# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_px352
_database_code_depnum_ccdc_archive 'CCDC 2080666'
loop_
_audit_author_name
_audit_author_address
'Joerg Stierstorfer'
;University of Munich (LMU)
Germany
;
_audit_update_record             
;
2021-05-17 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;
_audit_creation_date             2020-10-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;


_chemical_name_systematic        '2-(1H-tetrazol-1-yl)ethyl acetate'
_chemical_name_common            1-ethylacetyl-5H-tetrazole
_chemical_compound_source        ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C5 H8 N4 O2'
_chemical_formula_sum            'C5 H8 N4 O2'
_chemical_formula_weight         156.15

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'


_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.6852(9)
_cell_length_b                   14.3722(13)
_cell_length_c                   6.6944(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.152(10)
_cell_angle_gamma                90
_cell_volume                     716.98(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    106
_cell_measurement_reflns_used    951
_cell_measurement_theta_min      3.0280
_cell_measurement_theta_max      27.8460

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.306
_exptl_absorpt_coefficient_mu    0.115
_shelx_estimated_absorpt_T_min   0.945
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.97324
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           ?


_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_F_000             328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?



_diffrn_ambient_temperature      106
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9809
_diffrn_reflns_number            3119
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         2.733
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1466
_reflns_number_gt                1165
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 2.1c, Crystal Impact GbR'
_computing_publication_material  'Microsoft Word 2016'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0341P)²+0.0800P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details ?

_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1466
_refine_ls_number_parameters     132
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0830
_refine_ls_wR_factor_gt          0.0746
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000



_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s.
planes) are estimated using the full covariance matrix.  The
cell esds are taken into account individually in the estimation
of esds in distances, angles and torsion angles; correlations
between esds in cell parameters are only used when they are
defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving
l.s. planes
;



_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3



_diffrn_orient_matrix_UB_11      -0.0896156000
_diffrn_orient_matrix_UB_12      -0.0055594000
_diffrn_orient_matrix_UB_13      0.0084452000
_diffrn_orient_matrix_UB_21      -0.0318603000
_diffrn_orient_matrix_UB_22      0.0160775000
_diffrn_orient_matrix_UB_23      -0.1026569000
_diffrn_orient_matrix_UB_31      -0.0005105000
_diffrn_orient_matrix_UB_32      -0.0463359000
_diffrn_orient_matrix_UB_33      -0.0365886000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -77.00   1.00   1.00    3.00    --  -15.43 -57.00 -90.00   78
  2  ω     39.00  85.00   1.00    3.00    --   16.37 178.00-150.00   46
  3  ω      2.00  86.00   1.00    3.00    --   16.37  37.00  60.00   84
;



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'


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
O1 O 0.49590(12) 0.64062(6) 0.03654(15) 0.0236(3) Uani 1 1 d . . . . .
O2 O 0.46249(14) 0.79528(7) 0.04409(16) 0.0319(3) Uani 1 1 d . . . . .
N1 N 0.78874(14) 0.55449(8) 0.33604(17) 0.0191(3) Uani 1 1 d . . . . .
N4 N 0.75386(16) 0.51400(8) 0.63401(19) 0.0285(3) Uani 1 1 d . . . . .
N2 N 0.89690(15) 0.60936(9) 0.47586(18) 0.0266(3) Uani 1 1 d . . . . .
N3 N 0.87469(16) 0.58452(9) 0.65413(18) 0.0293(3) Uani 1 1 d . . . . .
C4 C 0.40001(19) 0.71838(10) 0.0428(2) 0.0228(3) Uani 1 1 d . . . . .
C3 C 0.68232(19) 0.65344(10) 0.0339(2) 0.0232(3) Uani 1 1 d . . . . .
C1 C 0.7033(2) 0.49731(10) 0.4357(2) 0.0232(3) Uani 1 1 d . . . . .
C2 C 0.77858(19) 0.56534(10) 0.1163(2) 0.0223(3) Uani 1 1 d . . . . .
C5 C 0.2122(2) 0.69540(13) 0.0470(3) 0.0297(4) Uani 1 1 d . . . . .
H3A H 0.7303(19) 0.7082(10) 0.115(2) 0.024(4) Uiso 1 1 d . . . . .
H3B H 0.6880(18) 0.6637(9) -0.109(2) 0.018(4) Uiso 1 1 d . . . . .
H5A H 0.151(2) 0.6628(11) -0.077(3) 0.034(4) Uiso 1 1 d . . . . .
H2A H 0.7152(19) 0.5110(10) 0.048(2) 0.019(4) Uiso 1 1 d . . . . .
H5B H 0.212(2) 0.6542(11) 0.164(3) 0.037(5) Uiso 1 1 d . . . . .
H2B H 0.901(2) 0.5673(10) 0.097(2) 0.024(4) Uiso 1 1 d . . . . .
H1 H 0.622(2) 0.4533(12) 0.373(3) 0.035(4) Uiso 1 1 d . . . . .
H5C H 0.147(2) 0.7502(12) 0.055(3) 0.042(5) Uiso 1 1 d . . . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C4 1.3448(16) . ?
O1 C3 1.4489(17) . ?
O2 C4 1.2043(16) . ?
N1 N2 1.3449(15) . ?
N1 C1 1.3292(18) . ?
N1 C2 1.4619(17) . ?
N4 N3 1.3589(17) . ?
N4 C1 1.3109(19) . ?
N2 N3 1.2963(16) . ?
C4 C5 1.488(2) . ?
C3 C2 1.5018(19) . ?
C3 H3A 0.975(15) . ?
C3 H3B 0.977(14) . ?
C1 H1 0.915(17) . ?
C2 H2A 0.973(14) . ?
C2 H2B 0.984(14) . ?
C5 H5A 0.968(17) . ?
C5 H5B 0.982(18) . ?
C5 H5C 0.944(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 O1 C3 116.47(11) . . ?
N2 N1 C2 120.63(11) . . ?
C1 N1 N2 108.08(12) . . ?
C1 N1 C2 131.28(12) . . ?
C1 N4 N3 105.26(12) . . ?
N3 N2 N1 106.33(11) . . ?
N2 N3 N4 110.78(11) . . ?
O1 C4 C5 110.96(13) . . ?
O2 C4 O1 122.84(13) . . ?
O2 C4 C5 126.20(14) . . ?
O1 C3 C2 106.74(11) . . ?
O1 C3 H3A 109.6(9) . . ?
O1 C3 H3B 108.2(8) . . ?
C2 C3 H3A 113.0(8) . . ?
C2 C3 H3B 110.6(8) . . ?
H3A C3 H3B 108.7(12) . . ?
N1 C1 H1 124.0(10) . . ?
N4 C1 N1 109.55(13) . . ?
N4 C1 H1 126.4(10) . . ?
N1 C2 C3 111.11(11) . . ?
N1 C2 H2A 106.4(8) . . ?
N1 C2 H2B 108.5(8) . . ?
C3 C2 H2A 111.1(8) . . ?
C3 C2 H2B 109.3(8) . . ?
H2A C2 H2B 110.4(12) . . ?
C4 C5 H5A 111.0(10) . . ?
C4 C5 H5B 109.9(10) . . ?
C4 C5 H5C 110.5(11) . . ?
H5A C5 H5B 107.3(13) . . ?
H5A C5 H5C 107.6(14) . . ?
H5B C5 H5C 110.4(14) . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C3 C2 N1 -69.01(15) . . . . ?
N1 N2 N3 N4 0.12(15) . . . . ?
N2 N1 C1 N4 -0.12(16) . . . . ?
N2 N1 C2 C3 -71.33(15) . . . . ?
N3 N4 C1 N1 0.19(15) . . . . ?
C4 O1 C3 C2 156.33(11) . . . . ?
C3 O1 C4 O2 0.73(18) . . . . ?
C3 O1 C4 C5 -179.44(12) . . . . ?
C1 N1 N2 N3 -0.01(15) . . . . ?
C1 N1 C2 C3 107.31(16) . . . . ?
C1 N4 N3 N2 -0.19(15) . . . . ?
C2 N1 N2 N3 178.92(11) . . . . ?
C2 N1 C1 N4 -178.89(12) . . . . ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?

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
? ? ? ? ? ? ? ?





_refine_diff_density_max         0.170
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.043

_shelxl_version_number           ?




_olex2_submission_original_sample_id px352
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.119
_oxdiff_exptl_absorpt_empirical_full_min 0.912

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_px360
_database_code_depnum_ccdc_archive 'CCDC 2080685'
loop_
_audit_author_name
_audit_author_address
'Joerg Stierstorfer'
;University of Munich (LMU)
Germany
;
_audit_update_record             
;
2021-05-17 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;
_audit_creation_date             2020-10-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;


_chemical_name_systematic        2-nitratoethyl-5H-tetrazole
_chemical_name_common            2-nitratoethyl-5H-tetrazole
_chemical_compound_source        ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C3 H5 N5 O3'
_chemical_formula_sum            'C3 H5 N5 O3'
_chemical_formula_weight         159.12

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'


_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.
;

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'

_cell_length_a                   7.3292(8)
_cell_length_b                   14.3427(15)
_cell_length_c                   6.3485(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     667.36(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    128
_cell_measurement_reflns_used    1838
_cell_measurement_theta_min      3.0800
_cell_measurement_theta_max      24.2450

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.331
_exptl_crystal_size_min          0.239
_exptl_absorpt_coefficient_mu    0.140
_shelx_estimated_absorpt_T_min   0.933
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75855
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           ?


