#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/59/4505908.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_4505908
loop_
_publ_author_name
'Rigby, Nicola'
'Jacobs, Tia'
'Reddy, Jayarama Prakasha'
'Hardie, Michaele J.'
_publ_section_title
;
 Metal Complexes of 2,2′-Bipyridine-4,4′-diamine as
 Metallo-Tectons for Hydrogen Bonded Networks
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1871
_journal_paper_doi               10.1021/cg201512q
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C61.5 H73.5 Cu2 N22.5 O15.5'
_chemical_formula_weight         1503.01
_chemical_name_systematic
; 
 [tetra(2,2'-bipyridine-4,4'-diamine)(terepthalate)dicopper(II)]
 nitrate dimethylformamide clathrate hydrate
;
_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                100.105(2)
_cell_angle_beta                 91.346(2)
_cell_angle_gamma                119.1650(10)
_cell_formula_units_Z            2
_cell_length_a                   15.1668(8)
_cell_length_b                   15.4442(8)
_cell_length_c                   17.4682(10)
_cell_measurement_reflns_used    8172
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.402
_cell_measurement_theta_min      2.388
_cell_volume                     3489.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-Seed (Barbour 2001)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Bruker Apex II diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_sigmaI/netI    0.0925
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33042
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.9034
_exptl_absorpt_correction_T_min  0.6819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.304
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     951
_refine_ls_number_reflns         16215
_refine_ls_number_restraints     146
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          1.033
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0840P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1545
_reflns_number_gt                10020
_reflns_number_total             16215
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201512q_si_006.cif
_cod_data_source_block           c:
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C61.50 H73.50 Cu2 N22.50 O15.50'
_cod_database_code               4505908
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.83133(3) 0.10165(3) 0.62487(2) 0.02103(10) Uani 1 1 d . . .
N1 N 0.83879(19) -0.0198(2) 0.57278(14) 0.0223(6) Uani 1 1 d . . .
Cu2 Cu 0.97765(3) 0.21983(3) 0.02323(2) 0.02172(10) Uani 1 1 d . . .
C2 C 0.9246(2) -0.0225(2) 0.59249(17) 0.0222(6) Uani 1 1 d . . .
C3 C 0.9436(2) -0.0963(2) 0.55333(18) 0.0256(7) Uani 1 1 d . . .
H3 H 1.0039 -0.0963 0.5692 0.031 Uiso 1 1 calc R . .
C4 C 0.8741(2) -0.1714(2) 0.48999(18) 0.0261(7) Uani 1 1 d . . .
C5 C 0.7862(3) -0.1677(3) 0.47019(19) 0.0292(7) Uani 1 1 d . . .
H5 H 0.7369 -0.2170 0.4281 0.035 Uiso 1 1 calc R . .
C6 C 0.7714(2) -0.0926(3) 0.51198(19) 0.0271(7) Uani 1 1 d . . .
H6 H 0.7112 -0.0915 0.4976 0.032 Uiso 1 1 calc R . .
N7 N 0.8936(2) -0.2431(2) 0.45075(17) 0.0345(7) Uani 1 1 d . . .
H7A H 0.8500 -0.2897 0.4111 0.041 Uiso 1 1 calc R . .
H7B H 0.9498 -0.2429 0.4650 0.041 Uiso 1 1 calc R . .
N8 N 0.9701(2) 0.1307(2) 0.68678(14) 0.0240(6) Uani 1 1 d . . .
C9 C 0.9975(2) 0.0614(2) 0.65794(17) 0.0233(7) Uani 1 1 d . . .
C10 C 1.0858(3) 0.0669(3) 0.68813(19) 0.0294(7) Uani 1 1 d . . .
H10 H 1.1034 0.0173 0.6663 0.035 Uiso 1 1 calc R . .
C11 C 1.1494(3) 0.1466(3) 0.7515(2) 0.0335(8) Uani 1 1 d . . .
C12 C 1.1209(3) 0.2169(3) 0.78024(19) 0.0320(8) Uani 1 1 d . . .
H12 H 1.1619 0.2717 0.8229 0.038 Uiso 1 1 calc R . .
C13 C 1.0321(3) 0.2072(3) 0.74655(18) 0.0286(7) Uani 1 1 d . . .
H13 H 1.0142 0.2569 0.7667 0.034 Uiso 1 1 calc R . .
N14 N 1.2360(2) 0.1532(3) 0.7833(2) 0.0543(10) Uani 1 1 d . . .
H14A H 1.2750 0.2031 0.8230 0.065 Uiso 1 1 calc R . .
H14B H 1.2529 0.1074 0.7640 0.065 Uiso 1 1 calc R . .
N15 N 0.82763(19) 0.2228(2) 0.67839(14) 0.0222(6) Uani 1 1 d . . .
C16 C 0.7498(2) 0.2067(2) 0.72194(16) 0.0198(6) Uani 1 1 d . . .
C17 C 0.7364(2) 0.2862(2) 0.75826(17) 0.0220(6) Uani 1 1 d . . .
H17 H 0.6793 0.2728 0.7858 0.026 Uiso 1 1 calc R . .
C18 C 0.8071(2) 0.3865(2) 0.75433(17) 0.0225(6) Uani 1 1 d . . .
C19 C 0.8885(2) 0.4008(3) 0.71007(19) 0.0272(7) Uani 1 1 d . . .
H19 H 0.9388 0.4673 0.7063 0.033 Uiso 1 1 calc R . .
C20 C 0.8941(2) 0.3185(2) 0.67290(18) 0.0244(7) Uani 1 1 d . . .
H20 H 0.9475 0.3293 0.6417 0.029 Uiso 1 1 calc R . .
N21 N 0.8000(2) 0.4672(2) 0.79163(17) 0.0342(7) Uani 1 1 d . . .
H21A H 0.7498 0.4578 0.8196 0.041 Uiso 1 1 calc R . .
H21B H 0.8457 0.5290 0.7879 0.041 Uiso 1 1 calc R . .
N22 N 0.71024(19) 0.03446(19) 0.68362(14) 0.0204(5) Uani 1 1 d . . .
C23 C 0.6852(2) 0.0989(2) 0.72869(16) 0.0191(6) Uani 1 1 d . . .
C24 C 0.6101(2) 0.0668(2) 0.77682(18) 0.0248(7) Uani 1 1 d . . .
H24 H 0.5952 0.1143 0.8071 0.030 Uiso 1 1 calc R . .
C25 C 0.5553(2) -0.0359(3) 0.78158(18) 0.0270(7) Uani 1 1 d . . .
C26 C 0.5820(2) -0.1024(2) 0.73523(18) 0.0262(7) Uani 1 1 d . . .
H26 H 0.5477 -0.1725 0.7363 0.031 Uiso 1 1 calc R . .
C27 C 0.6580(2) -0.0645(2) 0.68856(17) 0.0228(6) Uani 1 1 d . . .
