#------------------------------------------------------------------------------
#$Date: 2020-03-05 02:05:00 +0200 (Thu, 05 Mar 2020) $
#$Revision: 248931 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/33/7703312.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_7703312
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            'C159 H150.67 Cu9 N15 O23 P4'
_chemical_formula_weight         3335.34
_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                   31.198(4)
_cell_length_b                   31.198(4)
_cell_length_c                   27.045(5)
_cell_measurement_reflns_used    63703
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      52.9
_cell_measurement_theta_min      3.4
_cell_volume                     22797(6)
_computing_cell_refinement       'X-Area by STOE & Cie GmbH 2010'
_computing_data_collection       'X-Area by STOE & Cie GmbH 2010'
_computing_data_reduction        'X-Area by STOE & Cie GmbH 2010'
_computing_molecular_graphics    'XP Version 5.1 by Bruker AXS 1998'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2016 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2013)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'STOE IPDS2T'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0999
_diffrn_reflns_av_unetI/netI     0.0737
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            61838
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.464
_diffrn_reflns_theta_min         1.684
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.348
_exptl_absorpt_correction_T_max  0.9455
_exptl_absorpt_correction_T_min  0.6778
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_description       prism
_exptl_crystal_F_000             10288
_exptl_crystal_size_max          0.483
_exptl_crystal_size_mid          0.406
_exptl_crystal_size_min          0.380
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details
;
 Flack x determined using 2862 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.015(9)
_refine_ls_extinction_coef       0.000017(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         9916
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.888
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0376
_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)+(0.0488P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0864
_reflns_Friedel_coverage         0.908
_reflns_Friedel_fraction_full    0.922
_reflns_Friedel_fraction_max     0.903
_reflns_number_gt                7175
_reflns_number_total             9916
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04584h2.cif
_cod_data_source_block           BS-212
_cod_depositor_comments
'Adding full bibliography for 7703310--7703313.cif.'
_cod_original_cell_volume        22796(8)
_cod_database_code               7703312
_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   0.562
_shelx_estimated_absorpt_t_max   0.628
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, 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'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+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'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+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 0.79058(3) 0.51121(3) 0.61021(3) 0.04606(19) Uani 1 1 d . . .
Cu2 Cu 0.78268(3) 0.40028(3) 0.60928(3) 0.04383(18) Uani 1 1 d . . .
Cu3 Cu 0.68122(2) 0.40053(2) 0.51184(3) 0.04013(17) Uani 1 1 d . . .
P1 P 0.68736(5) 0.48839(5) 0.57601(6) 0.0427(3) Uani 1 1 d . . .
P2 P 0.666667 0.333333 0.62997(11) 0.0400(6) Uani 1 3 d S T P
O1 O 0.67523(14) 0.52800(13) 0.55062(16) 0.0466(10) Uani 1 1 d . . .
O2 O 0.73228(15) 0.51767(14) 0.60861(18) 0.0488(10) Uani 1 1 d . . .
O3 O 0.69822(14) 0.46522(14) 0.53244(16) 0.0473(10) Uani 1 1 d . . .
O4 O 0.81263(15) 0.35826(15) 0.60414(16) 0.0487(10) Uani 1 1 d . . .
O5 O 0.65818(16) 0.37471(15) 0.61296(19) 0.0549(11) Uani 1 1 d . . .
O6 O 0.666667 0.333333 0.6876(3) 0.0531(18) Uani 1 3 d S T P
O7 O 0.75674(15) 0.44268(16) 0.61917(17) 0.0502(11) Uani 1 1 d . . .
H7O H 0.726233 0.426(2) 0.616(3) 0.052(19) Uiso 1 1 d . . .
O8 O 0.666667 0.333333 0.4964(3) 0.0433(16) Uani 1 3 d DS T P
H8O H 0.666667 0.333333 0.4657(6) 0.03(3) Uiso 1 3 d DS . P
O9 O 0.83260(16) 0.58407(16) 0.61013(19) 0.0608(12) Uani 1 1 d . . .
N1 N 0.84629(19) 0.46045(19) 0.6066(2) 0.0552(14) Uani 1 1 d . . .
N2 N 0.84969(19) 0.50578(19) 0.6063(2) 0.0558(14) Uani 1 1 d . . .
