#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:37:28 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180346 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/15/7201581.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_7201581
loop_
_publ_author_name
'Plater, M. John'
'Gelbrich, Thomas'
'Hursthouse, Michael B.'
'De Silva, Ben M.'
_publ_section_title
;
 Interpenetrating three-dimensional coordination networks with a rare
 4-connected (65.8) topology and unusual geometrical features
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              125
_journal_paper_doi               10.1039/b711047b
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C68 H90 Cu2 N12 O13'
_chemical_formula_weight         1410.60
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 90.961(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.1288(6)
_cell_length_b                   21.0031(14)
_cell_length_c                   16.3702(10)
_cell_measurement_temperature    150(2)
_cell_volume                     3482.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0826
_diffrn_reflns_av_sigmaI/netI    0.1083
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22231
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  0.8758
_exptl_absorpt_correction_T_min  0.7058
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         10295
_refine_ls_number_restraints     1704
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.1517
_refine_ls_R_factor_gt           0.0972
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0015P)²+9.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.1855
_reflns_number_gt                6671
_reflns_number_total             10295
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b711047b.txt
_cod_data_source_block           '__[Cu2(bp_hep)4(NO3)3](NO3)(H2O)___4'
_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_sg_symbol_H-M      P2(1)
_cod_database_code               7201581
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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 0.74272(17) 0.56176(8) 0.87743(11) 0.0605(5) Uani 1 1 d . . .
Cu2 Cu 0.21591(16) 1.12568(8) 1.62047(12) 0.0652(5) Uani 1 1 d . . .
N1 N 0.4872(13) 0.5112(6) 0.9765(9) 0.073(3) Uani 1 1 d U . .
O1 O 0.4178(13) 0.4692(6) 0.9480(8) 0.115(4) Uani 1 1 d U . .
O2 O 0.4343(11) 0.5418(5) 1.0372(8) 0.100(4) Uani 1 1 d U . .
O3 O 0.5999(9) 0.5162(4) 0.9659(7) 0.075(3) Uani 1 1 d U . .
N2 N -0.0122(6) 1.0863(3) 1.4732(4) 0.104(4) Uani 1 1 d GU . .
O4 O 0.0461(8) 1.0713(4) 1.5378(5) 0.075(3) Uani 1 1 d GU . .
O5 O 0.0159(8) 1.0605(5) 1.4089(5) 0.098(3) Uani 1 1 d GU . .
O6 O -0.0956(10) 1.1297(5) 1.4757(7) 0.124(4) Uani 1 1 d GU . .
N3 N 0.4518(8) 1.2113(3) 1.7384(4) 0.103(4) Uani 1 1 d GU . .
O7 O 0.5497(10) 1.1798(6) 1.7180(9) 0.164(5) Uani 1 1 d GU . .
O8 O 0.4655(10) 1.2604(4) 1.7777(6) 0.094(3) Uani 1 1 d GU . .
O9 O 0.3403(9) 1.1901(4) 1.7205(6) 0.094(4) Uani 1 1 d GU . .
N4 N 0.9957(9) 0.7890(4) 0.7681(5) 0.099(4) Uani 1 1 d GDU . .
O11 O 0.9676(15) 0.8414(5) 0.7406(9) 0.103(4) Uani 0.70 1 d PGU A 1
O12 O 0.9449(15) 0.7402(5) 0.7382(8) 0.091(4) Uani 0.70 1 d PGU A 1
O13 O 1.0792(13) 0.7825(7) 0.8240(8) 0.110(5) Uani 0.70 1 d PGU A 1
O11' O 1.068(2) 0.7855(15) 0.7067(12) 0.094(6) Uiso 0.30 1 d PGDU A 2
O12' O 0.8739(12) 0.7811(19) 0.7553(17) 0.110(7) Uiso 0.30 1 d PGDU A 2
O13' O 1.030(3) 0.8280(17) 0.8223(15) 0.105(7) Uiso 0.30 1 d PGDU A 2
O14 O 1.0146(18) 0.6193(6) 0.7556(7) 0.153(6) Uani 1 1 d U . .
N11 N 0.7645(8) 0.6409(2) 0.9469(4) 0.058(2) Uani 1 1 d GDU . .
C101 C 0.8440(9) 0.6895(3) 0.9178(4) 0.072(3) Uani 1 1 d GDU . .
H101 H 0.8923 0.6835 0.8692 0.086 Uiso 1 1 calc R . .
C102 C 0.8529(8) 0.7469(3) 0.9598(4) 0.072(3) Uani 1 1 d GDU . .
H102 H 0.9073 0.7801 0.9399 0.086 Uiso 1 1 calc R . .
C103 C 0.7823(7) 0.7557(2) 1.0310(3) 0.069(3) Uani 1 1 d GDU . .
C104 C 0.7027(8) 0.7071(3) 1.0602(4) 0.073(3) Uani 1 1 d GDU . .
H104 H 0.6544 0.7131 1.1088 0.088 Uiso 1 1 calc R . .
C105 C 0.6938(8) 0.6497(3) 1.0181(5) 0.064(3) Uani 1 1 d GDU . .
H105 H 0.6394 0.6165 1.0380 0.077 Uiso 1 1 calc R . .
C106 C 0.7774(11) 0.8198(3) 1.0750(5) 0.080(3) Uani 1 1 d GDU . .
H10A H 0.8058 0.8539 1.0375 0.096 Uiso 1 1 calc R . .
H10B H 0.6856 0.8289 1.0913 0.096 Uiso 1 1 calc R . .
C107 C 0.8660(13) 0.8192(4) 1.1495(6) 0.072(3) Uani 1 1 d DU . .
H10C H 0.9554 0.8055 1.1334 0.086 Uiso 1 1 calc R . .
H10D H 0.8322 0.7874 1.1886 0.086 Uiso 1 1 calc R . .
