#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:34:10 +0100 (vie 25 de mar de 2016) $
#$Revision: 179754 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/50/7005024.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_7005024
loop_
_publ_author_name
'Mezei, Gellert'
'Rivera-Carrillo, Marlyn'
'Raptis, Raphael G.'
_publ_section_title
;
 Trigonal-prismatic CuII6-pyrazolato cages: structural and
 electrochemical study, evidence of charge delocalisation.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              37
_journal_page_last               40
_journal_paper_doi               10.1039/b615018g
_journal_year                    2007
_chemical_formula_sum            'C99 H81 Cu6 N19 O2 P2'
_chemical_formula_weight         2012.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.884(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.977(19)
_cell_length_b                   25.31(3)
_cell_length_c                   22.76(2)
_cell_measurement_temperature    303(2)
_cell_volume                     9738(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      303(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_sigmaI/netI    0.0643
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            41689
_diffrn_reflns_theta_full        23.34
_diffrn_reflns_theta_max         23.34
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    1.377
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4112
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.292
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1153
_refine_ls_number_reflns         14043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0844P)²+23.4136P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1518
_refine_ls_wR_factor_ref         0.2014
_reflns_number_gt                8551
_reflns_number_total             14043
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b615018g.txt
_cod_data_source_block           PPN[3]
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_cell_volume        9741(18)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7005024
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.24346(5) 0.34071(3) 0.23301(4) 0.0371(2) Uani 1 1 d . . .
Cu2 Cu 0.25849(5) 0.23133(3) 0.30782(4) 0.0401(2) Uani 1 1 d . . .
Cu3 Cu 0.27888(5) 0.34422(3) 0.38233(4) 0.0371(2) Uani 1 1 d . . .
Cu4 Cu 0.07491(5) 0.34528(3) 0.22848(4) 0.0360(2) Uani 1 1 d . . .
Cu5 Cu 0.09267(5) 0.23527(3) 0.30684(4) 0.0374(2) Uani 1 1 d . . .
Cu6 Cu 0.10877(5) 0.34613(3) 0.37828(4) 0.0340(2) Uani 1 1 d . . .
P1 P 0.69695(15) 0.27642(10) 0.50175(12) 0.0667(7) Uani 1 1 d . . .
P2 P 0.65944(16) 0.21699(12) 0.60633(13) 0.0747(8) Uani 1 1 d . . .
O1 O 0.2741(3) 0.30540(18) 0.31039(19) 0.0384(11) Uani 1 1 d . . .
O2 O 0.0783(3) 0.30916(17) 0.30199(19) 0.0355(11) Uani 1 1 d . . .
N1 N 0.2542(3) 0.2746(2) 0.1914(3) 0.0423(15) Uani 1 1 d . . .
N2 N 0.2580(3) 0.2289(3) 0.2228(3) 0.0465(16) Uani 1 1 d . . .
N3 N 0.2880(4) 0.2323(2) 0.3982(3) 0.0454(15) Uani 1 1 d . . .
N4 N 0.2996(3) 0.2783(2) 0.4294(3) 0.0440(15) Uani 1 1 d . . .
N5 N 0.2817(4) 0.4099(2) 0.3388(3) 0.0469(16) Uani 1 1 d . . .
N6 N 0.2641(4) 0.4088(2) 0.2763(3) 0.0501(16) Uani 1 1 d . . .
N7 N 0.0520(3) 0.2786(2) 0.1835(3) 0.0428(15) Uani 1 1 d . . .
N8 N 0.0640(4) 0.2331(2) 0.2160(3) 0.0458(15) Uani 1 1 d . . .
N9 N 0.0950(4) 0.2355(2) 0.3928(3) 0.0426(15) Uani 1 1 d . . .
N10 N 0.0995(3) 0.2819(2) 0.4223(3) 0.0409(14) Uani 1 1 d . . .
N11 N 0.0835(3) 0.4122(2) 0.3316(3) 0.0436(15) Uani 1 1 d . . .
N12 N 0.0733(4) 0.4117(2) 0.2705(3) 0.0461(15) Uani 1 1 d . . .
N13 N 0.0951(3) 0.3801(2) 0.1539(3) 0.0390(14) Uani 1 1 d . . .
N14 N 0.1718(3) 0.3764(2) 0.1549(3) 0.0392(14) Uani 1 1 d . . .
N15 N 0.2090(4) 0.1584(2) 0.3055(3) 0.0491(16) Uani 1 1 d . . .
N16 N 0.1359(4) 0.1617(2) 0.3117(3) 0.0460(15) Uani 1 1 d . . .
N17 N 0.1842(3) 0.3820(2) 0.4550(3) 0.0383(14) Uani 1 1 d . . .
N18 N 0.2606(3) 0.3832(2) 0.4552(3) 0.0408(14) Uani 1 1 d . . .
N19 N 0.6835(7) 0.2478(4) 0.5577(4) 0.126(4) Uani 1 1 d . . .
C1 C 0.2572(5) 0.1898(3) 0.1830(4) 0.053(2) Uani 1 1 d . . .
H1 H 0.2590 0.1540 0.1928 0.064 Uiso 1 1 calc R . .
C2 C 0.2534(4) 0.2094(3) 0.1262(4) 0.053(2) Uani 1 1 d . . .
H2 H 0.2525 0.1908 0.0907 0.064 Uiso 1 1 calc R . .
C3 C 0.2514(4) 0.2629(3) 0.1340(4) 0.0484(19) Uani 1 1 d . . .
H3 H 0.2485 0.2876 0.1031 0.058 Uiso 1 1 calc R . .
C4 C 0.3242(5) 0.2674(3) 0.4906(3) 0.053(2) Uani 1 1 d . . .
H4 H 0.3366 0.2925 0.5223 0.064 Uiso 1 1 calc R . .
C5 C 0.3287(5) 0.2129(4) 0.4997(4) 0.065(2) Uani 1 1 d . . .
H5 H 0.3443 0.1944 0.5372 0.078 Uiso 1 1 calc R . .
C6 C 0.3046(5) 0.1931(3) 0.4400(3) 0.058(2) Uani 1 1 d . . .
H6 H 0.3004 0.1573 0.4300 0.069 Uiso 1 1 calc R . .
C7 C 0.2644(6) 0.4586(4) 0.2561(4) 0.069(3) Uani 1 1 d . . .
H7 H 0.2537 0.4686 0.2147 0.083 Uiso 1 1 calc R . .
C8 C 0.2833(6) 0.4928(4) 0.3065(4) 0.072(3) Uani 1 1 d . . .