H27 H 0.6750 -0.1103 0.6580 0.027 Uiso 1 1 calc R . .
N28 N 0.4811(2) -0.0706(2) 0.82876(18) 0.0426(8) Uani 1 1 d . . .
H28A H 0.4659 -0.0283 0.8578 0.051 Uiso 1 1 calc R . .
H28B H 0.4483 -0.1354 0.8303 0.051 Uiso 1 1 calc R . .
O29 O 0.88623(16) 0.16831(17) 0.53153(12) 0.0248(5) Uani 1 1 d . . .
C30 C 0.8134(2) 0.1364(2) 0.47595(17) 0.0236(7) Uani 1 1 d . . .
O31 O 0.72202(17) 0.07970(19) 0.48032(13) 0.0321(6) Uani 1 1 d . . .
C32 C 0.8466(2) 0.1711(3) 0.40051(17) 0.0234(7) Uani 1 1 d . . .
C33 C 0.9337(2) 0.2630(2) 0.40058(18) 0.0250(7) Uani 1 1 d . . .
H33 H 0.9726 0.3063 0.4489 0.030 Uiso 1 1 calc R . .
C34 C 0.9647(2) 0.2923(2) 0.33023(18) 0.0251(7) Uani 1 1 d . . .
H34 H 1.0225 0.3567 0.3310 0.030 Uiso 1 1 calc R . .
C35 C 0.9110(2) 0.2272(2) 0.25891(17) 0.0214(6) Uani 1 1 d . . .
C36 C 0.8232(2) 0.1355(3) 0.25812(18) 0.0253(7) Uani 1 1 d . . .
H36 H 0.7857 0.0914 0.2096 0.030 Uiso 1 1 calc R . .
C37 C 0.7901(2) 0.1082(3) 0.32839(18) 0.0267(7) Uani 1 1 d . . .
H37 H 0.7288 0.0466 0.3276 0.032 Uiso 1 1 calc R . .
C38 C 0.9517(2) 0.2549(2) 0.18322(18) 0.0225(7) Uani 1 1 d . . .
O39 O 1.00732(17) 0.34644(17) 0.18102(13) 0.0291(5) Uani 1 1 d . . .
O40 O 0.92779(17) 0.18050(17) 0.12608(12) 0.0255(5) Uani 1 1 d . . .
N41 N 1.1012(2) 0.2075(2) 0.04072(14) 0.0233(6) Uani 1 1 d . . .
C42 C 1.1085(2) 0.1347(2) -0.01133(17) 0.0220(6) Uani 1 1 d . . .
C43 C 1.1898(2) 0.1198(3) -0.00446(18) 0.0258(7) Uani 1 1 d . . .
H43 H 1.1935 0.0700 -0.0427 0.031 Uiso 1 1 calc R . .
C44 C 1.2688(2) 0.1778(3) 0.05907(19) 0.0279(7) Uani 1 1 d . . .
C45 C 1.2594(3) 0.2506(3) 0.11239(19) 0.0303(8) Uani 1 1 d . . .
H45 H 1.3096 0.2909 0.1565 0.036 Uiso 1 1 calc R . .
C46 C 1.1769(2) 0.2639(3) 0.10077(19) 0.0282(7) Uani 1 1 d . . .
H46 H 1.1731 0.3154 0.1368 0.034 Uiso 1 1 calc R . .
N47 N 1.3478(2) 0.1611(3) 0.06940(17) 0.0386(8) Uani 1 1 d . . .
H47A H 1.3944 0.1965 0.1104 0.046 Uiso 1 1 calc R . .
H47B H 1.3523 0.1148 0.0351 0.046 Uiso 1 1 calc R . .
N48 N 0.94479(19) 0.09649(19) -0.06969(14) 0.0221(5) Uani 1 1 d . . .
C49 C 1.0201(2) 0.0725(2) -0.07392(17) 0.0208(6) Uani 1 1 d . . .
C50 C 1.0145(2) -0.0044(2) -0.13142(17) 0.0238(7) Uani 1 1 d . . .
H50 H 1.0687 -0.0187 -0.1328 0.029 Uiso 1 1 calc R . .
C51 C 0.9273(2) -0.0619(2) -0.18835(17) 0.0243(7) Uani 1 1 d . . .
C52 C 0.8511(3) -0.0360(3) -0.18331(18) 0.0271(7) Uani 1 1 d . . .
H52 H 0.7914 -0.0721 -0.2203 0.033 Uiso 1 1 calc R . .
C53 C 0.8634(3) 0.0425(3) -0.12397(18) 0.0267(7) Uani 1 1 d . . .
H53 H 0.8107 0.0591 -0.1217 0.032 Uiso 1 1 calc R . .
N54 N 0.9180(2) -0.1386(2) -0.24548(15) 0.0302(6) Uani 1 1 d . . .
H54A H 0.8632 -0.1730 -0.2802 0.036 Uiso 1 1 calc R . .
H54B H 0.9668 -0.1540 -0.2479 0.036 Uiso 1 1 calc R . .
N55 N 0.85574(19) 0.2315(2) -0.00047(14) 0.0224(6) Uani 1 1 d . . .
C56 C 0.8700(2) 0.3084(2) -0.03535(16) 0.0212(6) Uani 1 1 d . . .
C57 C 0.7928(2) 0.3289(2) -0.05050(17) 0.0234(7) Uani 1 1 d . . .
H57 H 0.8054 0.3838 -0.0745 0.028 Uiso 1 1 calc R . .
C58 C 0.6955(2) 0.2676(3) -0.02996(18) 0.0272(7) Uani 1 1 d . . .
C59 C 0.6818(3) 0.1866(3) 0.00452(19) 0.0288(7) Uani 1 1 d . . .
H59 H 0.6171 0.1425 0.0183 0.035 Uiso 1 1 calc R . .
C60 C 0.7622(2) 0.1719(3) 0.01809(18) 0.0270(7) Uani 1 1 d . . .
H60 H 0.7517 0.1172 0.0417 0.032 Uiso 1 1 calc R . .
N61 N 0.6182(2) 0.2860(3) -0.04305(17) 0.0376(7) Uani 1 1 d . . .
H61A H 0.5578 0.2470 -0.0299 0.045 Uiso 1 1 calc R . .
H61B H 0.6284 0.3370 -0.0647 0.045 Uiso 1 1 calc R . .
N62 N 1.04256(19) 0.3435(2) -0.02754(14) 0.0213(5) Uani 1 1 d . . .
C63 C 0.9753(2) 0.3690(2) -0.05475(16) 0.0196(6) Uani 1 1 d . . .
C64 C 1.0033(2) 0.4445(2) -0.09741(17) 0.0215(6) Uani 1 1 d . . .
H64 H 0.9544 0.4606 -0.1150 0.026 Uiso 1 1 calc R . .