N3 N 0.75018(17) 0.42145(17) 0.49989(19) 0.0430(12) Uani 1 1 d . . .
N4 N 0.61150(19) 0.37815(18) 0.50377(19) 0.0446(12) Uani 1 1 d . . .
N5 N 0.8484(2) 0.66005(19) 0.6322(2) 0.0665(16) Uani 1 1 d . . .
C1 C 0.7068(2) 0.5791(2) 0.5498(2) 0.0471(14) Uani 1 1 d . . .
C2 C 0.7415(2) 0.6007(2) 0.5122(2) 0.0486(15) Uani 1 1 d . . .
C3 C 0.7698(3) 0.6524(2) 0.5112(3) 0.0569(17) Uani 1 1 d . . .
H3 H 0.793444 0.667944 0.485569 0.068 Uiso 1 1 calc R U .
C4 C 0.7645(3) 0.6814(2) 0.5466(3) 0.0573(17) Uani 1 1 d . . .
C5 C 0.7298(3) 0.6584(2) 0.5837(3) 0.0590(17) Uani 1 1 d . . .
H5 H 0.726187 0.677943 0.608397 0.071 Uiso 1 1 calc R U .
C6 C 0.7003(2) 0.6073(2) 0.5854(2) 0.0480(15) Uani 1 1 d . . .
C7 C 0.7465(2) 0.5690(2) 0.4734(3) 0.0572(17) Uani 1 1 d . . .
H7 H 0.740352 0.538211 0.491028 0.069 Uiso 1 1 calc R U .
C8 C 0.8004(2) 0.5929(2) 0.4540(3) 0.0521(15) Uani 1 1 d . . .
C9 C 0.8377(3) 0.6003(3) 0.4862(3) 0.072(2) Uani 1 1 d . . .
H9 H 0.829999 0.590768 0.519882 0.086 Uiso 1 1 calc R U .
C10 C 0.8851(3) 0.6209(3) 0.4706(4) 0.078(2) Uani 1 1 d . . .
H10 H 0.910124 0.626045 0.493781 0.094 Uiso 1 1 calc R U .
C11 C 0.8977(3) 0.6340(4) 0.4237(4) 0.094(3) Uani 1 1 d . . .
H11 H 0.931426 0.649754 0.413951 0.112 Uiso 1 1 calc R U .
C12 C 0.8624(4) 0.6250(6) 0.3906(4) 0.138(5) Uani 1 1 d . . .
H12 H 0.871219 0.633323 0.356891 0.166 Uiso 1 1 calc R U .
C13 C 0.8123(3) 0.6032(4) 0.4046(3) 0.092(3) Uani 1 1 d . . .
H13 H 0.787279 0.595779 0.380676 0.111 Uiso 1 1 calc R U .
C14 C 0.7079(2) 0.5518(2) 0.4330(3) 0.0579(17) Uani 1 1 d . . .
C15 C 0.7011(3) 0.5836(3) 0.4043(3) 0.077(2) Uani 1 1 d . . .
H15 H 0.721914 0.618296 0.408584 0.093 Uiso 1 1 calc R U .
C16 C 0.6633(4) 0.5656(4) 0.3684(4) 0.096(3) Uani 1 1 d . . .
H16 H 0.658388 0.588669 0.349957 0.116 Uiso 1 1 calc R U .
C17 C 0.6340(3) 0.5170(3) 0.3593(3) 0.080(2) Uani 1 1 d . . .
H17 H 0.611122 0.505477 0.332631 0.096 Uiso 1 1 calc R U .
C18 C 0.6389(3) 0.4843(3) 0.3907(3) 0.083(2) Uani 1 1 d . . .
H18 H 0.616228 0.449786 0.388776 0.099 Uiso 1 1 calc R U .
C19 C 0.6770(3) 0.5027(3) 0.4248(3) 0.077(2) Uani 1 1 d . . .
H19 H 0.681784 0.479695 0.443550 0.092 Uiso 1 1 calc R U .
C20 C 0.7966(3) 0.7378(2) 0.5434(3) 0.078(2) Uani 1 1 d . . .
H20A H 0.800442 0.748073 0.508678 0.117 Uiso 1 1 calc R U .
H20B H 0.829248 0.748219 0.557697 0.117 Uiso 1 1 calc R U .