H8 H 0.2876 0.5294 0.3062 0.086 Uiso 1 1 calc R . .
C9 C 0.2942(5) 0.4603(4) 0.3575(4) 0.065(2) Uani 1 1 d . . .
H9 H 0.3082 0.4717 0.3987 0.078 Uiso 1 1 calc R . .
C10 C 0.0487(5) 0.1933(3) 0.1751(4) 0.058(2) Uani 1 1 d . . .
H10 H 0.0541 0.1577 0.1858 0.070 Uiso 1 1 calc R . .
C11 C 0.0238(5) 0.2123(4) 0.1153(3) 0.065(2) Uani 1 1 d . . .
H11 H 0.0081 0.1932 0.0782 0.078 Uiso 1 1 calc R . .
C12 C 0.0275(5) 0.2667(3) 0.1226(4) 0.055(2) Uani 1 1 d . . .
H12 H 0.0148 0.2912 0.0902 0.066 Uiso 1 1 calc R . .
C13 C 0.1054(4) 0.2719(3) 0.4813(3) 0.0458(19) Uani 1 1 d . . .
H13 H 0.1097 0.2975 0.5115 0.055 Uiso 1 1 calc R . .
C14 C 0.1042(5) 0.2182(3) 0.4910(3) 0.052(2) Uani 1 1 d . . .
H14 H 0.1072 0.2006 0.5276 0.063 Uiso 1 1 calc R . .
C15 C 0.0977(5) 0.1969(3) 0.4345(3) 0.049(2) Uani 1 1 d . . .
H15 H 0.0954 0.1610 0.4258 0.059 Uiso 1 1 calc R . .
C16 C 0.0593(6) 0.4617(3) 0.2498(4) 0.067(3) Uani 1 1 d . . .
H16 H 0.0513 0.4724 0.2090 0.080 Uiso 1 1 calc R . .
C17 C 0.0584(6) 0.4950(3) 0.2977(4) 0.070(3) Uani 1 1 d . . .
H17 H 0.0489 0.5312 0.2958 0.084 Uiso 1 1 calc R . .
C18 C 0.0746(5) 0.4628(3) 0.3479(4) 0.057(2) Uani 1 1 d . . .
H18 H 0.0791 0.4738 0.3879 0.068 Uiso 1 1 calc R . .
C19 C 0.1765(4) 0.3983(3) 0.1028(3) 0.0414(18) Uani 1 1 d . . .
C20 C 0.1028(4) 0.4159(3) 0.0664(3) 0.0434(18) Uani 1 1 d . . .
H20 H 0.0891 0.4323 0.0276 0.052 Uiso 1 1 calc R . .
C21 C 0.0529(4) 0.4039(3) 0.1003(3) 0.0427(18) Uani 1 1 d . . .
C22 C -0.0327(4) 0.4165(3) 0.0826(4) 0.0469(19) Uani 1 1 d . . .
C23 C -0.0774(5) 0.4018(4) 0.1183(4) 0.072(3) Uani 1 1 d . . .
H23 H -0.0544 0.3818 0.1542 0.086 Uiso 1 1 calc R . .
C24 C -0.1549(6) 0.4162(5) 0.1019(6) 0.097(4) Uani 1 1 d . . .
H24 H -0.1840 0.4064 0.1269 0.116 Uiso 1 1 calc R . .
C25 C -0.1901(5) 0.4452(4) 0.0486(5) 0.084(3) Uani 1 1 d . . .
H25 H -0.2430 0.4550 0.0376 0.101 Uiso 1 1 calc R . .
C26 C -0.1476(5) 0.4596(4) 0.0123(5) 0.077(3) Uani 1 1 d . . .
H26 H -0.1715 0.4788 -0.0240 0.092 Uiso 1 1 calc R . .
C27 C -0.0690(5) 0.4457(3) 0.0292(4) 0.061(2) Uani 1 1 d . . .
H27 H -0.0400 0.4562 0.0043 0.073 Uiso 1 1 calc R . .
C28 C 0.2523(4) 0.4045(3) 0.0902(4) 0.0472(19) Uani 1 1 d . . .
C29 C 0.3247(5) 0.4009(4) 0.1383(4) 0.063(2) Uani 1 1 d . . .
H29 H 0.3270 0.3921 0.1785 0.075 Uiso 1 1 calc R . .
C30 C 0.3947(6) 0.4106(4) 0.1252(6) 0.092(3) Uani 1 1 d . . .
H30 H 0.4433 0.4083 0.1573 0.110 Uiso 1 1 calc R . .
C31 C 0.3927(7) 0.4234(4) 0.0665(7) 0.090(4) Uani 1 1 d . . .
H31 H 0.4392 0.4302 0.0585 0.108 Uiso 1 1 calc R . .
C32 C 0.3221(7) 0.4259(4) 0.0202(5) 0.079(3) Uani 1 1 d . . .
H32 H 0.3205 0.4343 -0.0200 0.094 Uiso 1 1 calc R . .
C33 C 0.2505(5) 0.4163(3) 0.0310(4) 0.060(2) Uani 1 1 d . . .
H33 H 0.2025 0.4179 -0.0018 0.072 Uiso 1 1 calc R . .
C34 C 0.1079(5) 0.1127(3) 0.3136(4) 0.058(2) Uani 1 1 d . . .
C35 C 0.1647(6) 0.0767(4) 0.3101(4) 0.075(3) Uani 1 1 d . . .
H35 H 0.1617 0.0400 0.3111 0.090 Uiso 1 1 calc R . .
C36 C 0.2267(6) 0.1068(4) 0.3048(4) 0.064(2) Uani 1 1 d . . .
C37 C 0.0292(6) 0.1039(3) 0.3193(4) 0.062(2) Uani 1 1 d . . .
C38 C 0.0185(7) 0.0626(3) 0.3567(4) 0.072(3) Uani 1 1 d . . .
H38 H 0.0610 0.0409 0.3777 0.086 Uiso 1 1 calc R . .
C39 C -0.0539(8) 0.0540(5) 0.3625(5) 0.088(3) Uani 1 1 d . . .
H39 H -0.0606 0.0262 0.3869 0.105 Uiso 1 1 calc R . .
C40 C -0.1157(8) 0.0858(5) 0.3327(6) 0.101(4) Uani 1 1 d . . .
H40 H -0.1647 0.0792 0.3365 0.121 Uiso 1 1 calc R . .
C41 C -0.1074(7) 0.1282(5) 0.2964(6) 0.093(3) Uani 1 1 d . . .
