#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:01:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179089 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/51/4305140.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_4305140
loop_
_publ_author_name
'Vadapalli Chandrasekhar'
'Loganathan Nagarajan'
'Rodolphe Clérac'
'Surajit Ghosh'
'Tapas Senapati'
'Sandeep Verma'
_publ_contact_author_address
;
Department of Chemistry
Indian Institute of Technology Kanpur
Kanpur-208 016
India
;
_publ_contact_author_email       vc@iitk.ac.in
_publ_contact_author_name        'Prof. V. Chandrasekhar'
_publ_section_title
;
Barrel- and Crown-Shaped Dodecanuclear Copper(II) Cages Built from
Phosphonate, Pyrazole, and Hydroxide Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5347
_journal_page_last               5354
_journal_paper_doi               10.1021/ic800509f
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C69 H124 Cu12 N20 O21 P4'
_chemical_formula_sum            'C69 H124 Cu12 N20 O21 P4'
_chemical_formula_weight         2456.24
_chemical_name_common            'metal phosphonate'
_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                95.156(5)
_cell_angle_beta                 97.146(5)
_cell_angle_gamma                108.988(4)
_cell_formula_units_Z            2
_cell_length_a                   16.0202(8)
_cell_length_b                   16.4860(7)
_cell_length_c                   20.6953(15)
_cell_measurement_temperature    153(2)
_cell_volume                     5078.5(5)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_sigmaI/netI    0.3768
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28514
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        0.0000
_exptl_absorpt_coefficient_mu    2.589
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2508
_exptl_crystal_size_max          0.066
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.019
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.678
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1165
_refine_ls_number_reflns         17401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.678
_refine_ls_R_factor_all          0.1485
_refine_ls_R_factor_gt           0.0551
_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)+(0.0488P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1147
_reflns_number_gt                5743
_reflns_number_total             17401
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800509f-file003.cif
_cod_data_source_block           Cu12DMPZ
_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               4305140
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
Cu1 Cu 0.79845(7) 0.48024(7) 0.84604(6) 0.0525(4) Uani 1 1 d . . .
Cu2 Cu 0.71395(7) 0.54915(7) 0.73493(5) 0.0456(3) Uani 1 1 d . . .
Cu3 Cu 0.54163(7) 0.49010(6) 0.64058(5) 0.0408(3) Uani 1 1 d . . .
Cu4 Cu 0.44363(7) 0.25658(6) 0.62816(5) 0.0395(3) Uani 1 1 d . . .
Cu5 Cu 0.32866(7) 0.36745(6) 0.63298(5) 0.0392(3) Uani 1 1 d . . .
Cu6 Cu 0.24731(7) 0.15617(7) 0.54932(5) 0.0439(3) Uani 1 1 d . . .
Cu7 Cu 0.28710(6) 0.21070(6) 0.70703(5) 0.0385(3) Uani 1 1 d . . .
Cu8 Cu 0.43980(7) 0.13843(6) 0.77382(5) 0.0394(3) Uani 1 1 d . . .
Cu9 Cu 0.63273(7) 0.13031(6) 0.83897(5) 0.0387(3) Uani 1 1 d . . .
Cu10 Cu 0.68460(7) 0.19670(7) 0.99721(5) 0.0424(3) Uani 1 1 d . . .
Cu11 Cu 0.80396(7) 0.28946(6) 0.87926(5) 0.0426(3) Uani 1 1 d . . .
Cu12 Cu 0.62724(7) 0.30843(6) 0.89479(5) 0.0389(3) Uani 1 1 d . . .
N1 N 0.8472(5) 0.6072(5) 0.8459(4) 0.055(2) Uani 1 1 d . . .
N2 N 0.8045(4) 0.6384(5) 0.7986(3) 0.047(2) Uani 1 1 d . . .
N3 N 0.7208(6) 0.6058(5) 0.6543(3) 0.044(2) Uani 1 1 d . . .
N4 N 0.6387(4) 0.5821(4) 0.6170(4) 0.0363(19) Uani 1 1 d . . .
N5 N 0.4493(5) 0.5446(5) 0.6402(3) 0.043(2) Uani 1 1 d . . .
N6 N 0.3589(5) 0.4969(4) 0.6330(3) 0.0404(19) Uani 1 1 d . . .
N7 N 0.1930(6) 0.1088(4) 0.4553(4) 0.055(2) Uani 1 1 d . . .
N8 N 0.1026(6) 0.0990(5) 0.4403(4) 0.063(3) Uani 1 1 d . . .
N9 N 0.3270(5) 0.0898(5) 0.5623(3) 0.041(2) Uani 1 1 d . . .
N10 N 0.4137(5) 0.1326(4) 0.5926(3) 0.0406(19) Uani 1 1 d . . .
N11 N 0.2563(5) 0.1359(4) 0.7784(3) 0.0348(18) Uani 1 1 d . . .
N12 N 0.3232(4) 0.1009(4) 0.7990(3) 0.0353(19) Uani 1 1 d . . .
N13 N 0.4619(5) 0.0277(4) 0.7636(3) 0.0331(18) Uani 1 1 d . . .
N14 N 0.5456(4) 0.0238(4) 0.7856(3) 0.0350(19) Uani 1 1 d . . .
N15 N 0.5397(5) 0.2524(4) 0.9490(3) 0.041(2) Uani 1 1 d . . .
N16 N 0.5650(5) 0.1989(4) 0.9911(3) 0.041(2) Uani 1 1 d . . .
N17 N 0.7269(5) 0.2249(5) 1.0937(4) 0.047(2) Uani 1 1 d . . .
N18 N 0.7945(4) 0.1952(4) 1.1165(4) 0.037(2) Uani 1 1 d . . .
N19 N 0.9121(5) 0.3744(4) 0.8583(3) 0.045(2) Uani 1 1 d . . .
N20 N 0.9075(5) 0.4531(5) 0.8361(4) 0.059(2) Uani 1 1 d . . .
O1 O 0.6771(3) 0.4909(3) 0.8108(2) 0.0328(14) Uani 1 1 d . . .
O2 O 0.5080(3) 0.4187(3) 0.7869(3) 0.0485(16) Uani 1 1 d . . .
O3 O 0.5971(3) 0.4140(3) 0.8958(3) 0.0450(16) Uani 1 1 d . . .
O4 O 0.6379(3) 0.4447(3) 0.6759(2) 0.0418(15) Uani 1 1 d . . .
O5 O 0.5652(3) 0.2925(3) 0.6155(3) 0.0508(17) Uani 1 1 d . . .
O6 O 0.6779(4) 0.3201(4) 0.7187(3) 0.0578(18) Uani 1 1 d . . .
O7 O 0.4566(3) 0.3841(3) 0.6568(2) 0.0354(14) Uani 1 1 d . . .