H20C H 0.780726 0.753168 0.561744 0.117 Uiso 1 1 calc R U .
C21 C 0.6581(2) 0.5821(2) 0.6226(2) 0.0516(16) Uani 1 1 d . . .
H21 H 0.649233 0.546510 0.623633 0.062 Uiso 1 1 calc R U .
C22 C 0.6742(2) 0.6021(2) 0.6753(3) 0.0538(16) Uani 1 1 d . . .
C23 C 0.6972(3) 0.5826(3) 0.7047(3) 0.069(2) Uani 1 1 d . . .
H23 H 0.704385 0.558745 0.691400 0.083 Uiso 1 1 calc R U .
C24 C 0.7095(3) 0.5980(4) 0.7534(3) 0.086(3) Uani 1 1 d . . .
H24 H 0.725373 0.585142 0.773463 0.103 Uiso 1 1 calc R U .
C25 C 0.6984(3) 0.6320(4) 0.7719(3) 0.085(3) Uani 1 1 d . . .
H25 H 0.705675 0.641839 0.805475 0.103 Uiso 1 1 calc R U .
C26 C 0.6773(3) 0.6521(3) 0.7431(3) 0.080(2) Uani 1 1 d . . .
H26 H 0.670703 0.676451 0.756263 0.096 Uiso 1 1 calc R U .
C27 C 0.6658(3) 0.6372(3) 0.6959(3) 0.070(2) Uani 1 1 d . . .
H27 H 0.651200 0.651729 0.676140 0.084 Uiso 1 1 calc R U .
C28 C 0.6112(2) 0.5824(2) 0.6067(3) 0.0551(16) Uani 1 1 d . . .
C29 C 0.6110(3) 0.6123(3) 0.5703(3) 0.080(2) Uani 1 1 d . . .
H29 H 0.640927 0.634534 0.553865 0.096 Uiso 1 1 calc R U .
C30 C 0.5669(4) 0.6104(4) 0.5572(4) 0.095(3) Uani 1 1 d . . .
H30 H 0.566737 0.631410 0.531842 0.114 Uiso 1 1 calc R U .
C31 C 0.5236(4) 0.5780(4) 0.5810(4) 0.097(3) Uani 1 1 d . . .
H31 H 0.493368 0.576297 0.571999 0.116 Uiso 1 1 calc R U .
C32 C 0.5247(3) 0.5493(4) 0.6165(4) 0.085(3) Uani 1 1 d . . .
H32 H 0.494660 0.527009 0.632773 0.102 Uiso 1 1 calc R U .
C33 C 0.5672(3) 0.5506(3) 0.6306(3) 0.071(2) Uani 1 1 d . . .
H33 H 0.566714 0.529860 0.656538 0.085 Uiso 1 1 calc R U .
C34 C 0.8919(2) 0.4675(3) 0.6012(3) 0.0630(19) Uani 1 1 d . . .
H34 H 0.899635 0.441738 0.599582 0.076 Uiso 1 1 calc R U .
C35 C 0.9263(3) 0.5175(3) 0.5983(4) 0.081(3) Uani 1 1 d . . .
H35 H 0.961242 0.532791 0.595103 0.097 Uiso 1 1 calc R U .
C36 C 0.8977(2) 0.5401(3) 0.6011(3) 0.071(2) Uani 1 1 d . . .
H36 H 0.910257 0.574768 0.599601 0.085 Uiso 1 1 calc R U .
C37 C 0.7887(2) 0.4658(2) 0.4883(3) 0.0503(15) Uani 1 1 d . . .
H37 H 0.787268 0.495302 0.483869 0.060 Uiso 1 1 calc R U .
C38 C 0.8301(2) 0.4620(2) 0.4840(3) 0.0594(18) Uani 1 1 d . . .
H38 H 0.862423 0.487595 0.475584 0.071 Uiso 1 1 calc R U .
C39 C 0.5865(2) 0.4021(2) 0.4941(3) 0.0568(17) Uani 1 1 d . . .
H39 H 0.600333 0.436987 0.494368 0.068 Uiso 1 1 calc R U .
C40 C 0.8197(2) 0.6119(2) 0.6299(3) 0.0557(16) Uani 1 1 d . . .