H41 H -0.1497 0.1507 0.2772 0.112 Uiso 1 1 calc R . .
C42 C -0.0345(6) 0.1359(4) 0.2897(4) 0.071(3) Uani 1 1 d . . .
H42 H -0.0284 0.1634 0.2647 0.085 Uiso 1 1 calc R . .
C43 C 0.3006(7) 0.0884(4) 0.2969(5) 0.082(3) Uani 1 1 d . . .
C44 C 0.3690(7) 0.1176(5) 0.3193(6) 0.098(4) Uani 1 1 d . . .
H44 H 0.3693 0.1484 0.3415 0.118 Uiso 1 1 calc R . .
C45 C 0.4383(9) 0.1016(8) 0.3092(8) 0.150(7) Uani 1 1 d . . .
H45 H 0.4835 0.1224 0.3236 0.181 Uiso 1 1 calc R . .
C46 C 0.4397(13) 0.0564(11) 0.2787(14) 0.208(12) Uani 1 1 d . . .
H46 H 0.4865 0.0447 0.2744 0.250 Uiso 1 1 calc R . .
C47 C 0.3722(15) 0.0281(9) 0.2543(11) 0.202(10) Uani 1 1 d . . .
H47 H 0.3727 -0.0018 0.2305 0.243 Uiso 1 1 calc R . .
C48 C 0.3011(9) 0.0426(5) 0.2638(7) 0.143(6) Uani 1 1 d . . .
H48 H 0.2559 0.0219 0.2482 0.171 Uiso 1 1 calc R . .
C49 C 0.1836(4) 0.4048(3) 0.5080(3) 0.0429(18) Uani 1 1 d . . .
C50 C 0.2577(4) 0.4216(3) 0.5420(3) 0.0478(19) Uani 1 1 d . . .
H50 H 0.2732 0.4392 0.5802 0.057 Uiso 1 1 calc R . .
C51 C 0.3050(4) 0.4071(3) 0.5077(3) 0.0484(19) Uani 1 1 d . . .
C52 C 0.3915(4) 0.4177(3) 0.5230(4) 0.054(2) Uani 1 1 d . . .
C53 C 0.4351(5) 0.3956(4) 0.4910(4) 0.065(3) Uani 1 1 d . . .
H53 H 0.4110 0.3721 0.4587 0.078 Uiso 1 1 calc R . .
C54 C 0.5148(5) 0.4073(4) 0.5052(5) 0.081(3) Uani 1 1 d . . .
H54 H 0.5432 0.3919 0.4823 0.097 Uiso 1 1 calc R . .
C55 C 0.5514(6) 0.4413(4) 0.5525(6) 0.090(3) Uani 1 1 d . . .
H55 H 0.6049 0.4490 0.5622 0.108 Uiso 1 1 calc R . .
C56 C 0.5086(6) 0.4643(4) 0.5861(6) 0.098(4) Uani 1 1 d . . .
H56 H 0.5329 0.4876 0.6185 0.118 Uiso 1 1 calc R . .
C57 C 0.4295(5) 0.4522(4) 0.5710(4) 0.076(3) Uani 1 1 d . . .
H57 H 0.4009 0.4677 0.5936 0.091 Uiso 1 1 calc R . .
C58 C 0.1161(6) 0.4274(4) 0.5831(5) 0.074(3) Uani 1 1 d . . .
H58 H 0.1659 0.4317 0.6131 0.089 Uiso 1 1 calc R . .
C59 C 0.0488(7) 0.4360(5) 0.5988(6) 0.094(4) Uani 1 1 d . . .
H59 H 0.0538 0.4464 0.6391 0.113 Uiso 1 1 calc R . .
C60 C -0.0225(7) 0.4294(4) 0.5565(7) 0.093(4) Uani 1 1 d . . .
H60 H -0.0672 0.4346 0.5676 0.112 Uiso 1 1 calc R . .
C61 C -0.0312(6) 0.4149(4) 0.4961(6) 0.086(3) Uani 1 1 d . . .
H61 H -0.0815 0.4112 0.4665 0.103 Uiso 1 1 calc R . .
C62 C 0.0355(5) 0.4057(3) 0.4793(4) 0.060(2) Uani 1 1 d . . .
H62 H 0.0300 0.3952 0.4389 0.072 Uiso 1 1 calc R . .
C63 C 0.1092(5) 0.4124(3) 0.5232(4) 0.052(2) Uani 1 1 d . . .
C64 C 0.6130(5) 0.2735(4) 0.4327(5) 0.070(3) Uani 1 1 d . . .
C65 C 0.5371(7) 0.2790(4) 0.4358(7) 0.106(4) Uani 1 1 d . . .
H65 H 0.5315 0.2849 0.4744 0.127 Uiso 1 1 calc R . .
C66 C 0.4711(7) 0.2759(6) 0.3841(9) 0.132(6) Uani 1 1 d . . .
H66 H 0.4213 0.2777 0.3880 0.158 Uiso 1 1 calc R . .
C67 C 0.4778(9) 0.2701(8) 0.3273(9) 0.162(7) Uani 1 1 d . . .
H67 H 0.4327 0.2687 0.2918 0.194 Uiso 1 1 calc R . .
C68 C 0.5529(8) 0.2661(9) 0.3216(7) 0.204(10) Uani 1 1 d . . .
H68 H 0.5580 0.2625 0.2825 0.245 Uiso 1 1 calc R . .
C69 C 0.6187(6) 0.2677(7) 0.3747(6) 0.134(6) Uani 1 1 d . . .
H69 H 0.6685 0.2647 0.3710 0.161 Uiso 1 1 calc R . .
C70 C 0.7225(6) 0.3442(4) 0.5205(6) 0.077(3) Uani 1 1 d . . .
C71 C 0.7051(6) 0.3821(5) 0.4757(8) 0.114(5) Uani 1 1 d . . .
H71 H 0.6763 0.3735 0.4345 0.137 Uiso 1 1 calc R . .
C72 C 0.7306(9) 0.4345(6) 0.4914(12) 0.157(8) Uani 1 1 d . . .
H72 H 0.7201 0.4608 0.4611 0.189 Uiso 1 1 calc R . .
C73 C 0.7714(13) 0.4452(10) 0.5529(14) 0.173(14) Uani 1 1 d . . .
H73 H 0.7896 0.4795 0.5632 0.208 Uiso 1 1 calc R . .
C74 C 0.7866(13) 0.4108(9) 0.5981(12) 0.170(11) Uani 1 1 d . . .
