#------------------------------------------------------------------------------
#$Date: 2019-11-24 08:16:52 +0100 (dom 24 de nov de 2019) $
#$Revision: 237434 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/71/7237127.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_7237127
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         'C15 H24 Cu N24, 2(N3 O4)'
_chemical_formula_sum            'C15 H24 Cu N30 O8'
_chemical_formula_weight         816.18
_chemical_name_common
'tris(1,3-ditetrazol-1-ylpropane) copper(II) dinitramide'
_chemical_name_systematic
;
tris(1,3-ditetrazol-1-ylpropane) copper(II) dinitramide
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_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                90
_cell_angle_beta                 124.9100(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.0187(10)
_cell_length_b                   18.5080(6)
_cell_length_c                   15.4569(5)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.4587
_cell_measurement_theta_min      2.6355
_cell_volume                     6338.5(4)
_computing_cell_refinement       'APEX2 v2012.4-3 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v3.0.21'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc., 2011)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'mix of omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46253
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.515
_diffrn_source                   'rotating anode generator'
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3336
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         6221
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0283
_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)+(0.0339P)²+9.8138P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0774
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5166
_reflns_number_total             6221
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ta01412d2.cif
_cod_data_source_block           vv797
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7237127
_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   0.926
_shelx_estimated_absorpt_t_max   0.984
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
O300 O -0.24998(8) 0.38360(8) -0.38215(12) 0.0328(4) Uani 1 1 d . . . . .
N300 N -0.24992(11) 0.39739(10) -0.30694(16) 0.0357(5) Uani 1 1 d . . . . .
O301 O -0.19702(13) 0.43589(17) -0.2359(2) 0.0289(7) Uani 0.5 1 d . . P A 1
N301 N -0.28159(15) 0.37281(19) -0.2767(3) 0.0218(7) Uani 0.5 1 d . . P A 1
O304 O -0.2922(2) 0.3435(2) -0.1525(4) 0.0439(11) Uani 0.5 1 d . . P A 1
O306 O -0.19967(17) 0.34684(19) -0.1088(3) 0.0316(8) Uani 0.5 1 d . . P A 1
N302 N -0.21834(15) 0.37278(18) -0.2137(3) 0.0215(7) Uani 0.5 1 d . . P A 2
O302 O -0.30295(13) 0.43565(18) -0.3418(2) 0.0295(7) Uani 0.5 1 d . . P A 2
O303 O -0.30031(17) 0.34670(19) -0.2096(3) 0.0318(8) Uani 0.5 1 d . . P A 2
O305 O -0.2077(2) 0.3437(2) -0.0680(3) 0.0456(12) Uani 0.5 1 d . . P A 2
O201 O -0.24998(7) -0.21421(9) -0.82111(13) 0.0381(4) Uani 1 1 d . . . . .
O202 O -0.25002(8) -0.09397(9) -0.62185(12) 0.0332(4) Uani 1 1 d . . . . .
N200 N -0.24995(10) -0.16157(10) -0.77421(15) 0.0338(5) Uani 1 1 d . . . . .
N202 N -0.28214(14) -0.07998(18) -0.7117(3) 0.0182(7) Uani 0.5 1 d . . P B 1
O205 O -0.31767(12) -0.02849(15) -0.7442(2) 0.0230(6) Uani 0.5 1 d . . P B 1
N209 N -0.2920(3) -0.1256(5) -0.7918(5) 0.0199(13) Uani 0.5 1 d . . P B 1
O217 O -0.1892(2) -0.1393(4) -0.6982(6) 0.0312(14) Uani 0.5 1 d . . P B 1
O211 O -0.3106(2) -0.1391(4) -0.8196(5) 0.0295(13) Uani 0.5 1 d . . P B 2
N218 N -0.2079(3) -0.1257(4) -0.7080(6) 0.0188(12) Uani 0.5 1 d . . P B 2
O207 O -0.18226(12) -0.02839(15) -0.6088(2) 0.0231(6) Uani 0.5 1 d . . P B 2
N203 N -0.21775(14) -0.08014(18) -0.6471(2) 0.0178(7) Uani 0.5 1 d . . P B 2
Cu1 Cu 0.0000 0.0000 0.0000 0.00944(8) Uani 1 2 d S . P . .