_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_F_000             328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?



_diffrn_ambient_temperature      128
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9809
_diffrn_reflns_number            9133
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0688
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.840
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1355
_reflns_number_gt                1160
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.826
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 2.1c, Crystal Impact GbR'
_computing_publication_material  'Encifer 1.5.1, CCDC 2014'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0311P)²+0.2168P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 457 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;

_refine_ls_abs_structure_Flack   -1.1(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1355
_refine_ls_number_parameters     120
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.0806
_refine_ls_wR_factor_gt          0.0733
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000


_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3



_diffrn_orient_matrix_UB_11      -0.0780591000
_diffrn_orient_matrix_UB_12      -0.0289086000
_diffrn_orient_matrix_UB_13      0.0102303000
_diffrn_orient_matrix_UB_21      -0.0571479000
_diffrn_orient_matrix_UB_22      0.0398109000
_diffrn_orient_matrix_UB_23      -0.0061434000
_diffrn_orient_matrix_UB_31      -0.0039676000
_diffrn_orient_matrix_UB_32      -0.0048545000
_diffrn_orient_matrix_UB_33      -0.1110682000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00  -5.00   1.00    2.00    --  -15.43 128.00-122.69   66
  2  ω    -77.00  -6.00   1.00    2.00    --  -15.43 -57.00 150.00   71
  3  ω    -70.00  -3.00   1.00    2.00    --  -15.43 128.00 153.35   67
  4  ω    -83.00  -4.00   1.00    2.00    --  -15.43 -57.00-120.00   79
  5  ω    -85.00   4.00   1.00    2.00    --  -15.43 -37.00 -60.00   89
  6  ω     -1.00  82.00   1.00    2.00    --   16.37  37.00-180.00   83
  7  ω    -19.00  55.00   1.00    2.00    --   16.37 -99.00 120.00   74
  8  ω    -38.00  43.00   1.00    2.00    --   16.37 -77.00  30.00   81
  9  ω      1.00  84.00   1.00    2.00    --   16.37  57.00  90.00   83
;



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'


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
O1 O 0.4666(3) 0.42661(15) 0.6151(4) 0.0238(5) Uani 1 1 d . . . . .
O3 O 0.1818(3) 0.43187(15) 0.5256(4) 0.0292(6) Uani 1 1 d . . . . .
O2 O 0.2491(3) 0.38158(17) 0.8409(4) 0.0325(6) Uani 1 1 d . . . . .
N2 N 0.8112(4) 0.35598(18) 0.4845(4) 0.0218(6) Uani 1 1 d . . . . .
N5 N 0.2840(4) 0.41155(19) 0.6663(4) 0.0248(6) Uani 1 1 d . . . . .
N3 N 0.7881(4) 0.3920(2) 0.2941(4) 0.0294(7) Uani 1 1 d . . . . .
N1 N 0.8629(4) 0.26781(19) 0.4828(5) 0.0280(6) Uani 1 1 d . . . . .
N4 N 0.8266(4) 0.3247(2) 0.1597(5) 0.0336(8) Uani 1 1 d . . . . .
C3 C 0.5952(5) 0.3901(2) 0.7694(5) 0.0227(7) Uani 1 1 d . . . . .
C2 C 0.7809(5) 0.4095(3) 0.6770(5) 0.0238(7) Uani 1 1 d . . . . .
C1 C 0.8716(5) 0.2510(3) 0.2775(5) 0.0303(8) Uani 1 1 d . . . . .
H3A H 0.568(4) 0.326(2) 0.779(5) 0.015(8) Uiso 1 1 d . . . . .
H2A H 0.873(4) 0.390(2) 0.778(5) 0.013(8) Uiso 1 1 d . . . . .
H2B H 0.803(5) 0.476(3) 0.646(5) 0.025(9) Uiso 1 1 d . . . . .
H3B H 0.591(5) 0.425(3) 0.901(6) 0.031(10) Uiso 1 1 d . . . . .
H1 H 0.909(5) 0.189(3) 0.217(5) 0.030(10) Uiso 1 1 d . . . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 N5 1.394(3) . ?
O1 C3 1.456(4) . ?
O3 N5 1.201(4) . ?
O2 N5 1.216(4) . ?
N2 N3 1.326(4) . ?
N2 N1 1.320(4) . ?
N2 C2 1.460(4) . ?
N3 N4 1.318(4) . ?
N1 C1 1.327(4) . ?
N4 C1 1.336(4) . ?
C3 C2 1.508(5) . ?
C3 H3A 0.95(3) . ?
C3 H3B 0.98(4) . ?
C2 H2A 0.97(3) . ?
C2 H2B 0.99(4) . ?
C1 H1 1.00(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 O1 C3 114.1(2) . . ?
N3 N2 C2 122.6(3) . . ?
N1 N2 N3 113.7(3) . . ?
N1 N2 C2 123.7(3) . . ?
O3 N5 O1 112.8(3) . . ?
O3 N5 O2 129.2(3) . . ?
O2 N5 O1 118.0(3) . . ?
N4 N3 N2 106.1(3) . . ?
N2 N1 C1 101.3(3) . . ?
N3 N4 C1 105.6(3) . . ?
O1 C3 C2 104.8(3) . . ?
O1 C3 H3A 105.0(19) . . ?
O1 C3 H3B 112(2) . . ?
C2 C3 H3A 113.2(19) . . ?
C2 C3 H3B 106(2) . . ?
H3A C3 H3B 116(3) . . ?
N2 C2 C3 111.5(3) . . ?
N2 C2 H2A 107.1(19) . . ?
N2 C2 H2B 108(2) . . ?
C3 C2 H2A 108.3(19) . . ?
C3 C2 H2B 114(2) . . ?
H2A C2 H2B 108(3) . . ?
N1 C1 N4 113.2(3) . . ?
N1 C1 H1 123.4(19) . . ?
N4 C1 H1 123.4(19) . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C3 C2 N2 -65.8(4) . . . . ?
N2 N3 N4 C1 -0.1(3) . . . . ?
N2 N1 C1 N4 -0.4(4) . . . . ?
N5 O1 C3 C2 177.0(2) . . . . ?
N3 N2 N1 C1 0.3(4) . . . . ?
N3 N2 C2 C3 98.3(4) . . . . ?
N3 N4 C1 N1 0.3(4) . . . . ?
N1 N2 N3 N4 -0.2(4) . . . . ?
N1 N2 C2 C3 -81.3(4) . . . . ?
C3 O1 N5 O3 -171.5(3) . . . . ?
C3 O1 N5 O2 9.2(4) . . . . ?
C2 N2 N3 N4 -179.8(3) . . . . ?
C2 N2 N1 C1 180.0(3) . . . . ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?

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
? ? ? ? ? ? ? ?

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;



_refine_diff_density_max         0.185
_refine_diff_density_min         -0.167
_refine_diff_density_rms         0.043

_shelxl_version_number           ?




_olex2_submission_original_sample_id px360
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.244
_oxdiff_exptl_absorpt_empirical_full_min 0.801

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_px357
_database_code_depnum_ccdc_archive 'CCDC 2080683'
loop_
_audit_author_name
_audit_author_address
'Joerg Stierstorfer'
;University of Munich (LMU)
Germany
;
_audit_update_record             
;
2021-05-17 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;
_audit_creation_date             2020-10-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;



_chemical_name_systematic        
'hexakis(1-nitrratoethyl-5H-tetrazolyl) zinc(II) diperchlorate'
_chemical_name_common            
'hexakis(1-nitrratoethyl-5H-tetrazolyl) zinc(II) diperchlorate'
_chemical_compound_source        ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H30 N30 O18 Zn, 2(Cl O4)'
_chemical_formula_sum            'C18 H30 Cl2 N30 O26 Zn'
_chemical_formula_weight         1218.99

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'




_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8769(8)
_cell_length_b                   10.8942(9)
_cell_length_c                   12.4267(12)
_cell_angle_alpha                68.548(8)
_cell_angle_beta                 88.553(7)
_cell_angle_gamma                61.016(8)
_cell_volume                     1177.8(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    102
_cell_measurement_reflns_used    1773
_cell_measurement_theta_min      2.5070
_cell_measurement_theta_max      24.9310

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.389
_exptl_crystal_size_min          0.212
_exptl_absorpt_coefficient_mu    0.754
_shelx_estimated_absorpt_T_min   0.704
_shelx_estimated_absorpt_T_max   0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88870
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           ?


_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_F_000             620
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?



_diffrn_ambient_temperature      102
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9809
_diffrn_reflns_number            9471
_diffrn_reflns_av_unetI/netI     0.0828
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0801
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.179
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4809
_reflns_number_gt                3302
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 2.1c, Crystal Impact GbR'
_computing_publication_material  'Microsoft Word 2016'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0269P)²+0.6311P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details ?