C108 C 0.8763(11) 0.8833(5) 1.1920(8) 0.073(3) Uani 1 1 d DU . .
H10E H 0.9428 0.8799 1.2369 0.088 Uiso 1 1 calc R . .
H10F H 0.9090 0.9150 1.1525 0.088 Uiso 1 1 calc R . .
C109 C 0.7487(11) 0.9076(4) 1.2271(7) 0.063(3) Uani 1 1 d DU . .
H10G H 0.6859 0.9165 1.1815 0.076 Uiso 1 1 calc R . .
H10H H 0.7098 0.8736 1.2611 0.076 Uiso 1 1 calc R . .
C110 C 0.7642(11) 0.9668(4) 1.2782(7) 0.060(3) Uani 1 1 d DU . .
H11A H 0.7878 1.0025 1.2418 0.072 Uiso 1 1 calc R . .
H11B H 0.8391 0.9604 1.3170 0.072 Uiso 1 1 calc R . .
C111 C 0.6445(11) 0.9860(5) 1.3263(7) 0.060(3) Uani 1 1 d DU . .
H11C H 0.5732 0.9989 1.2877 0.072 Uiso 1 1 calc R . .
H11D H 0.6129 0.9487 1.3572 0.072 Uiso 1 1 calc R . .
N12 N 0.3547(6) 1.1034(4) 1.5367(5) 0.070(3) Uani 1 1 d GDU . .
C116 C 0.4767(7) 1.1337(4) 1.5399(5) 0.073(3) Uani 1 1 d GDU . .
H116 H 0.4912 1.1681 1.5767 0.088 Uiso 1 1 calc R . .
C117 C 0.5775(6) 1.1136(4) 1.4894(5) 0.071(3) Uani 1 1 d GDU . .
H117 H 0.6609 1.1343 1.4917 0.085 Uiso 1 1 calc R . .
C113 C 0.5563(6) 1.0633(4) 1.4357(5) 0.061(3) Uani 1 1 d GDU . .
C114 C 0.4343(7) 1.0330(4) 1.4325(5) 0.070(3) Uani 1 1 d GDU . .
H114 H 0.4198 0.9986 1.3957 0.084 Uiso 1 1 calc R . .
C115 C 0.3335(6) 1.0531(4) 1.4830(5) 0.067(3) Uani 1 1 d GDU . .
H115 H 0.2501 1.0324 1.4807 0.080 Uiso 1 1 calc R . .
C112 C 0.6707(9) 1.0399(5) 1.3852(7) 0.062(3) Uani 1 1 d DU . .
H11E H 0.7046 1.0764 1.3537 0.074 Uiso 1 1 calc R . .
H11F H 0.7422 1.0263 1.4234 0.074 Uiso 1 1 calc R . .
N21 N 0.8881(7) 0.5190(4) 0.9410(5) 0.067(3) Uani 1 1 d GDU . .
C201 C 0.8586(7) 0.4682(4) 0.9920(6) 0.088(4) Uani 1 1 d GDU . .
H201 H 0.7712 0.4519 0.9933 0.105 Uiso 1 1 calc R . .
C202 C 0.9570(9) 0.4414(4) 1.0412(5) 0.091(4) Uani 1 1 d GDU . .
H202 H 0.9369 0.4067 1.0761 0.109 Uiso 1 1 calc R . .
C203 C 1.0849(8) 0.4653(4) 1.0393(5) 0.069(3) Uani 1 1 d GDU . .
C204 C 1.1144(7) 0.5161(4) 0.9882(6) 0.067(3) Uani 1 1 d GDU . .
H204 H 1.2018 0.5324 0.9869 0.080 Uiso 1 1 calc R . .
C205 C 1.0160(8) 0.5429(4) 0.9391(5) 0.072(3) Uani 1 1 d GDU . .
H205 H 1.0361 0.5776 0.9042 0.086 Uiso 1 1 calc R . .
C206 C 1.1855(11) 0.4405(5) 1.1015(6) 0.076(3) Uani 1 1 d DU . .
H20A H 1.1662 0.3954 1.1143 0.091 Uiso 1 1 calc R . .
H20B H 1.2752 0.4428 1.0786 0.091 Uiso 1 1 calc R . .
C207 C 1.1798(16) 0.4796(6) 1.1779(6) 0.089(4) Uani 1 1 d DU . .
H20C H 1.0868 0.4825 1.1952 0.107 Uiso 1 1 calc R . .
H20D H 1.2104 0.5233 1.1656 0.107 Uiso 1 1 calc R . .
C208 C 1.2623(15) 0.4532(6) 1.2478(6) 0.111(4) Uani 1 1 d DU . .
H20E H 1.3564 0.4522 1.2324 0.133 Uiso 1 1 calc R . .
H20F H 1.2342 0.4092 1.2600 0.133 Uiso 1 1 calc R . .
C209 C 1.2457(19) 0.4948(6) 1.3227(7) 0.119(4) Uani 1 1 d DU . .
H20G H 1.2667 0.5394 1.3079 0.143 Uiso 1 1 calc R . .
H20H H 1.1520 0.4935 1.3388 0.143 Uiso 1 1 calc R . .
C210 C 1.3300(17) 0.4761(6) 1.3949(8) 0.136(4) Uani 1 1 d DU . .
H21A H 1.3177 0.5075 1.4392 0.163 Uiso 1 1 calc R . .
H21B H 1.4240 0.4774 1.3792 0.163 Uiso 1 1 calc R . .
C211 C 1.2989(16) 0.4106(6) 1.4269(11) 0.135(4) Uani 1 1 d DU . .
H21C H 1.3562 0.4032 1.4756 0.162 Uiso 1 1 calc R . .
H21D H 1.3254 0.3795 1.3849 0.162 Uiso 1 1 calc R . .