Cu2 Cu 0.0000 0.5000 -0.5000 0.00944(8) Uani 1 2 d S . P . .
N12 N 0.05338(7) 0.10886(8) 0.02189(12) 0.0150(3) Uani 1 1 d . . . . .
N24 N -0.06345(7) 0.47498(8) -0.47612(11) 0.0116(3) Uani 1 1 d . . . . .
N4 N -0.06347(7) 0.02505(8) -0.15074(11) 0.0115(3) Uani 1 1 d . . . . .
N13 N 0.09844(7) 0.30919(8) -0.29485(11) 0.0132(3) Uani 1 1 d . . . . .
N9 N 0.09841(7) 0.19080(8) -0.00818(11) 0.0135(3) Uani 1 1 d . . . . .
N16 N 0.05334(7) 0.39112(8) -0.41521(12) 0.0151(3) Uani 1 1 d . . . . .
N17 N -0.09484(7) 0.35999(8) -0.75553(11) 0.0131(3) Uani 1 1 d . . . . .
N2 N -0.11042(7) 0.08513(9) -0.29712(12) 0.0175(3) Uani 1 1 d . . . . .
N5 N -0.09489(7) 0.14005(8) 0.06582(11) 0.0133(3) Uani 1 1 d . . . . .
N22 N -0.11033(7) 0.41485(9) -0.42363(12) 0.0170(3) Uani 1 1 d . . . . .
C7 C 0.09087(8) 0.25005(9) -0.15921(14) 0.0129(4) Uani 1 1 d . . . . .
H7A H 0.0647 0.2089 -0.2016 0.015 Uiso 1 1 calc R U . . .
H7B H 0.0648 0.2914 -0.1690 0.015 Uiso 1 1 calc R U . . .
N21 N -0.13987(7) 0.47691(8) -0.46887(11) 0.0121(3) Uani 1 1 d . . . . .
N1 N -0.13998(7) 0.02307(8) -0.31096(11) 0.0119(3) Uani 1 1 d . . . . .
N8 N -0.04583(7) 0.06032(8) 0.04335(11) 0.0117(3) Uani 1 1 d . . . . .
N20 N -0.04587(7) 0.43970(8) -0.63502(11) 0.0120(3) Uani 1 1 d . . . . .
N6 N -0.08066(7) 0.08627(8) 0.13557(12) 0.0174(3) Uani 1 1 d . . . . .
N19 N -0.05128(7) 0.46169(8) -0.72416(11) 0.0161(3) Uani 1 1 d . . . . .
N7 N -0.05133(7) 0.03836(8) 0.12138(12) 0.0163(3) Uani 1 1 d . . . . .
N10 N 0.08060(8) 0.22205(9) 0.04830(14) 0.0238(4) Uani 1 1 d . . . . .
N18 N -0.08071(8) 0.41375(9) -0.79691(12) 0.0180(3) Uani 1 1 d . . . . .
N14 N 0.08070(8) 0.27792(9) -0.38691(12) 0.0233(4) Uani 1 1 d . . . . .
N3 N -0.06392(7) 0.08625(8) -0.19977(12) 0.0166(3) Uani 1 1 d . . . . .
C11 C -0.12966(8) 0.29765(10) -0.82186(15) 0.0167(4) Uani 1 1 d . . . . .
H11A H -0.1651 0.3148 -0.8904 0.020 Uiso 1 1 calc R U . . .
H11B H -0.1445 0.2691 -0.7869 0.020 Uiso 1 1 calc R U . . .
C4 C -0.12959(8) 0.20235(10) 0.06267(14) 0.0169(4) Uani 1 1 d . . . . .
H4A H -0.1650 0.1852 0.0603 0.020 Uiso 1 1 calc R U . . .
H4B H -0.1444 0.2309 -0.0020 0.020 Uiso 1 1 calc R U . . .
C15 C -0.24991(8) 0.46735(10) -0.57597(14) 0.0144(4) Uani 1 1 d . . . . .
H15A H -0.2499 0.4139 -0.5734 0.017 Uiso 1 1 calc R U . . .
H15B H -0.2499 0.4821 -0.6375 0.017 Uiso 1 1 calc R U . . .
N23 N -0.06396(7) 0.41382(8) -0.42825(12) 0.0163(3) Uani 1 1 d . . . . .
