#------------------------------------------------------------------------------
#$Date: 2019-11-24 08:16:52 +0100 (dom 24 de nov de 2019) $
#$Revision: 237434 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/71/7237125.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_7237125
loop_
_publ_author_name
'Szimhardt, Norbert'
'Wurzenberger, Maximilian H. H.'
'Klapötke, Thomas M.'
'Lechner, Jasmin T.'
'Reichherzer, Hannes'
'Unger, Cornelia C.'
'Stierstorfer, Jörg'
_publ_section_title
;
 Highly functional energetic complexes: stability tuning through
 coordination diversity of isomeric propyl-linked ditetrazoles
;
_journal_issue                   15
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              6565
_journal_paper_doi               10.1039/C8TA01412D
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C30 H48 Cu2 N48, 4(Cl O4)'
_chemical_formula_sum            'C30 H48 Cl4 Cu2 N48 O16'
_chemical_formula_weight         1606.04
_chemical_name_common
'1,2-ditetrazolylpropane copper(II) perchlorate'
_chemical_name_systematic
;
1,2-ditetrazolylpropane copper(II) perchlorate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date
;
'Thu Jun 02 09:16:08 2016'
;
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-01-12 deposited with the CCDC.
2018-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                99.253(4)
_cell_angle_beta                 102.001(4)
_cell_angle_gamma                114.596(5)
_cell_formula_units_Z            2
_cell_length_a                   13.2260(6)
_cell_length_b                   13.7860(8)
_cell_length_c                   20.2220(8)
_cell_measurement_reflns_used    5758
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.7360
_cell_measurement_theta_min      4.3570
_cell_volume                     3150.0(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9809
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -62.00   -7.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2931  -57.0000   60.0000 55

#__ type_ start__ end____ width___ exp.time_
  2 omega  -45.00   20.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2931   38.0000 -150.0000 65

#__ type_ start__ end____ width___ exp.time_
  3 omega  -19.00   23.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2931  -99.0000 -180.0000 42

#__ type_ start__ end____ width___ exp.time_
  4 omega  -25.00    0.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2931  -99.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
  5 omega   15.00   66.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3869   38.0000    0.0000 51

#__ type_ start__ end____ width___ exp.time_
  6 omega  -46.00   44.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3869  -57.0000 -120.0000 90

#__ type_ start__ end____ width___ exp.time_
  7 omega    0.00   92.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3869   57.0000   30.0000 92

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0163229000
_diffrn_orient_matrix_UB_12      -0.0407572000
_diffrn_orient_matrix_UB_13      -0.0123698000
_diffrn_orient_matrix_UB_21      0.0490297000
_diffrn_orient_matrix_UB_22      0.0235441000
_diffrn_orient_matrix_UB_23      0.0306577000
_diffrn_orient_matrix_UB_31      -0.0341838000
_diffrn_orient_matrix_UB_32      -0.0354253000
_diffrn_orient_matrix_UB_33      0.0173424000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22717
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         4.151
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.947
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_description       stab
_exptl_crystal_F_000             1636
_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.163
_refine_diff_density_max         2.982
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     925
_refine_ls_number_reflns         12300
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0844P)²+10.5040P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1665
_refine_ls_wR_factor_ref         0.1860
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9173
_reflns_number_total             12300
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ta01412d2.cif
_cod_data_source_block           lx280
_cod_database_code               7237125
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.802
_shelx_estimated_absorpt_t_max   0.861
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.74948(5) 0.19787(5) 0.50119(3) 0.01927(15) Uani 1 1 d . . . . .
Cu2 Cu 0.26541(5) 0.25439(4) 0.01769(3) 0.01850(15) Uani 1 1 d . . . . .
N12 N 0.7387(3) 0.0239(3) 0.4699(2) 0.0222(8) Uani 1 1 d . . . . .
N11 N 0.6630(4) -0.0499(3) 0.4078(2) 0.0261(9) Uani 1 1 d . . . . .
N10 N 0.6425(4) -0.1495(3) 0.4097(2) 0.0257(9) Uani 1 1 d . . . . .
N9 N 0.7065(3) -0.1404(3) 0.4740(2) 0.0214(8) Uani 1 1 d . . . . .
N14 N 0.9126(3) -0.2876(3) 0.4093(2) 0.0196(8) Uani 1 1 d . . . . .
N13 N 0.9186(4) -0.3412(3) 0.3506(2) 0.0250(9) Uani 1 1 d . . . . .
N15 N 1.0096(3) -0.2385(3) 0.4612(2) 0.0231(9) Uani 1 1 d . . . . .
N16 N 1.0849(3) -0.2622(3) 0.4366(2) 0.0216(8) Uani 1 1 d . . . . .
N4 N 0.6972(3) 0.1660(3) 0.58698(19) 0.0214(8) Uani 1 1 d . . . . .
N1 N 0.6374(4) 0.1683(4) 0.6804(2) 0.0369(11) Uani 1 1 d . . . . .
N3 N 0.7569(4) 0.1334(3) 0.6311(2) 0.0268(9) Uani 1 1 d . . . . .
N2 N 0.7197(4) 0.1366(4) 0.6855(2) 0.0285(10) Uani 1 1 d . . . . .
N20 N 0.8073(3) 0.2374(3) 0.4189(2) 0.0225(8) Uani 1 1 d . . . . .
N19 N 0.7927(4) 0.3158(3) 0.3950(2) 0.0250(9) Uani 1 1 d . . . . .
N17 N 0.8758(4) 0.2502(4) 0.3279(2) 0.0270(9) Uani 1 1 d . . . . .
N18 N 0.8343(3) 0.3208(3) 0.3413(2) 0.0214(8) Uani 1 1 d . . . . .
N21 N 0.6081(3) 0.3645(3) 0.13396(19) 0.0187(8) Uani 1 1 d . . . . .
N22 N 0.6078(4) 0.3174(4) 0.0700(2) 0.0280(9) Uani 1 1 d . . . . .
