#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:15:30 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179887 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/83/7018391.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_7018391
loop_
_publ_author_name
'Fu, Hai'
'Lu, Ying'
'Wang, Zhenli'
'Liang, Chang'
'Zhang, Zhi-Ming'
'Wang, Enbo'
_publ_section_title
;
 Three hybrid networks based on octamolybdate: Ionothermal synthesis,
 structure and photocatalytic properties.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4084
_journal_page_last               4090
_journal_paper_doi               10.1039/c2dt11912a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C60 H60 Cu3 Mo8 N30 O26'
_chemical_formula_weight         2575.52
_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                105.78(3)
_cell_angle_beta                 114.65(3)
_cell_angle_gamma                101.16(3)
_cell_formula_units_Z            1
_cell_length_a                   12.583(3)
_cell_length_b                   13.642(3)
_cell_length_c                   14.263(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_min      0.53
_cell_volume                     2005.1(12)
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 1990)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_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  0.1264
_diffrn_reflns_av_sigmaI/netI    0.1823
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15088
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.080
_exptl_absorpt_correction_T_max  0.646
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1261
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.286
_refine_diff_density_min         -1.175
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     shelxl
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         6927
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.235
_refine_ls_R_factor_all          0.1317
_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)+(0.0000P)²+6.6573P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.1801
_reflns_number_gt                3689
_reflns_number_total             6927
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt11912a.txt
_cod_data_source_block           3
_cod_original_cell_volume        2005.0(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7018391
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
Mo1 Mo 1.16338(10) -1.46140(10) -0.40574(9) 0.0261(3) Uani 1 1 d .
Mo2 Mo 0.95541(12) -1.34525(10) -0.35285(10) 0.0314(3) Uani 1 1 d .
Mo3 Mo 0.84878(11) -1.78864(10) -0.59456(10) 0.0294(3) Uani 1 1 d .
Mo4 Mo 0.97341(11) -1.59044(10) -0.34816(9) 0.0292(3) Uani 1 1 d .
Cu1 Cu 1.0000 -2.0000 -0.5000 0.0285(6) Uani 1 2 d S
O13 O 0.9542(9) -1.8478(8) -0.5390(7) 0.034(2) Uani 1 1 d .
O12 O 1.0856(9) -1.6412(8) -0.2917(8) 0.042(3) Uani 1 1 d .
O11 O 1.2646(9) -1.5200(8) -0.3486(8) 0.040(3) Uani 1 1 d .
O10 O 1.1093(9) -1.2329(7) -0.2962(7) 0.029(2) Uani 1 1 d .
O9 O 0.8497(9) -1.2928(8) -0.4234(8) 0.043(3) Uani 1 1 d .
O8 O 0.9980(8) -1.6020(7) -0.5032(7) 0.028(2) Uani 1 1 d .
O7 O 1.0882(8) -1.4457(7) -0.3108(7) 0.026(2) Uani 1 1 d .
O6 O 0.8542(8) -1.5012(8) -0.4461(7) 0.030(2) Uani 1 1 d .
O5 O 0.8395(8) -1.7194(8) -0.4640(7) 0.032(2) Uani 1 1 d .
O4 O 0.9222(11) -1.5584(8) -0.2552(8) 0.045(3) Uani 1 1 d .
O3 O 1.2527(8) -1.3250(7) -0.3519(7) 0.028(2) Uani 1 1 d .
O2 O 0.7107(9) -1.8925(9) -0.6749(8) 0.049(3) Uani 1 1 d .
O1 O 0.9514(11) -1.3301(9) -0.2340(8) 0.048(3) Uani 1 1 d .
N1 N 1.1673(12) -1.8876(9) -0.3752(9) 0.035(3) Uani 1 1 d .
N2 N 1.3384(11) -1.7447(9) -0.2675(9) 0.034(3) Uani 1 1 d .
N3 N 1.3496(12) -1.8118(11) -0.2107(10) 0.044(4) Uani 1 1 d .
N4 N 0.9366(11) -1.9790(10) -0.3907(9) 0.033(3) Uani 1 1 d .
N5 N 0.8573(12) -1.9938(10) -0.2844(10) 0.037(3) Uani 1 1 d .
N6 N 0.8944(16) -1.8845(13) -0.2642(11) 0.062(5) Uani 1 1 d .
N7 N 1.6982(18) -0.3692(17) 0.8420(13) 0.091(6) Uani 1 1 d DU
N8 N 1.6920(15) -0.3084(12) 0.9325(13) 0.059(4) Uani 1 1 d .
C1 C 1.2478(15) -1.8946(12) -0.2765(11) 0.045(5) Uani 1 1 d .
H1A H 1.2295 -1.9546 -0.2594 0.054 Uiso 1 1 calc R
C2 C 1.2300(16) -1.7913(15) -0.3629(14) 0.053(3) Uiso 1 1 d .
H2A H 1.2019 -1.7599 -0.4146 0.064 Uiso 1 1 calc R
C3 C 1.4407(14) -1.6433(12) -0.2193(11) 0.042(4) Uani 1 1 d .
H3A H 1.4207 -1.6066 -0.2704 0.050 Uiso 1 1 calc R
H3B H 1.5151 -1.6592 -0.2116 0.050 Uiso 1 1 calc R
C5 C 1.5849(14) -1.5409(12) -0.0135(12) 0.042(4) Uani 1 1 d .
H5A H 1.6423 -1.5702 -0.0232 0.050 Uiso 1 1 calc R
C4 C 1.4684(14) -1.5673(11) -0.1050(11) 0.034(4) Uani 1 1 d .
C6 C 1.3848(15) -1.5277(15) -0.0902(13) 0.050(5) Uani 1 1 d .
H6A H 1.3058 -1.5470 -0.1510 0.060 Uiso 1 1 calc R
C7 C 0.9386(18) -1.8790(14) -0.3321(13) 0.052(5) Uani 1 1 d .
H7A H 0.9678 -1.8153 -0.3398 0.062 Uiso 1 1 calc R
C8 C 0.8837(14) -2.0417(13) -0.3569(12) 0.041(4) Uani 1 1 d .
H8A H 0.8665 -2.1164 -0.3838 0.049 Uiso 1 1 calc R
C9 C 0.8069(15) -2.0299(14) -0.2195(11) 0.046(4) Uani 1 1 d .
