#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:15:29 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179101 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/63/4306314.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_4306314
loop_
_publ_author_name
'Vadapalli Chandrasekhar'
'Tapas Senapati'
'E. Carolina Sañudo'
_publ_contact_author_address
;Head, Department of Chemistry
Indian Institute of Technology Kanpur
Kanpur 208016
Uttarpradesh
India
;
_publ_contact_author_email       vc@iitk.ac.in
_publ_contact_author_fax         '+91-512-259 7436'
_publ_contact_author_name        'Prof. V. Chandrasekhar'
_publ_contact_author_phone       '+91-512-259 7259'
_publ_section_title
;
Synthesis, Structure, and Magnetism of Hexanuclear Copper(II) Phosphonates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9553
_journal_page_last               9560
_journal_paper_doi               10.1021/ic8011525
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C98 H108 Cl4 Cu6 N12 O34 P4'
_chemical_formula_sum            'C49 H54 Cl2 Cu3 N6 O17 P2'
_chemical_formula_weight         1322.44
_chemical_melting_point          260
_chemical_name_common            copperphosphonate
_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
_cell_angle_alpha                111.439(5)
_cell_angle_beta                 95.405(5)
_cell_angle_gamma                109.795(5)
_cell_formula_units_Z            2
_cell_length_a                   12.649(5)
_cell_length_b                   15.225(5)
_cell_length_c                   15.896(5)
_cell_measurement_reflns_used    1032
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.29
_cell_measurement_theta_min      2.45
_cell_volume                     2596.7(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_sigmaI/netI    0.1429
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            14826
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    1.462
_exptl_absorpt_correction_T_max  0.9084
_exptl_absorpt_correction_T_min  0.7586
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1354
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         10021
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.0708
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0719P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1459
_refine_ls_wR_factor_ref         0.1831
_reflns_number_gt                5778
_reflns_number_total             10021
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011525_si_001_1.cif
_cod_data_source_block           Complex-1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4306314
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu3 Cu 1.14318(7) 0.35049(6) 1.06283(6) 0.0169(2) Uani 1 1 d . . .
Cu1 Cu 0.90645(7) -0.03539(6) 0.90835(6) 0.0169(2) Uani 1 1 d . . .
Cu2 Cu 0.93525(7) 0.08099(6) 0.76375(6) 0.0173(2) Uani 1 1 d . . .
Cl1 Cl 0.19900(15) 0.52043(15) 0.66786(14) 0.0271(4) Uani 1 1 d . . .
Cl2 Cl 0.26184(15) 0.96463(13) 0.54083(13) 0.0224(4) Uani 1 1 d . . .
P2 P 1.14734(15) 0.12639(14) 0.92602(13) 0.0150(4) Uani 1 1 d . . .
P1 P 0.89006(15) 0.18941(14) 0.94957(13) 0.0163(4) Uani 1 1 d . . .
O15 O 0.2924(5) 0.8985(4) 0.4664(4) 0.0400(15) Uani 1 1 d . . .
O4 O 1.1781(4) 0.2323(3) 1.0039(3) 0.0164(11) Uani 1 1 d . . .
O6 O 1.0887(4) 0.1097(3) 0.8301(3) 0.0176(11) Uani 1 1 d . . .
O5 O 1.0759(4) 0.0397(3) 0.9517(3) 0.0158(10) Uani 1 1 d . . .
O9 O 0.2781(4) 0.5121(4) 0.6071(4) 0.0295(13) Uani 1 1 d . . .
O8 O 0.9971(5) 0.1641(5) 0.6734(4) 0.0265(14) Uani 1 1 d . . .
O1 O 0.8685(4) 0.0848(3) 0.9490(3) 0.0197(11) Uani 1 1 d . . .
O16 O 0.2612(4) 0.9353(4) 0.6164(4) 0.0298(13) Uani 1 1 d . . .
N6 N 1.3159(5) 0.4361(4) 1.1234(4) 0.0169(13) Uani 1 1 d . . .
O3 O 0.9212(4) 0.1967(3) 0.8599(3) 0.0178(11) Uani 1 1 d . . .
O7 O 1.1219(4) 0.3789(4) 0.9323(3) 0.0204(11) Uani 1 1 d . . .
O2 O 0.9785(4) 0.2796(3) 1.0357(3) 0.0183(11) Uani 1 1 d . . .
O13 O 0.1466(5) 0.9550(5) 0.5051(4) 0.0451(16) Uani 1 1 d . . .
O11 O 0.0818(4) 0.4664(4) 0.6126(4) 0.0408(15) Uani 1 1 d . . .
O12 O 0.2232(5) 0.6280(4) 0.7189(4) 0.0443(16) Uani 1 1 d . . .
O14 O 0.3424(5) 1.0685(4) 0.5718(4) 0.0532(18) Uani 1 1 d . . .
O10 O 0.2191(5) 0.4788(5) 0.7313(5) 0.0556(19) Uani 1 1 d . . .
C26 C 1.0496(6) 0.5966(5) 1.2283(5) 0.0246(18) Uani 1 1 d . . .
H26 H 0.9824 0.6076 1.2356 0.029 Uiso 1 1 calc R . .
C36 C 1.2406(5) 0.5584(5) 1.2024(5) 0.0138(15) Uani 1 1 d . . .
N1 N 0.9178(5) -0.1696(4) 0.8295(4) 0.0169(13) Uani 1 1 d . . .
N2 N 0.7370(5) -0.1237(4) 0.8460(4) 0.0173(13) Uani 1 1 d . . .
N3 N 0.9239(5) -0.0568(4) 0.6707(4) 0.0193(13) Uani 1 1 d . . .
C31 C 1.4511(6) 0.6071(5) 1.2376(5) 0.0213(17) Uani 1 1 d . . .
N5 N 1.1349(5) 0.4816(4) 1.1501(4) 0.0202(14) Uani 1 1 d . . .
C7 C 0.7995(6) -0.3465(5) 0.7139(5) 0.0187(16) Uani 1 1 d . . .
N4 N 0.7638(5) 0.0175(4) 0.6980(4) 0.0182(13) Uani 1 1 d . . .