H40 H 0.787519 0.597538 0.643951 0.067 Uiso 1 1 calc R U .
C41 C 0.8969(4) 0.6845(3) 0.6117(4) 0.104(3) Uani 1 1 d . . .
H41A H 0.897812 0.666178 0.582687 0.155 Uiso 1 1 calc R U .
H41B H 0.920530 0.686011 0.636454 0.155 Uiso 1 1 calc R U .
H41C H 0.905628 0.718136 0.601875 0.155 Uiso 1 1 calc R U .
C42 C 0.8335(4) 0.6901(3) 0.6591(4) 0.091(3) Uani 1 1 d . . .
H42A H 0.798909 0.669720 0.669479 0.137 Uiso 1 1 calc R U .
H42B H 0.836730 0.717002 0.637812 0.137 Uiso 1 1 calc R U .
H42C H 0.854560 0.704061 0.688296 0.137 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
O7 Cu1 O2 95.72(17) . .
O7 Cu1 N2 85.7(2) . .
O2 Cu1 N2 175.5(2) . .
O7 Cu1 O9 170.8(2) . .
O2 Cu1 O9 89.86(18) . .
N2 Cu1 O9 89.3(2) . .
O7 Cu2 N1 85.2(2) . .
O7 Cu2 O5 91.38(18) . 3_665
N1 Cu2 O5 176.6(2) . 3_665
O7 Cu2 O4 175.26(19) . .
N1 Cu2 O4 92.61(19) . .
O5 Cu2 O4 90.77(17) 3_665 .
O3 Cu3 N4 94.77(19) . .
O3 Cu3 N3 91.02(18) . .
N4 Cu3 N3 163.9(2) . .
O3 Cu3 O8 174.6(2) . .
N4 Cu3 O8 88.42(14) . .
N3 Cu3 O8 87.06(15) . .
O4 P1 O3 114.9(2) 2_655 .
O4 P1 O2 113.5(3) 2_655 .
O3 P1 O2 112.5(2) . .
O4 P1 O1 104.8(2) 2_655 .
O3 P1 O1 103.3(2) . .
O2 P1 O1 106.6(2) . .
O5 P2 O5 111.2(2) 3_665 2_655
O5 P2 O5 111.2(2) 3_665 .
O5 P2 O5 111.2(2) 2_655 .
O5 P2 O6 107.7(2) 3_665 .
O5 P2 O6 107.7(2) 2_655 .
O5 P2 O6 107.7(2) . .
C1 O1 P1 125.5(4) . .
P1 O2 Cu1 125.9(3) . .
P1 O3 Cu3 136.9(3) . .
P1 O4 Cu2 134.9(3) 3_665 .
P2 O5 Cu2 133.7(3) . 2_655
Cu1 O7 Cu2 126.2(2) . .
Cu1 O7 H7O 121(4) . .
Cu2 O7 H7O 108(4) . .
Cu3 O8 Cu3 115.54(16) 3_665 2_655
Cu3 O8 Cu3 115.54(16) 3_665 .
Cu3 O8 Cu3 115.54(16) 2_655 .
Cu3 O8 H8O 102.4(2) 3_665 .
Cu3 O8 H8O 102.4(2) 2_655 .
Cu3 O8 H8O 102.4(2) . .
C40 O9 Cu1 122.8(4) . .
C34 N1 N2 107.7(5) . .
C34 N1 Cu2 131.0(4) . .
N2 N1 Cu2 121.1(4) . .
C36 N2 N1 107.7(5) . .
C36 N2 Cu1 131.8(5) . .
N1 N2 Cu1 120.4(4) . .
C37 N3 N4 108.4(5) . 3_665
C37 N3 Cu3 131.1(4) . .
N4 N3 Cu3 120.4(3) 3_665 .
C39 N4 N3 107.1(5) . 2_655
C39 N4 Cu3 132.7(4) . .
N3 N4 Cu3 119.5(3) 2_655 .
C40 N5 C41 122.1(7) . .
C40 N5 C42 120.8(7) . .
C41 N5 C42 116.9(7) . .
C6 C1 C2 121.7(5) . .
C6 C1 O1 118.1(5) . .
C2 C1 O1 120.1(5) . .
C1 C2 C3 117.7(6) . .