H9A H 0.7555 -2.1064 -0.2610 0.055 Uiso 1 1 calc R
H9B H 0.7541 -1.9897 -0.2095 0.055 Uiso 1 1 calc R
C10 C 0.9089(17) -2.0139(12) -0.1051(12) 0.045(4) Uani 1 1 d .
C11 C 0.9763(16) -1.9113(14) -0.0228(13) 0.050(4) Uani 1 1 d .
H11A H 0.9621 -1.8509 -0.0364 0.060 Uiso 1 1 calc R
C12 C 1.0684(16) -1.8999(12) 0.0839(13) 0.046(4) Uani 1 1 d .
H12A H 1.1145 -1.8308 0.1408 0.055 Uiso 1 1 calc R
C15 C 1.6226(14) -0.1462(13) 0.9423(11) 0.039(4) Uani 1 1 d .
C16 C 1.7359(15) -0.0664(14) 1.0311(13) 0.048(5) Uani 1 1 d .
H16A H 1.7988 -0.0862 1.0760 0.058 Uiso 1 1 calc R
C17 C 1.5343(15) -0.1149(13) 0.8752(13) 0.051(5) Uani 1 1 d .
H17A H 1.4599 -0.1677 0.8150 0.061 Uiso 1 1 calc R
C18 C 1.5524(15) -0.0083(14) 0.8942(15) 0.060(6) Uani 1 1 d .
H18A H 1.4909 0.0106 0.8463 0.072 Uiso 1 1 calc R
C19 C 1.7534(15) 0.0431(13) 1.0514(13) 0.047(4) Uani 1 1 d .
H19A H 1.8281 0.0963 1.1110 0.056 Uiso 1 1 calc R
C20 C 1.5936(16) -0.2665(14) 0.9270(14) 0.049(4) Uani 1 1 d .
H20A H 1.5751 -0.2749 0.9845 0.059 Uiso 1 1 calc R
H20B H 1.5191 -0.3104 0.8547 0.059 Uiso 1 1 calc R
C21 C 1.6627(14) 0.0733(12) 0.9852(11) 0.038(4) Uani 1 1 d .
C22 C 1.6744(18) 0.1905(16) 1.0114(15) 0.061(5) Uiso 1 1 d .
H22A H 1.5913 0.1939 0.9765 0.073 Uiso 1 1 calc R
H22B H 1.7113 0.2279 1.0920 0.073 Uiso 1 1 calc R
N10 N 1.7485(10) 0.2486(9) 0.9750(9) 0.045(4) Uani 1 1 d G
N11 N 1.7270(13) 0.2154(11) 0.8702(10) 0.099(6) Uani 1 1 d GU
C24 C 1.8042(15) 0.2915(13) 0.8641(12) 0.124(10) Uani 1 1 d GU
H24A H 1.8089 0.2891 0.8002 0.149 Uiso 1 1 calc R
N12 N 1.8734(13) 0.3717(11) 0.9651(12) 0.076(5) Uani 1 1 d GU
C23 C 1.8390(11) 0.3452(10) 1.0337(9) 0.076(6) Uani 1 1 d GU
H23A H 1.8725 0.3870 1.1095 0.091 Uiso 1 1 calc R
N9 N 1.848(2) -0.367(2) 0.991(2) 0.123(8) Uiso 1 1 d .
C13 C 1.800(3) -0.395(2) 0.888(2) 0.109(9) Uiso 1 1 d .
H13A H 1.8317 -0.4312 0.8461 0.130 Uiso 1 1 calc R
C14 C 1.788(3) -0.312(2) 1.029(2) 0.109(9) Uani 1 1 d U
H14A H 1.8045 -0.2818 1.1028 0.131 Uiso 1 1 calc R
Cu2 Cu 1.6009(5) -0.4021(4) 0.6955(4) 0.0645(14) Uani 0.50 1 d PD
Cu3 Cu 2.0265(6) 0.4635(5) 0.9801(6) 0.095(2) Uani 0.50 1 d P
C27 C 1.365(3) -0.235(2) 0.391(3) 0.053(3) Uiso 0.50 1 d PD
H27A H 1.2805 -0.2589 0.3776 0.064 Uiso 0.50 1 calc PR
H27B H 1.3625 -0.2534 0.3191 0.064 Uiso 0.50 1 calc PR
C34 C 1.537(4) 0.175(3) 0.431(3) 0.067(11) Uiso 0.50 1 d P
H34A H 1.4784 0.1466 0.3522 0.081 Uiso 0.50 1 d PR
H34B H 1.6197 0.1956 0.4417 0.081 Uiso 0.50 1 d PR
N13 N 1.538(2) -0.346(2) 0.5751(19) 0.081 Uiso 0.50 1 d PGD
C25 C 1.456(3) -0.294(2) 0.551(2) 0.085(13) Uani 0.50 1 d PGU
H25A H 1.4187 -0.2685 0.5942 0.102 Uiso 0.50 1 d PR
N14 N 1.437(3) -0.283(2) 0.455(2) 0.102 Uiso 0.50 1 d PGD
N15 N 1.506(3) -0.329(2) 0.420(2) 0.102 Uiso 0.50 1 d PG
C26 C 1.569(2) -0.368(2) 0.494(2) 0.053(3) Uiso 0.50 1 d PG
H26A H 1.6253 -0.4048 0.4904 0.064 Uiso 0.50 1 d PR
C29 C 1.423(2) -0.027(2) 0.531(2) 0.053(3) Uiso 0.50 1 d PGD
H29A H 1.3874 -0.0370 0.5765 0.064 Uiso 0.50 1 d PR
C28 C 1.429(2) -0.1134(17) 0.460(2) 0.053(3) Uiso 0.50 1 d PGD
C30 C 1.481(2) -0.0978(17) 0.3956(18) 0.053(3) Uiso 0.50 1 d PGD
H30A H 1.4853 -0.1584 0.3463 0.064 Uiso 0.50 1 d PR
C31 C 1.527(2) 0.005(2) 0.4016(19) 0.080(13) Uiso 0.50 1 d PGD
H31A H 1.5631 0.0155 0.3566 0.096 Uiso 0.50 1 d PR
C33 C 1.521(3) 0.0914(17) 0.472(2) 0.054(9) Uiso 0.50 1 d PGD
C32 C 1.469(3) 0.076(2) 0.537(2) 0.100(16) Uiso 0.50 1 d PGD
H32A H 1.4646 0.1363 0.5859 0.120 Uiso 0.50 1 d PR
N16 N 1.519(2) 0.2687(19) 0.488(2) 0.072(10) Uiso 0.50 1 d PG
N17 N 1.404(2) 0.276(2) 0.4572(19) 0.060(8) Uiso 0.50 1 d PG
C36 C 1.420(2) 0.378(2) 0.521(2) 0.16(3) Uiso 0.50 1 d PG
H36A H 1.3551 0.4053 0.5171 0.195 Uiso 0.50 1 d PR
N18 N 1.544(2) 0.4326(19) 0.5905(18) 0.052(7) Uiso 0.50 1 d PG
C35 C 1.605(2) 0.365(2) 0.5700(19) 0.056(9) Uiso 0.50 1 d PG
H35A H 1.6936 0.3828 0.6071 0.067 Uiso 0.50 1 d PR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 '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
O11 Mo1 O3 105.0(4) . .