C8 C 0.13163(8) 0.27072(10) -0.19392(14) 0.0150(4) Uani 1 1 d . . . . .
H8A H 0.1648 0.3018 -0.1393 0.018 Uiso 1 1 calc R U . . .
H8B H 0.1498 0.2265 -0.2006 0.018 Uiso 1 1 calc R U . . .
C6 C 0.13168(8) 0.22914(10) -0.04271(14) 0.0153(4) Uani 1 1 d . . . . .
H6A H 0.1648 0.1979 -0.0311 0.018 Uiso 1 1 calc R U . . .
H6B H 0.1500 0.2733 0.0004 0.018 Uiso 1 1 calc R U . . .
N15 N 0.05373(8) 0.32754(9) -0.45876(12) 0.0211(4) Uani 1 1 d . . . . .
C1 C -0.11104(8) -0.01310(10) -0.22097(13) 0.0134(4) Uani 1 1 d . . . . .
H1 H -0.1225 -0.0585 -0.2091 0.016 Uiso 1 1 calc R U . . .
C13 C -0.11109(8) 0.51303(10) -0.50113(14) 0.0130(4) Uani 1 1 d . . . . .
H13 H -0.1227 0.5584 -0.5362 0.016 Uiso 1 1 calc R U . . .
N11 N 0.05363(8) 0.17249(9) 0.06609(13) 0.0221(4) Uani 1 1 d . . . . .
C10 C -0.07331(8) 0.37655(10) -0.65656(14) 0.0136(4) Uani 1 1 d . . . . .
H10 H -0.0770 0.3480 -0.6094 0.016 Uiso 1 1 calc R U . . .
C3 C -0.07322(8) 0.12352(10) 0.00999(14) 0.0138(4) Uani 1 1 d . . . . .
H3 H -0.0768 0.1521 -0.0444 0.017 Uiso 1 1 calc R U . . .
C12 C -0.09034(9) 0.25006(10) -0.84028(16) 0.0196(4) Uani 1 1 d . . . . .
H12A H -0.0641 0.2193 -0.7776 0.024 Uiso 1 1 calc R U . . .
H12B H -0.0641 0.2809 -0.8505 0.024 Uiso 1 1 calc R U . . .
C14 C -0.19446(8) 0.49676(10) -0.47571(14) 0.0145(4) Uani 1 1 d . . . . .
H14A H -0.1973 0.5500 -0.4746 0.017 Uiso 1 1 calc R U . . .
H14B H -0.1922 0.4771 -0.4139 0.017 Uiso 1 1 calc R U . . .
C2 C -0.19447(8) 0.00326(10) -0.41323(14) 0.0146(4) Uani 1 1 d . . . . .
H2A H -0.1973 -0.0500 -0.4201 0.017 Uiso 1 1 calc R U . . .
H2B H -0.1922 0.0229 -0.4704 0.017 Uiso 1 1 calc R U . . .
C5 C 0.08148(9) 0.12224(10) -0.02282(15) 0.0194(4) Uani 1 1 d . . . . .
H5 H 0.0886 0.0879 -0.0602 0.023 Uiso 1 1 calc R U . . .
C9 C 0.08155(9) 0.37780(10) -0.31408(15) 0.0197(4) Uani 1 1 d . . . . .
H9 H 0.0888 0.4122 -0.2624 0.024 Uiso 1 1 calc R U . . .
N303 N -0.25004(11) 0.35494(9) -0.16976(15) 0.0279(4) Uani 1 1 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
O300 N300 N302 131.2(3) . .
O300 N300 N301 131.1(2) . .
O300 N300 O301 107.8(2) . .
N301 N300 O301 119.6(2) . .
O300 N300 O302 107.7(2) . .
N302 N300 O302 119.6(2) . .
N300 N301 N303 115.9(3) . .
N300 N302 N303 115.8(3) . .
N218 N200 O201 128.9(3) . .
N209 N200 O201 129.0(3) . .
N218 N200 O211 121.1(4) . .
O201 N200 O211 109.4(3) . .
N209 N200 O217 121.1(4) . .
O201 N200 O217 109.3(3) . .
O202 N202 O205 121.9(3) . .
O202 N202 N209 123.8(5) . .