C65 C 1.1041(2) 0.4973(2) -0.11462(17) 0.0228(6) Uani 1 1 d . . .
C66 C 1.1726(2) 0.4691(3) -0.08636(18) 0.0253(7) Uani 1 1 d . . .
H66 H 1.2415 0.5018 -0.0965 0.030 Uiso 1 1 calc R . .
C67 C 1.1387(2) 0.3942(2) -0.04428(18) 0.0250(7) Uani 1 1 d . . .
H67 H 1.1862 0.3769 -0.0257 0.030 Uiso 1 1 calc R . .
N68 N 1.1340(2) 0.5713(2) -0.15551(16) 0.0293(6) Uani 1 1 d . . .
H68A H 1.0901 0.5877 -0.1722 0.035 Uiso 1 1 calc R . .
H68B H 1.1974 0.6031 -0.1655 0.035 Uiso 1 1 calc R . .
O69 O 1.2844(2) 0.2542(2) 0.34079(16) 0.0478(7) Uani 1 1 d . . .
C70 C 1.3294(3) 0.3143(3) 0.4039(2) 0.0392(9) Uani 1 1 d . . .
H70 H 1.3826 0.3093 0.4287 0.047 Uiso 1 1 calc R . .
N71 N 1.3100(2) 0.3851(2) 0.44025(18) 0.0363(7) Uani 1 1 d . . .
C72 C 1.2276(3) 0.3963(4) 0.4064(3) 0.0540(11) Uani 1 1 d . . .
H72A H 1.2238 0.4516 0.4406 0.081 Uiso 1 1 calc R . .
H72B H 1.1628 0.3329 0.4016 0.081 Uiso 1 1 calc R . .
H72C H 1.2411 0.4118 0.3545 0.081 Uiso 1 1 calc R . .
C73 C 1.3633(3) 0.4493(3) 0.5158(2) 0.0505(11) Uani 1 1 d . . .
H73A H 1.3376 0.4959 0.5322 0.076 Uiso 1 1 calc R . .
H73B H 1.4363 0.4884 0.5120 0.076 Uiso 1 1 calc R . .
H73C H 1.3522 0.4071 0.5544 0.076 Uiso 1 1 calc R . .
O74 O 0.4952(3) 0.6829(3) 0.4524(2) 0.0743(10) Uani 1 1 d . . .
C75 C 0.4943(4) 0.7405(4) 0.4120(3) 0.0663(14) Uani 1 1 d . . .
H75 H 0.4897 0.7192 0.3570 0.080 Uiso 1 1 calc R . .
N76 N 0.4989(2) 0.8284(3) 0.43710(18) 0.0419(8) Uani 1 1 d . . .
C77 C 0.5008(4) 0.8672(4) 0.5183(2) 0.0587(12) Uani 1 1 d . . .
H77A H 0.5052 0.9336 0.5246 0.088 Uiso 1 1 calc R . .
H77B H 0.5601 0.8745 0.5487 0.088 Uiso 1 1 calc R . .
H77C H 0.4385 0.8201 0.5372 0.088 Uiso 1 1 calc R . .
C78 C 0.4991(4) 0.8901(4) 0.3815(3) 0.0704(15) Uani 1 1 d . . .
H78A H 0.5037 0.9529 0.4105 0.106 Uiso 1 1 calc R . .
H78B H 0.4361 0.8517 0.3449 0.106 Uiso 1 1 calc R . .
H78C H 0.5576 0.9068 0.3523 0.106 Uiso 1 1 calc R . .
O79 O 0.3880(2) 0.5842(2) 0.14842(16) 0.0463(7) Uani 1 1 d . . .
C80 C 0.4725(3) 0.6162(3) 0.1844(2) 0.0381(9) Uani 1 1 d . . .
H88 H 0.5279 0.6741 0.1715 0.046 Uiso 1 1 calc R . .
N81 N 0.4935(2) 0.5770(2) 0.23973(17) 0.0338(7) Uani 1 1 d . . .
C82 C 0.4156(3) 0.4894(3) 0.2664(3) 0.0552(12) Uani 1 1 d . . .
H82A H 0.4473 0.4729 0.3068 0.083 Uiso 1 1 calc R . .
H82B H 0.3820 0.4311 0.2221 0.083 Uiso 1 1 calc R . .
H82C H 0.3650 0.5054 0.2884 0.083 Uiso 1 1 calc R . .
C83 C 0.5970(3) 0.6169(4) 0.2774(3) 0.0515(11) Uani 1 1 d . . .
H83A H 0.5955 0.5769 0.3157 0.077 Uiso 1 1 calc R . .
H83B H 0.6248 0.6879 0.3041 0.077 Uiso 1 1 calc R . .
H83C H 0.6399 0.6124 0.2375 0.077 Uiso 1 1 calc R . .
N84 N 0.6022(2) -0.1123(2) 0.12648(17) 0.0320(7) Uani 1 1 d . . .
O85 O 0.6054(2) -0.1913(2) 0.09871(14) 0.0414(6) Uani 1 1 d . . .
O86 O 0.5941(2) -0.0614(2) 0.08034(16) 0.0491(7) Uani 1 1 d . . .
O87 O 0.6048(2) -0.0862(2) 0.19859(15) 0.0487(7) Uani 1 1 d . . .
N88 N 0.6013(2) 0.3513(2) 0.19172(17) 0.0334(7) Uani 1 1 d . . .
O89 O 0.6339(3) 0.2939(2) 0.1688(2) 0.0680(10) Uani 1 1 d . . .
O90 O 0.6639(3) 0.4425(2) 0.2126(2) 0.0833(12) Uani 1 1 d . . .
O91 O 0.5098(2) 0.3201(3) 0.19568(19) 0.0586(9) Uani 1 1 d . . .
O109 O 0.8119(4) 0.5810(4) 0.3264(3) 0.1293(18) Uani 1 1 d . . .