O11 Mo1 O6 101.6(5) . 2_724
O3 Mo1 O6 96.7(4) . 2_724
O11 Mo1 O7 101.0(5) . .
O3 Mo1 O7 96.7(4) . .
O6 Mo1 O7 149.6(4) 2_724 .
O11 Mo1 O8 98.5(4) . .
O3 Mo1 O8 156.5(4) . .
O6 Mo1 O8 78.4(4) 2_724 .
O7 Mo1 O8 78.4(4) . .
O11 Mo1 O8 173.5(4) . 2_724
O3 Mo1 O8 81.5(4) . 2_724
O6 Mo1 O8 77.5(4) 2_724 2_724
O7 Mo1 O8 77.7(3) . 2_724
O8 Mo1 O8 75.0(4) . 2_724
O11 Mo1 Mo4 89.5(4) . .
O3 Mo1 Mo4 132.5(3) . .
O6 Mo1 Mo4 124.8(3) 2_724 .
O7 Mo1 Mo4 35.8(2) . .
O8 Mo1 Mo4 46.4(2) . .
O8 Mo1 Mo4 85.8(2) 2_724 .
O11 Mo1 Mo2 90.1(4) . 2_724
O3 Mo1 Mo2 132.1(3) . 2_724
O6 Mo1 Mo2 35.4(3) 2_724 2_724
O7 Mo1 Mo2 125.1(2) . 2_724
O8 Mo1 Mo2 46.7(3) . 2_724
O8 Mo1 Mo2 85.5(2) 2_724 2_724
Mo4 Mo1 Mo2 91.79(6) . 2_724
O1 Mo2 O9 105.9(6) . .
O1 Mo2 O10 100.4(5) . .
O9 Mo2 O10 101.4(4) . .
O1 Mo2 O6 101.7(5) . .
O9 Mo2 O6 97.7(4) . .
O10 Mo2 O6 145.4(4) . .
O1 Mo2 O8 161.3(5) . 2_724
O9 Mo2 O8 92.7(5) . 2_724
O10 Mo2 O8 77.7(3) . 2_724
O6 Mo2 O8 72.8(3) . 2_724
O1 Mo2 O7 90.0(5) . .
O9 Mo2 O7 162.8(4) . .
O10 Mo2 O7 81.8(3) . .
O6 Mo2 O7 72.0(3) . .
O8 Mo2 O7 71.3(3) 2_724 .
O1 Mo2 Mo1 136.2(4) . 2_724
O9 Mo2 Mo1 84.7(3) . 2_724
O10 Mo2 Mo1 119.3(3) . 2_724
O6 Mo2 Mo1 34.6(3) . 2_724
O8 Mo2 Mo1 41.6(2) 2_724 2_724
O7 Mo2 Mo1 79.1(2) . 2_724
O2 Mo3 O13 104.3(5) . .
O2 Mo3 O5 102.2(5) . .
O13 Mo3 O5 98.6(4) . .
O2 Mo3 O10 102.3(4) . 2_724
O13 Mo3 O10 98.5(5) . 2_724
O5 Mo3 O10 145.5(4) . 2_724
O2 Mo3 O3 88.6(5) . 2_724
O13 Mo3 O3 167.0(4) . 2_724
O5 Mo3 O3 79.1(4) . 2_724
O10 Mo3 O3 77.6(4) 2_724 2_724
O2 Mo3 O8 158.8(5) . .
O13 Mo3 O8 96.8(4) . .
O5 Mo3 O8 73.8(4) . .
O10 Mo3 O8 74.6(3) 2_724 .
O3 Mo3 O8 70.2(3) 2_724 .
O12 Mo4 O4 105.4(5) . .
O12 Mo4 O5 101.2(4) . .
O4 Mo4 O5 101.3(5) . .
O12 Mo4 O7 96.4(4) . .
O4 Mo4 O7 101.4(4) . .
O5 Mo4 O7 146.2(4) . .
O12 Mo4 O8 94.9(4) . .
O4 Mo4 O8 159.5(4) . .
O5 Mo4 O8 77.0(4) . .
O7 Mo4 O8 72.9(3) . .
O12 Mo4 O6 163.5(4) . .
O4 Mo4 O6 88.5(4) . .
O5 Mo4 O6 84.3(3) . .
O7 Mo4 O6 71.7(3) . .
O8 Mo4 O6 71.0(3) . .
O12 Mo4 Mo1 85.0(4) . .
O4 Mo4 Mo1 136.2(3) . .
O5 Mo4 Mo1 118.6(3) . .
O7 Mo4 Mo1 34.8(3) . .
O8 Mo4 Mo1 41.6(2) . .
O6 Mo4 Mo1 78.8(2) . .
N4 Cu1 N4 180. 2_714 .
N4 Cu1 N1 91.3(5) 2_714 .
N4 Cu1 N1 88.7(5) . .
N4 Cu1 N1 88.7(5) 2_714 2_714
N4 Cu1 N1 91.3(5) . 2_714
N1 Cu1 N1 180. . 2_714
N4 Cu1 O13 88.7(4) 2_714 .
N4 Cu1 O13 91.3(4) . .
