0(6) . .
C29 C24 C23 123.8(6) . .
C25 C24 C23 118.2(6) . .
C26 C25 C24 121.8(7) . .
C27 C26 C25 120.2(9) . .
C26 C27 C28 120.0(9) . .
C27 C28 C29 120.4(10) . .
C24 C29 C28 119.4(9) . .
C31 C30 C35 118.1(7) . .
C31 C30 C23 121.2(6) . .
C35 C30 C23 120.7(6) . .
C30 C31 C32 120.6(7) . .
C33 C32 C31 120.5(8) . .
C34 C33 C32 119.2(9) . .
C33 C34 C35 119.7(8) . .
C30 C35 C34 121.9(8) . .
O5 C36 N5 122.8(6) . .
N1 C39 C40 109.9(6) . .
C41 C40 C39 104.1(6) . .
N2 C41 C40 110.4(6) . .
N3 C42 C43 109.2(5) . .
C44 C43 C42 104.9(5) 2_665 .
N4 C44 C43 109.5(5) . 3_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O8 1.870(4) .
Cu1 O4 1.943(4) .
Cu1 N1 1.948(5) .
Cu1 O5 1.983(4) .
Cu2 O2 1.910(4) .
Cu2 N3 1.945(4) .
Cu2 N4 1.950(4) .
Cu2 O9 1.9630(16) .
Cu3 O8 1.892(4) .
Cu3 N2 1.932(5) .
Cu3 O6 1.943(4) 2_665
Cu3 O3 1.948(3) .
P1 O3 1.499(4) 3_565
P1 O4 1.508(4) .
P1 O2 1.509(4) .
P1 O1 1.618(4) .
P2 O6 1.520(4) 3_565
P2 O6 1.520(4) 2_665
P2 O6 1.520(4) .
P2 O7 1.577(9) .
O1 C1 1.400(6) .
O5 C36 1.249(7) .
N1 C39 1.340(8) .
N1 N2 1.352(6) .
N2 C41 1.346(8) .
N3 N4 1.339(6) 2_665
N3 C42 1.340(7) .
N4 C44 1.343(7) .
N5 C36 1.308(7) .
N5 C38 1.436(8) .
N5 C37 1.468(7) .
C1 C2 1.385(8) .
C1 C6 1.391(8) .
C2 C3 1.396(7) .
C2 C7 1.525(8) .
C3 C4 1.380(8) .
C4 C5 1.405(9) .
C4 C20 1.527(7) .
C5 C6 1.393(7) .
C6 C23 1.513(9) .
C7 C8 1.523(10) .
C7 C14 1.529(8) .
C8 C9 1.375(10) .
C8 C13 1.385(11) .
C9 C10 1.353(13) .
C10 C11 1.382(18) .
C11 C12 1.316(18) .
C12 C13 1.440(16) .
C14 C15 1.366(9) .
C14 C19 1.381(8) .
C15 C16 1.389(9) .
C16 C17 1.376(11) .
C17 C18 1.346(11) .
C18 C19 1.397(9) .
C20 C21 1.507(10) .
C20 C22 1.508(9) .
C23 C30 1.508(10) .
C23 C24 1.541(8) .
C24 C29 1.354(10) .
C24 C25 1.392(9) .
C25 C26 1.368(10) .
C26 C27 1.329(13) .
C27 C28 1.366(14) .
C28 C29 1.416(11) .
C30 C31 1.363(9) .
C30 C35 1.370(9) .
C31 C32 1.421(11) .
C32 C33 1.373(12) .
C33 C34 1.362(13) .
C34 C35 1.412(12) .
C39 C40 1.384(9) .
C40 C41 1.366(9) .
C42 C43 1.375(9) .
C43 C44 1.367(8) 2_665