N23 N 0.5018(4) 0.2734(4) 0.0288(2) 0.0269(9) Uani 1 1 d . . . . .
N24 N 0.4326(3) 0.2897(3) 0.0656(2) 0.0206(8) Uani 1 1 d . . . . .
N30 N 0.8232(4) 0.8603(3) 0.8167(2) 0.0240(9) Uani 1 1 d . . . . .
N31 N 0.7721(4) 0.8501(3) 0.8649(2) 0.0227(8) Uani 1 1 d . . . . .
N29 N 0.8648(3) 0.7864(3) 0.81342(19) 0.0189(8) Uani 1 1 d . . . . .
N32 N 0.7812(3) 0.7698(3) 0.89371(19) 0.0188(8) Uani 1 1 d . . . . .
N25 N 0.7109(4) 0.5192(4) 0.5606(2) 0.0309(10) Uani 1 1 d . . . . .
N28 N 0.7527(4) 0.3794(3) 0.5411(2) 0.0283(9) Uani 1 1 d . . . . .
N26 N 0.7684(4) 0.5102(3) 0.6194(2) 0.0225(8) Uani 1 1 d . . . . .
N27 N 0.7954(4) 0.4283(4) 0.6095(2) 0.0311(10) Uani 1 1 d . . . . .
N41 N 0.3486(5) 0.6164(4) 0.0865(3) 0.0483(14) Uani 1 1 d . . . . .
N44 N 0.3216(4) 0.4446(3) 0.0629(2) 0.0277(9) Uani 1 1 d . . . . .
N42 N 0.3810(4) 0.5894(4) 0.1435(2) 0.0333(11) Uani 1 1 d . . . . .
N43 N 0.3662(4) 0.4883(3) 0.1321(2) 0.0311(10) Uani 1 1 d . . . . .
N34 N 0.1121(4) -0.1163(4) -0.0682(2) 0.0315(10) Uani 1 1 d . . . . .
N35 N 0.1107(4) -0.0221(3) -0.0625(2) 0.0293(10) Uani 1 1 d . . . . .
N36 N 0.2150(4) 0.0628(3) -0.0195(2) 0.0222(8) Uani 1 1 d . . . . .
N33 N 0.2172(4) -0.0937(3) -0.0280(2) 0.0228(8) Uani 1 1 d . . . . .
C6 C 0.7638(4) -0.0349(4) 0.5095(2) 0.0234(10) Uani 1 1 d . . . . .
H6 H 0.8152 -0.0056 0.5563 0.028 Uiso 1 1 calc R U . . .
C7 C 0.7016(5) -0.2396(4) 0.4952(3) 0.0301(11) Uani 1 1 d . . . . .
H7A H 0.6295 -0.3063 0.4646 0.036 Uiso 1 1 calc R U . . .
H7B H 0.6995 -0.2317 0.5443 0.036 Uiso 1 1 calc R U . . .
C8 C 0.8078(5) -0.2535(4) 0.4891(3) 0.0261(11) Uani 1 1 d . . . . .
H8A H 0.8797 -0.1853 0.5182 0.031 Uiso 1 1 calc R U . . .
H8B H 0.8073 -0.3160 0.5075 0.031 Uiso 1 1 calc R U . . .
C9 C 0.8093(4) -0.2758(4) 0.4137(3) 0.0244(10) Uani 1 1 d . . . . .
H9A H 0.7382 -0.3447 0.3845 0.029 Uiso 1 1 calc R U . . .
H9B H 0.8092 -0.2138 0.3949 0.029 Uiso 1 1 calc R U . . .
C10 C 1.0272(4) -0.3246(4) 0.3694(3) 0.0263(11) Uani 1 1 d . . . . .
H10 H 1.0608 -0.3530 0.3393 0.032 Uiso 1 1 calc R U . . .
C2 C 0.7711(5) 0.1120(5) 0.7491(3) 0.0420(15) Uani 1 1 d . . . . .
H2A H 0.8337 0.0942 0.7415 0.050 Uiso 1 1 calc R U . . .
H2B H 0.8072 0.1792 0.7896 0.050 Uiso 1 1 calc R U . . .
C1 C 0.6247(5) 0.1866(4) 0.6177(3) 0.0289(11) Uani 1 1 d . . . . .
H1 H 0.5715 0.2111 0.5971 0.035 Uiso 1 1 calc R U . . .
C11 C 0.8578(4) 0.1985(4) 0.3777(2) 0.0246(10) Uani 1 1 d . . . . .
H11 H 0.8779 0.1411 0.3835 0.029 Uiso 1 1 calc R U . . .
C12 C 0.8282(4) 0.3967(4) 0.2994(3) 0.0258(11) Uani 1 1 d . . . . .
H12A H 0.9027 0.4322 0.2885 0.031 Uiso 1 1 calc R U . . .
H12B H 0.8178 0.4560 0.3271 0.031 Uiso 1 1 calc R U . . .
C13 C 0.7281(4) 0.3363(4) 0.2313(2) 0.0238(10) Uani 1 1 d . . . . .
H13A H 0.6548 0.2930 0.2414 0.029 Uiso 1 1 calc R U . . .
H13B H 0.7435 0.2840 0.2004 0.029 Uiso 1 1 calc R U . . .
C14 C 0.7152(4) 0.4200(4) 0.1943(3) 0.0247(10) Uani 1 1 d . . . . .
H14A H 0.7121 0.4789 0.2277 0.030 Uiso 1 1 calc R U . . .
H14B H 0.7838 0.4553 0.1778 0.030 Uiso 1 1 calc R U . . .
C15 C 0.5010(4) 0.3467(4) 0.1309(3) 0.0234(10) Uani 1 1 d . . . . .
H15 H 0.4771 0.3706 0.1688 0.028 Uiso 1 1 calc R U . . .
C20 C 0.8377(4) 0.7313(4) 0.8606(2) 0.0189(9) Uani 1 1 d . . . . .