N1 Cu1 O13 84.7(4) . .
N1 Cu1 O13 95.3(4) 2_714 .
N4 Cu1 O13 91.3(4) 2_714 2_714
N4 Cu1 O13 88.7(4) . 2_714
N1 Cu1 O13 95.3(4) . 2_714
N1 Cu1 O13 84.7(4) 2_714 2_714
O13 Cu1 O13 180. . 2_714
Mo3 O13 Cu1 150.5(5) . .
Mo2 O10 Mo3 116.2(4) . 2_724
Mo1 O8 Mo4 92.0(3) . .
Mo1 O8 Mo2 91.8(3) . 2_724
Mo4 O8 Mo2 162.7(4) . 2_724
Mo1 O8 Mo1 105.0(4) . 2_724
Mo4 O8 Mo1 97.9(4) . 2_724
Mo2 O8 Mo1 97.4(3) 2_724 2_724
Mo1 O8 Mo3 164.0(4) . .
Mo4 O8 Mo3 86.5(3) . .
Mo2 O8 Mo3 85.3(3) 2_724 .
Mo1 O8 Mo3 91.0(3) 2_724 .
Mo1 O7 Mo4 109.5(4) . .
Mo1 O7 Mo2 110.8(4) . .
Mo4 O7 Mo2 103.4(4) . .
Mo1 O6 Mo2 110.0(4) 2_724 .
Mo1 O6 Mo4 110.8(5) 2_724 .
Mo2 O6 Mo4 103.4(3) . .
Mo4 O5 Mo3 118.4(5) . .
Mo1 O3 Mo3 117.3(4) . 2_724
C2 N1 C1 101.3(12) . .
C2 N1 Cu1 131.6(10) . .
C1 N1 Cu1 127.1(10) . .
C2 N2 N3 109.2(12) . .
C2 N2 C3 132.3(13) . .
N3 N2 C3 118.5(11) . .
C1 N3 N2 103.1(11) . .
C8 N4 C7 101.6(14) . .
C8 N4 Cu1 135.6(12) . .
C7 N4 Cu1 122.7(11) . .
C8 N5 N6 107.3(13) . .
C8 N5 C9 133.5(14) . .
N6 N5 C9 119.1(13) . .
C7 N6 N5 103.9(14) . .
C13 N7 N8 104.4(18) . .
C13 N7 Cu2 126(2) . .
N8 N7 Cu2 129.5(17) . .
N7 N8 C14 107(2) . .
N7 N8 C20 125.7(17) . .
C14 N8 C20 127(2) . .
N3 C1 N1 114.9(13) . .
N3 C1 H1A 122.5 . .
N1 C1 H1A 122.5 . .
N1 C2 N2 111.5(14) . .
N1 C2 H2A 124.3 . .
N2 C2 H2A 124.3 . .
N2 C3 C4 113.2(13) . .
N2 C3 H3A 108.9 . .
C4 C3 H3A 108.9 . .
N2 C3 H3B 108.9 . .
C4 C3 H3B 108.9 . .
H3A C3 H3B 107.8 . .
C6 C5 C4 120.0(16) 2_825 .
C6 C5 H5A 120.0 2_825 .
C4 C5 H5A 120.0 . .
C6 C4 C5 119.8(14) . .
C6 C4 C3 122.6(13) . .
C5 C4 C3 117.6(16) . .
C4 C6 C5 120.1(14) . 2_825
C4 C6 H6A 119.9 . .
C5 C6 H6A 119.9 2_825 .
N6 C7 N4 112.0(15) . .
N6 C7 H7A 124.0 . .
N4 C7 H7A 124.0 . .
N5 C8 N4 115.2(15) . .
N5 C8 H8A 122.4 . .
N4 C8 H8A 122.4 . .
N5 C9 C10 112.3(13) . .
N5 C9 H9A 109.1 . .
C10 C9 H9A 109.1 . .
N5 C9 H9B 109.1 . .
C10 C9 H9B 109.1 . .
H9A C9 H9B 107.9 . .
C12 C10 C11 120.0(16) 2_715 .
C12 C10 C9 120.3(14) 2_715 .
C11 C10 C9 119.7(15) . .
C10 C11 C12 118.0(16) . .
C10 C11 H11A 121.0 . .
C12 C11 H11A 121.0 . .
C10 C12 C11 122.0(15) 2_715 .
C10 C12 H12A 119.0 2_715 .
C11 C12 H12A 119.0 . .
C17 C15 C16 118.9(16) . .
C17 C15 C20 120.2(13) . .
C16 C15 C20 120.6(14) . .
C19 C16 C15 119.4(15) . .
C19 C16 H16A 120.3 . .
C15 C16 H16A 120.3 . .
C18 C17 C15 121.5(14) . .
C18 C17 H17A 119.3 . .
C15 C17 H17A 119.3 . .
C17 C18 C21 120.7(15) . .
C17 C18 H18A 119.7 . .
C21 C18 H18A 119.7 . .
C21 C19 C16 120.9(14) . .
C21 C19 H19A 119.5 . .
C16 C19 H19A 119.5 . .
N8 C20 C15 115.2(14) . .
N8 C20 H20A 108.5 . .
C15 C20 H20A 108.5 . .
N8 C20 H20B 108.5 . .
C15 C20 H20B 108.5 . .
H20A C20 H20B 107.5 . .
C19 C21 C18 118.5(15) . .
C19 C21 C22 121.9(13) . .
C18 C21 C22 119.5(15) . .
N10 C22 C21 115.3(16) . .
N10 C22 H22A 108.5 . .
C21 C22 H22A 108.5 . .
N10 C22 H22B 108.5 . .
C21 C22 H22B 108.5 . .
H22A C22 H22B 107.5 . .
C23 N10 N11 108.0 . .
C23 N10 C22 128.0(12) . .
N11 N10 C22 123.7(11) . .
C24 N11 N10 108.0 . .
N12 C24 N11 108.0 . .
N12 C24 H24A 126.0 . .
N11 C24 H24A 126.0 . .
C24 N12 C23 108.0 . .
C24 N12 Cu3 111.2(9) . .
C23 N12 Cu3 136.4(9) . .
C24 N12 Cu3 132.7(9) . 2_967
C23 N12 Cu3 115.9(9) . 2_967
Cu3 N12 Cu3 40.8(4) . 2_967
N10 C23 N12 108.0 . .