_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4809
_refine_ls_number_parameters     349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1045
_refine_ls_wR_factor_gt          0.0864
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000



_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s.
planes) are estimated using the full covariance matrix.  The
cell esds are taken into account individually in the estimation
of esds in distances, angles and torsion angles; correlations
between esds in cell parameters are only used when they are
defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving
l.s. planes
;



_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3



_diffrn_orient_matrix_UB_11      -0.0174384000
_diffrn_orient_matrix_UB_12      0.0307183000
_diffrn_orient_matrix_UB_13      0.0433351000
_diffrn_orient_matrix_UB_21      0.0387547000
_diffrn_orient_matrix_UB_22      -0.0752063000
_diffrn_orient_matrix_UB_23      0.0449035000
_diffrn_orient_matrix_UB_31      0.0628653000
_diffrn_orient_matrix_UB_32      0.0047046000
_diffrn_orient_matrix_UB_33      -0.0015965000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  50.00   1.00    1.50    --  -15.43   0.00 -60.00  104
  2  ω    -37.00   9.00   1.00    1.50    --  -15.43 -77.00-150.00   46
  3  ω    -39.00   0.00   1.00    1.50    --  -15.43 -77.00 150.00   39
  4  ω    -77.00   4.00   1.00    1.50    --  -15.43 -37.00 -90.00   81
  5  ω     -1.00  24.00   1.00    1.50    --   16.53  77.00 -30.00   25
  6  ω     11.00  55.00   1.00    1.50    --   16.53 -99.00  90.00   44
  7  ω     40.00  78.00   1.00    1.50    --   16.53 178.00-120.00   38
;



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'
Cl Cl 0.1484 0.1585 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


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
Zn1 Zn 0.500000 1.000000 0.000000 0.01856(16) Uani 1 2 d S . P . .
Cl1 Cl 0.84845(8) 0.30396(10) 0.04228(8) 0.0247(2) Uani 1 1 d . . . . .
O7 O 0.9545(2) 0.3089(3) 0.3875(2) 0.0269(6) Uani 1 1 d . . . . .
O4 O 0.4616(2) 1.2050(3) 0.4463(2) 0.0317(6) Uani 1 1 d . . . . .
O1 O 0.2517(3) 0.6835(3) 0.4366(2) 0.0341(7) Uani 1 1 d . . . . .
N9 N 0.4743(3) 1.1264(3) 0.1059(2) 0.0186(6) Uani 1 1 d . . . . .
N11 N 0.9057(3) 0.6024(3) 0.1930(2) 0.0202(6) Uani 1 1 d . . . . .
O12 O 0.9879(2) 0.2857(3) 0.0332(2) 0.0383(7) Uani 1 1 d . . . . .
O8 O 0.8916(3) 0.1459(3) 0.3909(2) 0.0389(7) Uani 1 1 d . . . . .
N4 N 0.3963(3) 0.8881(3) 0.1068(2) 0.0185(6) Uani 1 1 d . . . . .
O10 O 0.7945(3) 0.3641(3) 0.1290(2) 0.0419(7) Uani 1 1 d . . . . .
N14 N 0.7063(3) 0.8128(3) 0.1080(2) 0.0193(6) Uani 1 1 d . . . . .
N6 N 0.4877(3) 1.2415(3) 0.2095(2) 0.0192(6) Uani 1 1 d . . . . .
O9 O 1.0837(3) 0.1261(3) 0.3219(3) 0.0426(8) Uani 1 1 d . . . . .
N1 N 0.2570(3) 0.8119(3) 0.1903(2) 0.0206(7) Uani 1 1 d . . . . .
N8 N 0.3525(3) 1.1796(3) 0.1517(3) 0.0223(7) Uani 1 1 d . . . . .
N3 N 0.4705(3) 0.7321(3) 0.1632(3) 0.0246(7) Uani 1 1 d . . . . .
N7 N 0.3602(3) 1.2480(3) 0.2144(3) 0.0242(7) Uani 1 1 d . . . . .
O11 O 0.8592(3) 0.1583(3) 0.0769(3) 0.0488(8) Uani 1 1 d . . . . .
O3 O 0.1838(3) 0.5160(3) 0.4532(3) 0.0479(8) Uani 1 1 d . . . . .
N12 N 0.9079(3) 0.7087(3) 0.2230(3) 0.0281(7) Uani 1 1 d . . . . .
N2 N 0.3872(3) 0.6858(3) 0.2140(3) 0.0260(7) Uani 1 1 d . . . . .
O5 O 0.3922(3) 1.1128(3) 0.6054(3) 0.0517(8) Uani 1 1 d . . . . .
N13 N 0.7877(3) 0.8351(3) 0.1711(3) 0.0257(7) Uani 1 1 d . . . . .
O6 O 0.5981(3) 1.0986(3) 0.6225(3) 0.0515(8) Uani 1 1 d . . . . .
O13 O 0.7548(3) 0.4087(3) -0.0687(3) 0.0542(9) Uani 1 1 d . . . . .
N15 N 0.9798(3) 0.1825(3) 0.3636(3) 0.0334(8) Uani 1 1 d . . . . .
N10 N 0.4881(4) 1.1318(4) 0.5695(3) 0.0389(9) Uani 1 1 d . . . . .
C4 C 0.5553(3) 1.1665(4) 0.1433(3) 0.0201(8) Uani 1 1 d . . . . .
H4 H 0.647261 1.145267 0.125865 0.024 Uiso 1 1 calc R U . . .
N5 N 0.2721(4) 0.5373(4) 0.4861(3) 0.0400(9) Uani 1 1 d . . . . .
C7 C 0.7813(3) 0.6686(4) 0.1236(3) 0.0215(8) Uani 1 1 d . . . . .
H7 H 0.751304 0.619324 0.090378 0.026 Uiso 1 1 calc R U . . .
C1 C 0.2646(3) 0.9343(4) 0.1254(3) 0.0207(8) Uani 1 1 d . . . . .
H1 H 0.188137 1.037790 0.097195 0.025 Uiso 1 1 calc R U . . .
O2 O 0.3809(3) 0.4474(4) 0.5580(3) 0.0685(10) Uani 1 1 d . . . . .
C8 C 1.0330(3) 0.4506(4) 0.2272(3) 0.0237(8) Uani 1 1 d . . . . .
H8A H 1.116853 0.461785 0.207742 0.028 Uiso 1 1 calc R U . . .
H8B H 1.020752 0.398175 0.181547 0.028 Uiso 1 1 calc R U . . .
C5 C 0.5297(4) 1.3115(4) 0.2700(3) 0.0258(8) Uani 1 1 d . . . . .
H5A H 0.446889 1.413595 0.257215 0.031 Uiso 1 1 calc R U . . .
H5B H 0.606787 1.326886 0.235510 0.031 Uiso 1 1 calc R U . . .
C6 C 0.5814(4) 1.2153(4) 0.4005(3) 0.0295(9) Uani 1 1 d . . . . .
H6A H 0.663256 1.111911 0.415422 0.035 Uiso 1 1 calc R U . . .
H6B H 0.612025 1.264264 0.438330 0.035 Uiso 1 1 calc R U . . .
C2 C 0.1370(3) 0.7961(4) 0.2310(3) 0.0294(9) Uani 1 1 d . . . . .
H2A H 0.150272 0.698697 0.232997 0.035 Uiso 1 1 calc R U . . .
H2B H 0.048001 0.881199 0.174325 0.035 Uiso 1 1 calc R U . . .
C9 C 1.0608(3) 0.3538(4) 0.3563(3) 0.0274(9) Uani 1 1 d . . . . .
H9A H 1.156751 0.260436 0.378317 0.033 Uiso 1 1 calc R U . . .
H9B H 1.060738 0.411894 0.401640 0.033 Uiso 1 1 calc R U . . .
C3 C 0.1209(4) 0.7973(4) 0.3507(4) 0.0364(10) Uani 1 1 d . . . . .
H3A H 0.093081 0.900261 0.346233 0.044 Uiso 1 1 calc R U . . .
H3B H 0.043246 0.777041 0.376620 0.044 Uiso 1 1 calc R U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N9 2.154(3) 2_675 ?
Zn1 N9 2.154(3) . ?
Zn1 N4 2.143(3) . ?
Zn1 N4 2.144(3) 2_675 ?
Zn1 N14 2.170(3) 2_675 ?
Zn1 N14 2.170(3) . ?
Cl1 O12 1.439(2) . ?
Cl1 O10 1.431(3) . ?
Cl1 O11 1.429(3) . ?
Cl1 O13 1.426(3) . ?
O7 N15 1.410(4) . ?
O7 C9 1.454(4) . ?
O4 N10 1.403(4) . ?
O4 C6 1.446(4) . ?
O1 N5 1.383(4) . ?
O1 C3 1.449(4) . ?
N9 N8 1.369(3) . ?
N9 C4 1.313(4) . ?
N11 N12 1.350(4) . ?
N11 C7 1.324(4) . ?
N11 C8 1.460(4) . ?
O8 N15 1.204(3) . ?
N4 N3 1.364(4) . ?
N4 C1 1.314(4) . ?
N14 N13 1.358(4) . ?
N14 C7 1.309(4) . ?
N6 N7 1.355(3) . ?
N6 C4 1.328(4) . ?
N6 C5 1.460(4) . ?
O9 N15 1.205(4) . ?
N1 N2 1.348(3) . ?
N1 C1 1.324(4) . ?
N1 C2 1.452(4) . ?
N8 N7 1.288(4) . ?
N3 N2 1.288(3) . ?
O3 N5 1.204(4) . ?
N12 N13 1.292(4) . ?
O5 N10 1.203(4) . ?
O6 N10 1.201(4) . ?
C4 H4 0.9500 . ?
N5 O2 1.203(4) . ?
C7 H7 0.9500 . ?
C1 H1 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.501(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.509(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.497(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N9 Zn1 N9 180.00(14) . 2_675 ?
N9 Zn1 N14 91.68(10) 2_675 2_675 ?
N9 Zn1 N14 88.32(10) . 2_675 ?
N9 Zn1 N14 88.32(10) 2_675 . ?
N9 Zn1 N14 91.68(10) . . ?
N4 Zn1 N9 92.09(10) . . ?
N4 Zn1 N9 87.91(10) . 2_675 ?
N4 Zn1 N9 87.91(10) 2_675 . ?
N4 Zn1 N9 92.09(10) 2_675 2_675 ?
N4 Zn1 N4 180.0 . 2_675 ?
N4 Zn1 N14 89.68(10) . 2_675 ?
N4 Zn1 N14 89.68(10) 2_675 . ?
N4 Zn1 N14 90.32(10) 2_675 2_675 ?
N4 Zn1 N14 90.32(10) . . ?
N14 Zn1 N14 180.0 . 2_675 ?
O10 Cl1 O12 108.89(16) . . ?
O11 Cl1 O12 109.40(15) . . ?
O11 Cl1 O10 109.52(17) . . ?
O13 Cl1 O12 109.22(17) . . ?
O13 Cl1 O10 109.37(18) . . ?
O13 Cl1 O11 110.42(19) . . ?
N15 O7 C9 113.4(2) . . ?
N10 O4 C6 113.1(3) . . ?
N5 O1 C3 114.9(3) . . ?
N8 N9 Zn1 120.0(2) . . ?
C4 N9 Zn1 134.0(2) . . ?
C4 N9 N8 106.0(3) . . ?
N12 N11 C8 120.4(3) . . ?
C7 N11 N12 108.0(3) . . ?
C7 N11 C8 131.3(3) . . ?
N3 N4 Zn1 118.87(18) . . ?
C1 N4 Zn1 134.3(2) . . ?
C1 N4 N3 106.5(2) . . ?
N13 N14 Zn1 121.5(2) . . ?
C7 N14 Zn1 132.1(2) . . ?
C7 N14 N13 106.3(3) . . ?
N7 N6 C5 121.0(3) . . ?
C4 N6 N7 108.3(3) . . ?
C4 N6 C5 130.7(3) . . ?
N2 N1 C2 119.9(3) . . ?
C1 N1 N2 108.7(2) . . ?
C1 N1 C2 131.4(3) . . ?
N7 N8 N9 110.1(2) . . ?
N2 N3 N4 109.7(2) . . ?
N8 N7 N6 106.7(2) . . ?
N13 N12 N11 106.9(3) . . ?
N3 N2 N1 106.8(3) . . ?
N12 N13 N14 109.8(3) . . ?
O8 N15 O7 112.6(3) . . ?
O8 N15 O9 129.7(3) . . ?
O9 N15 O7 117.7(3) . . ?
O5 N10 O4 112.2(3) . . ?
O6 N10 O4 117.8(3) . . ?
O6 N10 O5 130.0(4) . . ?
N9 C4 N6 108.9(3) . . ?
N9 C4 H4 125.6 . . ?
N6 C4 H4 125.6 . . ?
O3 N5 O1 118.3(3) . . ?
O2 N5 O1 112.5(3) . . ?
O2 N5 O3 129.2(4) . . ?
N11 C7 H7 125.5 . . ?
N14 C7 N11 109.0(3) . . ?
N14 C7 H7 125.5 . . ?
N4 C1 N1 108.2(3) . . ?
N4 C1 H1 125.9 . . ?
N1 C1 H1 125.9 . . ?
N11 C8 H8A 109.2 . . ?
N11 C8 H8B 109.2 . . ?
N11 C8 C9 112.0(3) . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
N6 C5 H5A 109.1 . . ?
N6 C5 H5B 109.1 . . ?
N6 C5 C6 112.6(3) . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
O4 C6 C5 106.2(3) . . ?
O4 C6 H6A 110.5 . . ?
O4 C6 H6B 110.5 . . ?
C5 C6 H6A 110.5 . . ?
C5 C6 H6B 110.5 . . ?
H6A C6 H6B 108.7 . . ?
N1 C2 H2A 109.0 . . ?
N1 C2 H2B 109.0 . . ?
N1 C2 C3 112.9(3) . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
O7 C9 C8 112.3(3) . . ?
O7 C9 H9A 109.1 . . ?
O7 C9 H9B 109.1 . . ?
C8 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
O1 C3 C2 112.1(3) . . ?
O1 C3 H3A 109.2 . . ?
O1 C3 H3B 109.2 . . ?
C2 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N9 N8 N7 178.3(2) . . . . ?
Zn1 N9 C4 N6 -178.4(2) . . . . ?
Zn1 N4 N3 N2 -174.4(2) . . . . ?
Zn1 N4 C1 N1 172.7(2) . . . . ?
Zn1 N14 N13 N12 -176.8(2) . . . . ?
Zn1 N14 C7 N11 175.9(2) . . . . ?
N9 N8 N7 N6 0.6(3) . . . . ?
N11 N12 N13 N14 0.3(4) . . . . ?
N11 C8 C9 O7 69.4(4) . . . . ?
N4 N3 N2 N1 0.5(4) . . . . ?
N6 C5 C6 O4 -62.1(4) . . . . ?
N1 C2 C3 O1 -53.9(4) . . . . ?
N8 N9 C4 N6 0.0(4) . . . . ?
N3 N4 C1 N1 -0.3(4) . . . . ?
N7 N6 C4 N9 0.4(4) . . . . ?
N7 N6 C5 C6 77.9(4) . . . . ?
N12 N11 C7 N14 0.7(4) . . . . ?
N12 N11 C8 C9 73.4(4) . . . . ?
N2 N1 C1 N4 0.6(4) . . . . ?
N2 N1 C2 C3 90.2(4) . . . . ?
N13 N14 C7 N11 -0.5(4) . . . . ?
N15 O7 C9 C8 80.9(3) . . . . ?
N10 O4 C6 C5 -173.8(3) . . . . ?
C4 N9 N8 N7 -0.4(4) . . . . ?
C4 N6 N7 N8 -0.6(4) . . . . ?
C4 N6 C5 C6 -102.7(4) . . . . ?
N5 O1 C3 C2 -83.6(4) . . . . ?
C7 N11 N12 N13 -0.6(4) . . . . ?
C7 N11 C8 C9 -114.3(4) . . . . ?
C7 N14 N13 N12 0.1(4) . . . . ?
C1 N4 N3 N2 -0.1(4) . . . . ?
C1 N1 N2 N3 -0.7(4) . . . . ?
C1 N1 C2 C3 -93.0(4) . . . . ?
C8 N11 N12 N13 173.3(3) . . . . ?
C8 N11 C7 N14 -172.3(3) . . . . ?
C5 N6 N7 N8 178.9(3) . . . . ?
C5 N6 C4 N9 -179.0(3) . . . . ?
C6 O4 N10 O5 -174.2(3) . . . . ?
C6 O4 N10 O6 6.0(4) . . . . ?
C2 N1 N2 N3 176.8(3) . . . . ?
C2 N1 C1 N4 -176.5(3) . . . . ?
C9 O7 N15 O8 179.4(3) . . . . ?
C9 O7 N15 O9 0.4(4) . . . . ?
C3 O1 N5 O3 1.5(5) . . . . ?
C3 O1 N5 O2 -179.1(3) . . . . ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?