O205 N202 N209 113.4(4) . .
N200 N209 N202 117.3(5) . .
N200 N218 N203 117.1(5) . .
O202 N203 O207 122.0(3) . .
O202 N203 N218 123.9(4) . .
O207 N203 N218 113.3(4) . .
N4 Cu1 N4 180.0 . 5
N4 Cu1 N8 91.20(6) . 5
N4 Cu1 N8 88.80(6) 5 5
N4 Cu1 N8 88.80(6) . .
N4 Cu1 N8 91.21(6) 5 .
N8 Cu1 N8 180.0 5 .
N4 Cu1 N12 89.13(6) . 5
N4 Cu1 N12 90.87(6) 5 5
N8 Cu1 N12 85.57(5) 5 5
N8 Cu1 N12 94.43(5) . 5
N4 Cu1 N12 90.87(6) . .
N4 Cu1 N12 89.13(6) 5 .
N8 Cu1 N12 94.43(5) 5 .
N8 Cu1 N12 85.57(5) . .
N12 Cu1 N12 180.00(8) 5 .
N24 Cu2 N24 180.0 5_564 .
N24 Cu2 N20 88.80(6) 5_564 5_564
N24 Cu2 N20 91.20(6) . 5_564
N24 Cu2 N20 91.20(6) 5_564 .
N24 Cu2 N20 88.80(6) . .
N20 Cu2 N20 180.00(7) 5_564 .
N24 Cu2 N16 90.87(6) 5_564 5_564
N24 Cu2 N16 89.13(6) . 5_564
N20 Cu2 N16 85.55(5) 5_564 5_564
N20 Cu2 N16 94.45(5) . 5_564
N24 Cu2 N16 89.13(6) 5_564 .
N24 Cu2 N16 90.87(6) . .
N20 Cu2 N16 94.45(5) 5_564 .
N20 Cu2 N16 85.55(5) . .
N16 Cu2 N16 180.00(9) 5_564 .
C5 N12 N11 105.29(15) . .
C5 N12 Cu1 124.79(12) . .
N11 N12 Cu1 129.15(12) . .
C13 N24 N23 107.04(14) . .
C13 N24 Cu2 128.19(12) . .
N23 N24 Cu2 124.77(11) . .
C1 N4 N3 107.11(14) . .
C1 N4 Cu1 128.12(12) . .
N3 N4 Cu1 124.76(11) . .
C9 N13 N14 107.87(15) . .
C9 N13 C8 128.88(15) . .
N14 N13 C8 123.24(15) . .
C5 N9 N10 107.82(15) . .
C5 N9 C6 128.77(16) . .
N10 N9 C6 123.39(15) . .
C9 N16 N15 105.29(15) . .
C9 N16 Cu2 124.71(12) . .
N15 N16 Cu2 129.26(11) . .
C10 N17 N18 108.68(15) . .
C10 N17 C11 132.04(16) . .
N18 N17 C11 119.28(14) . .
N3 N2 N1 106.93(14) . .
C3 N5 N6 108.62(15) . .
C3 N5 C4 132.09(16) . .
N6 N5 C4 119.28(14) . .
N23 N22 N21 106.79(14) . .
C8 C7 C6 107.39(14) . .
C8 C7 H7A 110.2 . .
C6 C7 H7A 110.2 . .
C8 C7 H7B 110.2 . .
C6 C7 H7B 110.2 . .
H7A C7 H7B 108.5 . .
C13 N21 N22 109.06(15) . .
C13 N21 C14 129.23(16) . .
N22 N21 C14 121.71(15) . .
C1 N1 N2 108.98(15) . .
C1 N1 C2 129.32(16) . .
N2 N1 C2 121.68(14) . .
C3 N8 N7 106.83(14) . .
C3 N8 Cu1 131.67(12) . .
N7 N8 Cu1 121.48(11) . .
C10 N20 N19 106.84(14) . .
C10 N20 Cu2 131.74(12) . .
N19 N20 Cu2 121.40(11) . .
N7 N6 N5 107.02(14) . .
N18 N19 N20 109.41(14) . .
N6 N7 N8 109.61(14) . .
N11 N10 N9 106.68(15) . .
N19 N18 N17 107.12(14) . .
N15 N14 N13 106.66(15) . .