N10 C23 H23A 126.0 . .
N12 C23 H23A 126.0 . .
C13 N9 C14 110(3) . .
C13 N9 Cu3 100(2) . 2_957
C14 N9 Cu3 147(2) . 2_957
N9 C13 N7 113(3) . .
N9 C13 H13A 123.3 . .
N7 C13 H13A 123.3 . .
N9 C14 N8 105(3) . .
N9 C14 H14A 127.5 . .
N8 C14 H14A 127.5 . .
N7 Cu2 N13 146.8(11) . .
N7 Cu2 N18 114(6) . 1_545
N13 Cu2 N18 98(6) . 1_545
Cu3 Cu3 N12 74.0(7) 2_967 .
Cu3 Cu3 N12 65.2(15) 2_967 2_967
N12 Cu3 N12 139.2(11) . 2_967
Cu3 Cu3 N9 151.0(10) 2_967 2_957
N12 Cu3 N9 103.8(8) . 2_957
N12 Cu3 N9 111.7(15) 2_967 2_957
N14 C27 C28 105(2) . .
N14 C27 H27A 110.7 . .
C28 C27 H27A 110.7 . .
N14 C27 H27B 110.7 . .
C28 C27 H27B 110.7 . .
H27A C27 H27B 108.8 . .
C33 C34 N16 112(3) . .
C33 C34 C25 144(7) . 2_856
N16 C34 C25 32(7) . 2_856
C33 C34 N14 98(5) . 2_856
N16 C34 N14 24(5) . 2_856
C25 C34 N14 48(4) 2_856 2_856
C33 C34 C28 24.1(17) . 2_856
N16 C34 C28 99(3) . 2_856
C25 C34 C28 127(7) 2_856 2_856
N14 C34 C28 79(5) 2_856 2_856
C33 C34 H34A 109.4 . .
N16 C34 H34A 109.0 . .
C25 C34 H34A 93.5 2_856 .
N14 C34 H34A 132.7 2_856 .
C28 C34 H34A 133.5 2_856 .
C33 C34 H34B 109.2 . .
N16 C34 H34B 108.8 . .
C25 C34 H34B 87.8 2_856 .
N14 C34 H34B 97.7 2_856 .
C28 C34 H34B 96.5 2_856 .
H34A C34 H34B 108.2 . .
C26 N13 C25 108.0 . .
C26 N13 N17 50(6) . 2_856
C25 N13 N17 81(6) . 2_856
C26 N13 C36 4(5) . 2_856
C25 N13 C36 112(5) . 2_856
N17 N13 C36 52(7) 2_856 2_856
C26 N13 N16 80.0(13) . 2_856
C25 N13 N16 30.7(14) . 2_856
N17 N13 N16 52(6) 2_856 2_856
C36 N13 N16 84(5) 2_856 2_856
C26 N13 Cu2 120.1(19) . .
C25 N13 Cu2 131.7(19) . .
N17 N13 Cu2 133(6) 2_856 .
C36 N13 Cu2 117(5) 2_856 .
N16 N13 Cu2 159(2) 2_856 .
N16 C25 N14 28(2) 2_856 .
N16 C25 N13 95(3) 2_856 .
N14 C25 N13 108.0 . .
N16 C25 C35 65(6) 2_856 2_856
N14 C25 C35 43(6) . 2_856
N13 C25 C35 90(6) . 2_856
N16 C25 C34 66(3) 2_856 2_856
N14 C25 C34 73(2) . 2_856
N13 C25 C34 137(2) . 2_856
C35 C25 C34 112(5) 2_856 2_856
N16 C25 N17 48(4) 2_856 2_856
N14 C25 N17 70(5) . 2_856
N13 C25 N17 50(4) . 2_856
C35 C25 N17 84(9) 2_856 2_856
C34 C25 N17 94(4) 2_856 2_856
N16 C25 H25A 132.8 2_856 .
N14 C25 H25A 126.0 . .
N13 C25 H25A 126.0 . .
C35 C25 H25A 128.6 2_856 .
C34 C25 H25A 68.1 2_856 .
N17 C25 H25A 146.3 2_856 .
N16 N14 C35 100(10) 2_856 2_856
N16 N14 C25 34(3) 2_856 .
C35 N14 C25 76(9) 2_856 .
N16 N14 N15 92(3) 2_856 .
C35 N14 N15 76(10) 2_856 .
C25 N14 N15 108.0 . .
N16 N14 C27 137(5) 2_856 .
C35 N14 C27 115(9) 2_856 .
C25 N14 C27 134(3) . .
N15 N14 C27 118(3) . .
N16 N14 C34 54(3) 2_856 2_856
C35 N14 C34 129(10) 2_856 2_856
C25 N14 C34 59(2) . 2_856
N15 N14 C34 137(2) . 2_856
C27 N14 C34 85(2) . 2_856
N16 N14 N17 40(6) 2_856 2_856
C35 N14 N17 96(9) 2_856 2_856
C25 N14 N17 66(6) . 2_856
N15 N14 N17 53(5) . 2_856
C27 N14 N17 145(5) . 2_856
C34 N14 N17 87(5) 2_856 2_856
N14 N15 C26 108.0 . .
N14 N15 N18 98(8) . 2_856
C26 N15 N18 58(7) . 2_856
N14 N15 C36 121(9) . 2_856
C26 N15 C36 13(9) . 2_856
N18 N15 C36 59(6) 2_856 2_856
N14 N15 C35 43(5) . 2_856
C26 N15 C35 90(6) . 2_856
N18 N15 C35 57(6) 2_856 2_856
C36 N15 C35 100(10) 2_856 2_856
N14 N15 N17 80(7) . 2_856
C26 N15 N17 48(5) . 2_856
N18 N15 N17 100(10) 2_856 2_856
C36 N15 N17 56(6) 2_856 2_856
C35 N15 N17 95(10) 2_856 2_856
N14 N15 N16 27.6(13) . 2_856
C26 N15 N16 83.8(13) . 2_856
N18 N15 N16 97(9) 2_856 2_856
C36 N15 N16 97(9) 2_856 2_856
C35 N15 N16 53(6) 2_856 2_856
N17 N15 N16 53(7) 2_856 2_856
C36 C26 N17 124(10) 2_856 2_856
C36 C26 N18 88(10) 2_856 2_856
N17 C26 N18 124(10) 2_856 2_856
C36 C26 N13 161(10) 2_856 .