O92A O 0.9284(16) 0.5430(12) 0.4265(14) 0.070(7) Uani 0.40 1 d PDU A 1
C93A C 0.8547(10) 0.4666(9) 0.3886(7) 0.053(3) Uani 0.40 1 d PDU A 1
H93A H 0.8459 0.4634 0.3339 0.064 Uiso 0.40 1 calc PR A 1
N94A N 0.7855(12) 0.3878(12) 0.4140(9) 0.045(3) Uani 0.40 1 d PDU A 1
C95A C 0.6957(13) 0.3036(17) 0.3649(13) 0.115(10) Uani 0.40 1 d PDU A 1
H95A H 0.6557 0.2541 0.3961 0.172 Uiso 0.40 1 calc PR A 1
H95B H 0.7165 0.2710 0.3215 0.172 Uiso 0.40 1 calc PR A 1
H95C H 0.6542 0.3289 0.3439 0.172 Uiso 0.40 1 calc PR A 1
C96A C 0.8007(11) 0.3814(11) 0.4937(9) 0.055(3) Uani 0.40 1 d PDU A 1
H96A H 0.7439 0.3188 0.5035 0.082 Uiso 0.40 1 calc PR A 1
H96B H 0.8042 0.4400 0.5291 0.082 Uiso 0.40 1 calc PR A 1
H96C H 0.8645 0.3810 0.5030 0.082 Uiso 0.40 1 calc PR A 1
O92B O 0.9273(11) 0.5132(8) 0.4054(10) 0.070(4) Uani 0.60 1 d PDU B 2
C93B C 0.8850(5) 0.4678(5) 0.4562(4) 0.0452(16) Uani 0.60 1 d PDU B 2
H93B H 0.9194 0.4939 0.5082 0.054 Uiso 0.60 1 calc PR B 2
N94B N 0.7945(7) 0.3850(7) 0.4435(6) 0.040(2) Uani 0.60 1 d PDU B 2
C95B C 0.7310(8) 0.3359(8) 0.3669(6) 0.050(2) Uani 0.60 1 d PDU B 2
H95D H 0.6671 0.2765 0.3725 0.076 Uiso 0.60 1 calc PR B 2
H95E H 0.7674 0.3146 0.3295 0.076 Uiso 0.60 1 calc PR B 2
H95F H 0.7162 0.3841 0.3479 0.076 Uiso 0.60 1 calc PR B 2
C96B C 0.7533(7) 0.3383(7) 0.5091(5) 0.057(2) Uani 0.60 1 d PDU B 2
H96D H 0.6858 0.2786 0.4912 0.085 Uiso 0.60 1 calc PR B 2
H96E H 0.7477 0.3872 0.5498 0.085 Uiso 0.60 1 calc PR B 2
H96F H 0.7987 0.3176 0.5306 0.085 Uiso 0.60 1 calc PR B 2
N86 N 0.5000 0.5000 0.0000 0.0745(18) Uiso 1 2 d SD . .
O84 O 0.6734(4) 0.6437(4) 0.0796(3) 0.0462(13) Uiso 0.50 1 d PD . .
C85 C 0.5239(7) 0.4514(7) 0.0542(5) 0.052(2) Uiso 0.50 1 d P . .
C87 C 0.5877(8) 0.5898(10) 0.0318(7) 0.182(4) Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N15 Cu1 N1 178.29(11) . .
N15 Cu1 N22 80.72(10) . .
N1 Cu1 N22 99.79(10) . .
N15 Cu1 O29 90.43(10) . .
N1 Cu1 O29 89.98(10) . .
N22 Cu1 O29 147.14(9) . .
N15 Cu1 N8 98.82(10) . .
N1 Cu1 N8 79.48(10) . .
N22 Cu1 N8 112.20(10) . .
O29 Cu1 N8 100.38(9) . .
C6 N1 C2 117.6(3) . .
C6 N1 Cu1 124.6(2) . .
C2 N1 Cu1 117.2(2) . .
N55 Cu2 N41 176.79(10) . .
N55 Cu2 O40 89.53(9) . .
N41 Cu2 O40 93.50(10) . .
N55 Cu2 N62 80.61(10) . .
N41 Cu2 N62 97.63(10) . .
O40 Cu2 N62 141.07(9) . .
N55 Cu2 N48 98.02(10) . .
N41 Cu2 N48 79.75(10) . .
O40 Cu2 N48 114.85(9) . .
N62 Cu2 N48 103.83(10) . .
N1 C2 C3 122.1(3) . .
N1 C2 C9 115.2(3) . .
C3 C2 C9 122.7(3) . .
C2 C3 C4 120.4(3) . .
C2 C3 H3 119.8 . .
C4 C3 H3 119.8 . .
N7 C4 C5 122.7(3) . .
N7 C4 C3 120.3(3) . .
C5 C4 C3 117.0(3) . .
C6 C5 C4 119.8(3) . .
C6 C5 H5 120.1 . .
C4 C5 H5 120.1 . .
N1 C6 C5 123.2(3) . .
N1 C6 H6 118.4 . .
C5 C6 H6 118.4 . .
C4 N7 H7A 120.0 . .
C4 N7 H7B 120.0 . .
H7A N7 H7B 120.0 . .
C13 N8 C9 117.7(3) . .
C13 N8 Cu1 129.7(2) . .
C9 N8 Cu1 112.6(2) . .
N8 C9 C10 122.2(3) . .
N8 C9 C2 115.2(3) . .
C10 C9 C2 122.6(3) . .
C9 C10 C11 119.4(3) . .
C9 C10 H10 120.3 . .
C11 C10 H10 120.3 . .
N14 C11 C12 121.4(4) . .
N14 C11 C10 120.7(4) . .
C12 C11 C10 117.9(3) . .
C11 C12 C13 119.5(3) . .
C11 C12 H12 120.2 . .
C13 C12 H12 120.2 . .
N8 C13 C12 123.2(3) . .
N8 C13 H13 118.4 . .
C12 C13 H13 118.4 . .
C11 N14 H14A 120.0 . .
C11 N14 H14B 120.0 . .
H14A N14 H14B 120.0 . .
C20 N15 C16 118.7(3) . .
C20 N15 Cu1 124.7(2) . .
C16 N15 Cu1 116.6(2) . .
N15 C16 C17 121.4(3) . .
N15 C16 C23 114.1(3) . .
C17 C16 C23 124.5(3) . .
C16 C17 C18 120.1(3) . .
C16 C17 H17 120.0 . .
C18 C17 H17 120.0 . .
N21 C18 C17 122.4(3) . .
N21 C18 C19 120.5(3) . .
C17 C18 C19 117.1(3) . .
C20 C19 C18 119.6(3) . .
C20 C19 H19 120.2 . .
C18 C19 H19 120.2 . .
N15 C20 C19 123.2(3) . .
N15 C20 H20 118.4 . .
C19 C20 H20 118.4 . .
C18 N21 H21A 120.0 . .
C18 N21 H21B 120.0 . .
H21A N21 H21B 120.0 . .
C27 N22 C23 117.0(3) . .
C27 N22 Cu1 127.5(2) . .
C23 N22 Cu1 115.2(2) . .
N22 C23 C24 122.6(3) . .
N22 C23 C16 113.0(3) . .
C24 C23 C16 124.4(3) . .
C23 C24 C25 120.6(3) . .
C23 C24 H24 119.7 . .
C25 C24 H24 119.7 . .
N28 C25 C24 122.4(3) . .
N28 C25 C26 120.9(3) . .
C24 C25 C26 116.7(3) . .
C27 C26 C25 119.4(3) . .
C27 C26 H26 120.3 . .
C25 C26 H26 120.3 . .
N22 C27 C26 123.8(3) . .
N22 C27 H27 118.1 . .
C26 C27 H27 118.1 . .
C25 N28 H28A 120.0 . .