O8 O 0.3178(3) 0.2442(3) 0.6209(2) 0.0380(15) Uani 1 1 d . . .
O9 O 0.1656(3) 0.2098(3) 0.6804(3) 0.0402(15) Uani 1 1 d . . .
O10 O 0.2021(3) 0.3376(3) 0.6146(3) 0.0482(16) Uani 1 1 d . . .
O11 O 0.1400(3) 0.1839(3) 0.5550(3) 0.0470(16) Uani 1 1 d . . .
O12 O 0.4161(3) 0.2329(3) 0.7355(2) 0.0392(15) Uani 1 1 d . . .
O13 O 0.5658(3) 0.2016(3) 0.7999(2) 0.0369(15) Uani 1 1 d . . .
O14 O 0.8559(3) 0.2043(3) 0.9057(3) 0.0469(16) Uani 1 1 d . . .
O15 O 0.7134(3) 0.0734(3) 0.8743(2) 0.0355(15) Uani 1 1 d . . .
O16 O 0.7719(3) 0.1375(3) 0.9937(3) 0.0471(16) Uani 1 1 d . . .
O17 O 0.6921(3) 0.2283(3) 0.9100(2) 0.0360(15) Uani 1 1 d . . .
O18 O 0.7310(3) 0.3598(3) 0.8486(2) 0.0399(15) Uani 1 1 d . . .
O19 O 0.3279(4) 0.3673(4) 0.7561(3) 0.0612(18) Uani 1 1 d . . .
H19 H 0.3792 0.3925 0.7753 0.092 Uiso 1 1 calc R . .
O20 O 0.7448(4) 0.2021(4) 0.7651(3) 0.0655(19) Uani 1 1 d . . .
H20 H 0.7114 0.1702 0.7863 0.098 Uiso 1 1 calc R . .
O21 O 0.7805(8) 0.4955(9) 0.9603(6) 0.081(4) Uiso 0.50 1 d P . .
O22 O 0.750(3) 0.464(3) 1.081(2) 0.45(2) Uiso 0.50 1 d P . .
P1 P 0.58775(16) 0.46458(15) 0.83850(12) 0.0364(6) Uani 1 1 d . . .
P2 P 0.65033(16) 0.35431(15) 0.65740(13) 0.0407(7) Uani 1 1 d . . .
P3 P 0.14045(15) 0.24423(16) 0.61699(13) 0.0423(7) Uani 1 1 d . . .
P4 P 0.79584(16) 0.12087(16) 0.92532(13) 0.0407(7) Uani 1 1 d . . .
C1 C 0.9645(7) 0.6550(6) 0.9470(5) 0.105(4) Uani 1 1 d . . .
H1A H 0.9295 0.6294 0.9790 0.157 Uiso 1 1 calc R . .
H1B H 1.0092 0.7090 0.9671 0.157 Uiso 1 1 calc R . .
H1C H 0.9932 0.6165 0.9304 0.157 Uiso 1 1 calc R . .
C2 C 0.9044(6) 0.6711(6) 0.8910(5) 0.060(3) Uani 1 1 d . . .
C3 C 0.8985(6) 0.7477(6) 0.8697(5) 0.062(3) Uani 1 1 d . . .
H3 H 0.9322 0.8035 0.8899 0.074 Uiso 1 1 calc R . .
C4 C 0.8354(7) 0.7271(6) 0.8145(5) 0.059(3) Uani 1 1 d . . .
C5 C 0.7993(6) 0.7848(6) 0.7761(5) 0.079(3) Uani 1 1 d . . .
H5A H 0.7702 0.7544 0.7332 0.118 Uiso 1 1 calc R . .
H5B H 0.8476 0.8359 0.7719 0.118 Uiso 1 1 calc R . .
H5C H 0.7571 0.8010 0.7987 0.118 Uiso 1 1 calc R . .
C6 C 0.8812(6) 0.6899(6) 0.6524(5) 0.073(3) Uani 1 1 d . . .
H6A H 0.8882 0.6845 0.6984 0.110 Uiso 1 1 calc R . .
H6B H 0.9051 0.7498 0.6468 0.110 Uiso 1 1 calc R . .
H6C H 0.9127 0.6580 0.6305 0.110 Uiso 1 1 calc R . .
C7 C 0.7824(7) 0.6537(6) 0.6229(5) 0.051(3) Uani 1 1 d . . .
C8 C 0.7405(7) 0.6664(6) 0.5666(5) 0.056(3) Uani 1 1 d . . .
H8 H 0.7673 0.6998 0.5360 0.067 Uiso 1 1 calc R . .
C9 C 0.6513(8) 0.6214(6) 0.5620(5) 0.053(3) Uani 1 1 d . . .
C10 C 0.5708(6) 0.6133(6) 0.5111(4) 0.066(3) Uani 1 1 d . . .
H10A H 0.5610 0.5655 0.4775 0.100 Uiso 1 1 calc R . .
H10B H 0.5819 0.6658 0.4916 0.100 Uiso 1 1 calc R . .
H10C H 0.5188 0.6036 0.5319 0.100 Uiso 1 1 calc R . .
C11 C 0.5385(6) 0.7041(5) 0.6612(5) 0.079(3) Uani 1 1 d . . .
H11A H 0.5311 0.7529 0.6857 0.118 Uiso 1 1 calc R . .
H11B H 0.5562 0.7195 0.6201 0.118 Uiso 1 1 calc R . .
H11C H 0.5836 0.6876 0.6860 0.118 Uiso 1 1 calc R . .
C12 C 0.4518(7) 0.6299(6) 0.6485(4) 0.050(3) Uani 1 1 d . . .
C13 C 0.3693(7) 0.6327(6) 0.6435(4) 0.059(3) Uani 1 1 d . . .
H13 H 0.3546 0.6829 0.6463 0.071 Uiso 1 1 calc R . .
C14 C 0.3089(6) 0.5493(6) 0.6332(5) 0.055(3) Uani 1 1 d . . .
C15 C 0.2117(6) 0.5189(6) 0.6248(6) 0.097(4) Uani 1 1 d . . .
H15A H 0.1875 0.4800 0.5844 0.146 Uiso 1 1 calc R . .
H15B H 0.1912 0.5675 0.6234 0.146 Uiso 1 1 calc R . .
H15C H 0.1922 0.4892 0.6609 0.146 Uiso 1 1 calc R . .
C16 C 0.3118(8) 0.0900(6) 0.3977(5) 0.095(4) Uani 1 1 d . . .
H16A H 0.3469 0.1099 0.4408 0.142 Uiso 1 1 calc R . .
H16B H 0.3368 0.1293 0.3681 0.142 Uiso 1 1 calc R . .
H16C H 0.3124 0.0334 0.3826 0.142 Uiso 1 1 calc R . .
C17 C 0.2161(9) 0.0856(6) 0.4004(6) 0.063(3) Uani 1 1 d . . .