H74 H 0.8124 0.4206 0.6395 0.204 Uiso 1 1 calc R . .
C75 C 0.7621(7) 0.3579(5) 0.5817(7) 0.108(4) Uani 1 1 d . . .
H75 H 0.7731 0.3322 0.6126 0.129 Uiso 1 1 calc R . .
C76 C 0.7764(5) 0.2475(4) 0.4818(4) 0.062(2) Uani 1 1 d . . .
C77 C 0.8372(5) 0.2776(4) 0.4755(4) 0.073(3) Uani 1 1 d . . .
H77 H 0.8394 0.3137 0.4833 0.087 Uiso 1 1 calc R . .
C78 C 0.8948(6) 0.2533(6) 0.4574(6) 0.108(4) Uani 1 1 d . . .
H78 H 0.9365 0.2732 0.4537 0.130 Uiso 1 1 calc R . .
C79 C 0.8912(7) 0.2018(7) 0.4453(6) 0.111(5) Uani 1 1 d . . .
H79 H 0.9299 0.1864 0.4322 0.133 Uiso 1 1 calc R . .
C80 C 0.8334(11) 0.1716(6) 0.4514(7) 0.134(5) Uani 1 1 d . . .
H80 H 0.8320 0.1356 0.4428 0.161 Uiso 1 1 calc R . .
C81 C 0.7755(8) 0.1943(5) 0.4709(6) 0.109(4) Uani 1 1 d . . .
H81 H 0.7359 0.1734 0.4764 0.131 Uiso 1 1 calc R . .
C82 C 0.7411(6) 0.2141(5) 0.6761(5) 0.097(4) Uani 1 1 d . . .
C83 C 0.8180(7) 0.2139(5) 0.6769(7) 0.109(4) Uani 1 1 d . . .
H83 H 0.8271 0.2158 0.6392 0.130 Uiso 1 1 calc R . .
C84 C 0.8820(7) 0.2110(7) 0.7316(9) 0.137(6) Uani 1 1 d . . .
H84 H 0.9328 0.2085 0.7297 0.164 Uiso 1 1 calc R . .
C85 C 0.8723(9) 0.2117(9) 0.7874(9) 0.180(9) Uani 1 1 d . . .
H85 H 0.9162 0.2106 0.8238 0.217 Uiso 1 1 calc R . .
C86 C 0.7975(8) 0.2140(9) 0.7909(7) 0.214(11) Uani 1 1 d . . .
H86 H 0.7900 0.2156 0.8293 0.257 Uiso 1 1 calc R . .
C87 C 0.7329(7) 0.2139(8) 0.7349(6) 0.159(7) Uani 1 1 d . . .
H87 H 0.6822 0.2136 0.7371 0.191 Uiso 1 1 calc R . .
C88 C 0.6498(7) 0.1083(7) 0.6222(8) 0.126(5) Uani 1 1 d . . .
H88 H 0.6785 0.1142 0.6641 0.152 Uiso 1 1 calc R . .
C89 C 0.6270(9) 0.0567(7) 0.6012(12) 0.156(8) Uani 1 1 d . . .
H89 H 0.6392 0.0283 0.6287 0.187 Uiso 1 1 calc R . .
C90 C 0.5860(10) 0.0497(9) 0.5387(13) 0.156(9) Uani 1 1 d . . .
H90 H 0.5714 0.0155 0.5242 0.187 Uiso 1 1 calc R . .
C91 C 0.5663(11) 0.0889(8) 0.4985(11) 0.150(8) Uani 1 1 d . . .
H91 H 0.5389 0.0830 0.4563 0.180 Uiso 1 1 calc R . .
C92 C 0.5884(9) 0.1402(6) 0.5221(7) 0.126(5) Uani 1 1 d . . .
H92 H 0.5728 0.1685 0.4946 0.152 Uiso 1 1 calc R . .
C93 C 0.6303(6) 0.1504(5) 0.5814(6) 0.084(3) Uani 1 1 d . . .
C94 C 0.5793(6) 0.2466(4) 0.6245(4) 0.070(3) Uani 1 1 d . . .
C95 C 0.5206(5) 0.2183(5) 0.6343(4) 0.083(3) Uani 1 1 d . . .
H95 H 0.5179 0.1819 0.6286 0.100 Uiso 1 1 calc R . .
C96 C 0.4647(6) 0.2446(7) 0.6527(6) 0.117(5) Uani 1 1 d . . .
H96 H 0.4244 0.2252 0.6596 0.141 Uiso 1 1 calc R . .
C97 C 0.4668(8) 0.2971(8) 0.6610(6) 0.120(5) Uani 1 1 d . . .
H97 H 0.4286 0.3138 0.6736 0.144 Uiso 1 1 calc R . .
C98 C 0.5243(11) 0.3254(6) 0.6511(7) 0.130(5) Uani 1 1 d . . .
H98 H 0.5258 0.3618 0.6566 0.156 Uiso 1 1 calc R . .
C99 C 0.5823(8) 0.3006(5) 0.6325(6) 0.112(4) Uani 1 1 d . . .
H99 H 0.6223 0.3203 0.6256 0.135 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
O1 Cu1 N6 90.1(2) . . ?
O1 Cu1 N1 90.1(2) . . ?
N6 Cu1 N1 163.8(3) . . ?
O1 Cu1 N14 158.8(2) . . ?
N6 Cu1 N14 90.2(3) . . ?
N1 Cu1 N14 95.4(2) . . ?
O1 Cu1 Cu4 91.20(14) . . ?
N6 Cu1 Cu4 89.96(18) . . ?
N1 Cu1 Cu4 106.27(17) . . ?
N14 Cu1 Cu4 67.58(16) . . ?
O1 Cu2 N2 90.7(2) . . ?
O1 Cu2 N3 88.3(2) . . ?
N2 Cu2 N3 165.3(3) . . ?
O1 Cu2 N15 162.6(2) . . ?
N2 Cu2 N15 95.3(3) . . ?
N3 Cu2 N15 89.9(3) . . ?
O1 Cu2 Cu5 95.99(14) . . ?
N2 Cu2 Cu5 109.27(18) . . ?
N3 Cu2 Cu5 85.41(18) . . ?
N15 Cu2 Cu5 66.6(2) . . ?
O1 Cu3 N5 90.3(2) . . ?
O1 Cu3 N4 88.6(2) . . ?
N5 Cu3 N4 168.1(2) . . ?
O1 Cu3 N18 168.6(2) . . ?
N5 Cu3 N18 92.3(3) . . ?