C25 N28 H28B 120.0 . .
H28A N28 H28B 120.0 . .
C30 O29 Cu1 110.39(19) . .
O31 C30 O29 124.8(3) . .
O31 C30 C32 120.2(3) . .
O29 C30 C32 115.0(3) . .
C33 C32 C37 118.8(3) . .
C33 C32 C30 121.5(3) . .
C37 C32 C30 119.6(3) . .
C32 C33 C34 120.6(3) . .
C32 C33 H33 119.7 . .
C34 C33 H33 119.7 . .
C35 C34 C33 120.1(3) . .
C35 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
C36 C35 C34 119.7(3) . .
C36 C35 C38 120.7(3) . .
C34 C35 C38 119.5(3) . .
C35 C36 C37 120.1(3) . .
C35 C36 H36 120.0 . .
C37 C36 H36 120.0 . .
C36 C37 C32 120.5(3) . .
C36 C37 H37 119.7 . .
C32 C37 H37 119.7 . .
O39 C38 O40 124.8(3) . .
O39 C38 C35 119.5(3) . .
O40 C38 C35 115.7(3) . .
C38 O40 Cu2 115.0(2) . .
C46 N41 C42 117.7(3) . .
C46 N41 Cu2 125.1(2) . .
C42 N41 Cu2 117.2(2) . .
N41 C42 C43 121.9(3) . .
N41 C42 C49 114.6(3) . .
C43 C42 C49 123.5(3) . .
C42 C43 C44 120.7(3) . .
C42 C43 H43 119.6 . .
C44 C43 H43 119.6 . .
N47 C44 C45 121.4(3) . .
N47 C44 C43 121.9(3) . .
C45 C44 C43 116.7(3) . .
C46 C45 C44 119.7(3) . .
C46 C45 H45 120.2 . .
C44 C45 H45 120.2 . .
N41 C46 C45 123.3(3) . .
N41 C46 H46 118.3 . .
C45 C46 H46 118.3 . .
C44 N47 H47A 120.0 . .
C44 N47 H47B 120.0 . .
H47A N47 H47B 120.0 . .
C53 N48 C49 117.5(3) . .
C53 N48 Cu2 129.1(2) . .
C49 N48 Cu2 113.3(2) . .
N48 C49 C50 122.5(3) . .
N48 C49 C42 115.0(3) . .
C50 C49 C42 122.5(3) . .
C49 C50 C51 119.6(3) . .
C49 C50 H50 120.2 . .
C51 C50 H50 120.2 . .
N54 C51 C52 121.1(3) . .
N54 C51 C50 121.8(3) . .
C52 C51 C50 117.1(3) . .
C53 C52 C51 119.3(3) . .
C53 C52 H52 120.3 . .
C51 C52 H52 120.3 . .
N48 C53 C52 123.9(3) . .
N48 C53 H53 118.0 . .
C52 C53 H53 118.0 . .
C51 N54 H54A 120.0 . .
C51 N54 H54B 120.0 . .
H54A N54 H54B 120.0 . .
C60 N55 C56 118.3(3) . .
C60 N55 Cu2 125.1(2) . .
C56 N55 Cu2 116.5(2) . .
N55 C56 C57 122.3(3) . .
N55 C56 C63 114.4(3) . .
C57 C56 C63 123.3(3) . .
C56 C57 C58 119.4(3) . .
C56 C57 H57 120.3 . .
C58 C57 H57 120.3 . .
N61 C58 C59 121.5(3) . .
N61 C58 C57 121.1(3) . .
C59 C58 C57 117.4(3) . .
C60 C59 C58 119.6(3) . .
C60 C59 H59 120.2 . .
C58 C59 H59 120.2 . .
N55 C60 C59 123.0(3) . .
N55 C60 H60 118.5 . .
C59 C60 H60 118.5 . .
C58 N61 H61A 120.0 . .
C58 N61 H61B 120.0 . .
H61A N61 H61B 120.0 . .
C67 N62 C63 117.0(3) . .
C67 N62 Cu2 128.4(2) . .
C63 N62 Cu2 114.1(2) . .
N62 C63 C64 122.4(3) . .
N62 C63 C56 114.1(3) . .
C64 C63 C56 123.5(3) . .
C63 C64 C65 120.1(3) . .
C63 C64 H64 119.9 . .
C65 C64 H64 119.9 . .
N68 C65 C64 121.7(3) . .
N68 C65 C66 121.7(3) . .
C64 C65 C66 116.6(3) . .
C67 C66 C65 119.4(3) . .
C67 C66 H66 120.3 . .
C65 C66 H66 120.3 . .
N62 C67 C66 124.4(3) . .
N62 C67 H67 117.8 . .
C66 C67 H67 117.8 . .
C65 N68 H68A 120.0 . .
C65 N68 H68B 120.0 . .
H68A N68 H68B 120.0 . .
O69 C70 N71 126.0(4) . .
O69 C70 H70 117.0 . .
N71 C70 H70 117.0 . .
C70 N71 C73 122.5(3) . .
C70 N71 C72 120.2(3) . .
C73 N71 C72 117.2(3) . .
N71 C72 H72A 109.5 . .
N71 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
N71 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
N71 C73 H73A 109.5 . .
N71 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
N71 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
O74 C75 N76 127.0(5) . .
O74 C75 H75 116.5 . .
N76 C75 H75 116.5 . .
C75 N76 C77 122.3(4) . .
C75 N76 C78 120.8(4) . .
C77 N76 C78 116.9(4) . .
N76 C77 H77A 109.5 . .
N76 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
N76 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
N76 C78 H78A 109.5 . .
N76 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
N76 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
O79 C80 N81 126.0(4) . .
O79 C80 H88 117.0 . .
N81 C80 H88 117.0 . .
C80 N81 C82 122.9(3) . .
C80 N81 C83 122.7(3) . .
C82 N81 C83 114.4(3) . .
N81 C82 H82A 109.5 . .
N81 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
N81 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
N81 C83 H83A 109.5 . .
N81 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
N81 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
O87 N84 O85 120.0(3) . .
O87 N84 O86 120.8(3) . .
O85 N84 O86 119.1(3) . .
O89 N88 O91 122.3(3) . .
O89 N88 O90 117.3(3) . .
O91 N88 O90 120.4(3) . .
O92A C93A N94A 128.1(17) . .
O92A C93A H93A 116.0 . .
N94A C93A H93A 116.0 . .
C93A N94A C96A 119.0(13) . .
C93A N94A C95A 123.9(14) . .
C96A N94A C95A 117.1(15) . .
N94A C95A H95A 109.5 . .
N94A C95A H95B 109.5 . .
H95A C95A H95B 109.5 . .
N94A C95A H95C 109.5 . .
H95A C95A H95C 109.5 . .
H95B C95A H95C 109.5 . .
N94A C96A H96A 109.5 . .