C19 C 0.7824(6) -0.2257(5) 0.5583(5) 0.0213(16) Uani 1 1 d . . .
C12 C 0.7157(6) -0.2216(5) 0.7848(5) 0.0170(15) Uani 1 1 d . . .
C16 C 0.6084(6) -0.1469(5) 0.5891(5) 0.0202(16) Uani 1 1 d . . .
C35 C 1.3383(5) 0.5329(5) 1.1869(5) 0.0148(15) Uani 1 1 d . . .
C42 C 0.7554(6) 0.2068(5) 0.9549(5) 0.0203(17) Uani 1 1 d . . .
H42 H 0.6937 0.1471 0.9034 0.024 Uiso 1 1 calc R . .
C2 C 0.5323(6) -0.1670(5) 0.8072(5) 0.0251(18) Uani 1 1 d . . .
H2 H 0.4713 -0.1464 0.8166 0.030 Uiso 1 1 calc R . .
C1 C 0.6471(6) -0.0976(5) 0.8546(5) 0.0195(16) Uani 1 1 d . . .
H1 H 0.6611 -0.0301 0.8939 0.023 Uiso 1 1 calc R . .
C37 C 1.2862(5) 0.1193(5) 0.9181(5) 0.0144(15) Uani 1 1 d . . .
H37 H 1.3318 0.1452 0.9819 0.017 Uiso 1 1 calc R . .
C8 C 0.9022(6) -0.3642(5) 0.7074(5) 0.0201(16) Uani 1 1 d . . .
H8 H 0.8985 -0.4278 0.6666 0.024 Uiso 1 1 calc R . .
C11 C 0.8145(6) -0.2464(5) 0.7756(5) 0.0169(15) Uani 1 1 d . . .
C14 C 0.5680(6) 0.0016(6) 0.6622(5) 0.0226(17) Uani 1 1 d . . .
H14 H 0.5162 0.0333 0.6708 0.027 Uiso 1 1 calc R . .
C27 C 1.1544(6) 0.6737(5) 1.2809(5) 0.0186(16) Uani 1 1 d . . .
H27 H 1.1594 0.7368 1.3239 0.022 Uiso 1 1 calc R . .
C6 C 0.6846(6) -0.4213(5) 0.6627(5) 0.0249(18) Uani 1 1 d . . .
H6 H 0.6740 -0.4875 0.6226 0.030 Uiso 1 1 calc R . .
C29 C 1.3714(6) 0.7293(5) 1.3197(5) 0.0199(16) Uani 1 1 d . . .
H29 H 1.3829 0.7937 1.3647 0.024 Uiso 1 1 calc R . .
C45 C 0.6990(6) 0.3537(6) 1.0161(5) 0.0242(17) Uani 1 1 d . . .
H45A H 0.7553 0.4163 1.0673 0.029 Uiso 1 1 calc R . .
H45B H 0.6424 0.3706 0.9871 0.029 Uiso 1 1 calc R . .
C9 C 1.0072(6) -0.2864(5) 0.7621(5) 0.0214(17) Uani 1 1 d . . .
H9 H 1.0750 -0.2973 0.7584 0.026 Uiso 1 1 calc R . .
C4 C 0.6029(6) -0.2961(5) 0.7336(5) 0.0204(16) Uani 1 1 d . . .
C5 C 0.5921(7) -0.3981(6) 0.6713(6) 0.031(2) Uani 1 1 d . . .
H5 H 0.5189 -0.4485 0.6364 0.037 Uiso 1 1 calc R . .
C46 C 0.7595(6) 0.3048(5) 0.9443(5) 0.0198(16) Uani 1 1 d . . .
H46A H 0.8392 0.3523 0.9567 0.024 Uiso 1 1 calc R . .
H46B H 0.7193 0.2872 0.8816 0.024 Uiso 1 1 calc R . .
C28 C 1.2556(6) 0.6555(5) 1.2688(5) 0.0201(16) Uani 1 1 d . . .
C23 C 0.8115(6) -0.1229(5) 0.6222(5) 0.0176(16) Uani 1 1 d . . .
C48 C 1.1041(6) 0.1711(6) 0.6462(6) 0.033(2) Uani 1 1 d . . .
H48A H 1.1555 0.1670 0.6918 0.049 Uiso 1 1 calc R . .
H48B H 1.1399 0.2355 0.6422 0.049 Uiso 1 1 calc R . .
H48C H 1.0883 0.1153 0.5865 0.049 Uiso 1 1 calc R . .
C38 C 1.3568(6) 0.1853(5) 0.8729(5) 0.0215(17) Uani 1 1 d . . .
H38A H 1.3052 0.1930 0.8296 0.026 Uiso 1 1 calc R . .
H38B H 1.4076 0.2533 0.9204 0.026 Uiso 1 1 calc R . .
C18 C 0.6616(6) -0.2884(5) 0.5118(5) 0.0225(17) Uani 1 1 d . . .
H18 H 0.6399 -0.3566 0.4697 0.027 Uiso 1 1 calc R . .
C15 C 0.5295(6) -0.1002(6) 0.6042(5) 0.0231(17) Uani 1 1 d . . .
H15 H 0.4510 -0.1387 0.5747 0.028 Uiso 1 1 calc R . .
C44 C 0.6393(6) 0.2733(6) 1.0515(5) 0.0243(18) Uani 1 1 d . . .
H44A H 0.5620 0.2271 1.0122 0.029 Uiso 1 1 calc R . .
H44B H 0.6342 0.3060 1.1152 0.029 Uiso 1 1 calc R . .
C21 C 0.9845(6) -0.1910(5) 0.5905(5) 0.0212(17) Uani 1 1 d . . .
H21 H 1.0449 -0.2120 0.5800 0.025 Uiso 1 1 calc R . .
C24 C 0.7249(6) -0.0838(5) 0.6372(5) 0.0197(16) Uani 1 1 d . . .
C34 C 1.4038(6) 0.4095(5) 1.1107(5) 0.0212(17) Uani 1 1 d . . .
H34 H 1.3891 0.3430 1.0682 0.025 Uiso 1 1 calc R . .