C18 C 0.1458(11) 0.0587(6) 0.3500(5) 0.080(4) Uani 1 1 d . . .
H18 H 0.1457 0.0379 0.3067 0.096 Uiso 1 1 calc R . .
C19 C 0.0765(9) 0.0687(6) 0.3762(7) 0.072(4) Uani 1 1 d . . .
C20 C -0.0211(8) 0.0472(7) 0.3461(5) 0.115(5) Uani 1 1 d . . .
H20A H -0.0326 0.0998 0.3399 0.172 Uiso 1 1 calc R . .
H20B H -0.0589 0.0167 0.3749 0.172 Uiso 1 1 calc R . .
H20C H -0.0333 0.0114 0.3044 0.172 Uiso 1 1 calc R . .
C21 C 0.2291(6) -0.0605(5) 0.5120(4) 0.067(3) Uani 1 1 d . . .
H21A H 0.1901 -0.0312 0.4949 0.100 Uiso 1 1 calc R . .
H21B H 0.2025 -0.0951 0.5439 0.100 Uiso 1 1 calc R . .
H21C H 0.2381 -0.0971 0.4768 0.100 Uiso 1 1 calc R . .
C22 C 0.3174(6) 0.0051(6) 0.5441(5) 0.051(3) Uani 1 1 d . . .
C23 C 0.3980(7) -0.0043(6) 0.5604(4) 0.053(3) Uani 1 1 d . . .
H23 H 0.4108 -0.0552 0.5529 0.063 Uiso 1 1 calc R . .
C24 C 0.4580(6) 0.0754(6) 0.5903(4) 0.035(2) Uani 1 1 d . . .
C25 C 0.5543(5) 0.0963(5) 0.6205(4) 0.047(3) Uani 1 1 d . . .
H25A H 0.5774 0.1546 0.6427 0.071 Uiso 1 1 calc R . .
H25B H 0.5885 0.0904 0.5865 0.071 Uiso 1 1 calc R . .
H25C H 0.5582 0.0571 0.6513 0.071 Uiso 1 1 calc R . .
C26 C 0.1073(5) 0.1367(6) 0.8014(4) 0.061(3) Uani 1 1 d . . .
H26A H 0.1204 0.1871 0.7792 0.091 Uiso 1 1 calc R . .
H26B H 0.0918 0.1502 0.8434 0.091 Uiso 1 1 calc R . .
H26C H 0.0580 0.0906 0.7754 0.091 Uiso 1 1 calc R . .
C27 C 0.1882(6) 0.1090(6) 0.8111(4) 0.039(2) Uani 1 1 d . . .
C28 C 0.2088(6) 0.0559(6) 0.8545(4) 0.046(3) Uani 1 1 d . . .
H28 H 0.1729 0.0275 0.8833 0.056 Uiso 1 1 calc R . .
C29 C 0.2918(7) 0.0532(6) 0.8470(4) 0.044(3) Uani 1 1 d . . .
C30 C 0.3445(5) 0.0067(5) 0.8827(4) 0.047(3) Uani 1 1 d . . .
H30A H 0.3340 -0.0486 0.8577 0.071 Uiso 1 1 calc R . .
H30B H 0.3264 -0.0016 0.9249 0.071 Uiso 1 1 calc R . .
H30C H 0.4070 0.0403 0.8887 0.071 Uiso 1 1 calc R . .
C31 C 0.3150(5) -0.0677(5) 0.7007(4) 0.052(3) Uani 1 1 d . . .
H31A H 0.2787 -0.0720 0.7347 0.078 Uiso 1 1 calc R . .
H31B H 0.2941 -0.1213 0.6714 0.078 Uiso 1 1 calc R . .
H31C H 0.3112 -0.0216 0.6766 0.078 Uiso 1 1 calc R . .
C32 C 0.4081(7) -0.0499(6) 0.7303(4) 0.048(3) Uani 1 1 d . . .
C33 C 0.4569(6) -0.1025(6) 0.7335(4) 0.051(3) Uani 1 1 d . . .
H33 H 0.4366 -0.1604 0.7150 0.061 Uiso 1 1 calc R . .
C34 C 0.5407(6) -0.0587(6) 0.7680(4) 0.041(2) Uani 1 1 d . . .
C35 C 0.6195(6) -0.0891(6) 0.7832(4) 0.066(3) Uani 1 1 d . . .
H35A H 0.6739 -0.0425 0.7821 0.099 Uiso 1 1 calc R . .
H35B H 0.6139 -0.1370 0.7510 0.099 Uiso 1 1 calc R . .
H35C H 0.6208 -0.1069 0.8261 0.099 Uiso 1 1 calc R . .
C36 C 0.4031(5) 0.2916(5) 0.9146(4) 0.044(2) Uani 1 1 d . . .
H36A H 0.4201 0.3510 0.9340 0.065 Uiso 1 1 calc R . .
H36B H 0.3403 0.2632 0.9140 0.065 Uiso 1 1 calc R . .
H36C H 0.4155 0.2894 0.8703 0.065 Uiso 1 1 calc R . .
C37 C 0.4558(6) 0.2463(5) 0.9545(4) 0.034(2) Uani 1 1 d . . .
C38 C 0.4221(6) 0.1879(5) 0.9991(4) 0.045(3) Uani 1 1 d . . .
H38 H 0.3656 0.1714 1.0113 0.053 Uiso 1 1 calc R . .
C39 C 0.4934(6) 0.1610(5) 1.0202(4) 0.040(2) Uani 1 1 d . . .
C40 C 0.4964(6) 0.0952(6) 1.0664(4) 0.064(3) Uani 1 1 d . . .
H40A H 0.5394 0.0689 1.0561 0.096 Uiso 1 1 calc R . .
H40B H 0.4384 0.0514 1.0614 0.096 Uiso 1 1 calc R . .
H40C H 0.5134 0.1237 1.1110 0.096 Uiso 1 1 calc R . .
C41 C 0.6421(7) 0.3109(7) 1.1451(5) 0.088(4) Uani 1 1 d . . .
H41A H 0.6367 0.3307 1.1031 0.132 Uiso 1 1 calc R . .
H41B H 0.6606 0.3595 1.1793 0.132 Uiso 1 1 calc R . .
H41C H 0.5853 0.2710 1.1505 0.132 Uiso 1 1 calc R . .
C42 C 0.7106(6) 0.2663(6) 1.1490(5) 0.047(3) Uani 1 1 d . . .
C43 C 0.7659(6) 0.2618(6) 1.2039(5) 0.052(3) Uani 1 1 d . . .
H43 H 0.7675 0.2844 1.2470 0.063 Uiso 1 1 calc R . .
C44 C 0.8190(5) 0.2164(5) 1.1819(5) 0.041(3) Uani 1 1 d . . .