N2 N3 N4 109.12(14) . .
N17 C11 C12 110.30(15) . .
N17 C11 H11A 109.6 . .
C12 C11 H11A 109.6 . .
N17 C11 H11B 109.6 . .
C12 C11 H11B 109.6 . .
H11A C11 H11B 108.1 . .
N5 C4 C12 110.47(15) . 1_556
N5 C4 H4A 109.6 . .
C12 C4 H4A 109.6 1_556 .
N5 C4 H4B 109.6 . .
C12 C4 H4B 109.6 1_556 .
H4A C4 H4B 108.1 . .
C14 C15 C2 108.80(14) . 7_454
C14 C15 H15A 109.9 . .
C2 C15 H15A 109.9 7_454 .
C14 C15 H15B 109.9 . .
C2 C15 H15B 109.9 7_454 .
H15A C15 H15B 108.3 . .
N22 N23 N24 109.27(15) . .
N13 C8 C7 111.83(14) . .
N13 C8 H8A 109.3 . .
C7 C8 H8A 109.3 . .
N13 C8 H8B 109.3 . .
C7 C8 H8B 109.3 . .
H8A C8 H8B 107.9 . .
N9 C6 C7 111.87(14) . .
N9 C6 H6A 109.2 . .
C7 C6 H6A 109.2 . .
N9 C6 H6B 109.2 . .
C7 C6 H6B 109.2 . .
H6A C6 H6B 107.9 . .
N14 N15 N16 110.42(15) . .
N4 C1 N1 107.85(16) . .
N4 C1 H1 126.1 . .
N1 C1 H1 126.1 . .
N24 C13 N21 107.84(16) . .
N24 C13 H13 126.1 . .
N21 C13 H13 126.1 . .
N10 N11 N12 110.39(15) . .
N20 C10 N17 107.95(15) . .
N20 C10 H10 126.0 . .
N17 C10 H10 126.0 . .
N8 C3 N5 107.92(15) . .
N8 C3 H3 126.0 . .
N5 C3 H3 126.0 . .
C11 C12 C4 110.52(15) . 1_554
C11 C12 H12A 109.5 . .
C4 C12 H12A 109.5 1_554 .
C11 C12 H12B 109.5 . .
C4 C12 H12B 109.5 1_554 .
H12A C12 H12B 108.1 . .
N21 C14 C15 110.49(14) . .
N21 C14 H14A 109.6 . .
C15 C14 H14A 109.6 . .
N21 C14 H14B 109.6 . .
C15 C14 H14B 109.6 . .
H14A C14 H14B 108.1 . .
N1 C2 C15 110.53(14) . 7_454
N1 C2 H2A 109.5 . .
C15 C2 H2A 109.5 7_454 .
N1 C2 H2B 109.5 . .
C15 C2 H2B 109.5 7_454 .
H2A C2 H2B 108.1 . .
N12 C5 N9 109.82(16) . .
N12 C5 H5 125.1 . .
N9 C5 H5 125.1 . .
N16 C9 N13 109.76(16) . .
N16 C9 H9 125.1 . .
N13 C9 H9 125.1 . .
O306 N303 O304 124.7(3) . .
O303 N303 O305 124.9(3) . .
O306 N303 N301 129.9(3) . .
O304 N303 N301 105.2(3) . .
O303 N303 N302 129.8(3) . .
O305 N303 N302 105.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O300 N300 1.189(2) .
N300 N302 1.267(4) .
N300 N301 1.271(4) .
N300 O301 1.400(3) .
N300 O302 1.401(3) .
N301 N303 1.399(4) .
O304 N303 1.328(4) .
O306 N303 1.138(4) .
N302 N303 1.403(4) .
O303 N303 1.136(4) .
O305 N303 1.329(4) .
O201 N200 1.214(2) .
O202 N203 1.170(4) .
O202 N202 1.170(4) .
N200 N218 1.203(9) .
N200 N209 1.206(9) .
N200 O211 1.425(7) .
N200 O217 1.427(7) .
N202 O205 1.237(4) .
N202 N209 1.392(8) .
N218 N203 1.397(8) .
O207 N203 1.240(4) .
Cu1 N4 2.0028(14) .