N4 Cu3 N18 91.1(2) . . ?
O1 Cu3 Cu6 103.55(14) . . ?
N5 Cu3 Cu6 99.89(18) . . ?
N4 Cu3 Cu6 91.85(17) . . ?
N18 Cu3 Cu6 65.07(15) . . ?
O2 Cu4 N12 89.1(2) . . ?
O2 Cu4 N7 89.1(2) . . ?
N12 Cu4 N7 167.5(3) . . ?
O2 Cu4 N13 168.3(2) . . ?
N12 Cu4 N13 94.1(2) . . ?
N7 Cu4 N13 90.1(2) . . ?
O2 Cu4 Cu1 102.89(13) . . ?
N12 Cu4 Cu1 101.59(19) . . ?
N7 Cu4 Cu1 90.88(18) . . ?
N13 Cu4 Cu1 65.43(16) . . ?
O2 Cu5 N9 90.7(2) . . ?
O2 Cu5 N8 89.1(2) . . ?
N9 Cu5 N8 166.7(3) . . ?
O2 Cu5 N16 165.1(2) . . ?
N9 Cu5 N16 94.1(2) . . ?
N8 Cu5 N16 89.4(2) . . ?
O2 Cu5 Cu2 98.67(13) . . ?
N9 Cu5 Cu2 108.32(18) . . ?
N8 Cu5 Cu2 84.83(18) . . ?
N16 Cu5 Cu2 66.42(19) . . ?
O2 Cu6 N10 90.6(2) . . ?
O2 Cu6 N11 89.0(2) . . ?
N10 Cu6 N11 162.1(2) . . ?
O2 Cu6 N17 156.6(2) . . ?
N10 Cu6 N17 94.6(2) . . ?
N11 Cu6 N17 92.8(3) . . ?
O2 Cu6 Cu3 89.67(14) . . ?
N10 Cu6 Cu3 103.48(17) . . ?
N11 Cu6 Cu3 94.38(17) . . ?
N17 Cu6 Cu3 66.90(16) . . ?
N19 P1 C64 112.6(5) . . ?
N19 P1 C70 110.5(6) . . ?
C64 P1 C70 108.9(5) . . ?
N19 P1 C76 112.1(6) . . ?
C64 P1 C76 105.6(4) . . ?
C70 P1 C76 106.8(4) . . ?
N19 P2 C82 108.7(6) . . ?
N19 P2 C94 113.6(6) . . ?
C82 P2 C94 107.3(5) . . ?
N19 P2 C93 111.8(6) . . ?
C82 P2 C93 108.1(6) . . ?
C94 P2 C93 107.1(5) . . ?
Cu1 O1 Cu3 118.5(3) . . ?
Cu1 O1 Cu2 116.6(2) . . ?
Cu3 O1 Cu2 120.3(2) . . ?
Cu6 O2 Cu5 116.6(2) . . ?
Cu6 O2 Cu4 119.2(2) . . ?
Cu5 O2 Cu4 119.6(2) . . ?
C3 N1 N2 107.9(6) . . ?
C3 N1 Cu1 133.7(5) . . ?
N2 N1 Cu1 118.1(4) . . ?
C1 N2 N1 106.9(6) . . ?
C1 N2 Cu2 134.1(6) . . ?
N1 N2 Cu2 119.0(5) . . ?
C6 N3 N4 108.1(6) . . ?
C6 N3 Cu2 131.2(5) . . ?
N4 N3 Cu2 120.6(5) . . ?
C4 N4 N3 107.9(6) . . ?
C4 N4 Cu3 133.1(5) . . ?
N3 N4 Cu3 119.0(4) . . ?
C9 N5 N6 108.0(7) . . ?
C9 N5 Cu3 133.1(6) . . ?
N6 N5 Cu3 118.8(5) . . ?
C7 N6 N5 108.4(6) . . ?
C7 N6 Cu1 132.5(6) . . ?
N5 N6 Cu1 119.1(5) . . ?
C12 N7 N8 108.1(6) . . ?
C12 N7 Cu4 132.7(5) . . ?
N8 N7 Cu4 119.1(4) . . ?
C10 N8 N7 107.8(6) . . ?
C10 N8 Cu5 132.6(5) . . ?
N7 N8 Cu5 119.5(4) . . ?
N10 N9 C15 107.5(6) . . ?
N10 N9 Cu5 118.8(4) . . ?
C15 N9 Cu5 133.5(5) . . ?
C13 N10 N9 107.9(6) . . ?
C13 N10 Cu6 133.2(5) . . ?
N9 N10 Cu6 118.4(4) . . ?
N12 N11 C18 107.7(6) . . ?
N12 N11 Cu6 118.8(4) . . ?
C18 N11 Cu6 133.5(5) . . ?
N11 N12 C16 107.4(6) . . ?
N11 N12 Cu4 120.0(4) . . ?
C16 N12 Cu4 132.6(6) . . ?
C21 N13 N14 107.4(5) . . ?
C21 N13 Cu4 137.9(5) . . ?
N14 N13 Cu4 114.6(4) . . ?
C19 N14 N13 108.9(5) . . ?
C19 N14 Cu1 138.8(5) . . ?
N13 N14 Cu1 112.3(4) . . ?
C36 N15 N16 107.5(7) . . ?
C36 N15 Cu2 140.8(6) . . ?
N16 N15 Cu2 111.5(5) . . ?
C34 N16 N15 109.2(6) . . ?
C34 N16 Cu5 135.7(6) . . ?
N15 N16 Cu5 114.7(5) . . ?
C49 N17 N18 107.6(5) . . ?
C49 N17 Cu6 139.5(5) . . ?
N18 N17 Cu6 112.9(4) . . ?
C51 N18 N17 107.8(6) . . ?
C51 N18 Cu3 136.9(5) . . ?
N17 N18 Cu3 115.0(4) . . ?
P2 N19 P1 172.2(8) . . ?
N2 C1 C2 110.9(7) . . ?
N2 C1 H1 124.5 . . ?
C2 C1 H1 124.5 . . ?
C1 C2 C3 103.4(7) . . ?
C1 C2 H2 128.3 . . ?
C3 C2 H2 128.3 . . ?
N1 C3 C2 110.9(7) . . ?
N1 C3 H3 124.5 . . ?
C2 C3 H3 124.5 . . ?
N4 C4 C5 110.0(7) . . ?
N4 C4 H4 125.0 . . ?
C5 C4 H4 125.0 . . ?
C6 C5 C4 103.4(7) . . ?