N22 N 1.1790(8) 0.2109(3) 1.5637(5) 0.067(3) Uani 1 1 d GDU . .
C216 C 1.1647(9) 0.2159(3) 1.4794(5) 0.076(3) Uani 1 1 d GDU . .
H216 H 1.1661 0.1787 1.4464 0.092 Uiso 1 1 calc R . .
C217 C 1.1485(11) 0.2754(4) 1.4433(4) 0.085(3) Uani 1 1 d GDU . .
H217 H 1.1388 0.2788 1.3857 0.102 Uiso 1 1 calc R . .
C213 C 1.1464(10) 0.3298(3) 1.4916(5) 0.093(3) Uani 1 1 d GDU . .
C214 C 1.1606(10) 0.3247(3) 1.5760(5) 0.085(3) Uani 1 1 d GDU . .
H214 H 1.1592 0.3619 1.6090 0.102 Uiso 1 1 calc R . .
C215 C 1.1769(9) 0.2653(4) 1.6120(4) 0.071(3) Uani 1 1 d GDU . .
H215 H 1.1866 0.2618 1.6697 0.085 Uiso 1 1 calc R . .
C212 C 1.1592(16) 0.3952(5) 1.4504(10) 0.124(4) Uani 1 1 d DU . .
H21E H 1.1021 0.3961 1.4007 0.148 Uiso 1 1 calc R . .
H21F H 1.1273 0.4284 1.4881 0.148 Uiso 1 1 calc R . .
N31 N 0.6165(10) 0.6124(4) 0.8088(6) 0.088(3) Uani 1 1 d GDU . .
C301 C 0.4837(11) 0.6084(4) 0.8282(5) 0.096(4) Uani 1 1 d GDU . .
H301 H 0.4561 0.5806 0.8703 0.115 Uiso 1 1 calc R . .
C302 C 0.3912(9) 0.6452(5) 0.7859(6) 0.095(4) Uani 1 1 d GDU . .
H302 H 0.3004 0.6425 0.7991 0.114 Uiso 1 1 calc R . .
C303 C 0.4315(10) 0.6860(4) 0.7242(6) 0.101(3) Uani 1 1 d GDU . .
C304 C 0.5643(11) 0.6900(5) 0.7049(6) 0.113(4) Uani 1 1 d GDU . .
H304 H 0.5919 0.7178 0.6627 0.136 Uiso 1 1 calc R . .
C305 C 0.6568(9) 0.6532(5) 0.7471(7) 0.109(4) Uani 1 1 d GDU . .
H305 H 0.7476 0.6559 0.7339 0.130 Uiso 1 1 calc R . .
C306 C 0.3234(12) 0.7198(6) 0.6755(9) 0.107(4) Uani 1 1 d DU . .
H30A H 0.2779 0.6886 0.6395 0.128 Uiso 1 1 calc R . .
H30B H 0.2575 0.7371 0.7136 0.128 Uiso 1 1 calc R . .
C307 C 0.3758(13) 0.7731(6) 0.6242(10) 0.109(4) Uani 1 1 d DU . .
H30C H 0.4325 0.7553 0.5811 0.131 Uiso 1 1 calc R . .
H30D H 0.4309 0.8016 0.6589 0.131 Uiso 1 1 calc R . .
C308 C 0.2645(13) 0.8114(6) 0.5847(9) 0.119(4) Uani 1 1 d DU . .
H30E H 0.2067 0.7822 0.5528 0.142 Uiso 1 1 calc R . .
H30F H 0.2107 0.8307 0.6281 0.142 Uiso 1 1 calc R . .
C309 C 0.3125(17) 0.8629(5) 0.5294(9) 0.116(4) Uani 1 1 d DU . .
H30G H 0.3652 0.8932 0.5629 0.139 Uiso 1 1 calc R . .
H30H H 0.2345 0.8863 0.5080 0.139 Uiso 1 1 calc R . .
C310 C 0.3941(14) 0.8432(7) 0.4582(8) 0.118(4) Uani 1 1 d DU . .
H31A H 0.4753 0.8226 0.4798 0.142 Uiso 1 1 calc R . .
H31B H 0.4216 0.8823 0.4292 0.142 Uiso 1 1 calc R . .
C311 C 0.3315(15) 0.7991(6) 0.3966(9) 0.128(4) Uani 1 1 d DU . .
H31C H 0.3097 0.7587 0.4245 0.153 Uiso 1 1 calc R . .
H31D H 0.3976 0.7891 0.3545 0.153 Uiso 1 1 calc R . .
N32 N 0.2613(9) 0.9881(3) 0.2014(5) 0.062(3) Uani 1 1 d GDU . .
C316 C 0.1767(9) 0.9904(3) 0.2673(5) 0.074(3) Uani 1 1 d GDU . .
H316 H 0.1293 1.0283 0.2785 0.089 Uiso 1 1 calc R . .
C317 C 0.1617(9) 0.9373(4) 0.3169(5) 0.078(3) Uani 1 1 d GDU . .
H317 H 0.1039 0.9389 0.3619 0.094 Uiso 1 1 calc R . .
C313 C 0.2312(10) 0.8818(3) 0.3005(5) 0.077(3) Uani 1 1 d GDU . .
C314 C 0.3157(9) 0.8794(3) 0.2345(6) 0.073(3) Uani 1 1 d GDU . .
H314 H 0.3632 0.8415 0.2233 0.088 Uiso 1 1 calc R . .
C315 C 0.3308(9) 0.9326(3) 0.1850(5) 0.072(3) Uani 1 1 d GDU . .
H315 H 0.3886 0.9310 0.1399 0.086 Uiso 1 1 calc R . .
C312 C 0.2082(12) 0.8235(5) 0.3540(8) 0.099(4) Uani 1 1 d DU . .