Cu1 N4 2.0028(14) 5
Cu1 N8 2.0439(14) 5
Cu1 N8 2.0439(14) .
Cu1 N12 2.3865(15) 5
Cu1 N12 2.3865(15) .
Cu2 N24 2.0034(14) 5_564
Cu2 N24 2.0035(14) .
Cu2 N20 2.0437(14) 5_564
Cu2 N20 2.0437(14) .
Cu2 N16 2.3862(15) 5_564
Cu2 N16 2.3862(15) .
N12 C5 1.310(2) .
N12 N11 1.360(2) .
N24 C13 1.316(2) .
N24 N23 1.357(2) .
N4 C1 1.316(2) .
N4 N3 1.359(2) .
N13 C9 1.324(2) .
N13 N14 1.345(2) .
N13 C8 1.464(2) .
N9 C5 1.324(2) .
N9 N10 1.345(2) .
N9 C6 1.465(2) .
N16 C9 1.312(2) .
N16 N15 1.359(2) .
N17 C10 1.324(2) .
N17 N18 1.351(2) .
N17 C11 1.471(2) .
N2 N3 1.296(2) .
N2 N1 1.344(2) .
N5 C3 1.326(2) .
N5 N6 1.351(2) .
N5 C4 1.469(2) .
N22 N23 1.295(2) .
N22 N21 1.344(2) .
C7 C8 1.524(2) .
C7 C6 1.528(2) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
N21 C13 1.321(2) .
N21 C14 1.464(2) .
N1 C1 1.323(2) .
N1 C2 1.462(2) .
N8 C3 1.321(2) .
N8 N7 1.359(2) .
N20 C10 1.320(2) .
N20 N19 1.362(2) .
N6 N7 1.289(2) .
N19 N18 1.289(2) .
N10 N11 1.295(2) .
N14 N15 1.297(2) .
C11 C12 1.527(3) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C4 C12 1.528(3) 1_556
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C15 C14 1.512(2) .
C15 C2 1.515(3) 7_454
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C1 H1 0.9500 .
C13 H13 0.9500 .
C10 H10 0.9500 .
C3 H3 0.9500 .
C12 C4 1.528(3) 1_554
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C2 C15 1.515(3) 7_454
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C5 H5 0.9500 .
C9 H9 0.9500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C7 H7A N2 0.99 2.61 3.234(2) 121.3 2_554
C7 H7B N22 0.99 2.60 3.232(2) 121.6 2_554
C11 H11A O305 0.99 2.35 3.234(4) 148.3 1_554
C11 H11B O304 0.99 2.51 3.237(4) 129.9 7_454
C11 H11B O303 0.99 2.59 3.465(4) 146.9 7_454
C4 H4A O304 0.99 2.35 3.235(4) 148.3 7_455
C4 H4B O306 0.99 2.60 3.466(4) 146.8 .
C4 H4B O305 0.99 2.51 3.240(4) 129.9 .
C8 H8A O300 0.99 2.61 3.416(3) 138.3 2_554
C8 H8B O201 0.99 2.54 3.244(2) 127.9 5_554
C6 H6A O300 0.99 2.61 3.414(3) 138.3 8_556
C6 H6B O201 0.99 2.54 3.243(2) 128.2 3_556
C1 H1 O302 0.95 2.55 3.134(3) 120.0 4_444
C1 H1 O303 0.95 2.45 3.268(4) 144.2 4_444
C1 H1 N12 0.95 2.56 3.090(2) 115.6 5
C13 H13 O301 0.95 2.55 3.132(3) 120.1 6_565
C13 H13 O306 0.95 2.45 3.266(4) 144.3 6_565
C13 H13 N16 0.95 2.56 3.092(2) 115.5 5_564
C10 H10 N10 0.95 2.54 3.375(2) 147.0 2_554
C3 H3 N14 0.95 2.54 3.374(2) 147.1 2_554
C14 H14A O305 0.99 2.36 3.209(4) 143.4 6_565
C14 H14B O300 0.99 2.56 3.348(2) 136.5 .
C14 H14B O205 0.99 2.49 3.276(3) 136.0 7_454
C2 H2A O304 0.99 2.36 3.212(4) 143.3 4_444
C2 H2B O300 0.99 2.56 3.348(2) 136.5 7_454
C2 H2B O207 0.99 2.49 3.276(3) 136.0 .