C6 C5 H5 128.3 . . ?
C4 C5 H5 128.3 . . ?
N3 C6 C5 110.6(8) . . ?
N3 C6 H6 124.7 . . ?
C5 C6 H6 124.7 . . ?
N6 C7 C8 109.3(8) . . ?
N6 C7 H7 125.4 . . ?
C8 C7 H7 125.4 . . ?
C9 C8 C7 104.4(8) . . ?
C9 C8 H8 127.8 . . ?
C7 C8 H8 127.8 . . ?
N5 C9 C8 109.9(8) . . ?
N5 C9 H9 125.1 . . ?
C8 C9 H9 125.1 . . ?
N8 C10 C11 110.4(7) . . ?
N8 C10 H10 124.8 . . ?
C11 C10 H10 124.8 . . ?
C10 C11 C12 104.1(7) . . ?
C10 C11 H11 128.0 . . ?
C12 C11 H11 128.0 . . ?
N7 C12 C11 109.5(7) . . ?
N7 C12 H12 125.2 . . ?
C11 C12 H12 125.2 . . ?
N10 C13 C14 110.4(6) . . ?
N10 C13 H13 124.8 . . ?
C14 C13 H13 124.8 . . ?
C15 C14 C13 103.8(7) . . ?
C15 C14 H14 128.1 . . ?
C13 C14 H14 128.1 . . ?
N9 C15 C14 110.4(7) . . ?
N9 C15 H15 124.8 . . ?
C14 C15 H15 124.8 . . ?
N12 C16 C17 110.4(7) . . ?
N12 C16 H16 124.8 . . ?
C17 C16 H16 124.8 . . ?
C18 C17 C16 104.0(7) . . ?
C18 C17 H17 128.0 . . ?
C16 C17 H17 128.0 . . ?
C17 C18 N11 110.5(7) . . ?
C17 C18 H18 124.7 . . ?
N11 C18 H18 124.7 . . ?
N14 C19 C20 109.3(6) . . ?
N14 C19 C28 123.4(6) . . ?
C20 C19 C28 127.2(7) . . ?
C19 C20 C21 105.3(6) . . ?
C19 C20 H20 127.3 . . ?
C21 C20 H20 127.3 . . ?
N13 C21 C20 109.2(6) . . ?
N13 C21 C22 123.8(6) . . ?
C20 C21 C22 127.0(7) . . ?
C23 C22 C27 117.9(7) . . ?
C23 C22 C21 122.8(7) . . ?
C27 C22 C21 119.2(7) . . ?
C24 C23 C22 121.0(9) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 120.4(9) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 119.7(9) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 120.1(9) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C22 120.9(8) . . ?
C26 C27 H27 119.6 . . ?
C22 C27 H27 119.6 . . ?
C33 C28 C29 119.4(7) . . ?
C33 C28 C19 119.6(7) . . ?
C29 C28 C19 120.9(7) . . ?
C28 C29 C30 119.1(9) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C31 C30 C29 121.3(10) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C32 C31 C30 118.9(9) . . ?
C32 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
C31 C32 C33 121.8(10) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 H32 119.1 . . ?
C28 C33 C32 119.4(9) . . ?
C28 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
N16 C34 C35 108.2(8) . . ?
N16 C34 C37 121.4(8) . . ?
C35 C34 C37 130.4(8) . . ?
C36 C35 C34 105.7(8) . . ?
C36 C35 H35 127.1 . . ?
C34 C35 H35 127.1 . . ?
N15 C36 C35 109.4(8) . . ?
N15 C36 C43 122.3(9) . . ?
C35 C36 C43 128.3(9) . . ?
C42 C37 C38 118.2(9) . . ?
C42 C37 C34 121.9(8) . . ?
C38 C37 C34 119.8(9) . . ?
C39 C38 C37 120.6(11) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C40 C39 C38 120.1(11) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C41 121.4(11) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 H40 119.3 . . ?
C42 C41 C40 118.0(12) . . ?
C42 C41 H41 121.0 . . ?
C40 C41 H41 121.0 . . ?
C37 C42 C41 121.7(10) . . ?
C37 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
C44 C43 C48 118.7(12) . . ?
C44 C43 C36 121.1(10) . . ?
C48 C43 C36 120.2(12) . . ?
C43 C44 C45 121.2(14) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 H44 119.4 . . ?
C46 C45 C44 120.3(19) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C47 119(2) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
C46 C47 C48 122(2) . . ?
C46 C47 H47 119.1 . . ?
C48 C47 H47 119.1 . . ?
C43 C48 C47 118.3(17) . . ?
C43 C48 H48 120.9 . . ?
C47 C48 H48 120.9 . . ?
N17 C49 C50 109.9(6) . . ?
N17 C49 C63 122.9(7) . . ?
C50 C49 C63 127.1(7) . . ?
C49 C50 C51 105.4(7) . . ?
C49 C50 H50 127.3 . . ?
C51 C50 H50 127.3 . . ?
N18 C51 C50 109.2(6) . . ?
N18 C51 C52 123.2(7) . . ?
C50 C51 C52 127.5(7) . . ?
C53 C52 C57 117.6(8) . . ?
C53 C52 C51 122.9(7) . . ?
C57 C52 C51 119.5(7) . . ?
C52 C53 C54 121.6(8) . . ?
C52 C53 H53 119.2 . . ?
C54 C53 H53 119.2 . . ?
C55 C54 C53 120.2(9) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C54 C55 C56 119.5(9) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 H55 120.2 . . ?
C57 C56 C55 119.2(9) . . ?
C57 C56 H56 120.4 . . ?
C55 C56 H56 120.4 . . ?
C56 C57 C52 121.9(9) . . ?
C56 C57 H57 119.1 . . ?
C52 C57 H57 119.1 . . ?
C63 C58 C59 120.2(10) . . ?
C63 C58 H58 119.9 . . ?
C59 C58 H58 119.9 . . ?
C60 C59 C58 120.2(11) . . ?
C60 C59 H59 119.9 . . ?
C58 C59 H59 119.9 . . ?
C59 C60 C61 120.8(10) . . ?
C59 C60 H60 119.6 . . ?
C61 C60 H60 119.6 . . ?
C60 C61 C62 120.0(10) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C63 C62 C61 119.1(9) . . ?
C63 C62 H62 120.4 . . ?
C61 C62 H62 120.4 . . ?
C62 C63 C58 119.6(8) . . ?
C62 C63 C49 122.0(7) . . ?
C58 C63 C49 118.4(8) . . ?
C69 C64 C65 117.0(11) . . ?