N94A C96A H96B 109.5 . .
H96A C96A H96B 109.5 . .
N94A C96A H96C 109.5 . .
H96A C96A H96C 109.5 . .
H96B C96A H96C 109.5 . .
O92B C93B N94B 124.2(10) . .
O92B C93B H93B 117.9 . .
N94B C93B H93B 117.9 . .
C93B N94B C96B 118.6(8) . .
C93B N94B C95B 124.6(9) . .
C96B N94B C95B 116.8(8) . .
N94B C95B H95D 109.5 . .
N94B C95B H95E 109.5 . .
H95D C95B H95E 109.5 . .
N94B C95B H95F 109.5 . .
H95D C95B H95F 109.5 . .
H95E C95B H95F 109.5 . .
N94B C96B H96D 109.5 . .
N94B C96B H96E 109.5 . .
H96D C96B H96E 109.5 . .
N94B C96B H96F 109.5 . .
H96D C96B H96F 109.5 . .
H96E C96B H96F 109.5 . .
C85 N86 C85 179.997(2) 2_665 .
C85 N86 C87 90.5(6) 2_665 .
C85 N86 C87 89.5(6) . .
C85 N86 C87 89.5(6) 2_665 2_665
C85 N86 C87 90.5(6) . 2_665
C87 N86 C87 180.000(2) . 2_665
N86 C85 C87 43.4(4) . 2_665
O84 C87 N86 152.1(11) . .
O84 C87 C85 161.6(10) . 2_665
N86 C87 C85 46.1(4) . 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N15 1.966(3) .
Cu1 N1 1.993(3) .
Cu1 N22 2.027(3) .
Cu1 O29 2.057(2) .
Cu1 N8 2.145(3) .
N1 C6 1.359(4) .
N1 C2 1.361(4) .
Cu2 N55 1.985(3) .
Cu2 N41 1.996(3) .
Cu2 O40 2.041(2) .
Cu2 N62 2.051(3) .
Cu2 N48 2.113(3) .
C2 C3 1.380(4) .
C2 C9 1.494(5) .
C3 C4 1.409(5) .
C3 H3 0.9500 .
C4 N7 1.358(4) .
C4 C5 1.400(5) .
C5 C6 1.376(4) .
C5 H5 0.9500 .
C6 H6 0.9500 .
N7 H7A 0.8800 .
N7 H7B 0.8800 .
N8 C13 1.345(4) .
N8 C9 1.352(4) .
C9 C10 1.386(4) .
C10 C11 1.409(5) .
C10 H10 0.9500 .
C11 N14 1.364(5) .
C11 C12 1.375(5) .
C12 C13 1.385(5) .
C12 H12 0.9500 .
C13 H13 0.9500 .
N14 H14A 0.8800 .
N14 H14B 0.8800 .
N15 C20 1.347(4) .
N15 C16 1.362(4) .
C16 C17 1.389(4) .
C16 C23 1.493(4) .
C17 C18 1.406(4) .
C17 H17 0.9500 .
C18 N21 1.356(4) .
C18 C19 1.418(4) .
C19 C20 1.365(4) .
C19 H19 0.9500 .
C20 H20 0.9500 .
N21 H21A 0.8800 .
N21 H21B 0.8800 .
N22 C27 1.356(4) .
N22 C23 1.365(4) .
C23 C24 1.375(4) .
C24 C25 1.406(4) .
C24 H24 0.9500 .
C25 N28 1.358(4) .
C25 C26 1.415(4) .
C26 C27 1.375(4) .
C26 H26 0.9500 .
C27 H27 0.9500 .
N28 H28A 0.8800 .
N28 H28B 0.8800 .
O29 C30 1.287(4) .
C30 O31 1.241(4) .
C30 C32 1.514(4) .
C32 C33 1.390(5) .
C32 C37 1.405(4) .
C33 C34 1.397(4) .
C33 H33 0.9500 .
C34 C35 1.393(4) .
C34 H34 0.9500 .
C35 C36 1.391(5) .
C35 C38 1.514(4) .
C36 C37 1.393(4) .
C36 H36 0.9500 .
C37 H37 0.9500 .
C38 O39 1.253(4) .
C38 O40 1.274(4) .
N41 C46 1.351(4) .
N41 C42 1.367(4) .
C42 C43 1.367(4) .
C42 C49 1.491(4) .
C43 C44 1.418(5) .
C43 H43 0.9500 .
C44 N47 1.357(4) .
C44 C45 1.396(5) .
C45 C46 1.380(5) .
C45 H45 0.9500 .
C46 H46 0.9500 .
N47 H47A 0.8800 .
N47 H47B 0.8800 .
N48 C53 1.335(4) .
N48 C49 1.362(4) .
C49 C50 1.380(4) .
C50 C51 1.417(4) .
C50 H50 0.9500 .
C51 N54 1.354(4) .
C51 C52 1.395(5) .
C52 C53 1.383(4) .
C52 H52 0.9500 .
C53 H53 0.9500 .
N54 H54A 0.8800 .
N54 H54B 0.8800 .
N55 C60 1.349(4) .
N55 C56 1.356(4) .
C56 C57 1.384(4) .
C56 C63 1.491(4) .
C57 C58 1.410(4) .
C57 H57 0.9500 .
C58 N61 1.359(4) .
C58 C59 1.409(5) .
C59 C60 1.368(5) .
C59 H59 0.9500 .
C60 H60 0.9500 .
N61 H61A 0.8800 .
N61 H61B 0.8800 .
N62 C67 1.346(4) .
N62 C63 1.363(4) .
C63 C64 1.390(4) .
C64 C65 1.409(4) .
C64 H64 0.9500 .
C65 N68 1.348(4) .
C65 C66 1.416(4) .
C66 C67 1.371(4) .
C66 H66 0.9500 .
C67 H67 0.9500 .
N68 H68A 0.8800 .
N68 H68B 0.8800 .
O69 C70 1.237(5) .
C70 N71 1.327(5) .
C70 H70 0.9500 .
N71 C73 1.445(5) .
N71 C72 1.468(5) .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
O74 C75 1.232(6) .
C75 N76 1.319(6) .
C75 H75 0.9500 .
N76 C77 1.434(5) .
N76 C78 1.474(6) .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
O79 C80 1.232(4) .
C80 N81 1.334(5) .
C80 H88 0.9500 .
N81 C82 1.461(5) .
N81 C83 1.464(5) .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
N84 O87 1.247(4) .
N84 O85 1.257(4) .
N84 O86 1.262(4) .
N88 O89 1.225(4) .
N88 O91 1.237(4) .
N88 O90 1.233(4) .
O92A C93A 1.219(18) .
C93A N94A 1.322(13) .
C93A H93A 0.9500 .
N94A C96A 1.434(12) .
N94A C95A 1.452(13) .
C95A H95A 0.9800 .
C95A H95B 0.9800 .