C45 C 0.8890(5) 0.1919(5) 1.2198(4) 0.043(2) Uani 1 1 d . . .
H45A H 0.8724 0.1300 1.2142 0.064 Uiso 1 1 calc R . .
H45B H 0.8956 0.2132 1.2655 0.064 Uiso 1 1 calc R . .
H45C H 0.9447 0.2167 1.2043 0.064 Uiso 1 1 calc R . .
C46 C 1.0273(6) 0.3002(6) 0.8648(5) 0.089(4) Uani 1 1 d . . .
H46A H 1.0075 0.2798 0.9042 0.133 Uiso 1 1 calc R . .
H46B H 1.0915 0.3209 0.8710 0.133 Uiso 1 1 calc R . .
H46C H 1.0042 0.2537 0.8289 0.133 Uiso 1 1 calc R . .
C47 C 0.9940(7) 0.3722(7) 0.8496(5) 0.064(3) Uani 1 1 d . . .
C48 C 1.0401(6) 0.4437(7) 0.8227(5) 0.058(3) Uani 1 1 d . . .
H48 H 1.0974 0.4576 0.8122 0.069 Uiso 1 1 calc R . .
C49 C 0.9836(6) 0.4894(6) 0.8148(4) 0.048(3) Uani 1 1 d . . .
C50 C 1.0014(6) 0.5733(6) 0.7834(5) 0.091(4) Uani 1 1 d . . .
H50A H 0.9500 0.5688 0.7521 0.136 Uiso 1 1 calc R . .
H50B H 1.0524 0.5822 0.7616 0.136 Uiso 1 1 calc R . .
H50C H 1.0128 0.6215 0.8171 0.136 Uiso 1 1 calc R . .
C51 C 0.5746(6) 0.5638(5) 0.8760(4) 0.039(2) Uani 1 1 d . . .
C52 C 0.6562(6) 0.6168(5) 0.9245(4) 0.068(3) Uani 1 1 d . . .
H52A H 0.6489 0.6697 0.9417 0.102 Uiso 1 1 calc R . .
H52B H 0.7077 0.6301 0.9029 0.102 Uiso 1 1 calc R . .
H52C H 0.6641 0.5847 0.9598 0.102 Uiso 1 1 calc R . .
C53 C 0.5639(6) 0.6201(6) 0.8194(4) 0.074(3) Uani 1 1 d . . .
H53A H 0.5507 0.6696 0.8370 0.112 Uiso 1 1 calc R . .
H53B H 0.5160 0.5857 0.7852 0.112 Uiso 1 1 calc R . .
H53C H 0.6186 0.6391 0.8017 0.112 Uiso 1 1 calc R . .
C54 C 0.4909(6) 0.5425(5) 0.9076(4) 0.052(3) Uani 1 1 d . . .
H54A H 0.4964 0.5090 0.9425 0.078 Uiso 1 1 calc R . .
H54B H 0.4398 0.5098 0.8752 0.078 Uiso 1 1 calc R . .
H54C H 0.4835 0.5952 0.9251 0.078 Uiso 1 1 calc R . .
C55 C 0.7368(6) 0.3724(6) 0.6073(5) 0.061(3) Uani 1 1 d . . .
C56 C 0.8282(6) 0.4309(6) 0.6455(5) 0.079(3) Uani 1 1 d . . .
H56A H 0.8719 0.4406 0.6166 0.118 Uiso 1 1 calc R . .
H56B H 0.8457 0.4034 0.6812 0.118 Uiso 1 1 calc R . .
H56C H 0.8242 0.4854 0.6625 0.118 Uiso 1 1 calc R . .
C57 C 0.7134(7) 0.4130(6) 0.5464(5) 0.086(4) Uani 1 1 d . . .
H57A H 0.7112 0.4693 0.5601 0.129 Uiso 1 1 calc R . .
H57B H 0.6562 0.3767 0.5223 0.129 Uiso 1 1 calc R . .
H57C H 0.7583 0.4182 0.5187 0.129 Uiso 1 1 calc R . .
C58 C 0.7459(5) 0.2843(5) 0.5825(4) 0.065(3) Uani 1 1 d . . .
H58A H 0.6923 0.2491 0.5535 0.097 Uiso 1 1 calc R . .
H58B H 0.7552 0.2551 0.6194 0.097 Uiso 1 1 calc R . .
H58C H 0.7960 0.2944 0.5594 0.097 Uiso 1 1 calc R . .
C59 C 0.0272(5) 0.2456(6) 0.6133(4) 0.044(3) Uani 1 1 d . . .
C60 C -0.0014(5) 0.2749(6) 0.5483(4) 0.068(3) Uani 1 1 d . . .
H60A H 0.0028 0.2364 0.5121 0.102 Uiso 1 1 calc R . .
H60B H 0.0373 0.3327 0.5464 0.102 Uiso 1 1 calc R . .
H60C H -0.0620 0.2738 0.5457 0.102 Uiso 1 1 calc R . .
C61 C -0.0364(5) 0.1570(6) 0.6184(4) 0.062(3) Uani 1 1 d . . .
H61A H -0.0959 0.1589 0.6167 0.094 Uiso 1 1 calc R . .
H61B H -0.0185 0.1391 0.6592 0.094 Uiso 1 1 calc R . .
H61C H -0.0353 0.1164 0.5825 0.094 Uiso 1 1 calc R . .
C62 C 0.0244(5) 0.3114(6) 0.6712(4) 0.064(3) Uani 1 1 d . . .
H62A H -0.0358 0.3111 0.6702 0.096 Uiso 1 1 calc R . .
H62B H 0.0628 0.3684 0.6670 0.096 Uiso 1 1 calc R . .
H62C H 0.0443 0.2952 0.7122 0.096 Uiso 1 1 calc R . .
C63 C 0.8634(6) 0.0498(6) 0.9337(4) 0.042(2) Uani 1 1 d . . .
C64 C 0.8059(5) -0.0355(6) 0.9536(4) 0.061(3) Uani 1 1 d . . .
H64A H 0.8405 -0.0731 0.9585 0.091 Uiso 1 1 calc R . .
H64B H 0.7544 -0.0630 0.9202 0.091 Uiso 1 1 calc R . .
H64C H 0.7868 -0.0240 0.9946 0.091 Uiso 1 1 calc R . .
C65 C 0.9460(5) 0.0962(5) 0.9845(5) 0.074(3) Uani 1 1 d . . .
H65A H 0.9821 0.0599 0.9892 0.112 Uiso 1 1 calc R . .
H65B H 0.9286 0.1087 1.0259 0.112 Uiso 1 1 calc R . .
H65C H 0.9799 0.1493 0.9704 0.112 Uiso 1 1 calc R . .
C66 C 0.8898(5) 0.0306(5) 0.8669(4) 0.055(3) Uani 1 1 d . . .