H31E H 0.1423 0.8344 0.3957 0.118 Uiso 1 1 calc R . .
H31F H 0.1704 0.7890 0.3196 0.118 Uiso 1 1 calc R . .
N41 N 0.2616(10) 1.0473(3) 1.6804(5) 0.083(3) Uani 1 1 d GDU . .
C401 C 0.3740(9) 1.0440(3) 1.7301(6) 0.088(4) Uani 1 1 d GDU . .
H401 H 0.4375 1.0773 1.7290 0.106 Uiso 1 1 calc R . .
C402 C 0.3934(9) 0.9921(5) 1.7815(6) 0.102(4) Uani 1 1 d GDU . .
H402 H 0.4702 0.9898 1.8155 0.122 Uiso 1 1 calc R . .
C403 C 0.3005(11) 0.9434(4) 1.7832(7) 0.111(4) Uani 1 1 d GDU . .
C404 C 0.1882(8) 0.9467(3) 1.7335(6) 0.103(4) Uani 1 1 d GDU . .
H404 H 0.1247 0.9134 1.7346 0.124 Uiso 1 1 calc R . .
C405 C 0.1687(8) 0.9986(4) 1.6820(5) 0.085(4) Uani 1 1 d GDU . .
H405 H 0.0919 1.0009 1.6480 0.103 Uiso 1 1 calc R . .
C406 C 0.3161(16) 0.8827(6) 1.8321(11) 0.136(4) Uani 1 1 d DU . .
H40A H 0.2458 0.8818 1.8734 0.163 Uiso 1 1 calc R . .
H40B H 0.3003 0.8464 1.7947 0.163 Uiso 1 1 calc R . .
C407 C 0.4449(14) 0.8722(7) 1.8751(11) 0.134(4) Uani 1 1 d DU . .
H40C H 0.4588 0.9066 1.9156 0.160 Uiso 1 1 calc R . .
H40D H 0.5164 0.8752 1.8348 0.160 Uiso 1 1 calc R . .
C408 C 0.4561(14) 0.8086(6) 1.9187(10) 0.120(4) Uani 1 1 d DU . .
H40E H 0.4565 0.7740 1.8777 0.144 Uiso 1 1 calc R . .
H40F H 0.5409 0.8070 1.9496 0.144 Uiso 1 1 calc R . .
C409 C 0.3441(17) 0.7978(6) 1.9767(10) 0.120(4) Uani 1 1 d DU . .
H40G H 0.3431 0.8335 2.0162 0.144 Uiso 1 1 calc R . .
H40H H 0.2601 0.7994 1.9450 0.144 Uiso 1 1 calc R . .
C410 C 0.3475(15) 0.7367(6) 2.0239(10) 0.112(4) Uani 1 1 d DU . .
H41A H 0.4311 0.7352 2.0561 0.134 Uiso 1 1 calc R . .
H41B H 0.3492 0.7010 1.9845 0.134 Uiso 1 1 calc R . .
C411 C 0.2346(15) 0.7262(5) 2.0812(9) 0.101(4) Uani 1 1 d DU . .
H41C H 0.1505 0.7296 2.0498 0.121 Uiso 1 1 calc R . .
H41D H 0.2357 0.7604 2.1228 0.121 Uiso 1 1 calc R . .
N42 N -0.0726(7) 0.6415(3) 2.2975(5) 0.060(3) Uani 1 1 d GDU . .
C416 C -0.0988(6) 0.6353(3) 2.2142(5) 0.066(3) Uani 1 1 d GDU . .
H416 H -0.1861 0.6266 2.1952 0.079 Uiso 1 1 calc R . .
C417 C 0.0026(8) 0.6421(4) 2.1587(4) 0.075(3) Uani 1 1 d GDU . .
H417 H -0.0153 0.6379 2.1018 0.090 Uiso 1 1 calc R . .
C413 C 0.1303(7) 0.6549(4) 2.1865(5) 0.077(3) Uani 1 1 d GDU . .
C414 C 0.1565(6) 0.6611(3) 2.2698(6) 0.074(3) Uani 1 1 d GDU . .
H414 H 0.2437 0.6698 2.2887 0.088 Uiso 1 1 calc R . .
C415 C 0.0550(8) 0.6543(3) 2.3252(4) 0.067(3) Uani 1 1 d GDU . .
H415 H 0.0729 0.6585 2.3821 0.081 Uiso 1 1 calc R . .
C412 C 0.2382(11) 0.6625(5) 2.1242(8) 0.094(3) Uani 1 1 d DU . .
H41E H 0.3251 0.6574 2.1521 0.113 Uiso 1 1 calc R . .
H41F H 0.2294 0.6282 2.0830 0.113 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'
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
N31 Cu1 N21 172.3(4) . . ?
N31 Cu1 N32 92.5(4) . 2_646 ?
N21 Cu1 N32 89.7(4) . 2_646 ?
N31 Cu1 N11 86.6(4) . . ?
N21 Cu1 N11 90.3(3) . . ?
N32 Cu1 N11 172.5(3) 2_646 . ?
N31 Cu1 O3 100.1(4) . . ?
N21 Cu1 O3 87.2(4) . . ?
N32 Cu1 O3 94.5(3) 2_646 . ?
N11 Cu1 O3 93.0(3) . . ?
N41 Cu2 N42 88.4(3) . 2_559 ?
N41 Cu2 N12 89.1(4) . . ?
N42 Cu2 N12 175.9(3) 2_559 . ?
N41 Cu2 N22 175.5(4) . 1_465 ?
N42 Cu2 N22 91.7(3) 2_559 1_465 ?
N12 Cu2 N22 91.0(4) . 1_465 ?
O3 N1 O1 124.8(15) . . ?
O3 N1 O2 119.1(13) . . ?
O1 N1 O2 114.1(13) . . ?