C95A H95C 0.9800 .
C96A H96A 0.9800 .
C96A H96B 0.9800 .
C96A H96C 0.9800 .
O92B C93B 1.224(15) .
C93B N94B 1.321(9) .
C93B H93B 0.9500 .
N94B C96B 1.451(9) .
N94B C95B 1.471(9) .
C95B H95D 0.9800 .
C95B H95E 0.9800 .
C95B H95F 0.9800 .
C96B H96D 0.9800 .
C96B H96E 0.9800 .
C96B H96F 0.9800 .
N86 C85 1.445(9) 2_665
N86 C85 1.445(9) .
N86 C87 1.378(11) .
N86 C87 1.378(11) 2_665
O84 C87 1.315(11) .
C85 C87 2.006(14) 2_665
C87 C85 2.006(14) 2_665
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N15 Cu1 N1 C6 180(100) . .
N22 Cu1 N1 C6 72.2(3) . .
O29 Cu1 N1 C6 -76.3(3) . .
N8 Cu1 N1 C6 -176.9(3) . .
N15 Cu1 N1 C2 -10(4) . .
N22 Cu1 N1 C2 -117.2(2) . .
O29 Cu1 N1 C2 94.3(2) . .
N8 Cu1 N1 C2 -6.2(2) . .
C6 N1 C2 C3 -0.5(4) . .
Cu1 N1 C2 C3 -171.8(2) . .
C6 N1 C2 C9 178.0(3) . .
Cu1 N1 C2 C9 6.7(3) . .
N1 C2 C3 C4 0.9(5) . .
C9 C2 C3 C4 -177.5(3) . .
C2 C3 C4 N7 179.1(3) . .
C2 C3 C4 C5 -0.7(5) . .
N7 C4 C5 C6 -179.5(3) . .
C3 C4 C5 C6 0.3(5) . .
C2 N1 C6 C5 0.0(5) . .
Cu1 N1 C6 C5 170.6(2) . .
C4 C5 C6 N1 0.0(5) . .
N15 Cu1 N8 C13 2.6(3) . .
N1 Cu1 N8 C13 -177.3(3) . .
N22 Cu1 N8 C13 -80.9(3) . .
O29 Cu1 N8 C13 94.7(3) . .
N15 Cu1 N8 C9 -175.4(2) . .
N1 Cu1 N8 C9 4.7(2) . .
N22 Cu1 N8 C9 101.1(2) . .
O29 Cu1 N8 C9 -83.3(2) . .
C13 N8 C9 C10 0.3(4) . .
Cu1 N8 C9 C10 178.6(2) . .
C13 N8 C9 C2 179.1(3) . .
Cu1 N8 C9 C2 -2.7(3) . .
N1 C2 C9 N8 -2.3(4) . .
C3 C2 C9 N8 176.1(3) . .
N1 C2 C9 C10 176.4(3) . .
C3 C2 C9 C10 -5.1(5) . .
N8 C9 C10 C11 0.6(5) . .
C2 C9 C10 C11 -178.1(3) . .
C9 C10 C11 N14 179.0(3) . .
C9 C10 C11 C12 -0.7(5) . .
N14 C11 C12 C13 -179.7(3) . .
C10 C11 C12 C13 0.0(5) . .
C9 N8 C13 C12 -1.1(5) . .
Cu1 N8 C13 C12 -179.0(2) . .
C11 C12 C13 N8 0.9(5) . .
N1 Cu1 N15 C20 71(4) . .
N22 Cu1 N15 C20 178.6(3) . .
O29 Cu1 N15 C20 -33.2(3) . .
N8 Cu1 N15 C20 67.4(3) . .
N1 Cu1 N15 C16 -111(4) . .
N22 Cu1 N15 C16 -3.5(2) . .
O29 Cu1 N15 C16 144.7(2) . .
N8 Cu1 N15 C16 -114.7(2) . .
C20 N15 C16 C17 2.0(4) . .
Cu1 N15 C16 C17 -176.0(2) . .
C20 N15 C16 C23 -175.9(3) . .
Cu1 N15 C16 C23 6.1(3) . .
N15 C16 C17 C18 -3.7(4) . .
C23 C16 C17 C18 174.0(3) . .
C16 C17 C18 N21 -177.0(3) . .
C16 C17 C18 C19 2.1(4) . .
N21 C18 C19 C20 -179.9(3) . .
C17 C18 C19 C20 0.9(4) . .
C16 N15 C20 C19 1.2(5) . .
Cu1 N15 C20 C19 179.1(2) . .
C18 C19 C20 N15 -2.7(5) . .
N15 Cu1 N22 C27 -173.6(3) . .
N1 Cu1 N22 C27 4.7(3) . .
O29 Cu1 N22 C27 110.2(3) . .
N8 Cu1 N22 C27 -77.8(3) . .
N15 Cu1 N22 C23 0.0(2) . .
N1 Cu1 N22 C23 178.3(2) . .
O29 Cu1 N22 C23 -76.2(3) . .
N8 Cu1 N22 C23 95.8(2) . .
C27 N22 C23 C24 -0.6(4) . .
Cu1 N22 C23 C24 -174.9(2) . .
C27 N22 C23 C16 177.4(2) . .
Cu1 N22 C23 C16 3.1(3) . .
N15 C16 C23 N22 -5.9(4) . .
C17 C16 C23 N22 176.3(3) . .
N15 C16 C23 C24 172.1(3) . .
C17 C16 C23 C24 -5.7(5) . .
N22 C23 C24 C25 0.1(5) . .
C16 C23 C24 C25 -177.7(3) . .
C23 C24 C25 N28 179.5(3) . .
C23 C24 C25 C26 0.4(5) . .
N28 C25 C26 C27 -179.5(3) . .
C24 C25 C26 C27 -0.3(5) . .
C23 N22 C27 C26 0.7(4) . .
Cu1 N22 C27 C26 174.2(2) . .
C25 C26 C27 N22 -0.2(5) . .
N15 Cu1 O29 C30 -98.3(2) . .
N1 Cu1 O29 C30 83.3(2) . .
N22 Cu1 O29 C30 -24.9(3) . .
N8 Cu1 O29 C30 162.6(2) . .
Cu1 O29 C30 O31 5.2(4) . .
Cu1 O29 C30 C32 -173.3(2) . .
O31 C30 C32 C33 151.8(3) . .
O29 C30 C32 C33 -29.7(4) . .
O31 C30 C32 C37 -30.0(5) . .
O29 C30 C32 C37 148.6(3) . .
C37 C32 C33 C34 -0.1(5) . .
C30 C32 C33 C34 178.1(3) . .
C32 C33 C34 C35 -3.1(5) . .
C33 C34 C35 C36 3.6(5) . .
C33 C34 C35 C38 -173.5(3) . .
C34 C35 C36 C37 -1.0(5) . .