C47 C 1.2100(6) 0.3700(6) 0.8824(5) 0.0262(18) Uani 1 1 d . . .
H47A H 1.2853 0.4148 0.9241 0.039 Uiso 1 1 calc R . .
H47B H 1.2001 0.3891 0.8319 0.039 Uiso 1 1 calc R . .
H47C H 1.2033 0.3001 0.8581 0.039 Uiso 1 1 calc R . .
C30 C 1.4644(6) 0.7066(6) 1.3032(5) 0.0236(17) Uani 1 1 d . . .
H30 H 1.5386 0.7569 1.3353 0.028 Uiso 1 1 calc R . .
C20 C 0.8740(6) -0.2576(6) 0.5450(5) 0.0245(17) Uani 1 1 d . . .
H20 H 0.8583 -0.3251 0.5045 0.029 Uiso 1 1 calc R . .
C33 C 1.5188(6) 0.4774(5) 1.1587(5) 0.0248(18) Uani 1 1 d . . .
H33 H 1.5790 0.4561 1.1482 0.030 Uiso 1 1 calc R . .
C3 C 0.5116(6) -0.2652(6) 0.7470(5) 0.0237(18) Uani 1 1 d . . .
H3 H 0.4359 -0.3119 0.7146 0.028 Uiso 1 1 calc R . .
C13 C 0.6844(6) 0.0584(6) 0.7087(5) 0.0220(17) Uani 1 1 d . . .
H13 H 0.7083 0.1275 0.7489 0.026 Uiso 1 1 calc R . .
C32 C 1.5411(6) 0.5742(5) 1.2206(5) 0.0218(17) Uani 1 1 d . . .
H32 H 1.6173 0.6196 1.2524 0.026 Uiso 1 1 calc R . .
C17 C 0.5800(6) -0.2519(5) 0.5271(5) 0.0212(17) Uani 1 1 d . . .
H17 H 0.5029 -0.2956 0.4969 0.025 Uiso 1 1 calc R . .
C10 C 1.0127(6) -0.1902(6) 0.8235(5) 0.0224(17) Uani 1 1 d . . .
H10 H 1.0843 -0.1392 0.8612 0.027 Uiso 1 1 calc R . .
C41 C 1.2840(6) 0.0111(5) 0.8621(5) 0.0227(17) Uani 1 1 d . . .
H41A H 1.2731 -0.0285 0.8989 0.027 Uiso 1 1 calc R . .
H41B H 1.2226 -0.0268 0.8050 0.027 Uiso 1 1 calc R . .
C39 C 1.4284(6) 0.1299(5) 0.8212(5) 0.0216(17) Uani 1 1 d . . .
H39A H 1.4055 0.1099 0.7547 0.026 Uiso 1 1 calc R . .
H39B H 1.5105 0.1743 0.8441 0.026 Uiso 1 1 calc R . .
C43 C 0.7189(6) 0.2158(6) 1.0460(5) 0.0234(17) Uani 1 1 d . . .
H43A H 0.6777 0.1482 1.0440 0.028 Uiso 1 1 calc R . .
H43B H 0.7858 0.2544 1.0991 0.028 Uiso 1 1 calc R . .
C40 C 1.4027(6) 0.0346(5) 0.8412(5) 0.0189(16) Uani 1 1 d . . .
H40A H 1.4016 -0.0230 0.7875 0.023 Uiso 1 1 calc R . .
H40B H 1.4608 0.0489 0.8943 0.023 Uiso 1 1 calc R . .
C22 C 1.0081(6) -0.0891(6) 0.6543(5) 0.0215(17) Uani 1 1 d . . .
H22 H 1.0845 -0.0437 0.6855 0.026 Uiso 1 1 calc R . .
C25 C 1.0406(6) 0.5009(6) 1.1634(5) 0.0202(16) Uani 1 1 d . . .
H25 H 0.9677 0.4498 1.1288 0.024 Uiso 1 1 calc R . .
O19 O 0.2825(5) 0.6216(5) 0.4931(5) 0.0451(16) Uani 1 1 d . . .
H19 H 0.2710 0.5792 0.5152 0.068 Uiso 1 1 calc R . .
C49 C 0.2078(8) 0.6732(7) 0.5163(6) 0.045(2) Uani 1 1 d . . .
H49A H 0.2253 0.7102 0.5829 0.068 Uiso 1 1 calc R . .
H49B H 0.1288 0.6237 0.4936 0.068 Uiso 1 1 calc R . .
H49C H 0.2189 0.7207 0.4882 0.068 Uiso 1 1 calc R . .
H101 H 0.963(7) 0.129(6) 0.637(5) 0.02(3) Uiso 1 1 d . . .
H102 H 1.052(6) 0.323(6) 0.905(5) 0.03(2) Uiso 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 0.0033 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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
O2 Cu3 O4 97.83(19) . . ?
O2 Cu3 N5 90.5(2) . . ?
O4 Cu3 N5 166.7(2) . . ?
O2 Cu3 N6 166.5(2) . . ?
O4 Cu3 N6 88.7(2) . . ?
N5 Cu3 N6 81.0(2) . . ?
O2 Cu3 O7 89.62(19) . . ?
O4 Cu3 O7 94.44(19) . . ?
N5 Cu3 O7 96.0(2) . . ?
N6 Cu3 O7 101.6(2) . . ?
O1 Cu1 O5 96.95(18) . . ?
O1 Cu1 N2 88.5(2) . . ?
O5 Cu1 N2 171.6(2) . . ?
O1 Cu1 N1 163.2(2) . . ?
O5 Cu1 N1 92.6(2) . . ?
N2 Cu1 N1 80.6(2) . . ?
O1 Cu1 O5 94.25(18) . 2_757 ?
O5 Cu1 O5 83.21(18) . 2_757 ?
N2 Cu1 O5 102.83(19) . 2_757 ?
N1 Cu1 O5 100.59(19) . 2_757 ?
O3 Cu2 O6 94.24(19) . . ?
O3 Cu2 N3 168.6(2) . . ?
O6 Cu2 N3 90.4(2) . . ?
O3 Cu2 N4 92.5(2) . . ?