C1 C2 C7 120.2(5) . .
C3 C2 C7 122.0(6) . .
C4 C3 C2 121.8(6) . .
C4 C3 H3 119.1 . .
C2 C3 H3 119.1 . .
C5 C4 C3 118.7(6) . .
C5 C4 C20 122.0(6) . .
C3 C4 C20 119.3(6) . .
C4 C5 C6 121.2(6) . .
C4 C5 H5 119.4 . .
C6 C5 H5 119.4 . .
C1 C6 C5 118.8(6) . .
C1 C6 C21 119.5(5) . .
C5 C6 C21 121.4(6) . .
C2 C7 C14 114.3(6) . .
C2 C7 C8 111.4(5) . .
C14 C7 C8 113.9(6) . .
C2 C7 H7 105.4 . .
C14 C7 H7 105.4 . .
C8 C7 H7 105.4 . .
C9 C8 C13 117.8(7) . .
C9 C8 C7 119.2(6) . .
C13 C8 C7 122.7(7) . .
C10 C9 C8 120.9(8) . .
C10 C9 H9 119.6 . .
C8 C9 H9 119.6 . .
C11 C10 C9 121.9(9) . .
C11 C10 H10 119.0 . .
C9 C10 H10 119.0 . .
C10 C11 C12 119.3(9) . .
C10 C11 H11 120.3 . .
C12 C11 H11 120.3 . .
C11 C12 C13 121.2(9) . .
C11 C12 H12 119.4 . .
C13 C12 H12 119.4 . .
C8 C13 C12 118.5(8) . .
C8 C13 H13 120.7 . .
C12 C13 H13 120.7 . .
C15 C14 C19 116.6(7) . .
C15 C14 C7 122.7(7) . .
C19 C14 C7 120.6(6) . .
C14 C15 C16 120.5(8) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C17 C16 C15 122.5(9) . .
C17 C16 H16 118.7 . .
C15 C16 H16 118.7 . .
C16 C17 C18 116.8(9) . .
C16 C17 H17 121.6 . .
C18 C17 H17 121.6 . .
C19 C18 C17 119.3(8) . .
C19 C18 H18 120.3 . .
C17 C18 H18 120.3 . .
C14 C19 C18 123.7(8) . .
C14 C19 H19 118.1 . .
C18 C19 H19 118.1 . .
C4 C20 H20A 109.5 . .
C4 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C4 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C6 C21 C28 113.1(5) . .
C6 C21 C22 112.4(5) . .
C28 C21 C22 112.1(5) . .
C6 C21 H21 106.2 . .
C28 C21 H21 106.2 . .
C22 C21 H21 106.2 . .
C27 C22 C23 117.5(7) . .
C27 C22 C21 123.4(6) . .
C23 C22 C21 119.1(6) . .
C24 C23 C22 120.2(8) . .
C24 C23 H23 119.9 . .
C22 C23 H23 119.9 . .
C25 C24 C23 118.9(9) . .
C25 C24 H24 120.5 . .
C23 C24 H24 120.5 . .
C26 C25 C24 121.2(9) . .
C26 C25 H25 119.4 . .
C24 C25 H25 119.4 . .
C27 C26 C25 119.5(9) . .
C27 C26 H26 120.2 . .
C25 C26 H26 120.2 . .
C26 C27 C22 122.6(8) . .
C26 C27 H27 118.7 . .
C22 C27 H27 118.7 . .
C29 C28 C33 119.0(7) . .
C29 C28 C21 122.8(7) . .
C33 C28 C21 118.2(7) . .
C28 C29 C30 120.0(9) . .
C28 C29 H29 120.0 . .
C30 C29 H29 120.0 . .
C31 C30 C29 119.9(10) . .
C31 C30 H30 120.1 . .
C29 C30 H30 120.1 . .
C32 C31 C30 119.2(9) . .
C32 C31 H31 120.4 . .
C30 C31 H31 120.4 . .
C31 C32 C33 122.4(9) . .
C31 C32 H32 118.8 . .
C33 C32 H32 118.8 . .
C32 C33 C28 119.6(9) . .
C32 C33 H33 120.2 . .
C28 C33 H33 120.2 . .
N1 C34 C35 110.8(6) . .
N1 C34 H34 124.6 . .