N1 O3 Cu1 140.3(11) . . ?
O5 N2 O4 120.4 . . ?
O5 N2 O6 121.4 . . ?
O4 N2 O6 118.1 . . ?
O8 N3 O7 120.4 . . ?
O8 N3 O9 121.4 . . ?
O7 N3 O9 118.1 . . ?
O11 N4 O12 120.4 . . ?
O11 N4 O13 121.4 . . ?
O12 N4 O13 118.1 . . ?
O11 N4 O13' 74.4(18) . . ?
O12 N4 O13' 157.8(17) . . ?
O13 N4 O13' 51.0(17) . . ?
O11 N4 O11' 84.0(17) . . ?
O12 N4 O11' 83.2(14) . . ?
O13 N4 O11' 100.5(15) . . ?
O13' N4 O11' 116.4(7) . . ?
O11 N4 O12' 80.5(19) . . ?
O12 N4 O12' 55.2(15) . . ?
O13 N4 O12' 139.5(17) . . ?
O13' N4 O12' 117.7(7) . . ?
O11' N4 O12' 116.4(7) . . ?
C101 N11 C105 120.0 . . ?
C101 N11 Cu1 117.9(4) . . ?
C105 N11 Cu1 121.8(4) . . ?
N11 C101 C102 120.0 . . ?
N11 C101 H101 120.0 . . ?
C102 C101 H101 120.0 . . ?
C103 C102 C101 120.0 . . ?
C103 C102 H102 120.0 . . ?
C101 C102 H102 120.0 . . ?
C102 C103 C104 120.0 . . ?
C102 C103 C106 122.2 . . ?
C104 C103 C106 117.5 . . ?
C105 C104 C103 120.0 . . ?
C105 C104 H104 120.0 . . ?
C103 C104 H104 120.0 . . ?
C104 C105 N11 120.0 . . ?
C104 C105 H105 120.0 . . ?
N11 C105 H105 120.0 . . ?
C107 C106 C103 110.6(4) . . ?
C107 C106 H10A 109.5 . . ?
C103 C106 H10A 109.5 . . ?
C107 C106 H10B 109.5 . . ?
C103 C106 H10B 109.5 . . ?
H10A C106 H10B 108.1 . . ?
C106 C107 C108 113.6(7) . . ?
C106 C107 H10C 108.8 . . ?
C108 C107 H10C 108.8 . . ?
C106 C107 H10D 108.8 . . ?
C108 C107 H10D 108.8 . . ?
H10C C107 H10D 107.7 . . ?
C109 C108 C107 114.9(8) . . ?
C109 C108 H10E 108.5 . . ?
C107 C108 H10E 108.5 . . ?
C109 C108 H10F 108.5 . . ?
C107 C108 H10F 108.5 . . ?
H10E C108 H10F 107.5 . . ?
C110 C109 C108 114.1(7) . . ?
C110 C109 H10G 108.7 . . ?
C108 C109 H10G 108.7 . . ?
C110 C109 H10H 108.7 . . ?
C108 C109 H10H 108.7 . . ?
H10G C109 H10H 107.6 . . ?
C109 C110 C111 115.7(7) . . ?
C109 C110 H11A 108.4 . . ?
C111 C110 H11A 108.4 . . ?
C109 C110 H11B 108.4 . . ?
C111 C110 H11B 108.4 . . ?
H11A C110 H11B 107.4 . . ?
C112 C111 C110 113.6(7) . . ?
C112 C111 H11C 108.8 . . ?
C110 C111 H11C 108.8 . . ?
C112 C111 H11D 108.8 . . ?
C110 C111 H11D 108.8 . . ?
H11C C111 H11D 107.7 . . ?
C116 N12 C115 120.0 . . ?
C116 N12 Cu2 119.5(4) . . ?
C115 N12 Cu2 120.0(4) . . ?
C117 C116 N12 120.0 . . ?
C117 C116 H116 120.0 . . ?
N12 C116 H116 120.0 . . ?
C113 C117 C116 120.0 . . ?
C113 C117 H117 120.0 . . ?
C116 C117 H117 120.0 . . ?
C114 C113 C117 120.0 . . ?
C114 C113 C112 121.2(5) . . ?
C117 C113 C112 118.7(5) . . ?
C115 C114 C113 120.0 . . ?
C115 C114 H114 120.0 . . ?
C113 C114 H114 120.0 . . ?
C114 C115 N12 120.0 . . ?
C114 C115 H115 120.0 . . ?
N12 C115 H115 120.0 . . ?
C111 C112 C113 117.6(6) . . ?
C111 C112 H11E 107.9 . . ?
C113 C112 H11E 107.9 . . ?
C111 C112 H11F 107.9 . . ?
C113 C112 H11F 107.9 . . ?
H11E C112 H11F 107.2 . . ?
C201 N21 C205 120.0 . . ?
C201 N21 Cu1 119.5(5) . . ?
C205 N21 Cu1 120.3(4) . . ?
N21 C201 C202 120.0 . . ?
N21 C201 H201 120.0 . . ?
C202 C201 H201 120.0 . . ?
C201 C202 C203 120.0 . . ?
C201 C202 H202 120.0 . . ?
C203 C202 H202 120.0 . . ?
C204 C203 C202 120.0 . . ?
C204 C203 C206 121.2(6) . . ?
C202 C203 C206 118.4(6) . . ?
C203 C204 C205 120.0 . . ?
C203 C204 H204 120.0 . . ?
C205 C204 H204 120.0 . . ?
C204 C205 N21 120.0 . . ?
C204 C205 H205 120.0 . . ?
N21 C205 H205 120.0 . . ?
C207 C206 C203 109.6(8) . . ?
C207 C206 H20A 109.7 . . ?
C203 C206 H20A 109.7 . . ?
C207 C206 H20B 109.7 . . ?