O6 Cu2 N4 165.7(2) . . ?
N3 Cu2 N4 80.8(2) . . ?
O3 Cu2 O8 95.4(2) . . ?
O6 Cu2 O8 96.1(2) . . ?
N3 Cu2 O8 94.4(2) . . ?
N4 Cu2 O8 95.9(2) . . ?
O10 Cl1 O11 111.0(4) . . ?
O10 Cl1 O12 109.4(4) . . ?
O11 Cl1 O12 109.8(4) . . ?
O10 Cl1 O9 108.7(3) . . ?
O11 Cl1 O9 109.6(3) . . ?
O12 Cl1 O9 108.3(3) . . ?
O14 Cl2 O16 110.0(4) . . ?
O14 Cl2 O15 109.5(4) . . ?
O16 Cl2 O15 110.5(3) . . ?
O14 Cl2 O13 109.5(4) . . ?
O16 Cl2 O13 109.5(3) . . ?
O15 Cl2 O13 107.8(3) . . ?
O4 P2 O6 115.4(3) . . ?
O4 P2 O5 111.5(3) . . ?
O6 P2 O5 110.5(3) . . ?
O4 P2 C37 104.1(3) . . ?
O6 P2 C37 106.6(3) . . ?
O5 P2 C37 108.1(3) . . ?
O1 P1 O2 114.0(3) . . ?
O1 P1 O3 112.9(3) . . ?
O2 P1 O3 110.5(3) . . ?
O1 P1 C42 106.9(3) . . ?
O2 P1 C42 104.7(3) . . ?
O3 P1 C42 107.2(3) . . ?
P2 O4 Cu3 150.6(3) . . ?
P2 O6 Cu2 137.8(3) . . ?
P2 O5 Cu1 124.5(3) . . ?
P2 O5 Cu1 128.1(3) . 2_757 ?
Cu1 O5 Cu1 96.79(18) . 2_757 ?
C48 O8 Cu2 120.8(5) . . ?
C48 O8 H101 99(9) . . ?
Cu2 O8 H101 96(8) . . ?
P1 O1 Cu1 147.1(3) . . ?
C34 N6 C35 118.2(6) . . ?
C34 N6 Cu3 129.2(5) . . ?
C35 N6 Cu3 112.6(4) . . ?
P1 O3 Cu2 120.1(3) . . ?
C47 O7 Cu3 113.8(4) . . ?
C47 O7 H102 114(5) . . ?
Cu3 O7 H102 91(5) . . ?
P1 O2 Cu3 132.3(3) . . ?
C27 C26 C25 121.5(7) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
N5 C36 C28 123.8(6) . . ?
N5 C36 C35 115.3(6) . . ?
C28 C36 C35 120.8(6) . . ?
C10 N1 C11 117.5(6) . . ?
C10 N1 Cu1 128.7(5) . . ?
C11 N1 Cu1 113.8(5) . . ?
C1 N2 C12 117.7(6) . . ?
C1 N2 Cu1 128.6(5) . . ?
C12 N2 Cu1 113.6(4) . . ?
C22 N3 C23 119.1(6) . . ?
C22 N3 Cu2 128.6(5) . . ?
C23 N3 Cu2 112.3(4) . . ?
C32 C31 C35 115.6(7) . . ?
C32 C31 C30 125.8(7) . . ?
C35 C31 C30 118.6(6) . . ?
C25 N5 C36 117.7(6) . . ?
C25 N5 Cu3 128.3(5) . . ?
C36 N5 Cu3 114.0(4) . . ?
C11 C7 C8 116.1(6) . . ?
C11 C7 C6 118.8(7) . . ?
C8 C7 C6 125.1(7) . . ?
C13 N4 C24 116.5(6) . . ?
C13 N4 Cu2 130.1(5) . . ?
C24 N4 Cu2 113.3(4) . . ?
C20 C19 C23 117.1(7) . . ?
C20 C19 C18 125.7(7) . . ?
C23 C19 C18 117.2(6) . . ?
N2 C12 C4 122.8(6) . . ?
N2 C12 C11 116.3(6) . . ?
C4 C12 C11 120.9(6) . . ?
C15 C16 C24 116.6(7) . . ?
C15 C16 C17 125.3(7) . . ?
C24 C16 C17 118.1(6) . . ?
N6 C35 C31 123.4(6) . . ?
N6 C35 C36 117.1(6) . . ?
C31 C35 C36 119.5(6) . . ?
C43 C42 C46 105.4(6) . . ?
C43 C42 P1 114.5(5) . . ?
C46 C42 P1 112.9(5) . . ?
C43 C42 H42 107.9 . . ?
C46 C42 H42 107.9 . . ?
P1 C42 H42 107.9 . . ?
C3 C2 C1 118.8(7) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
N2 C1 C2 123.1(7) . . ?
N2 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C38 C37 C41 103.7(5) . . ?
C38 C37 P2 114.1(4) . . ?
C41 C37 P2 116.6(4) . . ?
C38 C37 H37 107.3 . . ?
C41 C37 H37 107.3 . . ?
P2 C37 H37 107.3 . . ?
C9 C8 C7 119.3(7) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
N1 C11 C7 124.7(7) . . ?
N1 C11 C12 115.7(6) . . ?
C7 C11 C12 119.6(6) . . ?
C15 C14 C13 120.3(7) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C26 C27 C28 118.4(7) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 H27 120.8 . . ?
C5 C6 C7 121.6(7) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C30 C29 C28 121.1(7) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C44 C45 C46 106.3(6) . . ?
C44 C45 H45A 110.5 . . ?
C46 C45 H45A 110.5 . . ?
C44 C45 H45B 110.5 . . ?
C46 C45 H45B 110.5 . . ?
H45A C45 H45B 108.7 . . ?
C8 C9 C10 120.3(7) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C3 C4 C12 117.0(7) . . ?
C3 C4 C5 125.7(7) . . ?
C12 C4 C5 117.3(7) . . ?
C6 C5 C4 121.8(7) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C45 C46 C42 106.0(6) . . ?
C45 C46 H46A 110.5 . . ?
C42 C46 H46A 110.5 . . ?