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
? ? ? ? ? ? ? ?





_refine_diff_density_max         0.562
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.086

_shelxl_version_number           ?





_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.222
_oxdiff_exptl_absorpt_empirical_full_min 0.837
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_qx042
_database_code_depnum_ccdc_archive 'CCDC 2080679'
loop_
_audit_author_name
_audit_author_address
'Joerg Stierstorfer'
;University of Munich (LMU)
Germany
;
_audit_update_record             
;
2021-05-17 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;
_audit_creation_date             2021-02-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;


_chemical_name_systematic        
'tris(1-nitratoethyl-5H-tetrazole) dinitrato copper(II)'
_chemical_name_common            
'tris(1-nitratoethyl-5H-tetrazole) dinitrato copper(II)'
_chemical_compound_source        ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C9 H15 Cu N17 O15'
_chemical_formula_sum            'C9 H15 Cu N17 O15'
_chemical_formula_weight         664.92

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'



_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.6706(13)
_cell_length_b                   7.2984(4)
_cell_length_c                   16.4791(9)
_cell_angle_alpha                90
_cell_angle_beta                 109.752(7)
_cell_angle_gamma                90
_cell_volume                     2339.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    99
_cell_measurement_reflns_used    2767
_cell_measurement_theta_min      2.1200
_cell_measurement_theta_max      26.3100

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.378
_exptl_crystal_size_min          0.084
_exptl_absorpt_coefficient_mu    1.045
_shelx_estimated_absorpt_T_min   0.623
_shelx_estimated_absorpt_T_max   0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
Empirical correction (ABSPACK) 
;


_exptl_special_details           ?