H66A H 0.9198 0.0841 0.8516 0.083 Uiso 1 1 calc R . .
H66B H 0.8370 -0.0018 0.8358 0.083 Uiso 1 1 calc R . .
H66C H 0.9290 -0.0025 0.8713 0.083 Uiso 1 1 calc R . .
C67 C 0.2658(6) 0.4028(8) 0.7866(5) 0.112(5) Uani 1 1 d . . .
H67A H 0.2681 0.3931 0.8317 0.168 Uiso 1 1 calc R . .
H67B H 0.2060 0.3743 0.7634 0.168 Uiso 1 1 calc R . .
H67C H 0.2831 0.4638 0.7843 0.168 Uiso 1 1 calc R . .
C68 C 0.7939(8) 0.1563(8) 0.7338(6) 0.135(5) Uani 1 1 d . . .
H68A H 0.8527 0.1954 0.7322 0.202 Uiso 1 1 calc R . .
H68B H 0.7634 0.1318 0.6899 0.202 Uiso 1 1 calc R . .
H68C H 0.7985 0.1107 0.7583 0.202 Uiso 1 1 calc R . .
C69 C 0.8120(12) 0.4563(13) 1.0145(9) 0.252(10) Uiso 1 1 d . . .
H69A H 0.8755 0.4861 1.0294 0.303 Uiso 1 1 calc R . .
H69B H 0.8028 0.3960 0.9998 0.303 Uiso 1 1 calc R . .
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
_geom_angle_publ_flag
O18 Cu1 N20 91.7(3) . . ?
O18 Cu1 N1 169.6(3) . . ?
N20 Cu1 N1 98.7(3) . . ?
O18 Cu1 O1 85.64(19) . . ?
N20 Cu1 O1 153.5(3) . . ?
N1 Cu1 O1 85.2(3) . . ?
O18 Cu1 O21 82.9(3) . . ?
N20 Cu1 O21 111.0(4) . . ?
N1 Cu1 O21 92.9(4) . . ?
O1 Cu1 O21 94.9(3) . . ?
O18 Cu1 Cu2 111.11(15) . . ?
N20 Cu1 Cu2 118.7(2) . . ?
N1 Cu1 Cu2 64.1(2) . . ?
O1 Cu1 Cu2 40.29(13) . . ?
O21 Cu1 Cu2 127.3(3) . . ?
N2 Cu2 O4 168.1(3) . . ?
N2 Cu2 O1 86.2(3) . . ?
O4 Cu2 O1 89.6(2) . . ?
N2 Cu2 N3 101.4(3) . . ?
O4 Cu2 N3 85.0(3) . . ?
O1 Cu2 N3 166.3(3) . . ?
N2 Cu2 Cu3 150.1(2) . . ?
O4 Cu2 Cu3 41.77(15) . . ?
O1 Cu2 Cu3 101.62(15) . . ?
N3 Cu2 Cu3 66.2(3) . . ?
N2 Cu2 Cu1 65.9(2) . . ?
O4 Cu2 Cu1 103.79(16) . . ?
O1 Cu2 Cu1 42.60(15) . . ?
N3 Cu2 Cu1 151.1(3) . . ?
Cu3 Cu2 Cu1 136.91(4) . . ?
O7 Cu3 N4 168.8(2) . . ?
O7 Cu3 N5 89.5(3) . . ?
N4 Cu3 N5 100.7(3) . . ?
O7 Cu3 O4 87.1(2) . . ?
N4 Cu3 O4 84.9(3) . . ?
N5 Cu3 O4 159.3(2) . . ?
O7 Cu3 Cu2 113.71(15) . . ?
N4 Cu3 Cu2 64.1(2) . . ?
N5 Cu3 Cu2 124.8(2) . . ?
O4 Cu3 Cu2 40.40(14) . . ?
O5 Cu4 O8 162.0(2) . . ?
O5 Cu4 N10 96.3(3) . . ?
O8 Cu4 N10 91.6(3) . . ?
O5 Cu4 O7 90.0(2) . . ?
O8 Cu4 O7 80.74(19) . . ?
N10 Cu4 O7 171.3(3) . . ?
O5 Cu4 O12 116.8(2) . . ?
O8 Cu4 O12 78.23(19) . . ?
N10 Cu4 O12 96.2(2) . . ?
O7 Cu4 O12 86.36(18) . . ?
O5 Cu4 Cu5 126.46(17) . . ?
O8 Cu4 Cu5 40.57(14) . . ?
N10 Cu4 Cu5 130.8(2) . . ?
O7 Cu4 Cu5 40.93(14) . . ?
O12 Cu4 Cu5 85.91(12) . . ?
O10 Cu5 O7 172.5(2) . . ?
O10 Cu5 O8 91.1(2) . . ?
O7 Cu5 O8 82.5(2) . . ?
O10 Cu5 N6 96.7(3) . . ?
O7 Cu5 N6 90.2(3) . . ?
O8 Cu5 N6 168.2(3) . . ?
O10 Cu5 Cu4 130.71(17) . . ?
O7 Cu5 Cu4 43.46(14) . . ?
O8 Cu5 Cu4 39.83(14) . . ?
N6 Cu5 Cu4 130.9(2) . . ?
O10 Cu5 Cu7 84.44(16) . . ?
O7 Cu5 Cu7 88.16(14) . . ?
O8 Cu5 Cu7 39.69(14) . . ?
N6 Cu5 Cu7 149.85(19) . . ?
Cu4 Cu5 Cu7 61.43(3) . . ?
O8 Cu6 O11 93.7(2) . . ?
O8 Cu6 N9 91.7(3) . . ?
O11 Cu6 N9 155.9(3) . . ?
O8 Cu6 N7 155.4(3) . . ?
O11 Cu6 N7 85.7(3) . . ?
N9 Cu6 N7 98.9(3) . . ?
O9 Cu7 O12 170.4(2) . . ?
O9 Cu7 O8 90.1(2) . . ?
O12 Cu7 O8 87.2(2) . . ?
O9 Cu7 N11 95.2(3) . . ?
O12 Cu7 N11 90.5(3) . . ?
O8 Cu7 N11 159.2(2) . . ?
O9 Cu7 Cu5 80.80(15) . . ?
O12 Cu7 Cu5 91.35(14) . . ?
O8 Cu7 Cu5 39.41(14) . . ?
N11 Cu7 Cu5 161.35(19) . . ?
N12 Cu8 O13 147.4(2) . . ?
N12 Cu8 O12 91.1(3) . . ?
O13 Cu8 O12 93.8(2) . . ?
N12 Cu8 N13 100.3(3) . . ?
O13 Cu8 N13 91.3(2) . . ?
O12 Cu8 N13 150.0(2) . . ?
O15 Cu9 O17 88.6(2) . . ?
O15 Cu9 N14 94.9(3) . . ?