C45 C46 H46B 110.5 . . ?
C42 C46 H46B 110.5 . . ?
H46A C46 H46B 108.7 . . ?
C36 C28 C27 117.2(6) . . ?
C36 C28 C29 118.3(6) . . ?
C27 C28 C29 124.5(7) . . ?
N3 C23 C19 121.9(6) . . ?
N3 C23 C24 117.5(6) . . ?
C19 C23 C24 120.6(6) . . ?
O8 C48 H48A 109.5 . . ?
O8 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O8 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C39 C38 C37 107.5(6) . . ?
C39 C38 H38A 110.2 . . ?
C37 C38 H38A 110.2 . . ?
C39 C38 H38B 110.2 . . ?
C37 C38 H38B 110.2 . . ?
H38A C38 H38B 108.5 . . ?
C17 C18 C19 122.1(7) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C14 C15 C16 119.7(7) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C45 C44 C43 103.3(5) . . ?
C45 C44 H44A 111.1 . . ?
C43 C44 H44A 111.1 . . ?
C45 C44 H44B 111.1 . . ?
C43 C44 H44B 111.1 . . ?
H44A C44 H44B 109.1 . . ?
C20 C21 C22 119.7(7) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
N4 C24 C16 124.2(6) . . ?
N4 C24 C23 115.4(6) . . ?
C16 C24 C23 120.4(7) . . ?
N6 C34 C33 122.5(7) . . ?
N6 C34 H34 118.7 . . ?
C33 C34 H34 118.7 . . ?
O7 C47 H47A 109.5 . . ?
O7 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O7 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C29 C30 C31 121.6(7) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C21 C20 C19 120.5(7) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C32 C33 C34 119.2(7) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C2 C3 C4 120.5(7) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
N4 C13 C14 122.7(7) . . ?
N4 C13 H13 118.6 . . ?
C14 C13 H13 118.6 . . ?
C33 C32 C31 121.1(7) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C18 C17 C16 121.5(7) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
N1 C10 C9 122.2(7) . . ?
N1 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C40 C41 C37 103.4(5) . . ?
C40 C41 H41A 111.1 . . ?
C37 C41 H41A 111.1 . . ?
C40 C41 H41B 111.1 . . ?
C37 C41 H41B 111.1 . . ?
H41A C41 H41B 109.0 . . ?
C40 C39 C38 105.5(6) . . ?
C40 C39 H39A 110.6 . . ?
C38 C39 H39A 110.6 . . ?
C40 C39 H39B 110.6 . . ?
C38 C39 H39B 110.6 . . ?
H39A C39 H39B 108.8 . . ?
C44 C43 C42 104.0(6) . . ?
C44 C43 H43A 111.0 . . ?
C42 C43 H43A 111.0 . . ?
C44 C43 H43B 111.0 . . ?
C42 C43 H43B 111.0 . . ?
H43A C43 H43B 109.0 . . ?
C41 C40 C39 105.1(5) . . ?
C41 C40 H40A 110.7 . . ?
C39 C40 H40A 110.7 . . ?
C41 C40 H40B 110.7 . . ?
C39 C40 H40B 110.7 . . ?
H40A C40 H40B 108.8 . . ?
N3 C22 C21 121.6(7) . . ?
N3 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
N5 C25 C26 121.4(7) . . ?
N5 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C49 O19 H19 109.5 . . ?
O19 C49 H49A 109.5 . . ?
O19 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O19 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu3 O2 1.912(4) . ?
Cu3 O4 1.922(4) . ?
Cu3 N5 2.016(6) . ?
Cu3 N6 2.039(6) . ?
Cu3 O7 2.280(5) . ?
Cu1 O1 1.946(4) . ?
Cu1 O5 1.965(4) . ?
Cu1 N2 2.015(5) . ?
Cu1 N1 2.032(6) . ?
Cu1 O5 2.242(5) 2_757 ?
Cu2 O3 1.941(4) . ?
Cu2 O6 1.943(4) . ?
Cu2 N3 2.024(6) . ?
Cu2 N4 2.036(5) . ?
Cu2 O8 2.269(6) . ?
Cl1 O10 1.418(6) . ?
Cl1 O11 1.430(5) . ?
Cl1 O12 1.440(6) . ?
Cl1 O9 1.460(5) . ?
Cl2 O14 1.424(6) . ?
Cl2 O16 1.426(5) . ?
Cl2 O15 1.429(5) . ?
Cl2 O13 1.451(5) . ?
P2 O4 1.520(5) . ?
P2 O6 1.521(5) . ?
P2 O5 1.543(5) . ?
P2 C37 1.809(6) . ?
P1 O1 1.518(5) . ?
P1 O2 1.519(5) . ?
P1 O3 1.547(5) . ?
P1 C42 1.815(6) . ?
O5 Cu1 2.242(5) 2_757 ?
O8 C48 1.441(9) . ?
O8 H101 0.62(7) . ?
N6 C34 1.315(8) . ?
N6 C35 1.358(8) . ?
O7 C47 1.442(8) . ?
O7 H102 0.92(7) . ?
C26 C27 1.362(9) . ?
C26 C25 1.403(10) . ?
C26 H26 0.9300 . ?
C36 N5 1.366(8) . ?
C36 C28 1.403(9) . ?
C36 C35 1.433(9) . ?
N1 C10 1.342(8) . ?
N1 C11 1.353(8) . ?
N2 C1 1.328(8) . ?
N2 C12 1.364(8) . ?
N3 C22 1.325(8) . ?
N3 C23 1.373(8) . ?
C31 C32 1.402(10) . ?
C31 C35 1.410(9) . ?
C31 C30 1.432(10) . ?
N5 C25 1.339(8) . ?
C7 C11 1.413(9) . ?
C7 C8 1.419(9) . ?
C7 C6 1.431(9) . ?
N4 C13 1.342(8) . ?
N4 C24 1.365(8) . ?
C19 C20 1.404(10) . ?
C19 C23 1.413(9) . ?
C19 C18 1.441(10) . ?
C12 C4 1.412(9) . ?
C12 C11 1.428(9) . ?