_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_F_000             1348
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?



_diffrn_ambient_temperature      99
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9809
_diffrn_reflns_number            14785
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_sigmaI/netI    0.0882
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.477
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4786
_reflns_number_gt                3516
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 2.1c, Crystal Impact GbR'
_computing_publication_material  'Encifer 1.5.1, CCDC 2014'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0248P)²+1.8872P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details ?

_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4786
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.0916
_refine_ls_wR_factor_gt          0.0797
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000


_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3



_diffrn_orient_matrix_UB_11      -0.0362361000
_diffrn_orient_matrix_UB_12      -0.0097581000
_diffrn_orient_matrix_UB_13      -0.0172576000
_diffrn_orient_matrix_UB_21      -0.0037487000
_diffrn_orient_matrix_UB_22      0.0702655000
_diffrn_orient_matrix_UB_23      0.0278349000
_diffrn_orient_matrix_UB_31      -0.0013373000
_diffrn_orient_matrix_UB_32      0.0664352000
_diffrn_orient_matrix_UB_33      -0.0319299000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  37.00   1.00   10.00    --  -15.28  77.00 -90.00   79
  2  ω    -42.00  38.00   1.00   10.00    --  -15.28  77.00 150.00   80
  3  ω    -21.00  11.00   1.00   10.00    --  -15.28 -77.00  30.00   32
  4  ω    -35.00  11.00   1.00   10.00    --  -15.28 -77.00 -60.00   46
  5  ω    -19.00  52.00   1.00   10.00    --  -15.28  57.00  30.00   71
;



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'
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'