H20 H 0.8562 0.6739 0.8689 0.023 Uiso 1 1 calc R U . . .
C19 C 0.9322(4) 0.7796(4) 0.7652(2) 0.0231(10) Uani 1 1 d . . . . .
H19A H 0.9866 0.7520 0.7850 0.028 Uiso 1 1 calc R U . . .
H19B H 0.9797 0.8552 0.7617 0.028 Uiso 1 1 calc R U . . .
C18 C 0.8560(4) 0.7039(4) 0.6915(2) 0.0229(10) Uani 1 1 d . . . . .
H18A H 0.7941 0.7244 0.6742 0.028 Uiso 1 1 calc R U . . .
H18B H 0.9044 0.7152 0.6593 0.028 Uiso 1 1 calc R U . . .
C17 C 0.8000(5) 0.5825(4) 0.6899(2) 0.0265(11) Uani 1 1 d . . . . .
H17A H 0.8551 0.5688 0.7237 0.032 Uiso 1 1 calc R U . . .
H17B H 0.7291 0.5642 0.7048 0.032 Uiso 1 1 calc R U . . .
C16 C 0.7029(5) 0.4368(4) 0.5132(3) 0.0295(11) Uani 1 1 d . . . . .
H16 H 0.6657 0.4197 0.4643 0.035 Uiso 1 1 calc R U . . .
C26 C 0.3116(6) 0.5240(4) 0.0363(3) 0.0397(14) Uani 1 1 d . . . . .
H26 H 0.2817 0.5153 -0.0124 0.048 Uiso 1 1 calc R U . . .
C27 C 0.4216(6) 0.6638(5) 0.2157(3) 0.0472(17) Uani 1 1 d . . . . .
H27A H 0.3558 0.6750 0.2242 0.057 Uiso 1 1 calc R U . . .
H27B H 0.4419 0.6255 0.2496 0.057 Uiso 1 1 calc R U . . .
C21 C 0.2787(4) 0.0147(4) 0.0011(3) 0.0259(11) Uani 1 1 d . . . . .
H21 H 0.3565 0.0520 0.0320 0.031 Uiso 1 1 calc R U . . .
C22 C 0.2544(5) -0.1801(4) -0.0258(3) 0.0337(12) Uani 1 1 d . . . . .
H22A H 0.2095 -0.2406 -0.0702 0.040 Uiso 1 1 calc R U . . .
H22B H 0.3380 -0.1480 -0.0231 0.040 Uiso 1 1 calc R U . . .
Cl1 Cl 0.57410(13) 0.03194(11) 0.15589(7) 0.0383(3) Uani 1 1 d . . . . .
O1 O 0.6843(6) 0.0515(7) 0.1450(3) 0.100(2) Uani 1 1 d . . . . .
O2 O 0.5968(4) 0.0686(4) 0.2290(2) 0.0540(12) Uani 1 1 d . . . . .
O3 O 0.4973(8) -0.0803(5) 0.1279(4) 0.137(4) Uani 1 1 d . . . . .
O4 O 0.5315(5) 0.0965(4) 0.1222(3) 0.0662(15) Uani 1 1 d . . . . .
Cl2 Cl 0.50444(13) 0.42467(11) 0.32966(7) 0.0388(3) Uani 1 1 d . . . . .
O5 O 0.6054(6) 0.4321(11) 0.3279(5) 0.207(7) Uani 1 1 d . . . . .
O6 O 0.4662(8) 0.3542(6) 0.3786(4) 0.119(3) Uani 1 1 d . . . . .
O7 O 0.5050(5) 0.5186(5) 0.3655(4) 0.103(3) Uani 1 1 d . . . . .
O8 O 0.4106(4) 0.3638(4) 0.2669(2) 0.0478(11) Uani 1 1 d . . . . .
Cl3 Cl 0.04384(11) 0.52319(11) 0.17073(6) 0.0304(3) Uani 1 1 d . . . . .
O9 O 0.1229(4) 0.5038(4) 0.1409(3) 0.0559(12) Uani 1 1 d . . . . .
O10 O 0.1089(7) 0.6150(6) 0.2315(3) 0.106(3) Uani 1 1 d . . . . .
O11 O -0.0199(4) 0.4284(6) 0.1915(3) 0.089(2) Uani 1 1 d . . . . .
O12 O -0.0336(4) 0.5422(5) 0.1202(3) 0.0612(14) Uani 1 1 d . . . . .
Cl4 Cl 0.02192(11) 0.02612(10) 0.67294(7) 0.0340(3) Uani 1 1 d . . . . .
N5 N 0.5585(3) -0.1118(3) 0.64965(19) 0.0225(8) Uani 1 1 d . . . . .
N45 N 0.6574(4) 0.7396(4) 0.1705(2) 0.0279(9) Uani 1 1 d . . . . .
C4 C 0.6361(5) -0.0944(5) 0.7193(3) 0.0309(12) Uani 1 1 d . . . . .
H4A H 0.7014 -0.1084 0.7127 0.037 Uiso 1 1 calc R U . . .
H4B H 0.5918 -0.1492 0.7420 0.037 Uiso 1 1 calc R U . . .
N46 N 0.6552(5) 0.6413(5) 0.1528(3) 0.0482(14) Uani 1 1 d . . . . .
C29 C 0.6396(5) 0.7796(5) 0.2377(3) 0.0393(14) Uani 1 1 d . . . . .
H29A H 0.7003 0.8575 0.2603 0.047 Uiso 1 1 calc R U . . .
H29B H 0.6512 0.7349 0.2694 0.047 Uiso 1 1 calc R U . . .
C3 C 0.6848(6) 0.0187(5) 0.7669(3) 0.0480(16) Uani 1 1 d . . . . .
H3A H 0.6188 0.0342 0.7693 0.058 Uiso 1 1 calc R U . . .
H3B H 0.7218 0.0181 0.8146 0.058 Uiso 1 1 calc R U . . .