O17 Cu9 N14 162.5(2) . . ?
O15 Cu9 O13 171.7(2) . . ?
O17 Cu9 O13 87.9(2) . . ?
N14 Cu9 O13 90.7(2) . . ?
N16 Cu10 O17 91.2(3) . . ?
N16 Cu10 O16 153.0(3) . . ?
O17 Cu10 O16 93.8(2) . . ?
N16 Cu10 N17 101.6(3) . . ?
O17 Cu10 N17 149.6(2) . . ?
O16 Cu10 N17 87.2(3) . . ?
O14 Cu11 O17 91.3(2) . . ?
O14 Cu11 N19 98.3(3) . . ?
O17 Cu11 N19 166.9(3) . . ?
O14 Cu11 O18 170.1(2) . . ?
O17 Cu11 O18 80.5(2) . . ?
N19 Cu11 O18 90.7(3) . . ?
O14 Cu11 Cu12 131.02(17) . . ?
O17 Cu11 Cu12 39.86(14) . . ?
N19 Cu11 Cu12 129.3(2) . . ?
O18 Cu11 Cu12 41.48(15) . . ?
O3 Cu12 O17 161.9(2) . . ?
O3 Cu12 N15 95.4(3) . . ?
O17 Cu12 N15 91.5(3) . . ?
O3 Cu12 O18 91.0(2) . . ?
O17 Cu12 O18 80.4(2) . . ?
N15 Cu12 O18 170.7(3) . . ?
O3 Cu12 O13 117.6(2) . . ?
O17 Cu12 O13 78.02(18) . . ?
N15 Cu12 O13 96.0(2) . . ?
O18 Cu12 O13 86.89(18) . . ?
O3 Cu12 Cu11 127.29(16) . . ?
O17 Cu12 Cu11 40.16(14) . . ?
N15 Cu12 Cu11 130.2(2) . . ?
O18 Cu12 Cu11 41.02(14) . . ?
O13 Cu12 Cu11 86.29(12) . . ?
C2 N1 N2 111.9(8) . . ?
C2 N1 Cu1 131.4(7) . . ?
N2 N1 Cu1 115.5(6) . . ?
N1 N2 C4 106.6(7) . . ?
N1 N2 Cu2 114.2(6) . . ?
C4 N2 Cu2 138.9(7) . . ?
C7 N3 N4 110.2(8) . . ?
C7 N3 Cu2 139.1(8) . . ?
N4 N3 Cu2 110.4(6) . . ?
N3 N4 C9 105.7(8) . . ?
N3 N4 Cu3 118.6(6) . . ?
C9 N4 Cu3 134.2(7) . . ?
N6 N5 C12 103.7(7) . . ?
N6 N5 Cu3 122.5(6) . . ?
C12 N5 Cu3 133.8(7) . . ?
C14 N6 N5 111.2(7) . . ?
C14 N6 Cu5 133.0(6) . . ?
N5 N6 Cu5 115.6(6) . . ?
C17 N7 N8 105.9(9) . . ?
C17 N7 Cu6 139.8(9) . . ?
N8 N7 Cu6 114.2(7) . . ?
C19 N8 N7 107.3(9) . . ?
C22 N9 N10 108.3(7) . . ?
C22 N9 Cu6 133.2(6) . . ?
N10 N9 Cu6 118.4(6) . . ?
C24 N10 N9 107.7(7) . . ?
C24 N10 Cu4 136.0(6) . . ?
N9 N10 Cu4 116.3(6) . . ?
C27 N11 N12 110.4(7) . . ?
C27 N11 Cu7 136.8(6) . . ?
N12 N11 Cu7 112.8(5) . . ?
C29 N12 N11 104.9(7) . . ?
C29 N12 Cu8 130.9(7) . . ?
N11 N12 Cu8 123.0(5) . . ?
C32 N13 N14 109.8(7) . . ?
C32 N13 Cu8 129.2(6) . . ?
N14 N13 Cu8 120.6(5) . . ?
C34 N14 N13 106.3(7) . . ?
C34 N14 Cu9 137.5(6) . . ?
N13 N14 Cu9 115.9(5) . . ?
C37 N15 N16 107.8(7) . . ?
C37 N15 Cu12 136.2(6) . . ?
N16 N15 Cu12 115.8(6) . . ?
C39 N16 N15 106.8(7) . . ?
C39 N16 Cu10 135.0(7) . . ?
N15 N16 Cu10 118.1(6) . . ?
C42 N17 N18 104.5(7) . . ?
C42 N17 Cu10 140.6(7) . . ?
N18 N17 Cu10 114.9(6) . . ?
C44 N18 N17 111.3(7) . . ?
C47 N19 N20 105.7(7) . . ?
C47 N19 Cu11 133.9(7) . . ?
N20 N19 Cu11 119.6(6) . . ?
C49 N20 N19 106.2(7) . . ?
C49 N20 Cu1 137.3(7) . . ?
N19 N20 Cu1 116.5(6) . . ?
P1 O1 Cu2 132.5(3) . . ?
P1 O1 Cu1 130.3(3) . . ?
Cu2 O1 Cu1 97.1(2) . . ?
P1 O3 Cu12 127.8(3) . . ?
P2 O4 Cu2 131.7(3) . . ?
P2 O4 Cu3 130.4(3) . . ?
Cu2 O4 Cu3 97.8(2) . . ?
P2 O5 Cu4 132.3(3) . . ?
Cu3 O7 Cu5 117.6(2) . . ?
Cu3 O7 Cu4 130.6(3) . . ?
Cu5 O7 Cu4 95.62(19) . . ?
Cu6 O8 Cu4 110.8(2) . . ?
Cu6 O8 Cu5 127.5(3) . . ?
Cu4 O8 Cu5 99.6(2) . . ?
Cu6 O8 Cu7 111.5(2) . . ?
Cu4 O8 Cu7 103.6(2) . . ?
Cu5 O8 Cu7 100.9(2) . . ?
P3 O9 Cu7 120.9(3) . . ?
P3 O10 Cu5 120.3(3) . . ?
P3 O11 Cu6 117.0(3) . . ?
Cu8 O12 Cu7 113.3(2) . . ?
Cu8 O12 Cu4 120.3(2) . . ?
Cu7 O12 Cu4 90.24(19) . . ?
Cu8 O13 Cu9 112.9(2) . . ?
Cu8 O13 Cu12 123.9(2) . . ?
Cu9 O13 Cu12 89.36(18) . . ?
P4 O14 Cu11 119.0(3) . . ?
P4 O15 Cu9 122.1(3) . . ?
P4 O16 Cu10 115.2(3) . . ?
Cu10 O17 Cu12 109.5(2) . . ?
Cu10 O17 Cu11 124.6(2) . . ?
Cu12 O17 Cu11 100.0(2) . . ?