C203 C206 H20B 109.7 . . ?
H20A C206 H20B 108.2 . . ?
C206 C207 C208 113.7(8) . . ?
C206 C207 H20C 108.8 . . ?
C208 C207 H20C 108.8 . . ?
C206 C207 H20D 108.8 . . ?
C208 C207 H20D 108.8 . . ?
H20C C207 H20D 107.7 . . ?
C207 C208 C209 109.5(8) . . ?
C207 C208 H20E 109.8 . . ?
C209 C208 H20E 109.8 . . ?
C207 C208 H20F 109.8 . . ?
C209 C208 H20F 109.8 . . ?
H20E C208 H20F 108.2 . . ?
C210 C209 C208 114.6(10) . . ?
C210 C209 H20G 108.6 . . ?
C208 C209 H20G 108.6 . . ?
C210 C209 H20H 108.6 . . ?
C208 C209 H20H 108.6 . . ?
H20G C209 H20H 107.6 . . ?
C209 C210 C211 113.2(9) . . ?
C209 C210 H21A 108.9 . . ?
C211 C210 H21A 108.9 . . ?
C209 C210 H21B 108.9 . . ?
C211 C210 H21B 108.9 . . ?
H21A C210 H21B 107.8 . . ?
C210 C211 C212 119.2(10) . . ?
C210 C211 H21C 107.5 . . ?
C212 C211 H21C 107.5 . . ?
C210 C211 H21D 107.5 . . ?
C212 C211 H21D 107.5 . . ?
H21C C211 H21D 107.0 . . ?
C216 N22 C215 120.0 . . ?
C216 N22 Cu2 122.2(4) . 1_645 ?
C215 N22 Cu2 117.7(4) . 1_645 ?
C217 C216 N22 120.0 . . ?
C217 C216 H216 120.0 . . ?
N22 C216 H216 120.0 . . ?
C213 C217 C216 120.0 . . ?
C213 C217 H217 120.0 . . ?
C216 C217 H217 120.0 . . ?
C217 C213 C214 120.0 . . ?
C217 C213 C212 118.9(7) . . ?
C214 C213 C212 119.8(7) . . ?
C215 C214 C213 120.0 . . ?
C215 C214 H214 120.0 . . ?
C213 C214 H214 120.0 . . ?
C214 C215 N22 120.0 . . ?
C214 C215 H215 120.0 . . ?
N22 C215 H215 120.0 . . ?
C211 C212 C213 113.0(9) . . ?
C211 C212 H21E 109.0 . . ?
C213 C212 H21E 109.0 . . ?
C211 C212 H21F 109.0 . . ?
C213 C212 H21F 109.0 . . ?
H21E C212 H21F 107.8 . . ?
C301 N31 C305 120.0 . . ?
C301 N31 Cu1 116.9(6) . . ?
C305 N31 Cu1 123.0(6) . . ?
N31 C301 C302 120.0 . . ?
N31 C301 H301 120.0 . . ?
C302 C301 H301 120.0 . . ?
C301 C302 C303 120.0 . . ?
C301 C302 H302 120.0 . . ?
C303 C302 H302 120.0 . . ?
C304 C303 C302 120.0 . . ?
C304 C303 C306 122.9(6) . . ?
C302 C303 C306 116.8(6) . . ?
C303 C304 C305 120.0 . . ?
C303 C304 H304 120.0 . . ?
C305 C304 H304 120.0 . . ?
C304 C305 N31 120.0 . . ?
C304 C305 H305 120.0 . . ?
N31 C305 H305 120.0 . . ?
C307 C306 C303 112.5(8) . . ?
C307 C306 H30A 109.1 . . ?
C303 C306 H30A 109.1 . . ?
C307 C306 H30B 109.1 . . ?
C303 C306 H30B 109.1 . . ?
H30A C306 H30B 107.8 . . ?
C306 C307 C308 111.4(8) . . ?
C306 C307 H30C 109.3 . . ?
C308 C307 H30C 109.3 . . ?
C306 C307 H30D 109.3 . . ?
C308 C307 H30D 109.3 . . ?
H30C C307 H30D 108.0 . . ?
C309 C308 C307 113.2(9) . . ?
C309 C308 H30E 108.9 . . ?
C307 C308 H30E 108.9 . . ?
C309 C308 H30F 108.9 . . ?
C307 C308 H30F 108.9 . . ?
H30E C308 H30F 107.8 . . ?
C308 C309 C310 117.4(9) . . ?
C308 C309 H30G 108.0 . . ?
C310 C309 H30G 108.0 . . ?
C308 C309 H30H 108.0 . . ?
C310 C309 H30H 108.0 . . ?
H30G C309 H30H 107.2 . . ?
C309 C310 C311 117.4(10) . . ?
C309 C310 H31A 107.9 . . ?
C311 C310 H31A 107.9 . . ?
C309 C310 H31B 108.0 . . ?
C311 C310 H31B 108.0 . . ?
H31A C310 H31B 107.2 . . ?
C310 C311 C312 115.9(9) . . ?
C310 C311 H31C 108.3 . . ?
C312 C311 H31C 108.3 . . ?
C310 C311 H31D 108.3 . . ?
C312 C311 H31D 108.3 . . ?
H31C C311 H31D 107.4 . . ?
C316 N32 C315 120.0 . . ?
C316 N32 Cu1 117.6(4) . 2_656 ?
C315 N32 Cu1 121.7(4) . 2_656 ?
C317 C316 N32 120.0 . . ?
C317 C316 H316 120.0 . . ?
N32 C316 H316 120.0 . . ?
C316 C317 C313 120.0 . . ?
C316 C317 H317 120.0 . . ?
C313 C317 H317 120.0 . . ?
C314 C313 C317 120.0 . . ?
C314 C313 C312 121.3(6) . . ?