N7 N 0.4992(4) -0.1536(4) 0.5383(2) 0.0293(10) Uani 1 1 d . . . . .
N6 N 0.5868(4) -0.1337(4) 0.5907(2) 0.0323(10) Uani 1 1 d . . . . .
N38 N 0.0465(4) -0.2537(3) 0.0429(2) 0.0229(9) Uani 1 1 d . . . . .
N37 N 0.0828(4) -0.1617(4) 0.0934(2) 0.0349(11) Uani 1 1 d . . . . .
C5 C 0.4535(4) -0.1180(4) 0.6313(2) 0.0221(10) Uani 1 1 d . . . . .
H5 H 0.4132 -0.1051 0.6628 0.027 Uiso 1 1 calc R U . . .
C24 C 0.1197(5) -0.3075(5) 0.0325(3) 0.0316(12) Uani 1 1 d . . . . .
H24A H 0.0805 -0.3656 -0.0131 0.038 Uiso 1 1 calc R U . . .
H24B H 0.1273 -0.3443 0.0701 0.038 Uiso 1 1 calc R U . . .
N8 N 0.4141(3) -0.1450(3) 0.56195(19) 0.0203(8) Uani 1 1 d . . . . .
N39 N -0.0619(3) -0.2952(3) 0.0042(2) 0.0235(9) Uani 1 1 d . . . . .
N47 N 0.6784(5) 0.6335(4) 0.0936(3) 0.0429(13) Uani 1 1 d . . . . .
C30 C 0.6821(5) 0.7910(4) 0.1220(3) 0.0291(11) Uani 1 1 d . . . . .
H30 H 0.6890 0.8625 0.1222 0.035 Uiso 1 1 calc R U . . .
C25 C -0.0115(5) -0.1477(5) 0.0833(3) 0.0318(12) Uani 1 1 d . . . . .
H25 H -0.0159 -0.0881 0.1112 0.038 Uiso 1 1 calc R U . . .
N40 N -0.1003(3) -0.2274(3) 0.02905(19) 0.0197(8) Uani 1 1 d . . . . .
N48 N 0.6957(4) 0.7259(3) 0.0730(2) 0.0234(9) Uani 1 1 d . . . . .
O13 O -0.0912(5) -0.0652(5) 0.6533(3) 0.088(2) Uani 1 1 d . . . . .
O14 O 0.0085(8) 0.1190(6) 0.6670(4) 0.070(3) Uani 0.811(11) 1 d . . P A 1
O15 O 0.0872(7) 0.0163(6) 0.6244(5) 0.089(3) Uani 0.811(11) 1 d . . P A 1
O16 O 0.0845(6) 0.0399(8) 0.7424(4) 0.093(4) Uani 0.811(11) 1 d . . P A 1
O15B O 0.0851(16) -0.0198(17) 0.6940(14) 0.029(6) Uani 0.189(11) 1 d . . P A 2
O16B O 0.051(3) 0.119(3) 0.734(2) 0.11(2) Uani 0.189(11) 1 d . . P A 2
O14B O 0.032(3) 0.086(3) 0.6258(17) 0.069(10) Uiso 0.189(11) 1 d . . P A 2
C23 C 0.2388(7) -0.2277(7) 0.0334(5) 0.067(2) Uani 1 1 d . . . . .
H23A H 0.2714 -0.1649 0.0763 0.081 Uiso 1 1 calc R U . . .
H23B H 0.2880 -0.2655 0.0390 0.081 Uiso 1 1 calc R U . . .
C28 C 0.5233(6) 0.7742(6) 0.2308(4) 0.0552(18) Uani 1 1 d . . . . .
H28A H 0.5288 0.8216 0.2751 0.066 Uiso 1 1 calc R U . . .
H28B H 0.5067 0.8078 0.1928 0.066 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.1484 0.1585 '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'
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'
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
N16 Cu1 N8 175.64(16) 2_756 2_656
N16 Cu1 N20 90.41(16) 2_756 .
N8 Cu1 N20 87.68(16) 2_656 .
N16 Cu1 N4 87.67(16) 2_756 .
N8 Cu1 N4 94.09(16) 2_656 .
N20 Cu1 N4 177.12(16) . .
N16 Cu1 N12 91.19(15) 2_756 .
N8 Cu1 N12 92.77(15) 2_656 .
N20 Cu1 N12 91.23(15) . .
N4 Cu1 N12 90.95(15) . .
N24 Cu2 N48 90.31(16) . 2_665
N24 Cu2 N40 177.08(15) . 2
N48 Cu2 N40 89.51(16) 2_665 2
N24 Cu2 N32 92.01(15) . 2_666
N48 Cu2 N32 177.47(16) 2_665 2_666
N40 Cu2 N32 88.23(15) 2 2_666
N24 Cu2 N44 87.72(15) . .
N48 Cu2 N44 93.66(15) 2_665 .
N40 Cu2 N44 89.39(15) 2 .
N32 Cu2 N44 87.45(15) 2_666 .
N24 Cu2 N36 89.68(15) . .
N48 Cu2 N36 89.51(15) 2_665 .
N40 Cu2 N36 93.23(15) 2 .
N32 Cu2 N36 89.49(14) 2_666 .
N44 Cu2 N36 175.91(15) . .
C6 N12 N11 105.9(4) . .
C6 N12 Cu1 130.2(3) . .
N11 N12 Cu1 119.9(3) . .
N10 N11 N12 110.1(4) . .
N11 N10 N9 106.6(4) . .
C6 N9 N10 108.2(4) . .
C6 N9 C7 130.6(4) . .
N10 N9 C7 121.2(4) . .
N15 N14 N13 114.6(4) . .
N15 N14 C9 122.2(4) . .
N13 N14 C9 123.0(4) . .
C10 N13 N14 102.1(4) . .
N14 N15 N16 105.1(4) . .
N15 N16 C10 106.6(4) . .
N15 N16 Cu1 119.0(3) . 2_756
C10 N16 Cu1 134.3(3) . 2_756
N3 N4 C1 107.1(4) . .