Cu10 O17 Cu9 113.8(2) . . ?
Cu12 O17 Cu9 103.8(2) . . ?
Cu11 O17 Cu9 102.6(2) . . ?
Cu1 O18 Cu11 114.8(2) . . ?
Cu1 O18 Cu12 129.5(3) . . ?
Cu11 O18 Cu12 97.5(2) . . ?
C67 O19 H19 109.5 . . ?
C68 O20 H20 109.5 . . ?
C69 O21 Cu1 129.5(12) . . ?
O2 P1 O3 113.9(3) . . ?
O2 P1 O1 113.1(3) . . ?
O3 P1 O1 108.4(3) . . ?
O2 P1 C51 108.4(4) . . ?
O3 P1 C51 104.7(4) . . ?
O1 P1 C51 107.8(3) . . ?
O6 P2 O5 113.1(3) . . ?
O6 P2 O4 110.4(3) . . ?
O5 P2 O4 109.2(3) . . ?
O6 P2 C55 109.6(4) . . ?
O5 P2 C55 107.1(4) . . ?
O4 P2 C55 107.2(4) . . ?
O9 P3 O10 112.3(3) . . ?
O9 P3 O11 111.6(3) . . ?
O10 P3 O11 110.1(3) . . ?
O9 P3 C59 108.6(4) . . ?
O10 P3 C59 107.5(4) . . ?
O11 P3 C59 106.4(4) . . ?
O15 P4 O14 113.5(3) . . ?
O15 P4 O16 112.0(3) . . ?
O14 P4 O16 110.9(3) . . ?
O15 P4 C63 107.8(4) . . ?
O14 P4 C63 106.4(4) . . ?
O16 P4 C63 105.8(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 104.8(9) . . ?
N1 C2 C1 123.0(9) . . ?
C3 C2 C1 131.9(9) . . ?
C4 C3 C2 109.1(9) . . ?
C4 C3 H3 125.5 . . ?
C2 C3 H3 125.5 . . ?
C3 C4 N2 107.5(9) . . ?
C3 C4 C5 129.8(9) . . ?
N2 C4 C5 122.6(9) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C8 108.0(9) . . ?
N3 C7 C6 122.4(10) . . ?
C8 C7 C6 129.5(10) . . ?
C7 C8 C9 107.7(10) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 H8 126.1 . . ?
N4 C9 C8 108.2(9) . . ?
N4 C9 C10 119.6(10) . . ?
C8 C9 C10 132.1(10) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N5 110.3(8) . . ?
C13 C12 C11 128.1(9) . . ?
N5 C12 C11 121.6(9) . . ?
C12 C13 C14 109.1(9) . . ?
C12 C13 H13 125.4 . . ?
C14 C13 H13 125.4 . . ?
N6 C14 C13 105.6(8) . . ?
N6 C14 C15 124.5(8) . . ?
C13 C14 C15 129.8(9) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N7 C17 C18 111.8(12) . . ?
N7 C17 C16 120.7(11) . . ?
C18 C17 C16 127.4(13) . . ?
C19 C18 C17 105.2(11) . . ?
C19 C18 H18 127.4 . . ?
C17 C18 H18 127.4 . . ?
N8 C19 C18 109.7(11) . . ?
N8 C19 C20 119.3(13) . . ?
C18 C19 C20 130.9(14) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N9 108.0(8) . . ?
C23 C22 C21 130.2(9) . . ?
N9 C22 C21 121.8(9) . . ?
C22 C23 C24 107.8(9) . . ?
C22 C23 H23 126.1 . . ?
C24 C23 H23 126.1 . . ?
N10 C24 C23 108.2(8) . . ?
N10 C24 C25 124.2(8) . . ?
C23 C24 C25 127.5(9) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N11 C27 C28 107.5(8) . . ?
N11 C27 C26 123.3(8) . . ?
C28 C27 C26 129.2(9) . . ?
C29 C28 C27 107.4(8) . . ?
C29 C28 H28 126.3 . . ?
C27 C28 H28 126.3 . . ?
N12 C29 C28 109.8(9) . . ?
N12 C29 C30 121.7(9) . . ?
C28 C29 C30 128.5(9) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 N13 106.0(8) . . ?
C33 C32 C31 130.2(9) . . ?
N13 C32 C31 123.7(9) . . ?
C32 C33 C34 110.2(8) . . ?
C32 C33 H33 124.9 . . ?
C34 C33 H33 124.9 . . ?
N14 C34 C33 107.6(8) . . ?
N14 C34 C35 122.4(8) . . ?
C33 C34 C35 129.9(9) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N15 C37 C38 110.6(8) . . ?
N15 C37 C36 123.7(8) . . ?
C38 C37 C36 125.5(9) . . ?
C39 C38 C37 103.7(8) . . ?
C39 C38 H38 128.2 . . ?
C37 C38 H38 128.2 . . ?
N16 C39 C38 111.1(8) . . ?
N16 C39 C40 120.6(8) . . ?
C38 C39 C40 128.3(9) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 N17 110.5(9) . . ?
C43 C42 C41 127.8(10) . . ?
N17 C42 C41 121.6(9) . . ?
C42 C43 C44 106.2(9) . . ?
C42 C43 H43 126.9 . . ?
C44 C43 H43 126.9 . . ?
N18 C44 C43 107.4(8) . . ?
N18 C44 C45 123.2(9) . . ?
C43 C44 C45 129.4(10) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N19 C47 C48 110.5(10) . . ?
N19 C47 C46 124.3(9) . . ?
C48 C47 C46 125.2(10) . . ?
C49 C48 C47 105.1(9) . . ?
C49 C48 H48 127.5 . . ?
C47 C48 H48 127.5 . . ?
N20 C49 C48 112.5(9) . . ?
N20 C49 C50 121.4(10) . . ?
C48 C49 C50 126.0(9) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C54 111.5(7) . . ?
C52 C51 C53 107.5(7) . . ?
C54 C51 C53 108.2(7) . . ?
C52 C51 P1 111.1(6) . . ?
C54 C51 P1 110.6(5) . . ?
C53 C51 P1 107.9(6) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C57 109.1(8) . . ?
C56 C55 C58 107.5(8) . . ?
C57 C55 C58 107.6(8) . . ?
C56 C55 P2 112.2(7) . . ?
C57 C55 P2 110.9(7) . . ?
C58 C55 P2 109.4(6) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C61 C59 C60 109.8(7) . . ?
C61 C59 C62 109.3(7) . . ?
C60 C59 C62 108.5(8) . . ?
C61 C59 P3 110.5(7) . . ?
C60 C59 P3 109.5(6) . . ?
C62 C59 P3 109.3(6) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C65 C63 C66 110.3(8) . . ?
C65 C63 C64 112.0(7) . . ?
C66 C63 C64 108.8(7) . . ?
C65 C63 P4 108.5(6) . . ?