N17 C26 N13 67(9) 2_856 .
N18 C26 N13 97(9) 2_856 .
C36 C26 N15 90(10) 2_856 .
N17 C26 N15 73(7) 2_856 .
N18 C26 N15 62(7) 2_856 .
N13 C26 N15 108.0 . .
C36 C26 N16 142(10) 2_856 2_856
N17 C26 N16 44(8) 2_856 2_856
N18 C26 N16 82(7) 2_856 2_856
N13 C26 N16 56.9(10) . 2_856
N15 C26 N16 52.5(9) . 2_856
C36 C26 C35 123(10) 2_856 2_856
N17 C26 C35 83(9) 2_856 2_856
N18 C26 C35 42(5) 2_856 2_856
N13 C26 C35 70(5) . 2_856
N15 C26 C35 48(5) . 2_856
N16 C26 C35 40(3) 2_856 2_856
C36 C26 H26A 35.7 2_856 .
N17 C26 H26A 126.0 2_856 .
N18 C26 H26A 106.8 2_856 .
N13 C26 H26A 126.0 . .
N15 C26 H26A 126.0 . .
N16 C26 H26A 169.1 2_856 .
C35 C26 H26A 149.1 2_856 .
C31 C29 C33 80(4) 2_856 2_856
C31 C29 C32 88(5) 2_856 .
C33 C29 C32 122(2) 2_856 .
C31 C29 C28 117(5) 2_856 .
C33 C29 C28 37(2) 2_856 .
C32 C29 C28 120.0 . .
C31 C29 C30 58(3) 2_856 2_856
C33 C29 C30 111(3) 2_856 2_856
C32 C29 C30 31(2) . 2_856
C28 C29 C30 131(2) . 2_856
C31 C29 H29A 64.3 2_856 .
C33 C29 H29A 105.6 2_856 .
C32 C29 H29A 119.7 . .
C28 C29 H29A 120.3 . .
C30 C29 H29A 101.4 2_856 .
C33 C28 C32 79(3) 2_856 2_856
C33 C28 C29 63(4) 2_856 .
C32 C28 C29 104(2) 2_856 .
C33 C28 C30 115(4) 2_856 .
C32 C28 C30 36(2) 2_856 .
C29 C28 C30 120.0 . .
C33 C28 C27 119(3) 2_856 .
C32 C28 C27 113(3) 2_856 .
C29 C28 C27 142.9(17) . .
C30 C28 C27 93.5(16) . .
C33 C28 C31 40(3) 2_856 2_856
C32 C28 C31 95(2) 2_856 2_856
C29 C28 C31 23(2) . 2_856
C30 C28 C31 123.2(19) . 2_856
C27 C28 C31 142.1(18) . 2_856
C33 C28 C34 45(3) 2_856 2_856
C32 C28 C34 107(2) 2_856 2_856
C29 C28 C34 89(2) . 2_856
C30 C28 C34 134(2) . 2_856
C27 C28 C34 76.1(18) . 2_856
C31 C28 C34 71.5(17) 2_856 2_856
C32 C30 C31 88(3) 2_856 .
C32 C30 C28 65(3) 2_856 .
C31 C30 C28 120.0 . .
C32 C30 C29 58(3) 2_856 2_856
C31 C30 C29 30.7(11) . 2_856
C28 C30 C29 101.9(14) . 2_856
C32 C30 C33 41(2) 2_856 2_856
C31 C30 C33 110.6(16) . 2_856
C28 C30 C33 23.5(17) . 2_856
C29 C30 C33 85.1(17) 2_856 2_856
C32 C30 H30A 117.0 2_856 .
C31 C30 H30A 120.0 . .
C28 C30 H30A 120.0 . .
C29 C30 H30A 130.9 2_856 .
C33 C30 H30A 124.4 2_856 .
C29 C31 C33 63(3) 2_856 .
C29 C31 C30 92(3) 2_856 .
C33 C31 C30 120.0 . .
C29 C31 C32 60(2) 2_856 2_856
C33 C31 C32 101.3(17) . 2_856
C30 C31 C32 31.6(17) . 2_856
C29 C31 C28 40(2) 2_856 2_856
C33 C31 C28 22.9(19) . 2_856
C30 C31 C28 112.0(17) . 2_856
C32 C31 C28 85.6(19) 2_856 2_856
C29 C31 H31A 115.1 2_856 .
C33 C31 H31A 120.0 . .
C30 C31 H31A 120.0 . .
C32 C31 H31A 131.0 2_856 .
C28 C31 H31A 123.2 2_856 .
C28 C33 C29 80(4) 2_856 2_856
C28 C33 C31 117(4) 2_856 .
C29 C33 C31 36.6(13) 2_856 .
C28 C33 C32 65(4) 2_856 .
C29 C33 C32 105.6(17) 2_856 .
C31 C33 C32 120.0 . .
C28 C33 C34 111(4) 2_856 .
C29 C33 C34 121(4) 2_856 .
C31 C33 C34 104(3) . .
C32 C33 C34 132(3) . .
C28 C33 C30 41(3) 2_856 2_856
C29 C33 C30 97(3) 2_856 2_856
C31 C33 C30 124(2) . 2_856
C32 C33 C30 24(2) . 2_856
C34 C33 C30 131(3) . 2_856
C30 C32 C28 79(4) 2_856 2_856
C30 C32 C29 92(5) 2_856 .
C28 C32 C29 124(3) 2_856 .
C30 C32 C33 115(5) 2_856 .
C28 C32 C33 36(3) 2_856 .
C29 C32 C33 120.0 . .
C30 C32 C31 60(3) 2_856 2_856
C28 C32 C31 113(4) 2_856 2_856
C29 C32 C31 32(2) . 2_856
C33 C32 C31 131(2) . 2_856
C30 C32 H32A 63.0 2_856 .
C28 C32 H32A 104.2 2_856 .
C29 C32 H32A 120.0 . .
C33 C32 H32A 120.0 . .
C31 C32 H32A 101.3 2_856 .
N14 N16 C25 118(10) 2_856 2_856
N14 N16 C35 49(10) 2_856 .