C317 C313 C312 118.6(6) . . ?
C313 C314 C315 120.0 . . ?
C313 C314 H314 120.0 . . ?
C315 C314 H314 120.0 . . ?
C314 C315 N32 120.0 . . ?
C314 C315 H315 120.0 . . ?
N32 C315 H315 120.0 . . ?
C311 C312 C313 113.9(8) . . ?
C311 C312 H31E 108.8 . . ?
C313 C312 H31E 108.8 . . ?
C311 C312 H31F 108.8 . . ?
C313 C312 H31F 108.8 . . ?
H31E C312 H31F 107.7 . . ?
C401 N41 C405 120.0 . . ?
C401 N41 Cu2 121.1(5) . . ?
C405 N41 Cu2 118.1(5) . . ?
N41 C401 C402 120.0 . . ?
N41 C401 H401 120.0 . . ?
C402 C401 H401 120.0 . . ?
C403 C402 C401 120.0 . . ?
C403 C402 H402 120.0 . . ?
C401 C402 H402 120.0 . . ?
C402 C403 C404 120.0 . . ?
C402 C403 C406 124.5(6) . . ?
C404 C403 C406 115.4(6) . . ?
C405 C404 C403 120.0 . . ?
C405 C404 H404 120.0 . . ?
C403 C404 H404 120.0 . . ?
C404 C405 N41 120.0 . . ?
C404 C405 H405 120.0 . . ?
N41 C405 H405 120.0 . . ?
C407 C406 C403 117.3(8) . . ?
C407 C406 H40A 108.0 . . ?
C403 C406 H40A 108.0 . . ?
C407 C406 H40B 108.0 . . ?
C403 C406 H40B 108.0 . . ?
H40A C406 H40B 107.2 . . ?
C406 C407 C408 114.3(9) . . ?
C406 C407 H40C 108.7 . . ?
C408 C407 H40C 108.7 . . ?
C406 C407 H40D 108.7 . . ?
C408 C407 H40D 108.7 . . ?
H40C C407 H40D 107.6 . . ?
C409 C408 C407 112.2(9) . . ?
C409 C408 H40E 109.2 . . ?
C407 C408 H40E 109.2 . . ?
C409 C408 H40F 109.2 . . ?
C407 C408 H40F 109.2 . . ?
H40E C408 H40F 107.9 . . ?
C410 C409 C408 116.2(9) . . ?
C410 C409 H40G 108.2 . . ?
C408 C409 H40G 108.2 . . ?
C410 C409 H40H 108.2 . . ?
C408 C409 H40H 108.2 . . ?
H40G C409 H40H 107.4 . . ?
C409 C410 C411 115.8(8) . . ?
C409 C410 H41A 108.3 . . ?
C411 C410 H41A 108.3 . . ?
C409 C410 H41B 108.3 . . ?
C411 C410 H41B 108.3 . . ?
H41A C410 H41B 107.4 . . ?
C410 C411 C412 114.0(8) . . ?
C410 C411 H41C 108.7 . . ?
C412 C411 H41C 108.7 . . ?
C410 C411 H41D 108.7 . . ?
C412 C411 H41D 108.7 . . ?
H41C C411 H41D 107.6 . . ?
C416 N42 C415 120.0 . . ?
C416 N42 Cu2 120.6(5) . 2_549 ?
C415 N42 Cu2 119.3(5) . 2_549 ?
C417 C416 N42 120.0 . . ?
C417 C416 H416 120.0 . . ?
N42 C416 H416 120.0 . . ?
C416 C417 C413 120.0 . . ?
C416 C417 H417 120.0 . . ?
C413 C417 H417 120.0 . . ?
C414 C413 C417 120.0 . . ?
C414 C413 C412 121.4(7) . . ?
C417 C413 C412 118.5(7) . . ?
C413 C414 C415 120.0 . . ?
C413 C414 H414 120.0 . . ?
C415 C414 H414 120.0 . . ?
C414 C415 N42 120.0 . . ?
C414 C415 H415 120.0 . . ?
N42 C415 H415 120.0 . . ?
C411 C412 C413 113.2(7) . . ?
C411 C412 H41E 108.9 . . ?
C413 C412 H41E 108.9 . . ?
C411 C412 H41F 108.9 . . ?
C413 C412 H41F 108.9 . . ?
H41E C412 H41F 107.8 . . ?
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 N31 1.995(7) . ?
Cu1 N21 2.002(6) . ?
Cu1 N32 2.014(5) 2_646 ?
Cu1 N11 2.025(5) . ?
Cu1 O3 2.276(10) . ?
Cu2 N41 1.968(7) . ?
Cu2 N42 2.021(6) 2_559 ?
Cu2 N12 2.035(5) . ?
Cu2 N22 2.048(6) 1_465 ?
N1 O3 1.162(14) . ?
N1 O1 1.216(15) . ?
N1 O2 1.305(15) . ?
N2 O5 1.2209 . ?
N2 O4 1.2427 . ?
N2 O6 1.2442 . ?
N3 O8 1.2207 . ?
N3 O7 1.2428 . ?
N3 O9 1.2443 . ?
N4 O11 1.2208 . ?
N4 O12 1.2427 . ?
N4 O13 1.2443 . ?
N4 O13' 1.253(6) . ?
N4 O11' 1.257(6) . ?
N4 O12' 1.259(6) . ?
N11 C101 1.3900 . ?
N11 C105 1.3900 . ?
C101 C102 1.3900 . ?
C101 H101 0.9500 . ?
C102 C103 1.3900 . ?
C102 H102 0.9500 . ?
C103 C104 1.3900 . ?
C103 C106 1.5279 . ?
C104 C105 1.3900 . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
C106 C107 1.502(6) . ?
C106 H10A 0.9900 . ?
C106 H10B 0.9900 . ?