C66 C63 P4 108.5(6) . . ?
C64 C63 P4 108.6(6) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O19 C67 H67A 109.5 . . ?
O19 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
O19 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O20 C68 H68A 109.5 . . ?
O20 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
O20 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O21 C69 O22 109(2) . . ?
O21 C69 H69A 109.9 . . ?
O22 C69 H69A 109.9 . . ?
O21 C69 H69B 109.9 . . ?
O22 C69 H69B 109.9 . . ?
H69A C69 H69B 108.3 . . ?
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
Cu1 O18 1.937(5) . ?
Cu1 N20 1.968(8) . ?
Cu1 N1 1.983(7) . ?
Cu1 O1 2.058(5) . ?
Cu1 O21 2.418(13) . ?
Cu1 Cu2 3.0176(15) . ?
Cu2 N2 1.948(7) . ?
Cu2 O4 1.957(5) . ?
Cu2 O1 1.966(5) . ?
Cu2 N3 1.982(7) . ?
Cu2 Cu3 2.9918(15) . ?
Cu3 O7 1.922(5) . ?
Cu3 N4 1.935(7) . ?
Cu3 N5 1.965(7) . ?
Cu3 O4 2.012(5) . ?
Cu4 O5 1.902(5) . ?
Cu4 O8 1.943(5) . ?
Cu4 N10 1.989(7) . ?
Cu4 O7 2.067(5) . ?
Cu4 O12 2.361(5) . ?
Cu4 Cu5 2.9911(15) . ?
Cu5 O10 1.903(5) . ?
Cu5 O7 1.969(5) . ?
Cu5 O8 1.973(5) . ?
Cu5 N6 2.029(7) . ?
Cu5 Cu7 3.0522(14) . ?
Cu6 O8 1.925(5) . ?
Cu6 O11 1.931(5) . ?
Cu6 N9 1.943(7) . ?
Cu6 N7 2.004(8) . ?
Cu7 O9 1.951(5) . ?
Cu7 O12 1.979(5) . ?
Cu7 O8 1.985(5) . ?
Cu7 N11 2.014(7) . ?
Cu8 N12 1.922(7) . ?
Cu8 O13 1.926(5) . ?
Cu8 O12 1.931(5) . ?
Cu8 N13 1.968(7) . ?
Cu9 O15 1.940(5) . ?
Cu9 O17 1.975(5) . ?
Cu9 N14 1.981(7) . ?
Cu9 O13 1.989(5) . ?
Cu10 N16 1.916(7) . ?
Cu10 O17 1.929(5) . ?
Cu10 O16 1.954(5) . ?
Cu10 N17 1.988(8) . ?
Cu11 O14 1.936(5) . ?
Cu11 O17 1.964(5) . ?
Cu11 N19 1.967(7) . ?
Cu11 O18 1.986(5) . ?
Cu11 Cu12 3.0001(14) . ?
Cu12 O3 1.950(5) . ?
Cu12 O17 1.952(5) . ?
Cu12 N15 1.953(7) . ?
Cu12 O18 2.004(5) . ?
Cu12 O13 2.387(5) . ?
N1 C2 1.343(10) . ?
N1 N2 1.358(8) . ?
N2 C4 1.376(10) . ?
N3 C7 1.328(10) . ?
N3 N4 1.356(8) . ?
N4 C9 1.364(10) . ?
N5 N6 1.386(8) . ?
N5 C12 1.388(10) . ?
N6 C14 1.356(10) . ?
N7 C17 1.301(12) . ?
N7 N8 1.394(9) . ?
N8 C19 1.337(12) . ?
N9 C22 1.367(10) . ?
N9 N10 1.373(8) . ?
N10 C24 1.353(9) . ?
N11 C27 1.329(9) . ?
N11 N12 1.412(8) . ?
N12 C29 1.366(10) . ?
N13 C32 1.352(10) . ?
N13 N14 1.386(8) . ?
N14 C34 1.351(10) . ?
N15 C37 1.335(9) . ?
N15 N16 1.408(8) . ?
N16 C39 1.359(9) . ?
N17 C42 1.376(10) . ?
N17 N18 1.377(8) . ?
N18 C44 1.342(9) . ?
N19 C47 1.358(10) . ?
N19 N20 1.435(9) . ?
N20 C49 1.323(9) . ?
O1 P1 1.553(5) . ?
O2 P1 1.493(5) . ?
O3 P1 1.530(5) . ?
O4 P2 1.585(5) . ?
O5 P2 1.514(5) . ?
O6 P2 1.509(6) . ?
O9 P3 1.535(5) . ?
O10 P3 1.544(5) . ?
O11 P3 1.549(5) . ?
O14 P4 1.522(5) . ?
O15 P4 1.518(5) . ?
O16 P4 1.536(5) . ?
O19 C67 1.482(10) . ?
O19 H19 0.8200 . ?
O20 C68 1.426(11) . ?
O20 H20 0.8200 . ?
O21 C69 1.460(19) . ?
O22 C69 1.82(4) . ?
P1 C51 1.833(8) . ?
P2 C55 1.797(9) . ?
P3 C59 1.814(8) . ?
P4 C63 1.840(8) . ?
C1 C2 1.511(12) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.402(12) . ?
C3 C4 1.364(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.500(12) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.521(11) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.339(11) . ?
C8 C9 1.366(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.522(12) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.497(11) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.328(11) . ?
C13 C14 1.379(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.455(10) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.521(13) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.361(13) . ?
C18 C19 1.344(13) . ?
C18 H18 0.9300 . ?
C19 C20 1.522(13) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.501(10) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.355(11) . ?
C23 C24 1.385(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.504(10) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.506(11) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.392(11) . ?
C28 C29 1.373(11) . ?
C28 H28 0.9300 . ?
C29 C30 1.488(11) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.462(11) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.346(11) . ?
C33 C34 1.367(10) . ?
C33 H33 0.9300 . ?
C34 C35 1.511(11) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.518(10) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.421(10) . ?
C38 C39 1.389(11) . ?
C38 H38 0.9300 . ?
C39 C40 1.517(11) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.505(12) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.375(11) . ?
C43 C44 1.392(11) . ?
C43 H43 0.9300 . ?
C44 C45 1.472(10) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.492(12) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C48 1.378(12) . ?
C48 C49 1.357(12) . ?
C48 H48 0.9300 . ?
C49 C50 1.538(12) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C52 1.500(10) . ?
C51 C54 1.518(10) . ?
C51 C53 1.585(11) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C56 1.535(11) . ?
C55 C57 1.540(12) . ?
C55 C58 1.554(11) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 C61 1.506(11) . ?
C59 C60 1.537(11) . ?
C59 C62 1.558(11) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 C65 1.513(10) . ?
C63 C66 1.533(10) . ?
C63 C64 1.534(10) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