C35 C34 H34 124.6 . .
C34 C35 C36 103.5(6) . .
C34 C35 H35 128.2 . .
C36 C35 H35 128.2 . .
N2 C36 C35 110.2(6) . .
N2 C36 H36 124.9 . .
C35 C36 H36 124.9 . .
N3 C37 C38 109.2(5) . .
N3 C37 H37 125.4 . .
C38 C37 H37 125.4 . .
C37 C38 C39 106.0(5) . 3_665
C37 C38 H38 127.0 . .
C39 C38 H38 127.0 3_665 .
N4 C39 C38 109.3(6) . 2_655
N4 C39 H39 125.4 . .
C38 C39 H39 125.4 2_655 .
O9 C40 N5 123.0(7) . .
O9 C40 H40 118.5 . .
N5 C40 H40 118.5 . .
N5 C41 H41A 109.5 . .
N5 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
N5 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
N5 C42 H42A 109.5 . .
N5 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
N5 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O7 1.867(4) .
Cu1 O2 1.928(4) .
Cu1 N2 1.937(5) .
Cu1 O9 1.976(4) .
Cu2 O7 1.883(4) .
Cu2 N1 1.934(5) .
Cu2 O5 1.957(4) 3_665
Cu2 O4 1.959(4) .
Cu3 O3 1.896(4) .
Cu3 N4 1.936(5) .
Cu3 N3 1.938(5) .
Cu3 O8 1.9558(18) .
P1 O4 1.490(4) 2_655
P1 O3 1.507(4) .
P1 O2 1.515(4) .
P1 O1 1.616(4) .
P2 O5 1.513(4) 3_665
P2 O5 1.513(4) 2_655
P2 O5 1.513(4) .
P2 O6 1.557(8) .
O1 C1 1.395(6) .
O7 H7O 0.831(9) .
O8 H8O 0.829(14) .
O9 C40 1.245(8) .
N1 C34 1.333(8) .
N1 N2 1.364(7) .
N2 C36 1.344(8) .
N3 C37 1.339(7) .
N3 N4 1.364(7) 3_665
N4 C39 1.346(7) .
N5 C40 1.311(8) .
N5 C41 1.420(11) .
N5 C42 1.437(10) .
C1 C6 1.385(9) .
C1 C2 1.387(9) .
C2 C3 1.397(8) .
C2 C7 1.506(9) .
C3 C4 1.383(9) .
C3 H3 0.9500 .
C4 C5 1.383(9) .
C4 C20 1.532(9) .
C5 C6 1.386(8) .
C5 H5 0.9500 .
C6 C21 1.527(9) .
C7 C14 1.513(10) .
C7 C8 1.550(9) .
C7 H7 1.0000 .
C8 C9 1.378(10) .
C8 C13 1.380(11) .
C9 C10 1.352(11) .
C9 H9 0.9500 .
C10 C11 1.330(12) .
C10 H10 0.9500 .
C11 C12 1.336(14) .
C11 H11 0.9500 .
C12 C13 1.409(12) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 C15 1.358(10) .
C14 C19 1.359(10) .
C15 C16 1.409(13) .
C15 H15 0.9500 .
C16 C17 1.346(12) .
C16 H16 0.9500 .
C17 C18 1.392(13) .
C17 H17 0.9500 .
C18 C19 1.381(12) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C28 1.531(9) .
C21 C22 1.535(10) .
C21 H21 1.0000 .
C22 C27 1.368(10) .
C22 C23 1.398(10) .
C23 C24 1.387(11) .
C23 H23 0.9500 .
C24 C25 1.363(13) .
C24 H24 0.9500 .
C25 C26 1.359(13) .
C25 H25 0.9500 .
C26 C27 1.343(11) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C29 1.358(11) .
C28 C33 1.388(10) .
C29 C30 1.393(12) .
C29 H29 0.9500 .
C30 C31 1.376(14) .
C30 H30 0.9500 .
C31 C32 1.326(14) .
C31 H31 0.9500 .
C32 C33 1.360(12) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 C35 1.386(10) .
C34 H34 0.9500 .
C35 C36 1.387(10) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C38 1.361(9) .
C37 H37 0.9500 .
C38 C39 1.373(9) 3_665
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 H40 0.9500 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