N3 N4 Cu1 117.4(3) . .
C1 N4 Cu1 134.5(4) . .
C1 N1 N2 102.3(4) . .
N2 N3 N4 105.2(4) . .
N3 N2 N1 114.6(4) . .
N3 N2 C2 121.7(5) . .
N1 N2 C2 123.7(4) . .
N19 N20 C11 106.8(4) . .
N19 N20 Cu1 118.6(3) . .
C11 N20 Cu1 134.5(3) . .
N18 N19 N20 105.2(4) . .
N18 N17 C11 101.7(4) . .
N19 N18 N17 114.7(4) . .
N19 N18 C12 120.7(4) . .
N17 N18 C12 124.6(4) . .
C15 N21 N22 108.9(4) . .
C15 N21 C14 129.8(4) . .
N22 N21 C14 121.2(4) . .
N23 N22 N21 106.8(4) . .
N22 N23 N24 109.6(4) . .
C15 N24 N23 106.7(4) . .
C15 N24 Cu2 130.3(3) . .
N23 N24 Cu2 122.1(3) . .
N31 N30 N29 107.1(4) . .
N30 N31 N32 109.3(4) . .
C20 N29 N30 108.6(4) . .
C20 N29 C19 130.4(4) . .
N30 N29 C19 120.9(4) . .
C20 N32 N31 106.7(4) . .
C20 N32 Cu2 131.2(3) . 2_666
N31 N32 Cu2 121.3(3) . 2_666
C16 N25 N26 101.5(4) . .
N27 N28 C16 105.6(4) . .
N27 N26 N25 113.8(4) . .
N27 N26 C17 121.6(4) . .
N25 N26 C17 124.6(4) . .
N26 N27 N28 106.0(4) . .
N42 N41 C26 102.3(5) . .
N43 N44 C26 106.2(4) . .
N43 N44 Cu2 117.8(3) . .
C26 N44 Cu2 135.8(4) . .
N43 N42 N41 114.3(4) . .
N43 N42 C27 122.2(5) . .
N41 N42 C27 123.4(5) . .
N42 N43 N44 105.7(4) . .
N35 N34 N33 106.2(4) . .
N34 N35 N36 110.8(4) . .
C21 N36 N35 104.9(4) . .
C21 N36 Cu2 127.4(3) . .
N35 N36 Cu2 127.5(3) . .
C21 N33 N34 108.9(4) . .
C21 N33 C22 129.0(4) . .
N34 N33 C22 121.8(4) . .
N9 C6 N12 109.2(4) . .
N9 C6 H6 125.4 . .
N12 C6 H6 125.4 . .
N9 C7 C8 110.1(4) . .
N9 C7 H7A 109.6 . .
C8 C7 H7A 109.6 . .
N9 C7 H7B 109.6 . .
C8 C7 H7B 109.6 . .
H7A C7 H7B 108.2 . .
C9 C8 C7 111.7(4) . .
C9 C8 H8A 109.3 . .
C7 C8 H8A 109.3 . .
C9 C8 H8B 109.3 . .
C7 C8 H8B 109.3 . .
H8A C8 H8B 108.0 . .
N14 C9 C8 110.7(4) . .
N14 C9 H9A 109.5 . .
C8 C9 H9A 109.5 . .
N14 C9 H9B 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 108.1 . .
N13 C10 N16 111.7(4) . .
N13 C10 H10 124.2 . .
N16 C10 H10 124.2 . .
C3 C2 N2 113.3(5) . .
C3 C2 H2A 108.9 . .
N2 C2 H2A 108.9 . .
C3 C2 H2B 108.9 . .
N2 C2 H2B 108.9 . .
H2A C2 H2B 107.7 . .
N1 C1 N4 110.9(5) . .
N1 C1 H1 124.6 . .
N4 C1 H1 124.6 . .
N17 C11 N20 111.7(4) . .
N17 C11 H11 124.2 . .
N20 C11 H11 124.2 . .
N18 C12 C13 111.4(4) . .
N18 C12 H12A 109.3 . .
C13 C12 H12A 109.3 . .
N18 C12 H12B 109.3 . .
C13 C12 H12B 109.3 . .
H12A C12 H12B 108.0 . .
C12 C13 C14 109.6(4) . .
C12 C13 H13A 109.8 . .
C14 C13 H13A 109.8 . .
C12 C13 H13B 109.8 . .
C14 C13 H13B 109.8 . .
H13A C13 H13B 108.2 . .
N21 C14 C13 110.1(4) . .
N21 C14 H14A 109.6 . .
C13 C14 H14A 109.6 . .
N21 C14 H14B 109.6 . .
C13 C14 H14B 109.6 . .
H14A C14 H14B 108.1 . .
N21 C15 N24 108.0(4) . .
N21 C15 H15 126.0 . .
N24 C15 H15 126.0 . .
N32 C20 N29 108.3(4) . .
N32 C20 H20 125.9 . .
N29 C20 H20 125.9 . .
N29 C19 C18 113.3(4) . .
N29 C19 H19A 108.9 . .
C18 C19 H19A 108.9 . .
N29 C19 H19B 108.9 . .
C18 C19 H19B 108.9 . .
H19A C19 H19B 107.7 . .
C17 C18 C19 112.2(4) . .
C17 C18 H18A 109.2 . .
C19 C18 H18A 109.2 . .
C17 C18 H18B 109.2 . .
C19 C18 H18B 109.2 . .
H18A C18 H18B 107.9 . .
N26 C17 C18 111.5(4) . .
N26 C17 H17A 109.3 . .
C18 C17 H17A 109.3 . .
N26 C17 H17B 109.3 . .
C18 C17 H17B 109.3 . .
H17A C17 H17B 108.0 . .
N25 C16 N28 113.0(4) . .
N25 C16 H16 123.5 . .
N28 C16 H16 123.5 . .
N41 C26 N44 111.5(6) . .