C16 C15 1.400(9) . ?
C16 C24 1.404(9) . ?
C16 C17 1.432(9) . ?
C42 C43 1.535(10) . ?
C42 C46 1.546(9) . ?
C42 H42 0.9800 . ?
C2 C3 1.365(10) . ?
C2 C1 1.403(9) . ?
C2 H2 0.9300 . ?
C1 H1 0.9300 . ?
C37 C38 1.537(9) . ?
C37 C41 1.549(9) . ?
C37 H37 0.9800 . ?
C8 C9 1.374(9) . ?
C8 H8 0.9300 . ?
C14 C15 1.360(10) . ?
C14 C13 1.387(9) . ?
C14 H14 0.9300 . ?
C27 C28 1.413(9) . ?
C27 H27 0.9300 . ?
C6 C5 1.337(10) . ?
C6 H6 0.9300 . ?
C29 C30 1.355(10) . ?
C29 C28 1.436(9) . ?
C29 H29 0.9300 . ?
C45 C44 1.531(10) . ?
C45 C46 1.541(9) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C9 C10 1.405(9) . ?
C9 H9 0.9300 . ?
C4 C3 1.393(10) . ?
C4 C5 1.456(10) . ?
C5 H5 0.9300 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C23 C24 1.414(9) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C38 C39 1.536(9) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C18 C17 1.330(9) . ?
C18 H18 0.9300 . ?
C15 H15 0.9300 . ?
C44 C43 1.531(9) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C21 C20 1.348(9) . ?
C21 C22 1.416(9) . ?
C21 H21 0.9300 . ?
C34 C33 1.401(9) . ?
C34 H34 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C30 H30 0.9300 . ?
C20 H20 0.9300 . ?
C33 C32 1.351(10) . ?
C33 H33 0.9300 . ?
C3 H3 0.9300 . ?
C13 H13 0.9300 . ?
C32 H32 0.9300 . ?
C17 H17 0.9300 . ?
C10 H10 0.9300 . ?
C41 C40 1.520(9) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C39 C40 1.532(9) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C22 H22 0.9300 . ?
C25 H25 0.9300 . ?
O19 C49 1.414(9) . ?
O19 H19 0.8200 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 P2 O4 Cu3 36.6(7) . . . . ?
O5 P2 O4 Cu3 -90.6(6) . . . . ?
C37 P2 O4 Cu3 153.1(6) . . . . ?
O2 Cu3 O4 P2 35.7(6) . . . . ?
N5 Cu3 O4 P2 164.1(7) . . . . ?
N6 Cu3 O4 P2 -156.1(6) . . . . ?
O7 Cu3 O4 P2 -54.5(6) . . . . ?
O4 P2 O6 Cu2 -77.9(5) . . . . ?
O5 P2 O6 Cu2 49.7(5) . . . . ?
C37 P2 O6 Cu2 167.0(4) . . . . ?
O3 Cu2 O6 P2 53.5(4) . . . . ?
N3 Cu2 O6 P2 -116.1(4) . . . . ?
N4 Cu2 O6 P2 -64.2(10) . . . . ?
O8 Cu2 O6 P2 149.4(4) . . . . ?
O4 P2 O5 Cu1 99.8(3) . . . . ?
O6 P2 O5 Cu1 -30.0(4) . . . . ?
C37 P2 O5 Cu1 -146.4(3) . . . . ?
O4 P2 O5 Cu1 -36.5(4) . . . 2_757 ?
O6 P2 O5 Cu1 -166.3(3) . . . 2_757 ?
C37 P2 O5 Cu1 77.3(4) . . . 2_757 ?
O1 Cu1 O5 P2 -53.3(3) . . . . ?
N2 Cu1 O5 P2 76.7(15) . . . . ?
N1 Cu1 O5 P2 112.8(3) . . . . ?
O5 Cu1 O5 P2 -146.8(4) 2_757 . . . ?
O1 Cu1 O5 Cu1 93.48(19) . . . 2_757 ?
N2 Cu1 O5 Cu1 -136.5(14) . . . 2_757 ?
N1 Cu1 O5 Cu1 -100.4(2) . . . 2_757 ?
O5 Cu1 O5 Cu1 0.0 2_757 . . 2_757 ?
O3 Cu2 O8 C48 124.8(6) . . . . ?
O6 Cu2 O8 C48 29.9(6) . . . . ?
N3 Cu2 O8 C48 -60.9(6) . . . . ?
N4 Cu2 O8 C48 -142.2(6) . . . . ?
O2 P1 O1 Cu1 -95.4(6) . . . . ?
O3 P1 O1 Cu1 31.8(6) . . . . ?
C42 P1 O1 Cu1 149.5(5) . . . . ?
O5 Cu1 O1 P1 50.3(6) . . . . ?
N2 Cu1 O1 P1 -123.3(6) . . . . ?
N1 Cu1 O1 P1 -74.0(9) . . . . ?
O5 Cu1 O1 P1 133.9(6) 2_757 . . . ?
O2 Cu3 N6 C34 125.4(9) . . . . ?
O4 Cu3 N6 C34 5.8(6) . . . . ?
N5 Cu3 N6 C34 177.2(7) . . . . ?
O7 Cu3 N6 C34 -88.5(6) . . . . ?
O2 Cu3 N6 C35 -52.8(11) . . . . ?
O4 Cu3 N6 C35 -172.4(5) . . . . ?
N5 Cu3 N6 C35 -1.0(5) . . . . ?
O7 Cu3 N6 C35 93.3(5) . . . . ?
O1 P1 O3 Cu2 -2.4(4) . . . . ?
O2 P1 O3 Cu2 126.6(3) . . . . ?
C42 P1 O3 Cu2 -119.9(3) . . . . ?
O6 Cu2 O3 P1 -78.2(3) . . . . ?
N3 Cu2 O3 P1 35.5(12) . . . . ?
N4 Cu2 O3 P1 89.1(3) . . . . ?
O8 Cu2 O3 P1 -174.8(3) . . . . ?
O2 Cu3 O7 C47 -141.5(5) . . . . ?
O4 Cu3 O7 C47 -43.6(5) . . . . ?