C107 C108 1.518(6) . ?
C107 H10C 0.9900 . ?
C107 H10D 0.9900 . ?
C108 C109 1.511(6) . ?
C108 H10E 0.9900 . ?
C108 H10F 0.9900 . ?
C109 C110 1.506(6) . ?
C109 H10G 0.9900 . ?
C109 H10H 0.9900 . ?
C110 C111 1.511(6) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 C112 1.507(6) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
N12 C116 1.3900 . ?
N12 C115 1.3900 . ?
C116 C117 1.3900 . ?
C116 H116 0.9500 . ?
C117 C113 1.3900 . ?
C117 H117 0.9500 . ?
C113 C114 1.3900 . ?
C113 C112 1.516(6) . ?
C114 C115 1.3900 . ?
C114 H114 0.9500 . ?
C115 H115 0.9500 . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
N21 C201 1.3900 . ?
N21 C205 1.3900 . ?
C201 C202 1.3900 . ?
C201 H201 0.9500 . ?
C202 C203 1.3900 . ?
C202 H202 0.9500 . ?
C203 C204 1.3900 . ?
C203 C206 1.520(7) . ?
C204 C205 1.3900 . ?
C204 H204 0.9500 . ?
C205 H205 0.9500 . ?
C206 C207 1.498(6) . ?
C206 H20A 0.9900 . ?
C206 H20B 0.9900 . ?
C207 C208 1.511(6) . ?
C207 H20C 0.9900 . ?
C207 H20D 0.9900 . ?
C208 C209 1.517(6) . ?
C208 H20E 0.9900 . ?
C208 H20F 0.9900 . ?
C209 C210 1.500(6) . ?
C209 H20G 0.9900 . ?
C209 H20H 0.9900 . ?
C210 C211 1.506(6) . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C211 C212 1.507(6) . ?
C211 H21C 0.9900 . ?
C211 H21D 0.9900 . ?
N22 C216 1.3900 . ?
N22 C215 1.3900 . ?
N22 Cu2 2.048(6) 1_645 ?
C216 C217 1.3900 . ?
C216 H216 0.9500 . ?
C217 C213 1.3900 . ?
C217 H217 0.9500 . ?
C213 C214 1.3900 . ?
C213 C212 1.537(7) . ?
C214 C215 1.3900 . ?
C214 H214 0.9500 . ?
C215 H215 0.9500 . ?
C212 H21E 0.9900 . ?
C212 H21F 0.9900 . ?
N31 C301 1.3900 . ?
N31 C305 1.3900 . ?
C301 C302 1.3900 . ?
C301 H301 0.9500 . ?
C302 C303 1.3900 . ?
C302 H302 0.9500 . ?
C303 C304 1.3900 . ?
C303 C306 1.520(7) . ?
C304 C305 1.3900 . ?
C304 H304 0.9500 . ?
C305 H305 0.9500 . ?
C306 C307 1.502(6) . ?
C306 H30A 0.9900 . ?
C306 H30B 0.9900 . ?
C307 C308 1.520(6) . ?
C307 H30C 0.9900 . ?
C307 H30D 0.9900 . ?
C308 C309 1.498(6) . ?
C308 H30E 0.9900 . ?
C308 H30F 0.9900 . ?
C309 C310 1.499(6) . ?
C309 H30G 0.9900 . ?
C309 H30H 0.9900 . ?
C310 C311 1.503(6) . ?
C310 H31A 0.9900 . ?
C310 H31B 0.9900 . ?
C311 C312 1.510(6) . ?
C311 H31C 0.9900 . ?
C311 H31D 0.9900 . ?
N32 C316 1.3900 . ?
N32 C315 1.3900 . ?
N32 Cu1 2.014(5) 2_656 ?
C316 C317 1.3900 . ?
C316 H316 0.9500 . ?
C317 C313 1.3900 . ?
C317 H317 0.9500 . ?
C313 C314 1.3900 . ?
C313 C312 1.525(6) . ?
C314 C315 1.3900 . ?
C314 H314 0.9500 . ?
C315 H315 0.9500 . ?
C312 H31E 0.9900 . ?
C312 H31F 0.9900 . ?
N41 C401 1.3900 . ?
N41 C405 1.3900 . ?
C401 C402 1.3900 . ?
C401 H401 0.9500 . ?
C402 C403 1.3900 . ?
C402 H402 0.9500 . ?
C403 C404 1.3900 . ?
C403 C406 1.511(6) . ?
C404 C405 1.3900 . ?
C404 H404 0.9500 . ?
C405 H405 0.9500 . ?
C406 C407 1.489(6) . ?
C406 H40A 0.9900 . ?
C406 H40B 0.9900 . ?
C407 C408 1.516(6) . ?
C407 H40C 0.9900 . ?
C407 H40D 0.9900 . ?
C408 C409 1.509(6) . ?
C408 H40E 0.9900 . ?
C408 H40F 0.9900 . ?
C409 C410 1.497(6) . ?
C409 H40G 0.9900 . ?
C409 H40H 0.9900 . ?
C410 C411 1.508(6) . ?
C410 H41A 0.9900 . ?
C410 H41B 0.9900 . ?
C411 C412 1.512(6) . ?
C411 H41C 0.9900 . ?
C411 H41D 0.9900 . ?
N42 C416 1.3900 . ?
N42 C415 1.3900 . ?
N42 Cu2 2.021(6) 2_549 ?
C416 C417 1.3900 . ?
C416 H416 0.9500 . ?
C417 C413 1.3900 . ?
C417 H417 0.9500 . ?
C413 C414 1.3900 . ?
C413 C412 1.516(7) . ?
C414 C415 1.3900 . ?
C414 H414 0.9500 . ?
C415 H415 0.9500 . ?
C412 H41E 0.9900 . ?
C412 H41F 0.9900 . ?