C5 H5 N2 0.95 2.59 3.365(2) 139.1 2_554
C5 H5 N7 0.95 2.51 3.225(2) 132.5 5
C9 H9 N22 0.95 2.59 3.362(2) 139.0 2_554
C9 H9 N19 0.95 2.51 3.224(2) 132.5 5_564
C7 H7A N2 0.99 2.61 3.234(2) 121.3 2_554
C7 H7B N22 0.99 2.60 3.232(2) 121.6 2_554
C11 H11A O305 0.99 2.35 3.234(4) 148.3 1_554
C11 H11B O304 0.99 2.51 3.237(4) 129.9 7_454
C11 H11B O303 0.99 2.59 3.465(4) 146.9 7_454
C4 H4A O304 0.99 2.35 3.235(4) 148.3 7_455
C4 H4B O306 0.99 2.60 3.466(4) 146.8 .
C4 H4B O305 0.99 2.51 3.240(4) 129.9 .
C8 H8A O300 0.99 2.61 3.416(3) 138.3 2_554
C8 H8B O201 0.99 2.54 3.244(2) 127.9 5_554
C6 H6A O300 0.99 2.61 3.414(3) 138.3 8_556
C6 H6B O201 0.99 2.54 3.243(2) 128.2 3_556
C1 H1 O302 0.95 2.55 3.134(3) 120.0 4_444
C1 H1 O303 0.95 2.45 3.268(4) 144.2 4_444
C1 H1 N12 0.95 2.56 3.090(2) 115.6 5
C13 H13 O301 0.95 2.55 3.132(3) 120.1 6_565
C13 H13 O306 0.95 2.45 3.266(4) 144.3 6_565
C13 H13 N16 0.95 2.56 3.092(2) 115.5 5_564
C10 H10 N10 0.95 2.54 3.375(2) 147.0 2_554
C3 H3 N14 0.95 2.54 3.374(2) 147.1 2_554
C14 H14A O305 0.99 2.36 3.209(4) 143.4 6_565
C14 H14B O300 0.99 2.56 3.348(2) 136.5 .
C14 H14B O205 0.99 2.49 3.276(3) 136.0 7_454
C2 H2A O304 0.99 2.36 3.212(4) 143.3 4_444
C2 H2B O300 0.99 2.56 3.348(2) 136.5 7_454
C2 H2B O207 0.99 2.49 3.276(3) 136.0 .
C5 H5 N2 0.95 2.59 3.365(2) 139.1 2_554
C5 H5 N7 0.95 2.51 3.225(2) 132.5 5
C9 H9 N22 0.95 2.59 3.362(2) 139.0 2_554
C9 H9 N19 0.95 2.51 3.224(2) 132.5 5_564
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
O300 N300 N301 N303 134.7(3) . .
N302 N300 N301 N303 9.3(3) . .
O301 N300 N301 N303 -29.6(4) . .
O302 N300 N301 N303 -133.7(3) . .
O300 N300 N302 N303 -134.6(3) . .
N301 N300 N302 N303 -9.3(3) . .
O301 N300 N302 N303 133.5(3) . .
O302 N300 N302 N303 29.2(4) . .
N203 O202 N202 O205 -118.0(4) . .
N203 O202 N202 N209 74.0(5) . .
N218 N200 N209 N202 -25.3(8) . .
O201 N200 N209 N202 163.9(4) . .
O211 N200 N209 N202 155(3) . .
O217 N200 N209 N202 -25.2(9) . .
O202 N202 N209 N200 -34.7(9) . .
O205 N202 N209 N200 156.3(5) . .
N209 N200 N218 N203 25.5(8) . .
O201 N200 N218 N203 -163.7(3) . .
O211 N200 N218 N203 25.5(9) . .
O217 N200 N218 N203 -154(3) . .
N202 O202 N203 O207 117.4(4) . .
N202 O202 N203 N218 -73.7(5) . .
N200 N218 N203 O202 34.2(8) . .
N200 N218 N203 O207 -156.1(5) . .
N23 N22 N21 C13 0.28(19) . .
N23 N22 N21 C14 -178.83(15) . .
N3 N2 N1 C1 0.3(2) . .
N3 N2 N1 C2 -178.66(15) . .