N5 Cu3 O7 C47 128.0(5) . . . . ?
N6 Cu3 O7 C47 46.0(5) . . . . ?
O1 P1 O2 Cu3 90.2(4) . . . . ?
O3 P1 O2 Cu3 -38.3(4) . . . . ?
C42 P1 O2 Cu3 -153.4(4) . . . . ?
O4 Cu3 O2 P1 -40.0(4) . . . . ?
N5 Cu3 O2 P1 150.4(4) . . . . ?
N6 Cu3 O2 P1 -158.7(7) . . . . ?
O7 Cu3 O2 P1 54.4(4) . . . . ?
O1 Cu1 N1 C10 130.3(7) . . . . ?
O5 Cu1 N1 C10 5.5(6) . . . . ?
N2 Cu1 N1 C10 -179.5(6) . . . . ?
O5 Cu1 N1 C10 -78.1(6) 2_757 . . . ?
O1 Cu1 N1 C11 -48.7(9) . . . . ?
O5 Cu1 N1 C11 -173.4(5) . . . . ?
N2 Cu1 N1 C11 1.5(5) . . . . ?
O5 Cu1 N1 C11 103.0(5) 2_757 . . . ?
O1 Cu1 N2 C1 -11.6(6) . . . . ?
O5 Cu1 N2 C1 -142.1(13) . . . . ?
N1 Cu1 N2 C1 -178.7(6) . . . . ?
O5 Cu1 N2 C1 82.5(6) 2_757 . . . ?
O1 Cu1 N2 C12 165.9(5) . . . . ?
O5 Cu1 N2 C12 35.4(17) . . . . ?
N1 Cu1 N2 C12 -1.3(5) . . . . ?
O5 Cu1 N2 C12 -100.1(5) 2_757 . . . ?
O3 Cu2 N3 C22 -130.8(10) . . . . ?
O6 Cu2 N3 C22 -16.7(6) . . . . ?
N4 Cu2 N3 C22 174.6(6) . . . . ?
O8 Cu2 N3 C22 79.4(6) . . . . ?
O3 Cu2 N3 C23 47.4(13) . . . . ?
O6 Cu2 N3 C23 161.5(5) . . . . ?
N4 Cu2 N3 C23 -7.2(5) . . . . ?
O8 Cu2 N3 C23 -102.4(5) . . . . ?
C28 C36 N5 C25 0.2(10) . . . . ?
C35 C36 N5 C25 178.6(6) . . . . ?
C28 C36 N5 Cu3 -178.9(5) . . . . ?
C35 C36 N5 Cu3 -0.4(8) . . . . ?
O2 Cu3 N5 C25 -8.7(6) . . . . ?
O4 Cu3 N5 C25 -137.7(8) . . . . ?
N6 Cu3 N5 C25 -178.1(6) . . . . ?
O7 Cu3 N5 C25 81.0(6) . . . . ?
O2 Cu3 N5 C36 170.2(5) . . . . ?
O4 Cu3 N5 C36 41.2(12) . . . . ?
N6 Cu3 N5 C36 0.8(5) . . . . ?
O7 Cu3 N5 C36 -100.1(5) . . . . ?
O3 Cu2 N4 C13 13.7(6) . . . . ?
O6 Cu2 N4 C13 131.7(8) . . . . ?
N3 Cu2 N4 C13 -175.5(6) . . . . ?
O8 Cu2 N4 C13 -82.0(6) . . . . ?
O3 Cu2 N4 C24 -162.9(5) . . . . ?
O6 Cu2 N4 C24 -44.9(11) . . . . ?
N3 Cu2 N4 C24 7.9(5) . . . . ?
O8 Cu2 N4 C24 101.4(5) . . . . ?
C1 N2 C12 C4 -2.2(10) . . . . ?
Cu1 N2 C12 C4 -179.9(5) . . . . ?
C1 N2 C12 C11 178.6(6) . . . . ?
Cu1 N2 C12 C11 0.8(8) . . . . ?
C34 N6 C35 C31 2.2(10) . . . . ?
Cu3 N6 C35 C31 -179.4(5) . . . . ?
C34 N6 C35 C36 -177.3(6) . . . . ?
Cu3 N6 C35 C36 1.1(8) . . . . ?
C32 C31 C35 N6 -1.8(10) . . . . ?
C30 C31 C35 N6 -179.7(6) . . . . ?
C32 C31 C35 C36 177.7(6) . . . . ?
C30 C31 C35 C36 -0.2(10) . . . . ?
N5 C36 C35 N6 -0.5(9) . . . . ?
C28 C36 C35 N6 178.0(6) . . . . ?
N5 C36 C35 C31 -180.0(6) . . . . ?
C28 C36 C35 C31 -1.5(10) . . . . ?
O1 P1 C42 C43 66.1(6) . . . . ?
O2 P1 C42 C43 -55.1(6) . . . . ?
O3 P1 C42 C43 -172.5(5) . . . . ?
O1 P1 C42 C46 -173.3(5) . . . . ?
O2 P1 C42 C46 65.5(6) . . . . ?
O3 P1 C42 C46 -51.9(6) . . . . ?
C12 N2 C1 C2 2.9(10) . . . . ?
Cu1 N2 C1 C2 -179.8(5) . . . . ?
C3 C2 C1 N2 -2.1(11) . . . . ?
O4 P2 C37 C38 -73.7(5) . . . . ?
O6 P2 C37 C38 48.7(5) . . . . ?
O5 P2 C37 C38 167.6(5) . . . . ?
O4 P2 C37 C41 165.3(5) . . . . ?
O6 P2 C37 C41 -72.2(6) . . . . ?
O5 P2 C37 C41 46.6(6) . . . . ?
C11 C7 C8 C9 1.9(10) . . . . ?
C6 C7 C8 C9 -178.6(7) . . . . ?
C10 N1 C11 C7 0.1(10) . . . . ?
Cu1 N1 C11 C7 179.2(5) . . . . ?
C10 N1 C11 C12 179.4(6) . . . . ?
Cu1 N1 C11 C12 -1.6(7) . . . . ?
C8 C7 C11 N1 -2.0(10) . . . . ?