C25 N16 C35 81(10) 2_856 .
N14 N16 N17 121(10) 2_856 .
C25 N16 N17 105(10) 2_856 .
C35 N16 N17 108.0 . .
N14 N16 C34 103(10) 2_856 .
C25 N16 C34 82(10) 2_856 .
C35 N16 C34 129(3) . .
N17 N16 C34 123(3) . .
N14 N16 N15 60(10) 2_856 2_856
C25 N16 N15 128(10) 2_856 2_856
C35 N16 N15 61(6) . 2_856
N17 N16 N15 61(6) . 2_856
C34 N16 N15 149(6) . 2_856
N14 N16 N13 129(10) 2_856 2_856
C25 N16 N13 54(10) 2_856 2_856
C35 N16 N13 83.2(13) . 2_856
N17 N16 N13 53.7(15) . 2_856
C34 N16 N13 122(3) . 2_856
N15 N16 N13 86(6) 2_856 2_856
N14 N16 C26 100(10) 2_856 2_856
C25 N16 C26 95(9) 2_856 2_856
C35 N16 C26 73(6) . 2_856
N17 N16 C26 36(6) . 2_856
C34 N16 C26 156(6) . 2_856
N15 N16 C26 44(4) 2_856 2_856
N13 N16 C26 43(6) 2_856 2_856
C26 N17 N16 101(10) 2_856 .
C26 N17 C36 11(10) 2_856 .
N16 N17 C36 108.0 . .
C26 N17 N13 63(10) 2_856 2_856
N16 N17 N13 74.0(19) . 2_856
C36 N17 N13 74.1(19) . 2_856
C26 N17 N15 60(8) 2_856 2_856
N16 N17 N15 66(7) . 2_856
C36 N17 N15 58(5) . 2_856
N13 N17 N15 98(7) 2_856 2_856
C26 N17 C25 93(10) 2_856 2_856
N16 N17 C25 27(4) . 2_856
C36 N17 C25 104(5) . 2_856
N13 N17 C25 48(4) 2_856 2_856
N15 N17 C25 83(8) 2_856 2_856
C26 N17 N14 91(10) 2_856 2_856
N16 N17 N14 20(5) . 2_856
C36 N17 N14 95(4) . 2_856
N13 N17 N14 84(5) 2_856 2_856
N15 N17 N14 46(5) 2_856 2_856
C25 N17 N14 44(4) 2_856 2_856
C26 C36 N17 45(10) 2_856 .
C26 C36 N18 78(10) 2_856 .
N17 C36 N18 108.0 . .
C26 C36 N15 76(10) 2_856 2_856
N17 C36 N15 66(7) . 2_856
N18 C36 N15 60(7) . 2_856
C26 C36 N13 15(10) 2_856 2_856
N17 C36 N13 53.6(12) . 2_856
N18 C36 N13 83.1(13) . 2_856
N15 C36 N13 91(7) 2_856 2_856
C26 C36 H36A 141.3 2_856 .
N17 C36 H36A 126.0 . .
N18 C36 H36A 126.0 . .
N15 C36 H36A 140.3 2_856 .
N13 C36 H36A 127.3 2_856 .
C26 N18 C35 97(7) 2_856 .
C26 N18 C36 14(9) 2_856 .
C35 N18 C36 108.0 . .
C26 N18 N15 60(7) 2_856 2_856
C35 N18 N15 66(7) . 2_856
C36 N18 N15 61(7) . 2_856
C26 N18 Cu2 128(6) 2_856 1_565
C35 N18 Cu2 134.4(16) . 1_565
C36 N18 Cu2 117.5(16) . 1_565
N15 N18 Cu2 142(8) 2_856 1_565
N14 C35 N18 118(9) 2_856 .
N14 C35 N16 31(9) 2_856 .
N18 C35 N16 108.0 . .
N14 C35 N15 62(9) 2_856 2_856
N18 C35 N15 58(5) . 2_856
N16 C35 N15 66(6) . 2_856
N14 C35 C25 62(9) 2_856 2_856
N18 C35 C25 112(6) . 2_856
N16 C35 C25 34(6) . 2_856
N15 C35 C25 94(10) 2_856 2_856
N14 C35 C26 85(10) 2_856 2_856
N18 C35 C26 41(5) . 2_856
N16 C35 C26 67(5) . 2_856
N15 C35 C26 42(5) 2_856 2_856
C25 C35 C26 75(8) 2_856 2_856
N14 C35 H35A 108.8 2_856 .
N18 C35 H35A 126.0 . .
N16 C35 H35A 126.0 . .
N15 C35 H35A 143.1 2_856 .
C25 C35 H35A 112.5 2_856 .
C26 C35 H35A 166.0 2_856 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O11 1.676(9) .
Mo1 O3 1.735(8) .
Mo1 O6 1.937(9) 2_724
Mo1 O7 1.940(10) .
Mo1 O8 2.129(9) .
Mo1 O8 2.376(9) 2_724
Mo1 Mo4 3.207(2) .
Mo1 Mo2 3.207(3) 2_724
Mo2 O1 1.675(10) .
Mo2 O9 1.714(10) .
Mo2 O10 1.904(9) .
Mo2 O6 1.979(9) .
Mo2 O8 2.334(9) 2_724
Mo2 O7 2.351(9) .
Mo2 Mo1 3.207(3) 2_724
Mo3 O2 1.686(10) .
Mo3 O13 1.710(10) .
Mo3 O5 1.909(10) .
Mo3 O10 1.915(9) 2_724
Mo3 O3 2.283(9) 2_724
Mo3 O8 2.452(9) .
Mo4 O12 1.690(10) .
Mo4 O4 1.694(11) .
Mo4 O5 1.901(9) .
Mo4 O7 1.987(8) .
Mo4 O8 2.325(9) .
Mo4 O6 2.360(9) .
Cu1 N4 2.008(12) 2_714
Cu1 N4 2.008(12) .
Cu1 N1 2.023(11) .
Cu1 N1 2.023(11) 2_714
Cu1 O13 2.403(10) .
Cu1 O13 2.403(10) 2_714
O10 Mo3 1.915(9) 2_724
O8 Mo2 2.334(9) 2_724
O8 Mo1 2.376(9) 2_724
O6 Mo1 1.937(9) 2_724
O3 Mo3 2.283(9) 2_724
N1 C2 1.32(2) .