N41 C26 H26 124.3 . .
N44 C26 H26 124.3 . .
C28 C27 N42 116.1(5) . .
C28 C27 H27A 108.3 . .
N42 C27 H27A 108.3 . .
C28 C27 H27B 108.3 . .
N42 C27 H27B 108.3 . .
H27A C27 H27B 107.4 . .
N36 C21 N33 109.2(4) . .
N36 C21 H21 125.4 . .
N33 C21 H21 125.4 . .
C23 C22 N33 114.1(5) . .
C23 C22 H22A 108.7 . .
N33 C22 H22A 108.7 . .
C23 C22 H22B 108.7 . .
N33 C22 H22B 108.7 . .
H22A C22 H22B 107.6 . .
O3 Cl1 O2 112.8(5) . .
O3 Cl1 O4 110.9(4) . .
O2 Cl1 O4 109.2(3) . .
O3 Cl1 O1 108.3(6) . .
O2 Cl1 O1 106.4(3) . .
O4 Cl1 O1 109.0(4) . .
O5 Cl2 O7 116.8(5) . .
O5 Cl2 O8 116.4(4) . .
O7 Cl2 O8 114.1(4) . .
O5 Cl2 O6 106.1(8) . .
O7 Cl2 O6 98.0(5) . .
O8 Cl2 O6 101.7(4) . .
O9 Cl3 O11 108.1(4) . .
O9 Cl3 O10 108.1(4) . .
O11 Cl3 O10 108.6(4) . .
O9 Cl3 O12 109.8(3) . .
O11 Cl3 O12 110.1(3) . .
O10 Cl3 O12 112.0(4) . .
O15B Cl4 O14B 127.9(18) . .
O14 Cl4 O16 111.4(6) . .
O15B Cl4 O13 100.5(9) . .
O14B Cl4 O13 111.6(13) . .
O14 Cl4 O13 107.5(5) . .
O16 Cl4 O13 110.0(3) . .
O14 Cl4 O15 104.1(4) . .
O16 Cl4 O15 110.9(6) . .
O13 Cl4 O15 112.9(5) . .
O15B Cl4 O16B 105.9(18) . .
O14B Cl4 O16B 96(2) . .
O13 Cl4 O16B 116.3(18) . .
C5 N5 N6 108.4(4) . .
C5 N5 C4 130.6(4) . .
N6 N5 C4 120.8(4) . .
C30 N45 N46 109.3(4) . .
C30 N45 C29 129.0(5) . .
N46 N45 C29 121.6(4) . .
N5 C4 C3 113.7(5) . .
N5 C4 H4A 108.8 . .
C3 C4 H4A 108.8 . .
N5 C4 H4B 108.8 . .
C3 C4 H4B 108.8 . .
H4A C4 H4B 107.7 . .
N47 N46 N45 106.4(4) . .
N45 C29 C28 115.1(5) . .
N45 C29 H29A 108.5 . .
C28 C29 H29A 108.5 . .
N45 C29 H29B 108.5 . .
C28 C29 H29B 108.5 . .
H29A C29 H29B 107.5 . .
C2 C3 C4 117.8(6) . .
C2 C3 H3A 107.9 . .
C4 C3 H3A 107.9 . .
C2 C3 H3B 107.9 . .
C4 C3 H3B 107.9 . .
H3A C3 H3B 107.2 . .
N6 N7 N8 110.1(4) . .
N7 N6 N5 106.8(4) . .
N39 N38 N37 114.2(4) . .
N39 N38 C24 122.4(4) . .
N37 N38 C24 123.4(4) . .
C25 N37 N38 101.6(4) . .
N8 C5 N5 108.5(4) . .
N8 C5 H5 125.8 . .
N5 C5 H5 125.8 . .
N38 C24 C23 112.8(5) . .
N38 C24 H24A 109.0 . .
C23 C24 H24A 109.0 . .
N38 C24 H24B 109.0 . .
C23 C24 H24B 109.0 . .
H24A C24 H24B 107.8 . .
C5 N8 N7 106.3(4) . .
C5 N8 Cu1 129.2(3) . 2_656
N7 N8 Cu1 123.3(3) . 2_656
N38 N39 N40 105.7(4) . .
N46 N47 N48 110.1(4) . .
N45 C30 N48 108.0(5) . .
N45 C30 H30 126.0 . .
N48 C30 H30 126.0 . .
N37 C25 N40 112.1(4) . .
N37 C25 H25 124.0 . .
N40 C25 H25 124.0 . .
N39 N40 C25 106.4(4) . .
N39 N40 Cu2 120.4(3) . 2
C25 N40 Cu2 133.2(3) . 2
C30 N48 N47 106.1(4) . .
C30 N48 Cu2 131.8(3) . 2_665
N47 N48 Cu2 122.1(3) . 2_665
C22 C23 C24 120.2(7) . .
C22 C23 H23A 107.3 . .
C24 C23 H23A 107.3 . .
C22 C23 H23B 107.3 . .
C24 C23 H23B 107.3 . .
H23A C23 H23B 106.9 . .
C27 C28 C29 118.0(6) . .
C27 C28 H28A 107.8 . .
C29 C28 H28A 107.8 . .
C27 C28 H28B 107.8 . .
C29 C28 H28B 107.8 . .
H28A C28 H28B 107.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N16 2.012(4) 2_756
Cu1 N8 2.020(4) 2_656
Cu1 N20 2.031(4) .
Cu1 N4 2.042(4) .
Cu1 N12 2.316(4) .
Cu2 N24 2.032(4) .
Cu2 N48 2.034(4) 2_665
Cu2 N40 2.038(4) 2
Cu2 N32 2.045(4) 2_666
Cu2 N44 2.364(4) .
Cu2 N36 2.382(4) .
N12 C6 1.315(6) .
N12 N11 1.353(5) .
N11 N10 1.293(6) .
N10 N9 1.351(6) .
N9 C6 1.313(6) .