C38 C35 C36 C37 176.1(3) . .
C35 C36 C37 C32 -2.2(5) . .
C33 C32 C37 C36 2.8(5) . .
C30 C32 C37 C36 -175.5(3) . .
C36 C35 C38 O39 156.3(3) . .
C34 C35 C38 O39 -26.6(4) . .
C36 C35 C38 O40 -25.5(4) . .
C34 C35 C38 O40 151.6(3) . .
O39 C38 O40 Cu2 -4.8(4) . .
C35 C38 O40 Cu2 177.11(18) . .
N55 Cu2 O40 C38 -84.6(2) . .
N41 Cu2 O40 C38 96.5(2) . .
N62 Cu2 O40 C38 -10.2(3) . .
N48 Cu2 O40 C38 176.8(2) . .
N55 Cu2 N41 C46 136.9(19) . .
O40 Cu2 N41 C46 -62.2(3) . .
N62 Cu2 N41 C46 80.4(3) . .
N48 Cu2 N41 C46 -176.8(3) . .
N55 Cu2 N41 C42 -44(2) . .
O40 Cu2 N41 C42 116.4(2) . .
N62 Cu2 N41 C42 -101.0(2) . .
N48 Cu2 N41 C42 1.8(2) . .
C46 N41 C42 C43 -1.0(4) . .
Cu2 N41 C42 C43 -179.8(2) . .
C46 N41 C42 C49 177.4(3) . .
Cu2 N41 C42 C49 -1.3(3) . .
N41 C42 C43 C44 2.0(5) . .
C49 C42 C43 C44 -176.3(3) . .
C42 C43 C44 N47 176.7(3) . .
C42 C43 C44 C45 -0.9(5) . .
N47 C44 C45 C46 -178.6(3) . .
C43 C44 C45 C46 -1.0(5) . .
C42 N41 C46 C45 -1.0(5) . .
Cu2 N41 C46 C45 177.6(3) . .
C44 C45 C46 N41 2.0(5) . .
N55 Cu2 N48 C53 -2.7(3) . .
N41 Cu2 N48 C53 179.6(3) . .
O40 Cu2 N48 C53 90.5(3) . .
N62 Cu2 N48 C53 -85.0(3) . .
N55 Cu2 N48 C49 175.6(2) . .
N41 Cu2 N48 C49 -2.1(2) . .
O40 Cu2 N48 C49 -91.2(2) . .
N62 Cu2 N48 C49 93.4(2) . .
C53 N48 C49 C50 -0.1(4) . .
Cu2 N48 C49 C50 -178.6(2) . .
C53 N48 C49 C42 -179.5(3) . .
Cu2 N48 C49 C42 2.0(3) . .
N41 C42 C49 N48 -0.6(4) . .
C43 C42 C49 N48 177.9(3) . .
N41 C42 C49 C50 -179.9(3) . .
C43 C42 C49 C50 -1.5(5) . .
N48 C49 C50 C51 -0.5(4) . .
C42 C49 C50 C51 178.8(3) . .
C49 C50 C51 N54 -179.5(3) . .
C49 C50 C51 C52 0.7(4) . .
N54 C51 C52 C53 179.8(3) . .
C50 C51 C52 C53 -0.4(4) . .
C49 N48 C53 C52 0.5(5) . .
Cu2 N48 C53 C52 178.8(2) . .
C51 C52 C53 N48 -0.2(5) . .
N41 Cu2 N55 C60 125.4(19) . .
O40 Cu2 N55 C60 -35.5(3) . .
N62 Cu2 N55 C60 -177.7(3) . .
N48 Cu2 N55 C60 79.5(3) . .
N41 Cu2 N55 C56 -57(2) . .
O40 Cu2 N55 C56 141.8(2) . .
N62 Cu2 N55 C56 -0.4(2) . .
N48 Cu2 N55 C56 -103.2(2) . .
C60 N55 C56 C57 1.7(4) . .
Cu2 N55 C56 C57 -175.8(2) . .
C60 N55 C56 C63 -179.1(3) . .
Cu2 N55 C56 C63 3.4(3) . .
N55 C56 C57 C58 -0.7(4) . .
C63 C56 C57 C58 -179.9(3) . .
C56 C57 C58 N61 179.2(3) . .
C56 C57 C58 C59 -0.8(4) . .
N61 C58 C59 C60 -178.7(3) . .
C57 C58 C59 C60 1.3(5) . .
C56 N55 C60 C59 -1.1(5) . .
Cu2 N55 C60 C59 176.1(2) . .
C58 C59 C60 N55 -0.4(5) . .
N55 Cu2 N62 C67 -175.4(3) . .
N41 Cu2 N62 C67 1.9(3) . .
O40 Cu2 N62 C67 107.2(3) . .
N48 Cu2 N62 C67 -79.4(3) . .
N55 Cu2 N62 C63 -3.0(2) . .
N41 Cu2 N62 C63 174.3(2) . .
O40 Cu2 N62 C63 -80.5(2) . .
N48 Cu2 N62 C63 93.0(2) . .
C67 N62 C63 C64 -0.5(4) . .
Cu2 N62 C63 C64 -173.8(2) . .
C67 N62 C63 C56 178.9(3) . .
Cu2 N62 C63 C56 5.6(3) . .
N55 C56 C63 N62 -5.9(4) . .
C57 C56 C63 N62 173.3(3) . .
N55 C56 C63 C64 173.5(3) . .
C57 C56 C63 C64 -7.3(5) . .
N62 C63 C64 C65 0.5(4) . .
C56 C63 C64 C65 -178.8(3) . .
C63 C64 C65 N68 -179.7(3) . .
C63 C64 C65 C66 0.0(4) . .
N68 C65 C66 C67 179.2(3) . .
C64 C65 C66 C67 -0.4(4) . .
C63 N62 C67 C66 0.1(4) . .
Cu2 N62 C67 C66 172.2(2) . .
C65 C66 C67 N62 0.4(5) . .
O69 C70 N71 C73 177.1(4) . .
O69 C70 N71 C72 1.1(6) . .
O74 C75 N76 C77 -3.2(8) . .
O74 C75 N76 C78 178.7(5) . .
O79 C80 N81 C82 -1.3(6) . .
O79 C80 N81 C83 177.2(4) . .
O92A C93A N94A C96A -8(3) . .
O92A C93A N94A C95A 175(2) . .
O92B C93B N94B C96B 179.6(13) . .
O92B C93B N94B C95B -1(2) . .
C85 N86 C85 C87 64(11) 2_665 2_665
C87 N86 C85 C87 180.000(1) . 2_665
C85 N86 C87 O84 -175(2) 2_665 .
C85 N86 C87 O84 5(2) . .
C87 N86 C87 O84 49(100) 2_665 .
C85 N86 C87 C85 180.002(2) . 2_665
C87 N86 C87 C85 -136(100) 2_665 2_665