C69 C64 P1 122.7(7) . . ?
C65 C64 P1 120.2(9) . . ?
C66 C65 C64 122.1(12) . . ?
C66 C65 H65 119.0 . . ?
C64 C65 H65 119.0 . . ?
C67 C66 C65 120.0(13) . . ?
C67 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C67 C68 119.9(15) . . ?
C66 C67 H67 120.0 . . ?
C68 C67 H67 120.0 . . ?
C69 C68 C67 119.0(15) . . ?
C69 C68 H68 120.5 . . ?
C67 C68 H68 120.5 . . ?
C64 C69 C68 121.8(12) . . ?
C64 C69 H69 119.1 . . ?
C68 C69 H69 119.1 . . ?
C71 C70 C75 119.3(12) . . ?
C71 C70 P1 121.6(10) . . ?
C75 C70 P1 119.1(10) . . ?
C70 C71 C72 120.3(16) . . ?
C70 C71 H71 119.9 . . ?
C72 C71 H71 119.9 . . ?
C73 C72 C71 117(2) . . ?
C73 C72 H72 121.3 . . ?
C71 C72 H72 121.3 . . ?
C74 C73 C72 125(3) . . ?
C74 C73 H73 117.5 . . ?
C72 C73 H73 117.5 . . ?
C73 C74 C75 117(3) . . ?
C73 C74 H74 121.4 . . ?
C75 C74 H74 121.4 . . ?
C70 C75 C74 120.9(17) . . ?
C70 C75 H75 119.6 . . ?
C74 C75 H75 119.6 . . ?
C81 C76 C77 119.0(9) . . ?
C81 C76 P1 119.0(8) . . ?
C77 C76 P1 121.9(8) . . ?
C76 C77 C78 119.1(11) . . ?
C76 C77 H77 120.4 . . ?
C78 C77 H77 120.4 . . ?
C79 C78 C77 120.6(12) . . ?
C79 C78 H78 119.7 . . ?
C77 C78 H78 119.7 . . ?
C78 C79 C80 121.6(13) . . ?
C78 C79 H79 119.2 . . ?
C80 C79 H79 119.2 . . ?
C79 C80 C81 119.4(14) . . ?
C79 C80 H80 120.3 . . ?
C81 C80 H80 120.3 . . ?
C76 C81 C80 120.1(13) . . ?
C76 C81 H81 119.9 . . ?
C80 C81 H81 119.9 . . ?
C83 C82 C87 114.9(12) . . ?
C83 C82 P2 122.5(9) . . ?
C87 C82 P2 122.6(8) . . ?
C82 C83 C84 122.5(13) . . ?
C82 C83 H83 118.7 . . ?
C84 C83 H83 118.7 . . ?
C85 C84 C83 121.1(13) . . ?
C85 C84 H84 119.5 . . ?
C83 C84 H84 119.5 . . ?
C84 C85 C86 120.1(16) . . ?
C84 C85 H85 119.9 . . ?
C86 C85 H85 119.9 . . ?
C85 C86 C87 118.1(16) . . ?
C85 C86 H86 121.0 . . ?
C87 C86 H86 121.0 . . ?
C82 C87 C86 123.1(13) . . ?
C82 C87 H87 118.4 . . ?
C86 C87 H87 118.4 . . ?
C93 C88 C89 120.8(17) . . ?
C93 C88 H88 119.6 . . ?
C89 C88 H88 119.6 . . ?
C90 C89 C88 118(2) . . ?
C90 C89 H89 121.1 . . ?
C88 C89 H89 121.1 . . ?
C91 C90 C89 123(2) . . ?
C91 C90 H90 118.5 . . ?
C89 C90 H90 118.5 . . ?
C90 C91 C92 117(2) . . ?
C90 C91 H91 121.4 . . ?
C92 C91 H91 121.4 . . ?
C93 C92 C91 123.7(17) . . ?
C93 C92 H92 118.1 . . ?
C91 C92 H92 118.1 . . ?
C92 C93 C88 117.4(13) . . ?
C92 C93 P2 120.5(12) . . ?
C88 C93 P2 122.1(12) . . ?
C95 C94 C99 120.1(10) . . ?
C95 C94 P2 123.3(9) . . ?
C99 C94 P2 116.5(8) . . ?
C94 C95 C96 118.9(12) . . ?
C94 C95 H95 120.6 . . ?
C96 C95 H95 120.6 . . ?
C97 C96 C95 122.0(14) . . ?
C97 C96 H96 119.0 . . ?
C95 C96 H96 119.0 . . ?
C98 C97 C96 119.5(14) . . ?
C98 C97 H97 120.2 . . ?
C96 C97 H97 120.2 . . ?
C97 C98 C99 120.7(15) . . ?
C97 C98 H98 119.7 . . ?
C99 C98 H98 119.7 . . ?
C94 C99 C98 118.9(13) . . ?
C94 C99 H99 120.5 . . ?
C98 C99 H99 120.5 . . ?
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
Cu1 O1 1.883(5) . ?
Cu1 N6 1.957(7) . ?
Cu1 N1 1.964(6) . ?
Cu1 N14 2.020(6) . ?
Cu1 Cu4 2.999(3) . ?
Cu2 O1 1.894(5) . ?
Cu2 N2 1.934(6) . ?
Cu2 N3 1.942(6) . ?
Cu2 N15 2.043(7) . ?
Cu2 Cu5 2.975(3) . ?
Cu3 O1 1.886(5) . ?
Cu3 N5 1.946(7) . ?
Cu3 N4 1.949(7) . ?
Cu3 N18 2.050(6) . ?
Cu3 Cu6 3.028(3) . ?
Cu4 O2 1.890(5) . ?
Cu4 N12 1.940(6) . ?
Cu4 N7 1.943(6) . ?
Cu4 N13 2.051(6) . ?
Cu5 O2 1.886(5) . ?
Cu5 N9 1.943(6) . ?
Cu5 N8 1.953(6) . ?
Cu5 N16 2.007(6) . ?
Cu6 O2 1.883(5) . ?
Cu6 N10 1.946(6) . ?
Cu6 N11 1.949(6) . ?
Cu6 N17 2.026(6) . ?
P1 N19 1.554(9) . ?
P1 C64 1.772(10) . ?
P1 C70 1.789(10) . ?
P1 C76 1.795(9) . ?
P2 N19 1.532(9) . ?
P2 C82 1.760(12) . ?
P2 C94 1.793(10) . ?
P2 C93 1.799(12) . ?
N1 C3 1.324(9) . ?