C3 N5 N6 N7 -0.3(2) . .
C4 N5 N6 N7 179.11(15) . .
C10 N20 N19 N18 -0.1(2) . .
Cu2 N20 N19 N18 178.41(12) . .
N5 N6 N7 N8 0.35(19) . .
C3 N8 N7 N6 -0.3(2) . .
Cu1 N8 N7 N6 178.37(12) . .
C5 N9 N10 N11 -0.1(2) . .
C6 N9 N10 N11 -178.96(16) . .
N20 N19 N18 N17 0.1(2) . .
C10 N17 N18 N19 0.0(2) . .
C11 N17 N18 N19 179.11(15) . .
C9 N13 N14 N15 -0.2(2) . .
C8 N13 N14 N15 -178.98(16) . .
N1 N2 N3 N4 -0.07(19) . .
C1 N4 N3 N2 -0.2(2) . .
Cu1 N4 N3 N2 178.87(12) . .
C10 N17 C11 C12 -108.8(2) . .
N18 N17 C11 C12 72.3(2) . .
C3 N5 C4 C12 -108.5(2) . 1_556
N6 N5 C4 C12 72.2(2) . 1_556
N21 N22 N23 N24 0.08(19) . .
C13 N24 N23 N22 -0.41(19) . .
Cu2 N24 N23 N22 178.84(11) . .
C9 N13 C8 C7 78.9(2) . .
N14 N13 C8 C7 -102.6(2) . .
C6 C7 C8 N13 -165.19(15) . .
C5 N9 C6 C7 79.0(2) . .
N10 N9 C6 C7 -102.37(19) . .
C8 C7 C6 N9 -165.19(15) . .
N13 N14 N15 N16 -0.1(2) . .
C9 N16 N15 N14 0.4(2) . .
Cu2 N16 N15 N14 -169.91(13) . .
N3 N4 C1 N1 0.32(19) . .
Cu1 N4 C1 N1 -178.66(11) . .
N2 N1 C1 N4 -0.4(2) . .
C2 N1 C1 N4 178.45(16) . .
N23 N24 C13 N21 0.57(19) . .
Cu2 N24 C13 N21 -178.64(11) . .
N22 N21 C13 N24 -0.54(19) . .
C14 N21 C13 N24 178.48(16) . .
N9 N10 N11 N12 -0.1(2) . .
C5 N12 N11 N10 0.2(2) . .
Cu1 N12 N11 N10 -169.91(13) . .
N19 N20 C10 N17 0.1(2) . .
Cu2 N20 C10 N17 -178.24(12) . .
N18 N17 C10 N20 -0.1(2) . .
C11 N17 C10 N20 -179.06(17) . .
N7 N8 C3 N5 0.07(19) . .
Cu1 N8 C3 N5 -178.37(12) . .
N6 N5 C3 N8 0.1(2) . .
C4 N5 C3 N8 -179.17(17) . .
N17 C11 C12 C4 -159.71(15) . 1_554
C13 N21 C14 C15 92.0(2) . .
N22 N21 C14 C15 -89.04(19) . .
C2 C15 C14 N21 -173.01(14) 7_454 .
C1 N1 C2 C15 92.2(2) . 7_454
N2 N1 C2 C15 -89.14(19) . 7_454
N11 N12 C5 N9 -0.3(2) . .
Cu1 N12 C5 N9 170.40(12) . .
N10 N9 C5 N12 0.2(2) . .
C6 N9 C5 N12 179.01(16) . .
N15 N16 C9 N13 -0.5(2) . .
Cu2 N16 C9 N13 170.38(12) . .
N14 N13 C9 N16 0.4(2) . .
C8 N13 C9 N16 179.15(17) . .
N300 N301 N303 O303 176.6(4) . .
N300 N301 N303 O306 -15.4(5) . .
N300 N301 N303 O304 169.0(3) . .
N300 N301 N303 O305 -0.5(12) . .
N300 N301 N303 N302 -8.9(3) . .
N300 N302 N303 O303 15.8(5) . .
N300 N302 N303 O306 -176.3(4) . .
N300 N302 N303 O304 1.2(12) . .
N300 N302 N303 O305 -168.8(3) . .
N300 N302 N303 N301 9.0(3) . .