N9 C7 1.478(6) .
N14 N15 1.302(5) .
N14 N13 1.329(5) .
N14 C9 1.460(6) .
N13 C10 1.315(6) .
N15 N16 1.331(5) .
N16 C10 1.347(6) .
N16 Cu1 2.012(4) 2_756
N4 N3 1.324(6) .
N4 C1 1.343(6) .
N1 C1 1.323(7) .
N1 N2 1.323(7) .
N3 N2 1.297(6) .
N2 C2 1.484(7) .
N20 N19 1.320(6) .
N20 C11 1.346(6) .
N19 N18 1.315(5) .
N17 N18 1.321(6) .
N17 C11 1.330(6) .
N18 C12 1.466(6) .
N21 C15 1.318(6) .
N21 N22 1.350(5) .
N21 C14 1.470(6) .
N22 N23 1.292(6) .
N23 N24 1.357(5) .
N24 C15 1.326(6) .
N30 N31 1.291(5) .
N30 N29 1.344(6) .
N31 N32 1.368(5) .
N29 C20 1.328(6) .
N29 C19 1.469(6) .
N32 C20 1.308(6) .
N32 Cu2 2.045(4) 2_666
N25 C16 1.315(6) .
N25 N26 1.326(6) .
N28 N27 1.320(6) .
N28 C16 1.342(7) .
N26 N27 1.317(6) .
N26 C17 1.466(6) .
N41 N42 1.311(7) .
N41 C26 1.323(7) .
N44 N43 1.327(6) .
N44 C26 1.336(7) .
N42 N43 1.298(6) .
N42 C27 1.484(7) .
N34 N35 1.294(6) .
N34 N33 1.333(6) .
N35 N36 1.363(6) .
N36 C21 1.315(6) .
N33 C21 1.322(6) .
N33 C22 1.470(6) .
C6 H6 0.9500 .
C7 C8 1.521(7) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.513(7) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10 0.9500 .
C2 C3 1.477(9) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C1 H1 0.9500 .
C11 H11 0.9500 .
C12 C13 1.516(7) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.519(6) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 H15 0.9500 .
C20 H20 0.9500 .
C19 C18 1.525(6) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C18 C17 1.514(7) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C16 H16 0.9500 .
C26 H26 0.9500 .
C27 C28 1.481(9) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C21 H21 0.9500 .
C22 C23 1.465(9) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
Cl1 O3 1.385(6) .
Cl1 O2 1.406(4) .
Cl1 O4 1.424(5) .
Cl1 O1 1.439(6) .
Cl2 O5 1.304(6) .
Cl2 O7 1.375(6) .
Cl2 O8 1.411(4) .
Cl2 O6 1.513(7) .
Cl3 O9 1.404(4) .
Cl3 O11 1.415(5) .
Cl3 O10 1.416(6) .
Cl3 O12 1.426(5) .
Cl4 O15B 1.288(18) .
Cl4 O14B 1.35(3) .
Cl4 O14 1.384(6) .
Cl4 O16 1.411(6) .
Cl4 O13 1.416(5) .
Cl4 O15 1.461(6) .
Cl4 O16B 1.48(3) .
N5 C5 1.324(6) .
N5 N6 1.347(6) .
N5 C4 1.476(6) .
N45 C30 1.319(6) .
N45 N46 1.331(7) .
N45 C29 1.484(6) .
C4 C3 1.481(8) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
N46 N47 1.295(6) .
C29 C28 1.485(9) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
N7 N6 1.293(6) .
N7 N8 1.352(5) .
N38 N39 1.304(6) .
N38 N37 1.323(6) .
N38 C24 1.472(6) .
N37 C25 1.320(7) .
C5 N8 1.321(6) .
C5 H5 0.9500 .
C24 C23 1.494(9) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
N8 Cu1 2.020(4) 2_656
N39 N40 1.317(5) .
N47 N48 1.348(6) .
C30 N48 1.320(6) .
C30 H30 0.9500 .
C25 N40 1.338(6) .
C25 H25 0.9500 .
N40 Cu2 2.038(4) 2
N48 Cu2 2.034(4) 2_665
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
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
C6 N12 N11 N10 0.2(5) . .
Cu1 N12 N11 N10 -159.6(3) . .
N12 N11 N10 N9 -0.3(5) . .
N11 N10 N9 C6 0.2(5) . .
N11 N10 N9 C7 178.3(4) . .
N15 N14 N13 C10 1.1(5) . .
C9 N14 N13 C10 176.0(4) . .
N13 N14 N15 N16 -1.1(5) . .
C9 N14 N15 N16 -176.0(4) . .
N14 N15 N16 C10 0.7(5) . .
N14 N15 N16 Cu1 177.7(3) . 2_756
C1 N4 N3 N2 -0.6(5) . .
Cu1 N4 N3 N2 169.8(3) . .
N4 N3 N2 N1 0.8(6) . .
N4 N3 N2 C2 -176.3(4) . .
C1 N1 N2 N3 -0.6(6) . .
C1 N1 N2 C2 176.4(5) . .
C11 N20 N19 N18 0.0(5) . .
Cu1 N20 N19 N18 -178.0(3) . .
N20 N19 N18 N17 0.0(5) . .
N20 N19 N18 C12 177.5(4) . .
C11 N17 N18 N19 0.0(5) . .
C11 N17 N18 C12 -177.4(4) . .
C15 N21 N22 N23 1.0(5) . .
C14 N21 N22 N23 178.4(4) . .
N21 N22 N23 N24 -1.0(5) . .
N22 N23 N24 C15 0.7(5) . .
N22 N23 N24 Cu2 170.5(3) . .
N29 N30 N31 N32 0.6(5) . .
N31 N30 N29 C20 0.0(5) . .
N31 N30 N29 C19 -177.7(4) . .
N30 N31 N32 C20 -0.9(5) . .
N30 N31 N32 Cu2 170.1(3) . 2_666
C16 N25 N26 N27 0.5(6) . .