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 0.78777(2) 0.88184(5) 0.78088(2) 0.01616(11) Uani 1 1 d . . . . .
O7 O 0.61037(11) 1.3809(3) 0.44517(13) 0.0207(5) Uani 1 1 d . . . . .
O10 O 0.86217(11) 1.0933(3) 0.81684(13) 0.0210(5) Uani 1 1 d . . . . .
O4 O 0.47844(11) 0.6568(3) 0.82761(13) 0.0201(5) Uani 1 1 d . . . . .
O13 O 0.87516(12) 0.7429(3) 0.75077(14) 0.0235(5) Uani 1 1 d . . . . .
O14 O 0.88009(11) 0.4832(3) 0.68849(14) 0.0232(5) Uani 1 1 d . . . . .
O12 O 0.77532(12) 1.2183(3) 0.84132(14) 0.0259(6) Uani 1 1 d . . . . .
O3 O 0.93937(13) 0.1420(3) 1.03579(15) 0.0310(6) Uani 1 1 d . . . . .
O11 O 0.87344(12) 1.3617(3) 0.87778(14) 0.0273(6) Uani 1 1 d . . . . .
O9 O 0.50033(12) 1.4026(3) 0.37854(15) 0.0293(6) Uani 1 1 d . . . . .
O6 O 0.38420(12) 0.7886(3) 0.82778(15) 0.0268(6) Uani 1 1 d . . . . .
O1 O 0.98001(11) 0.3895(3) 1.10737(14) 0.0269(6) Uani 1 1 d . . . . .
O8 O 0.55024(12) 1.6080(3) 0.47633(15) 0.0274(6) Uani 1 1 d . . . . .
O15 O 0.78575(11) 0.5672(3) 0.70836(14) 0.0253(5) Uani 1 1 d . . . . .
N4 N 0.82950(13) 0.7936(3) 0.90141(16) 0.0165(6) Uani 1 1 d . . . . .
O2 O 0.86699(12) 0.3343(3) 1.05965(15) 0.0307(6) Uani 1 1 d . . . . .
N14 N 0.74979(13) 0.9917(4) 0.66500(16) 0.0164(6) Uani 1 1 d . . . . .
N1 N 0.90093(13) 0.7376(4) 1.02719(16) 0.0169(6) Uani 1 1 d . . . . .
N9 N 0.69547(13) 0.7858(3) 0.77993(16) 0.0169(6) Uani 1 1 d . . . . .
N6 N 0.61578(13) 0.6299(3) 0.80339(15) 0.0161(6) Uani 1 1 d . . . . .
N16 N 0.84733(13) 0.5957(4) 0.71544(16) 0.0184(6) Uani 1 1 d . . . . .
N17 N 0.83683(14) 1.2288(4) 0.84697(16) 0.0211(6) Uani 1 1 d . . . . .
O5 O 0.43295(13) 0.5930(4) 0.92925(16) 0.0366(7) Uani 1 1 d . . . . .
N11 N 0.72972(13) 1.1838(4) 0.56133(16) 0.0176(6) Uani 1 1 d . . . . .
N15 N 0.54877(15) 1.4730(4) 0.43278(18) 0.0233(7) Uani 1 1 d . . . . .
N3 N 0.79479(13) 0.7744(4) 0.95817(16) 0.0208(6) Uani 1 1 d . . . . .
N10 N 0.42783(14) 0.6795(4) 0.86532(18) 0.0230(6) Uani 1 1 d . . . . .
N7 N 0.59407(14) 0.8060(4) 0.79082(18) 0.0247(7) Uani 1 1 d . . . . .
N2 N 0.83774(13) 0.7415(4) 1.03399(17) 0.0220(6) Uani 1 1 d . . . . .
N5 N 0.92309(15) 0.2818(4) 1.06479(17) 0.0246(7) Uani 1 1 d . . . . .
N8 N 0.64255(13) 0.8984(4) 0.77694(17) 0.0230(6) Uani 1 1 d . . . . .
N12 N 0.69873(14) 1.0258(4) 0.52715(17) 0.0223(6) Uani 1 1 d . . . . .
N13 N 0.71065(13) 0.9093(4) 0.58987(16) 0.0214(6) Uani 1 1 d . . . . .
C4 C 0.67752(16) 0.6203(4) 0.79631(19) 0.0188(7) Uani 1 1 d . . . . .
H4 H 0.704394 0.512413 0.802050 0.023 Uiso 1 1 calc R U . . .
C1 C 0.89472(16) 0.7705(4) 0.9458(2) 0.0180(7) Uani 1 1 d . . . . .
H1 H 0.931427 0.776388 0.923436 0.022 Uiso 1 1 calc R U . . .
C5 C 0.57166(16) 0.4826(4) 0.8161(2) 0.0174(7) Uani 1 1 d . . . . .
H5A H 0.600518 0.373786 0.839570 0.021 Uiso 1 1 calc R U . . .
H5B H 0.538102 0.448177 0.759327 0.021 Uiso 1 1 calc R U . . .
C7 C 0.76062(16) 1.1605(4) 0.6446(2) 0.0208(7) Uani 1 1 d . . . . .
H7 H 0.786517 1.250789 0.683731 0.025 Uiso 1 1 calc R U . . .
C9 C 0.66961(15) 1.4724(4) 0.5054(2) 0.0209(7) Uani 1 1 d . . . . .
H9A H 0.664071 1.486263 0.562488 0.025 Uiso 1 1 calc R U . . .
H9B H 0.676090 1.595108 0.483759 0.025 Uiso 1 1 calc R U . . .
C8 C 0.72907(16) 1.3502(4) 0.5114(2) 0.0201(7) Uani 1 1 d . . . . .
H8A H 0.727039 1.315391 0.452529 0.024 Uiso 1 1 calc R U . . .
H8B H 0.772388 1.418483 0.538676 0.024 Uiso 1 1 calc R U . . .
C6 C 0.53326(16) 0.5326(4) 0.8755(2) 0.0199(7) Uani 1 1 d . . . . .
H6A H 0.513814 0.421611 0.893040 0.024 Uiso 1 1 calc R U . . .
H6B H 0.564288 0.593459 0.927864 0.024 Uiso 1 1 calc R U . . .
C2 C 0.96307(16) 0.7216(5) 1.1037(2) 0.0231(8) Uani 1 1 d . . . . .
H2A H 0.964878 0.826604 1.142374 0.028 Uiso 1 1 calc R U . . .
H2B H 1.003927 0.729070 1.085310 0.028 Uiso 1 1 calc R U . . .
C3 C 0.96667(17) 0.5468(5) 1.1533(2) 0.0238(8) Uani 1 1 d . . . . .
H3A H 1.003616 0.557016 1.209982 0.029 Uiso 1 1 calc R U . . .
H3B H 0.922656 0.528325 1.163635 0.029 Uiso 1 1 calc R U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O10 2.117(2) . ?
Cu1 O13 2.268(2) . ?
Cu1 N4 1.987(2) . ?
Cu1 N14 1.973(2) . ?
Cu1 N9 2.028(3) . ?
O7 N15 1.393(3) . ?
O7 C9 1.453(4) . ?
O10 N17 1.294(3) . ?
O4 N10 1.396(3) . ?
O4 C6 1.457(4) . ?
O13 N16 1.264(3) . ?
O14 N16 1.239(3) . ?
O12 N17 1.245(3) . ?
O3 N5 1.221(3) . ?
O11 N17 1.229(3) . ?
O9 N15 1.209(3) . ?
O6 N10 1.206(3) . ?
O1 N5 1.392(4) . ?
O1 C3 1.451(4) . ?
O8 N15 1.213(3) . ?
O15 N16 1.256(3) . ?
N4 N3 1.365(3) . ?
N4 C1 1.309(4) . ?
O2 N5 1.197(3) . ?
N14 N13 1.368(3) . ?
N14 C7 1.316(4) . ?
N1 N2 1.348(3) . ?
N1 C1 1.325(4) . ?
N1 C2 1.469(4) . ?
N9 N8 1.356(3) . ?
N9 C4 1.317(4) . ?
N6 N7 1.354(3) . ?
N6 C4 1.322(4) . ?
N6 C5 1.470(4) . ?
O5 N10 1.202(3) . ?
N11 N12 1.347(4) . ?
N11 C7 1.315(4) . ?
N11 C8 1.464(4) . ?
N3 N2 1.287(3) . ?
N7 N8 1.291(4) . ?
N12 N13 1.296(4) . ?
C4 H4 0.9500 . ?
C1 H1 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.499(4) . ?
C7 H7 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.495(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.503(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O10 Cu1 O13 80.22(8) . . ?
N4 Cu1 O10 85.85(9) . . ?
N4 Cu1 O13 87.99(9) . . ?
N4 Cu1 N9 89.14(10) . . ?
N14 Cu1 O10 89.34(9) . . ?
N14 Cu1 O13 93.19(9) . . ?
N14 Cu1 N4 174.78(11) . . ?
N14 Cu1 N9 93.88(10) . . ?
N9 Cu1 O10 147.88(9) . . ?
N9 Cu1 O13 131.34(9) . . ?
N15 O7 C9 113.3(2) . . ?
N17 O10 Cu1 108.33(18) . . ?
N10 O4 C6 113.3(2) . . ?
N16 O13 Cu1 102.04(18) . . ?
N5 O1 C3 115.6(2) . . ?
N3 N4 Cu1 124.55(19) . . ?
C1 N4 Cu1 128.1(2) . . ?
C1 N4 N3 106.5(2) . . ?
N13 N14 Cu1 128.1(2) . . ?
C7 N14 Cu1 125.5(2) . . ?
C7 N14 N13 106.3(2) . . ?
N2 N1 C2 121.4(2) . . ?
C1 N1 N2 108.4(2) . . ?
C1 N1 C2 129.8(3) . . ?
N8 N9 Cu1 122.4(2) . . ?
C4 N9 Cu1 130.1(2) . . ?
C4 N9 N8 106.5(3) . . ?
N7 N6 C5 121.8(2) . . ?
C4 N6 N7 108.5(3) . . ?
C4 N6 C5 129.6(3) . . ?
O14 N16 O13 120.7(3) . . ?
O14 N16 O15 121.1(3) . . ?
O15 N16 O13 118.2(3) . . ?
O12 N17 O10 117.4(3) . . ?
O11 N17 O10 119.3(3) . . ?
O11 N17 O12 123.3(3) . . ?
N12 N11 C8 124.2(2) . . ?
C7 N11 N12 108.7(3) . . ?
C7 N11 C8 127.1(3) . . ?
O9 N15 O7 113.0(3) . . ?
O9 N15 O8 129.2(3) . . ?
O8 N15 O7 117.8(3) . . ?
N2 N3 N4 109.5(2) . . ?
O6 N10 O4 113.2(3) . . ?
O5 N10 O4 118.1(3) . . ?
O5 N10 O6 128.7(3) . . ?
N8 N7 N6 106.6(2) . . ?
N3 N2 N1 107.0(2) . . ?
O3 N5 O1 111.8(3) . . ?
O2 N5 O3 128.9(3) . . ?
O2 N5 O1 119.3(3) . . ?
N7 N8 N9 110.0(3) . . ?
N13 N12 N11 107.0(2) . . ?
N12 N13 N14 109.2(3) . . ?
N9 C4 N6 108.5(3) . . ?
N9 C4 H4 125.8 . . ?
N6 C4 H4 125.8 . . ?
N4 C1 N1 108.5(3) . . ?
N4 C1 H1 125.7 . . ?
N1 C1 H1 125.7 . . ?
N6 C5 H5A 108.8 . . ?
N6 C5 H5B 108.8 . . ?
N6 C5 C6 113.9(3) . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
N14 C7 H7 125.6 . . ?
N11 C7 N14 108.8(3) . . ?
N11 C7 H7 125.6 . . ?
O7 C9 H9A 110.8 . . ?
O7 C9 H9B 110.8 . . ?
O7 C9 C8 104.8(3) . . ?
H9A C9 H9B 108.9 . . ?
C8 C9 H9A 110.8 . . ?
C8 C9 H9B 110.8 . . ?
N11 C8 C9 112.5(3) . . ?
N11 C8 H8A 109.1 . . ?
N11 C8 H8B 109.1 . . ?
C9 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
O4 C6 C5 106.5(2) . . ?
O4 C6 H6A 110.4 . . ?
O4 C6 H6B 110.4 . . ?
C5 C6 H6A 110.4 . . ?
C5 C6 H6B 110.4 . . ?
H6A C6 H6B 108.6 . . ?
N1 C2 H2A 108.8 . . ?
N1 C2 H2B 108.8 . . ?
N1 C2 C3 113.7(3) . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
O1 C3 C2 111.8(3) . . ?
O1 C3 H3A 109.3 . . ?
O1 C3 H3B 109.3 . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O10 N17 O12 -6.8(3) . . . . ?
Cu1 O10 N17 O11 174.6(2) . . . . ?
Cu1 O13 N16 O14 178.9(2) . . . . ?
Cu1 O13 N16 O15 -1.0(3) . . . . ?
Cu1 N4 N3 N2 -170.4(2) . . . . ?
Cu1 N4 C1 N1 170.3(2) . . . . ?
Cu1 N14 N13 N12 -177.0(2) . . . . ?
Cu1 N14 C7 N11 177.42(19) . . . . ?
Cu1 N9 N8 N7 -169.8(2) . . . . ?
Cu1 N9 C4 N6 168.5(2) . . . . ?
O7 C9 C8 N11 -73.8(3) . . . . ?
N4 N3 N2 N1 -0.4(3) . . . . ?
N1 C2 C3 O1 71.6(3) . . . . ?
N6 N7 N8 N9 0.2(3) . . . . ?
N6 C5 C6 O4 74.0(3) . . . . ?
N11 N12 N13 N14 -0.3(3) . . . . ?
N15 O7 C9 C8 178.4(2) . . . . ?
N3 N4 C1 N1 0.2(3) . . . . ?
N10 O4 C6 C5 164.7(2) . . . . ?
N7 N6 C4 N9 0.2(3) . . . . ?
N7 N6 C5 C6 -43.2(4) . . . . ?
N2 N1 C1 N4 -0.4(4) . . . . ?
N2 N1 C2 C3 62.1(4) . . . . ?
N5 O1 C3 C2 -101.5(3) . . . . ?
N8 N9 C4 N6 -0.1(3) . . . . ?
N12 N11 C7 N14 -0.5(4) . . . . ?
N12 N11 C8 C9 90.3(3) . . . . ?
N13 N14 C7 N11 0.3(3) . . . . ?
C4 N9 N8 N7 -0.1(3) . . . . ?
C4 N6 N7 N8 -0.3(3) . . . . ?
C4 N6 C5 C6 141.6(3) . . . . ?
C1 N4 N3 N2 0.1(3) . . . . ?
C1 N1 N2 N3 0.5(3) . . . . ?
C1 N1 C2 C3 -126.3(3) . . . . ?
C5 N6 N7 N8 -176.3(3) . . . . ?
C5 N6 C4 N9 175.9(3) . . . . ?
C7 N14 N13 N12 0.0(3) . . . . ?
C7 N11 N12 N13 0.5(3) . . . . ?
C7 N11 C8 C9 -91.1(4) . . . . ?
C9 O7 N15 O9 175.6(3) . . . . ?
C9 O7 N15 O8 -4.8(4) . . . . ?
C8 N11 N12 N13 179.4(3) . . . . ?
C8 N11 C7 N14 -179.3(3) . . . . ?
C6 O4 N10 O6 176.8(3) . . . . ?
C6 O4 N10 O5 -2.4(4) . . . . ?
C2 N1 N2 N3 173.7(3) . . . . ?
C2 N1 C1 N4 -172.9(3) . . . . ?
C3 O1 N5 O3 -172.5(2) . . . . ?
C3 O1 N5 O2 8.6(4) . . . . ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?

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
? ? ? ? ? ? ? ?

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;



_refine_diff_density_max         0.569
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.087

_shelxl_version_number           ?