N1 N2 1.349(8) . ?
N2 C1 1.339(9) . ?
N3 C6 1.337(10) . ?
N3 N4 1.343(8) . ?
N4 C4 1.338(9) . ?
N5 C9 1.339(10) . ?
N5 N6 1.348(8) . ?
N6 C7 1.343(10) . ?
N7 C12 1.337(9) . ?
N7 N8 1.348(8) . ?
N8 C10 1.336(9) . ?
N9 N10 1.342(8) . ?
N9 C15 1.349(9) . ?
N10 C13 1.335(9) . ?
N11 N12 1.341(8) . ?
N11 C18 1.358(9) . ?
N12 C16 1.345(10) . ?
N13 C21 1.340(9) . ?
N13 N14 1.376(7) . ?
N14 C19 1.336(8) . ?
N15 C36 1.345(10) . ?
N15 N16 1.370(9) . ?
N16 C34 1.345(10) . ?
N17 C49 1.341(9) . ?
N17 N18 1.371(7) . ?
N18 C51 1.335(9) . ?
C1 C2 1.365(11) . ?
C1 H1 0.9300 . ?
C2 C3 1.368(11) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.393(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.373(11) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.386(12) . ?
C7 H7 0.9300 . ?
C8 C9 1.380(12) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.368(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(11) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.378(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.363(10) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.381(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.354(11) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.376(10) . ?
C19 C28 1.492(10) . ?
C20 C21 1.402(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.487(10) . ?
C22 C23 1.372(11) . ?
C22 C27 1.384(10) . ?
C23 C24 1.364(12) . ?
C23 H23 0.9300 . ?
C24 C25 1.373(13) . ?
C24 H24 0.9300 . ?
C25 C26 1.352(13) . ?
C25 H25 0.9300 . ?
C26 C27 1.378(11) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C33 1.371(11) . ?
C28 C29 1.390(11) . ?
C29 C30 1.411(12) . ?
C29 H29 0.9300 . ?
C30 C31 1.363(15) . ?
C30 H30 0.9300 . ?
C31 C32 1.348(14) . ?
C31 H31 0.9300 . ?
C32 C33 1.412(12) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.391(12) . ?
C34 C37 1.481(12) . ?
C35 C36 1.390(13) . ?
C35 H35 0.9300 . ?
C36 C43 1.475(13) . ?
C37 C42 1.378(13) . ?
C37 C38 1.400(12) . ?
C38 C39 1.370(14) . ?
C38 H38 0.9300 . ?
C39 C40 1.353(16) . ?
C39 H39 0.9300 . ?
C40 C41 1.394(16) . ?
C40 H40 0.9300 . ?
C41 C42 1.383(13) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.374(15) . ?
C43 C48 1.386(16) . ?
C44 C45 1.401(17) . ?
C44 H44 0.9300 . ?
C45 C46 1.34(3) . ?
C45 H45 0.9300 . ?
C46 C47 1.35(3) . ?
C46 H46 0.9300 . ?
C47 C48 1.42(2) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C50 1.362(10) . ?
C49 C63 1.503(10) . ?
C50 C51 1.387(10) . ?
C50 H50 0.9300 . ?
C51 C52 1.497(10) . ?
C52 C53 1.360(11) . ?
C52 C57 1.383(11) . ?
C53 C54 1.390(12) . ?
C53 H53 0.9300 . ?
C54 C55 1.360(13) . ?
C54 H54 0.9300 . ?
C55 C56 1.384(14) . ?
C55 H55 0.9300 . ?
C56 C57 1.380(12) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C58 C63 1.379(11) . ?
C58 C59 1.391(13) . ?
C58 H58 0.9300 . ?
C59 C60 1.326(15) . ?
C59 H59 0.9300 . ?
C60 C61 1.380(15) . ?
C60 H60 0.9300 . ?
C61 C62 1.396(11) . ?
C61 H61 0.9300 . ?
C62 C63 1.372(11) . ?
C62 H62 0.9300 . ?
C64 C69 1.366(14) . ?
C64 C65 1.397(13) . ?
C65 C66 1.359(18) . ?
C65 H65 0.9300 . ?
C66 C67 1.35(2) . ?
C66 H66 0.9300 . ?
C67 C68 1.402(19) . ?
C67 H67 0.9300 . ?
C68 C69 1.375(17) . ?
C68 H68 0.9300 . ?
C69 H69 0.9300 . ?
C70 C71 1.358(16) . ?
C70 C75 1.375(15) . ?
C71 C72 1.409(19) . ?
C71 H71 0.9300 . ?
C72 C73 1.37(3) . ?
C72 H72 0.9300 . ?
C73 C74 1.30(3) . ?
C73 H73 0.9300 . ?
C74 C75 1.42(2) . ?
C74 H74 0.9300 . ?
C75 H75 0.9300 . ?
C76 C81 1.369(14) . ?
C76 C77 1.379(12) . ?
C77 C78 1.381(14) . ?
C77 H77 0.9300 . ?
C78 C79 1.330(18) . ?
C78 H78 0.9300 . ?
C79 C80 1.334(19) . ?
C79 H79 0.9300 . ?
C80 C81 1.387(16) . ?
C80 H80 0.9300 . ?
C81 H81 0.9300 . ?
C82 C83 1.376(13) . ?
C82 C87 1.396(16) . ?
C83 C84 1.381(18) . ?
C83 H83 0.9300 . ?
C84 C85 1.34(2) . ?
C84 H84 0.9300 . ?
C85 C86 1.375(19) . ?
C85 H85 0.9300 . ?
C86 C87 1.401(17) . ?
C86 H86 0.9300 . ?
C87 H87 0.9300 . ?
C88 C93 1.378(17) . ?
C88 C89 1.40(2) . ?
C88 H88 0.9300 . ?
C89 C90 1.37(2) . ?
C89 H89 0.9300 . ?
C90 C91 1.32(2) . ?
C90 H90 0.9300 . ?
C91 C92 1.410(19) . ?
C91 H91 0.9300 . ?
C92 C93 1.328(16) . ?
C92 H92 0.9300 . ?
C94 C95 1.354(13) . ?
C94 C99 1.379(15) . ?
C95 C96 1.385(15) . ?
C95 H95 0.9300 . ?
C96 C97 1.342(19) . ?
C96 H96 0.9300 . ?
C97 C98 1.339(19) . ?
C97 H97 0.9300 . ?
C98 C99 1.400(17) . ?
C98 H98 0.9300 . ?
C99 H99 0.9300 . ?