C16 N25 N26 C17 -179.2(5) . .
N25 N26 N27 N28 -0.9(6) . .
C17 N26 N27 N28 178.8(4) . .
C16 N28 N27 N26 0.9(6) . .
C26 N41 N42 N43 -0.3(6) . .
C26 N41 N42 C27 -175.3(5) . .
N41 N42 N43 N44 0.4(6) . .
C27 N42 N43 N44 175.4(5) . .
C26 N44 N43 N42 -0.3(5) . .
Cu2 N44 N43 N42 -175.2(3) . .
N33 N34 N35 N36 0.8(5) . .
N34 N35 N36 C21 -0.8(5) . .
N34 N35 N36 Cu2 -176.2(3) . .
N35 N34 N33 C21 -0.5(5) . .
N35 N34 N33 C22 -175.0(4) . .
N10 N9 C6 N12 -0.1(5) . .
C7 N9 C6 N12 -177.9(4) . .
N11 N12 C6 N9 -0.1(5) . .
Cu1 N12 C6 N9 156.8(3) . .
C6 N9 C7 C8 -81.4(6) . .
N10 N9 C7 C8 101.1(5) . .
N9 C7 C8 C9 -64.2(6) . .
N15 N14 C9 C8 -28.0(6) . .
N13 N14 C9 C8 157.5(4) . .
C7 C8 C9 N14 179.3(4) . .
N14 N13 C10 N16 -0.6(5) . .
N15 N16 C10 N13 0.0(6) . .
Cu1 N16 C10 N13 -176.5(3) 2_756 .
N3 N2 C2 C3 -121.4(6) . .
N1 N2 C2 C3 61.8(7) . .
N2 N1 C1 N4 0.2(6) . .
N3 N4 C1 N1 0.3(6) . .
Cu1 N4 C1 N1 -167.8(4) . .
N18 N17 C11 N20 0.0(5) . .
N19 N20 C11 N17 0.0(6) . .
Cu1 N20 C11 N17 177.5(3) . .
N19 N18 C12 C13 -100.7(5) . .
N17 N18 C12 C13 76.6(6) . .
N18 C12 C13 C14 172.6(4) . .
C15 N21 C14 C13 89.4(6) . .
N22 N21 C14 C13 -87.4(5) . .
C12 C13 C14 N21 -171.4(4) . .
N22 N21 C15 N24 -0.5(5) . .
C14 N21 C15 N24 -177.6(4) . .
N23 N24 C15 N21 -0.1(5) . .
Cu2 N24 C15 N21 -168.7(3) . .
N31 N32 C20 N29 0.9(5) . .
Cu2 N32 C20 N29 -168.9(3) 2_666 .
N30 N29 C20 N32 -0.6(5) . .
C19 N29 C20 N32 176.8(4) . .
C20 N29 C19 C18 96.3(6) . .
N30 N29 C19 C18 -86.6(5) . .
N29 C19 C18 C17 -70.8(5) . .
N27 N26 C17 C18 132.2(5) . .
N25 N26 C17 C18 -48.2(7) . .
C19 C18 C17 N26 -156.9(4) . .
N26 N25 C16 N28 0.1(6) . .
N27 N28 C16 N25 -0.6(6) . .
N42 N41 C26 N44 0.1(7) . .
N43 N44 C26 N41 0.1(7) . .
Cu2 N44 C26 N41 173.6(4) . .
N43 N42 C27 C28 128.0(6) . .
N41 N42 C27 C28 -57.4(8) . .
N35 N36 C21 N33 0.4(5) . .
Cu2 N36 C21 N33 175.8(3) . .
N34 N33 C21 N36 0.0(6) . .
C22 N33 C21 N36 174.0(4) . .
C21 N33 C22 C23 89.9(7) . .
N34 N33 C22 C23 -96.8(7) . .
C5 N5 C4 C3 -69.1(7) . .
N6 N5 C4 C3 116.4(6) . .
C30 N45 N46 N47 -0.1(7) . .
C29 N45 N46 N47 -177.3(5) . .
C30 N45 C29 C28 78.7(8) . .
N46 N45 C29 C28 -104.6(7) . .
N2 C2 C3 C4 69.6(8) . .
N5 C4 C3 C2 -69.1(7) . .
N8 N7 N6 N5 0.1(6) . .
C5 N5 N6 N7 -0.7(6) . .
C4 N5 N6 N7 175.0(4) . .
N39 N38 N37 C25 -0.3(6) . .
C24 N38 N37 C25 -178.2(4) . .
N6 N5 C5 N8 1.0(5) . .
C4 N5 C5 N8 -174.1(5) . .
N39 N38 C24 C23 134.5(6) . .
N37 N38 C24 C23 -47.8(7) . .
N5 C5 N8 N7 -0.9(5) . .
N5 C5 N8 Cu1 166.3(3) . 2_656
N6 N7 N8 C5 0.5(6) . .
N6 N7 N8 Cu1 -167.7(3) . 2_656
N37 N38 N39 N40 0.8(5) . .
C24 N38 N39 N40 178.7(4) . .
N45 N46 N47 N48 0.1(7) . .
N46 N45 C30 N48 0.0(6) . .
C29 N45 C30 N48 177.0(5) . .
N38 N37 C25 N40 -0.3(6) . .
N38 N39 N40 C25 -0.9(5) . .
N38 N39 N40 Cu2 177.4(3) . 2
N37 C25 N40 N39 0.8(6) . .
N37 C25 N40 Cu2 -177.2(4) . 2
N45 C30 N48 N47 0.0(6) . .
N45 C30 N48 Cu2 -180.0(3) . 2_665
N46 N47 N48 C30 0.0(7) . .
N46 N47 N48 Cu2 179.9(4) . 2_665
N33 C22 C23 C24 74.9(8) . .
N38 C24 C23 C22 -72.1(8) . .
N42 C27 C28 C29 -71.9(8) . .
N45 C29 C28 C27 73.7(8) . .