_olex2_submission_original_sample_id qx042
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
;
_oxdiff_exptl_absorpt_empirical_full_max 1.094
_oxdiff_exptl_absorpt_empirical_full_min 0.934

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_px364
_database_code_depnum_ccdc_archive 'CCDC 2080671'
loop_
_audit_author_name
_audit_author_address
'Joerg Stierstorfer'
;University of Munich (LMU)
Germany
;
_audit_update_record             
;
2021-05-17 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;
_audit_creation_date             2021-02-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;


_chemical_name_systematic        
'bis(2-nitratoethyl-5H-tetrazole) dipicrato copper(II)'
_chemical_name_common            
'bis(2-nitratoethyl-5H-tetrazole) dipicrato copper(II)'
_chemical_compound_source        ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H14 Cu N16 O20'
_chemical_formula_sum            'C18 H14 Cu N16 O20'
_chemical_formula_weight         837.99

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'


_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.5499(4)
_cell_length_b                   8.7690(6)
_cell_length_c                   14.0403(11)
_cell_angle_alpha                71.967(6)
_cell_angle_beta                 89.224(5)
_cell_angle_gamma                74.396(5)
_cell_volume                     736.40(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    132
_cell_measurement_reflns_used    1510
_cell_measurement_theta_min      2.4870
_cell_measurement_theta_max      28.8150

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.477
_exptl_crystal_size_mid          0.291
_exptl_crystal_size_min          0.123
_exptl_absorpt_coefficient_mu    0.864
_shelx_estimated_absorpt_T_min   0.683
_shelx_estimated_absorpt_T_max   0.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92101
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           ?


_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_F_000             423
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?



_diffrn_ambient_temperature      132
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9809
_diffrn_reflns_number            5569
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.517
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3006
_reflns_number_gt                2432
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 2.1c, Crystal Impact GbR'
_computing_publication_material  'Encifer 1.5.1, CCDC 2014'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0325P)²+0.6032P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details ?

_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3006
_refine_ls_number_parameters     250
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.0949
_refine_ls_wR_factor_gt          0.0875
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000


_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3



_diffrn_orient_matrix_UB_11      -0.0313673000
_diffrn_orient_matrix_UB_12      0.0856919000
_diffrn_orient_matrix_UB_13      -0.0291334000
_diffrn_orient_matrix_UB_21      0.0035503000
_diffrn_orient_matrix_UB_22      -0.0223924000
_diffrn_orient_matrix_UB_23      -0.0445278000
_diffrn_orient_matrix_UB_31      -0.1082548000
_diffrn_orient_matrix_UB_32      0.0001293000
_diffrn_orient_matrix_UB_33      0.0027561000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  49.00   1.00   15.00    --  -15.28  57.00 120.00   78
  2  ω    -32.00  45.00   1.00   15.00    --  -15.28  57.00-120.00   77
  3  ω    -25.00  11.00   1.00   15.00    --  -15.28 -77.00   0.00   36
  4  ω    -34.00  11.00   1.00   15.00    --  -15.28 -77.00 120.00   45
  5  ω    -35.00  -7.00   1.00   15.00    --  -15.28 -77.00 -90.00   28
  6  ω      3.00  28.00   1.00   15.00    --  -15.28  77.00 150.00   25
  7  ω    -78.00 -10.00   1.00   15.00    --  -15.28 -57.00 -30.00   68
;



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'
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'


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 0.500000 1.000000 0.500000 0.01532(15) Uani 1 2 d S . P . .
O4 O 0.7058(3) 0.7958(2) 0.57349(14) 0.0166(4) Uani 1 1 d . . . . .
O8 O 0.8224(3) 0.1130(2) 0.90866(14) 0.0211(5) Uani 1 1 d . . . . .
O1 O 0.3618(3) 1.3176(2) 0.09298(15) 0.0195(5) Uani 1 1 d . . . . .
O9 O 1.1640(3) 0.5514(3) 0.78803(16) 0.0263(5) Uani 1 1 d . . . . .
O2 O 0.3509(3) 1.2286(3) -0.03985(15) 0.0248(5) Uani 1 1 d . . . . .
O5 O 0.3489(3) 0.7846(3) 0.48254(16) 0.0276(5) Uani 1 1 d . . . . .
O7 O 0.6009(3) 0.0924(2) 0.80370(16) 0.0256(5) Uani 1 1 d . . . . .
O6 O 0.2297(3) 0.5708(3) 0.54447(17) 0.0299(5) Uani 1 1 d . . . . .
O3 O 0.0640(3) 1.3093(3) 0.03202(17) 0.0279(5) Uani 1 1 d . . . . .
N2 N 0.7312(3) 1.0367(3) 0.22915(17) 0.0137(5) Uani 1 1 d . . . . .
N7 N 0.7059(4) 0.1697(3) 0.83081(18) 0.0174(5) Uani 1 1 d . . . . .
N4 N 0.6619(4) 0.9895(3) 0.37923(17) 0.0157(5) Uani 1 1 d . . . . .
N3 N 0.6006(3) 1.0971(3) 0.28780(17) 0.0146(5) Uani 1 1 d . . . . .
O10 O 0.9496(4) 0.7984(3) 0.72237(18) 0.0331(6) Uani 1 1 d . . . . .
N5 N 0.2522(4) 1.2810(3) 0.02196(18) 0.0204(6) Uani 1 1 d . . . . .
N8 N 0.9940(4) 0.6470(3) 0.74347(18) 0.0189(5) Uani 1 1 d . . . . .
N6 N 0.3605(4) 0.6482(3) 0.54620(18) 0.0187(5) Uani 1 1 d . . . . .
N1 N 0.8771(4) 0.8939(3) 0.27577(18) 0.0208(6) Uani 1 1 d . . . . .
C9 C 0.8358(4) 0.5695(3) 0.7204(2) 0.0142(6) Uani 1 1 d . . . . .
C7 C 0.6938(4) 0.3386(3) 0.7667(2) 0.0144(6) Uani 1 1 d . . . . .
C4 C 0.6877(4) 0.6589(3) 0.6346(2) 0.0134(6) Uani 1 1 d . . . . .
C6 C 0.5395(4) 0.4162(3) 0.6894(2) 0.0163(6) Uani 1 1 d . . . . .
H6 H 0.437430 0.362318 0.679511 0.020 Uiso 1 1 calc R U . . .
C8 C 0.8436(4) 0.4145(3) 0.7841(2) 0.0153(6) Uani 1 1 d . . . . .
H8 H 0.948707 0.360081 0.838785 0.018 Uiso 1 1 calc R U . . .
C1 C 0.8288(4) 0.8689(4) 0.3698(2) 0.0208(7) Uani 1 1 d . . . . .
H1 H 0.903769 0.776088 0.424528 0.025 Uiso 1 1 calc R U . . .
C5 C 0.5326(4) 0.5741(3) 0.6253(2) 0.0148(6) Uani 1 1 d . . . . .
C2 C 0.7165(4) 1.1096(3) 0.1193(2) 0.0171(6) Uani 1 1 d . . . . .
H2A H 0.651078 1.044377 0.088942 0.021 Uiso 1 1 calc R U . . .
H2B H 0.861754 1.100415 0.096483 0.021 Uiso 1 1 calc R U . . .
C3 C 0.5888(4) 1.2892(3) 0.0823(2) 0.0177(6) Uani 1 1 d . . . . .
H3A H 0.643650 1.351169 0.119309 0.021 Uiso 1 1 calc R U . . .
H3B H 0.610977 1.336153 0.010373 0.021 Uiso 1 1 calc R U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O4 1.9193(18) 2_676 ?
Cu1 O4 1.9193(18) . ?
Cu1 O5 2.430(2) 2_676 ?
Cu1 O5 2.430(2) . ?
Cu1 N4 2.001(2) 2_676 ?
Cu1 N4 2.001(2) . ?
O4 C4 1.275(3) . ?
O8 N7 1.227(3) . ?
O1 N5 1.398(3) . ?
O1 C3 1.454(3) . ?
O9 N8 1.235(3) . ?
O2 N5 1.206(3) . ?
O5 N6 1.236(3) . ?
O7 N7 1.223(3) . ?
O6 N6 1.233(3) . ?
O3 N5 1.205(3) . ?
N2 N3 1.303(3) . ?
N2 N1 1.332(3) . ?
N2 C2 1.469(3) . ?
N7 C7 1.457(3) . ?
N4 N3 1.326(3) . ?
N4 C1 1.339(3) . ?
O10 N8 1.219(3) . ?
N8 C9 1.471(3) . ?
N6 C5 1.456(4) . ?
N1 C1 1.318(4) . ?
C9 C4 1.430(4) . ?
C9 C8 1.364(4) . ?
C7 C6 1.365(4) . ?
C7 C8 1.387(4) . ?
C4 C5 1.439(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.387(4) . ?
C8 H8 0.9500 . ?
C1 H1 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.499(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cu1 O4 180.0 2_676 . ?
O4 Cu1 O5 76.34(7) . . ?
O4 Cu1 O5 103.67(8) . 2_676 ?
O4 Cu1 O5 103.67(8) 2_676 . ?
O4 Cu1 O5 76.33(7) 2_676 2_676 ?
O4 Cu1 N4 92.90(8) 2_676 . ?
O4 Cu1 N4 92.90(8) . 2_676 ?
O4 Cu1 N4 87.10(8) 2_676 2_676 ?
O4 Cu1 N4 87.10(8) . . ?
O5 Cu1 O5 180.00(4) 2_676 . ?
N4 Cu1 O5 89.48(8) 2_676 2_676 ?
N4 Cu1 O5 90.52(8) . 2_676 ?
N4 Cu1 O5 90.52(8) 2_676 . ?
N4 Cu1 O5 89.48(8) . . ?
N4 Cu1 N4 180.0 . 2_676 ?
C4 O4 Cu1 132.44(17) . . ?
N5 O1 C3 114.6(2) . . ?
N6 O5 Cu1 126.86(18) . . ?
N3 N2 N1 114.7(2) . . ?
N3 N2 C2 124.5(2) . . ?
N1 N2 C2 120.7(2) . . ?
O8 N7 C7 117.9(2) . . ?
O7 N7 O8 123.9(2) . . ?
O7 N7 C7 118.2(2) . . ?
N3 N4 Cu1 123.78(17) . . ?
N3 N4 C1 106.7(2) . . ?
C1 N4 Cu1 128.97(19) . . ?
N2 N3 N4 105.0(2) . . ?
O2 N5 O1 118.7(2) . . ?
O3 N5 O1 112.6(2) . . ?
O3 N5 O2 128.7(3) . . ?
O9 N8 C9 116.8(2) . . ?
O10 N8 O9 123.5(3) . . ?
O10 N8 C9 119.6(2) . . ?
O5 N6 C5 120.1(2) . . ?
O6 N6 O5 121.6(2) . . ?
O6 N6 C5 118.3(2) . . ?
C1 N1 N2 101.3(2) . . ?
C4 C9 N8 119.0(2) . . ?
C8 C9 N8 116.2(2) . . ?
C8 C9 C4 124.9(3) . . ?
C6 C7 N7 119.3(2) . . ?
C6 C7 C8 121.7(3) . . ?
C8 C7 N7 118.9(2) . . ?
O4 C4 C9 120.4(2) . . ?
O4 C4 C5 126.5(3) . . ?
C9 C4 C5 113.0(2) . . ?
C7 C6 H6 120.2 . . ?
C7 C6 C5 119.7(3) . . ?
C5 C6 H6 120.2 . . ?
C9 C8 C7 118.1(3) . . ?
C9 C8 H8 120.9 . . ?
C7 C8 H8 120.9 . . ?
N4 C1 H1 123.9 . . ?
N1 C1 N4 112.2(2) . . ?
N1 C1 H1 123.9 . . ?
C4 C5 N6 121.7(2) . . ?
C6 C5 N6 115.8(2) . . ?
C6 C5 C4 122.5(3) . . ?
N2 C2 H2A 108.9 . . ?
N2 C2 H2B 108.9 . . ?
N2 C2 C3 113.2(2) . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 H2A 108.9 . . ?
C3 C2 H2B 108.9 . . ?
O1 C3 C2 114.8(2) . . ?
O1 C3 H3A 108.6 . . ?
O1 C3 H3B 108.6 . . ?
C2 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
H3A C3 H3B 107.5 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O4 C4 C9 -142.3(2) . . . . ?
Cu1 O4 C4 C5 40.7(4) . . . . ?
Cu1 O5 N6 O6 157.0(2) . . . . ?
Cu1 O5 N6 C5 -23.5(3) . . . . ?
Cu1 N4 N3 N2 -172.35(17) . . . . ?
Cu1 N4 C1 N1 171.57(19) . . . . ?
O4 C4 C5 N6 -6.2(4) . . . . ?
O4 C4 C5 C6 172.5(3) . . . . ?
O8 N7 C7 C6 -168.6(2) . . . . ?
O8 N7 C7 C8 13.3(4) . . . . ?
O9 N8 C9 C4 -151.6(2) . . . . ?
O9 N8 C9 C8 28.2(3) . . . . ?
O5 N6 C5 C4 2.7(4) . . . . ?
O5 N6 C5 C6 -176.2(2) . . . . ?
O7 N7 C7 C6 11.9(4) . . . . ?
O7 N7 C7 C8 -166.2(2) . . . . ?
O6 N6 C5 C4 -177.9(2) . . . . ?
O6 N6 C5 C6 3.3(4) . . . . ?
N2 N1 C1 N4 0.4(3) . . . . ?
N2 C2 C3 O1 -70.2(3) . . . . ?
N7 C7 C6 C5 -177.2(2) . . . . ?
N7 C7 C8 C9 177.0(2) . . . . ?
N3 N2 N1 C1 -0.4(3) . . . . ?
N3 N2 C2 C3 20.2(4) . . . . ?
N3 N4 C1 N1 -0.3(3) . . . . ?
O10 N8 C9 C4 31.5(4) . . . . ?
O10 N8 C9 C8 -148.7(3) . . . . ?
N5 O1 C3 C2 -76.6(3) . . . . ?
N8 C9 C4 O4 6.9(4) . . . . ?
N8 C9 C4 C5 -175.7(2) . . . . ?
N8 C9 C8 C7 178.3(2) . . . . ?
N1 N2 N3 N4 0.2(3) . . . . ?
N1 N2 C2 C3 -164.0(2) . . . . ?
C9 C4 C5 N6 176.6(2) . . . . ?
C9 C4 C5 C6 -4.7(4) . . . . ?
C7 C6 C5 N6 -178.9(2) . . . . ?
C7 C6 C5 C4 2.3(4) . . . . ?
C4 C9 C8 C7 -1.9(4) . . . . ?
C6 C7 C8 C9 -1.1(4) . . . . ?
C8 C9 C4 O4 -172.8(2) . . . . ?
C8 C9 C4 C5 4.6(4) . . . . ?
C8 C7 C6 C5 0.9(4) . . . . ?
C1 N4 N3 N2 0.1(3) . . . . ?
C2 N2 N3 N4 176.3(2) . . . . ?
C2 N2 N1 C1 -176.6(2) . . . . ?
C3 O1 N5 O2 0.9(3) . . . . ?
C3 O1 N5 O3 -178.6(2) . . . . ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?