C6 C7 C11 N1 178.5(6) . . . . ?
C8 C7 C11 C12 178.8(6) . . . . ?
C6 C7 C11 C12 -0.8(10) . . . . ?
N2 C12 C11 N1 0.5(9) . . . . ?
C4 C12 C11 N1 -178.8(6) . . . . ?
N2 C12 C11 C7 179.8(6) . . . . ?
C4 C12 C11 C7 0.5(10) . . . . ?
C25 C26 C27 C28 0.1(11) . . . . ?
C11 C7 C6 C5 0.8(11) . . . . ?
C8 C7 C6 C5 -178.6(7) . . . . ?
C7 C8 C9 C10 -0.1(10) . . . . ?
N2 C12 C4 C3 0.8(10) . . . . ?
C11 C12 C4 C3 180.0(6) . . . . ?
N2 C12 C4 C5 -179.5(6) . . . . ?
C11 C12 C4 C5 -0.3(10) . . . . ?
C7 C6 C5 C4 -0.7(12) . . . . ?
C3 C4 C5 C6 -179.9(7) . . . . ?
C12 C4 C5 C6 0.4(11) . . . . ?
C44 C45 C46 C42 -11.6(7) . . . . ?
C43 C42 C46 C45 -12.7(7) . . . . ?
P1 C42 C46 C45 -138.4(5) . . . . ?
N5 C36 C28 C27 -0.4(10) . . . . ?
C35 C36 C28 C27 -178.8(6) . . . . ?
N5 C36 C28 C29 179.5(6) . . . . ?
C35 C36 C28 C29 1.1(10) . . . . ?
C26 C27 C28 C36 0.3(10) . . . . ?
C26 C27 C28 C29 -179.7(7) . . . . ?
C30 C29 C28 C36 1.0(11) . . . . ?
C30 C29 C28 C27 -179.1(7) . . . . ?
C22 N3 C23 C19 2.8(10) . . . . ?
Cu2 N3 C23 C19 -175.6(5) . . . . ?
C22 N3 C23 C24 -176.0(6) . . . . ?
Cu2 N3 C23 C24 5.6(8) . . . . ?
C20 C19 C23 N3 -1.0(10) . . . . ?
C18 C19 C23 N3 179.6(6) . . . . ?
C20 C19 C23 C24 177.8(7) . . . . ?
C18 C19 C23 C24 -1.6(10) . . . . ?
C41 C37 C38 C39 -20.3(7) . . . . ?
P2 C37 C38 C39 -148.2(5) . . . . ?
C20 C19 C18 C17 -178.8(7) . . . . ?
C23 C19 C18 C17 0.5(11) . . . . ?
C13 C14 C15 C16 -2.1(11) . . . . ?
C24 C16 C15 C14 0.8(10) . . . . ?
C17 C16 C15 C14 -177.4(7) . . . . ?
C46 C45 C44 C43 31.4(7) . . . . ?
C13 N4 C24 C16 -2.4(10) . . . . ?
Cu2 N4 C24 C16 174.7(6) . . . . ?
C13 N4 C24 C23 175.7(6) . . . . ?
Cu2 N4 C24 C23 -7.2(8) . . . . ?
C15 C16 C24 N4 1.5(11) . . . . ?
C17 C16 C24 N4 179.8(6) . . . . ?
C15 C16 C24 C23 -176.5(6) . . . . ?
C17 C16 C24 C23 1.8(10) . . . . ?
N3 C23 C24 N4 1.1(9) . . . . ?
C19 C23 C24 N4 -177.8(6) . . . . ?
N3 C23 C24 C16 179.3(6) . . . . ?
C19 C23 C24 C16 0.5(11) . . . . ?
C35 N6 C34 C33 -1.2(11) . . . . ?
Cu3 N6 C34 C33 -179.3(5) . . . . ?
C28 C29 C30 C31 -2.7(11) . . . . ?
C32 C31 C30 C29 -175.3(7) . . . . ?
C35 C31 C30 C29 2.3(11) . . . . ?
C22 C21 C20 C19 1.9(11) . . . . ?
C23 C19 C20 C21 -1.4(11) . . . . ?
C18 C19 C20 C21 178.0(7) . . . . ?
N6 C34 C33 C32 0.0(11) . . . . ?
C1 C2 C3 C4 0.6(11) . . . . ?
C12 C4 C3 C2 0.0(10) . . . . ?
C5 C4 C3 C2 -179.7(7) . . . . ?
C24 N4 C13 C14 1.0(10) . . . . ?
Cu2 N4 C13 C14 -175.5(5) . . . . ?
C15 C14 C13 N4 1.2(11) . . . . ?
C34 C33 C32 C31 0.3(11) . . . . ?
C35 C31 C32 C33 0.5(11) . . . . ?
C30 C31 C32 C33 178.2(7) . . . . ?
C19 C18 C17 C16 1.7(11) . . . . ?
C15 C16 C17 C18 175.2(7) . . . . ?
C24 C16 C17 C18 -2.9(11) . . . . ?
C11 N1 C10 C9 1.9(10) . . . . ?
Cu1 N1 C10 C9 -177.0(5) . . . . ?
C8 C9 C10 N1 -1.9(11) . . . . ?
C38 C37 C41 C40 35.6(7) . . . . ?
P2 C37 C41 C40 161.9(5) . . . . ?
C37 C38 C39 C40 -2.7(7) . . . . ?
C45 C44 C43 C42 -39.2(7) . . . . ?
C46 C42 C43 C44 32.2(7) . . . . ?
P1 C42 C43 C44 156.9(5) . . . . ?
C37 C41 C40 C39 -37.9(7) . . . . ?
C38 C39 C40 C41 25.2(7) . . . . ?
C23 N3 C22 C21 -2.3(10) . . . . ?
Cu2 N3 C22 C21 175.8(5) . . . . ?
C20 C21 C22 N3 -0.1(11) . . . . ?
C36 N5 C25 C26 0.2(10) . . . . ?
Cu3 N5 C25 C26 179.1(5) . . . . ?
C27 C26 C25 N5 -0.4(11) . . . . ?