N1 C1 1.392(16) .
N2 C2 1.327(18) .
N2 N3 1.367(15) .
N2 C3 1.449(17) .
N3 C1 1.288(18) .
N4 C8 1.295(18) .
N4 C7 1.38(2) .
N5 C8 1.27(2) .
N5 N6 1.382(19) .
N5 C9 1.455(18) .
N6 C7 1.31(2) .
N7 C13 1.34(3) .
N7 N8 1.37(2) .
N7 Cu2 1.792(15) .
N8 C14 1.42(3) .
N8 C20 1.44(2) .
C1 H1A 0.9300 .
C2 H2A 0.9300 .
C3 C4 1.52(2) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C5 C6 1.36(2) 2_825
C5 C4 1.387(19) .
C5 H5A 0.9300 .
C4 C6 1.34(2) .
C6 C5 1.36(2) 2_825
C6 H6A 0.9300 .
C7 H7A 0.9300 .
C8 H8A 0.9300 .
C9 C10 1.52(2) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C12 1.34(2) 2_715
C10 C11 1.37(2) .
C11 C12 1.42(2) .
C11 H11A 0.9300 .
C12 C10 1.34(2) 2_715
C12 H12A 0.9300 .
C15 C17 1.36(2) .
C15 C16 1.40(2) .
C15 C20 1.54(2) .
C16 C19 1.40(2) .
C16 H16A 0.9300 .
C17 C18 1.36(2) .
C17 H17A 0.9300 .
C18 C21 1.40(2) .
C18 H18A 0.9300 .
C19 C21 1.36(2) .
C19 H19A 0.9300 .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.50(2) .
C22 N10 1.45(2) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
N10 C23 1.326(9) .
N10 N11 1.326(9) .
N11 C24 1.326(9) .
C24 N12 1.326(9) .
C24 H24A 0.9300 .
N12 C23 1.326(9) .
N12 Cu3 1.975(14) .
N12 Cu3 2.092(14) 2_967
C23 H23A 0.9300 .
N9 C13 1.24(3) .
N9 C14 1.34(4) .
N9 Cu3 2.23(3) 2_957
C13 H13A 0.9300 .
C14 H14A 0.9300 .
Cu2 N13 1.990(18) .
Cu2 N18 2.12(19) 1_545
Cu3 Cu3 1.423(14) 2_967
Cu3 N12 2.09(4) 2_967
Cu3 N9 2.23(3) 2_957
C27 N14 1.39(2) .
C27 C28 1.52(3) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C34 C33 1.43(4) .
C34 N16 1.43(5) .
C34 C25 1.56(13) 2_856
C34 N14 1.73(16) 2_856
C34 C28 1.89(5) 2_856
C34 H34A 0.9601 .
C34 H34B 0.9600 .
N13 C26 1.342(17) .
N13 C25 1.343(17) .
N13 N17 1.38(16) 2_856
N13 C36 1.6(2) 2_856
N13 N16 1.65(3) 2_856
C25 N16 0.84(3) 2_856
C25 N14 1.342(17) .
C25 C35 1.48(15) 2_856
C25 C34 1.56(5) 2_856
C25 N17 1.77(18) 2_856
C25 H25A 0.9604 .
N14 N16 0.72(3) 2_856
N14 C35 1.03(13) 2_856
N14 N15 1.343(17) .
N14 C34 1.73(5) 2_856
N14 N17 1.83(15) 2_856
N15 C26 1.343(17) .
N15 N18 1.38(15) 2_856
N15 C36 1.38(16) 2_856
N15 C35 1.48(18) 2_856
N15 N17 1.49(15) 2_856
N15 N16 1.54(4) 2_856
C26 C36 0.3(2) 2_856
C26 N17 1.15(13) 2_856
C26 N18 1.33(17) 2_856
C26 N16 1.93(4) 2_856
C26 C35 2.00(17) 2_856
C26 H26A 0.9603 .
C29 C31 0.83(5) 2_856
C29 C33 1.24(5) 2_856
C29 C32 1.368(8) .
C29 C28 1.368(8) .
C29 C30 1.62(6) 2_856
C29 H29A 0.9601 .
C28 C33 0.83(5) 2_856
C28 C32 1.26(4) 2_856
C28 C30 1.368(8) .
C28 C31 1.89(5) 2_856
C28 C34 1.89(4) 2_856
C30 C32 0.83(5) 2_856
C30 C31 1.368(8) .
C30 C29 1.62(4) 2_856
C30 C33 1.87(4) 2_856
C30 H30A 0.9552 .
C31 C29 0.83(2) 2_856
C31 C33 1.368(8) .
C31 C32 1.58(4) 2_856
C31 C28 1.89(5) 2_856
C31 H31A 0.9551 .
C33 C28 0.83(5) 2_856
C33 C29 1.24(4) 2_856
C33 C32 1.368(8) .
C33 C30 1.87(6) 2_856
C32 C30 0.83(6) 2_856
C32 C28 1.26(6) 2_856
C32 C31 1.58(6) 2_856
C32 H32A 0.9552 .
N16 N14 0.72(16) 2_856
N16 C25 0.84(16) 2_856
N16 C35 1.356(18) .
N16 N17 1.356(18) .
N16 N15 1.54(17) 2_856
N16 N13 1.65(3) 2_856
N16 C26 1.93(16) 2_856
N17 C26 1.15(16) 2_856
N17 C36 1.356(18) .
N17 N13 1.38(3) 2_856
N17 N15 1.49(18) 2_856
N17 C25 1.77(18) 2_856
N17 N14 1.83(16) 2_856
C36 C26 0.3(2) 2_856
C36 N18 1.356(18) .
C36 N15 1.38(14) 2_856
C36 N13 1.65(4) 2_856
C36 H36A 0.9528 .
N18 C26 1.3(2) 2_856
N18 C35 1.355(18) .
N18 N15 1.38(13) 2_856
N18 Cu2 2.12(2) 1_565
C35 N14 1.03(12) 2_856
C35 N15 1.48(19) 2_856
C35 C25 1.48(18) 2_856
C35 C26 2.00(19) 2_856
C35 H35A 0.9529 .