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
? ? ? ? ? ? ? ?

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;



_refine_diff_density_max         0.479
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.080

_shelxl_version_number           ?




_olex2_submission_original_sample_id px364
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.113
_oxdiff_exptl_absorpt_empirical_full_min 0.912

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_px409
_database_code_depnum_ccdc_archive 'CCDC 2080670'
loop_
_audit_author_name
_audit_author_address
'Joerg Stierstorfer'
;University of Munich (LMU)
Germany
;
_audit_update_record             
;
2021-05-17 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;
_audit_creation_date             2021-02-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;


_chemical_name_systematic        
'bis(2-nitratoethyl-5H-tetrazole) trinitrophloroglucinato copper(II)'
_chemical_name_common            
'bis(2-nitratoethyl-5H-tetrazole) trinitrophloroglucinato copper(II)'
_chemical_compound_source        ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H11 Cu N13 O15'
_chemical_formula_sum            'C12 H11 Cu N13 O15'
_chemical_formula_weight         640.88

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'


_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3415(6)
_cell_length_b                   10.4028(6)
_cell_length_c                   10.8539(6)
_cell_angle_alpha                71.766(5)
_cell_angle_beta                 78.429(5)
_cell_angle_gamma                80.742(5)
_cell_volume                     1080.44(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    102
_cell_measurement_reflns_used    3336
_cell_measurement_theta_min      2.0020
_cell_measurement_theta_max      29.1570

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.338
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.138
_exptl_absorpt_coefficient_mu    1.123
_shelx_estimated_absorpt_T_min   0.703
_shelx_estimated_absorpt_T_max   0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93423
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           ?


_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.970
_exptl_crystal_F_000             646
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?



_diffrn_ambient_temperature      102
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9809
_diffrn_reflns_number            8987
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.001
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4412
_reflns_number_gt                3696
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 2.1c, Crystal Impact GbR'
_computing_publication_material  'Encifer 1.5.1, CCDC 2014'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0406P)²+0.5414P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details ?

_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4412
_refine_ls_number_parameters     374
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0880
_refine_ls_wR_factor_gt          0.0819
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000


_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3



_diffrn_orient_matrix_UB_11      0.0388886000
_diffrn_orient_matrix_UB_12      0.0502153000
_diffrn_orient_matrix_UB_13      0.0001669000
_diffrn_orient_matrix_UB_21      0.0575936000
_diffrn_orient_matrix_UB_22      -0.0473553000
_diffrn_orient_matrix_UB_23      -0.0001183000
_diffrn_orient_matrix_UB_31      0.0112796000
_diffrn_orient_matrix_UB_32      0.0211521000
_diffrn_orient_matrix_UB_33      -0.0697055000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  39.00   1.00   45.00    --   16.37  77.00 -30.00   40
  2  ω     39.00  88.00   1.00   45.00    --   16.37 178.00  90.00   49
  3  ω      6.00  47.00   1.00   45.00    --   16.37  38.00 -30.00   41
  4  ω     -9.00  30.00   1.00   45.00    --   16.37  77.00  90.00   39
  5  ω     -9.00  39.00   1.00   45.00    --   16.37  77.00-150.00   48
  6  ω    -38.00  32.00   1.00   45.00    --   16.37 -77.00 120.00   70
  7  ω    -55.00  45.00   1.00   45.00    --   16.37 -19.00 150.00  100
;



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'
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'


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 0.000000 0.500000 0.500000 0.01212(11) Uani 1 2 d S . P . .
Cu2 Cu 0.500000 0.500000 1.000000 0.01315(11) Uani 1 2 d S . P . .
O7 O 0.11720(16) 0.44314(17) 0.63153(15) 0.0146(4) Uani 1 1 d . . . . .
O13 O 0.38339(16) 0.42388(17) 0.93015(15) 0.0148(4) Uani 1 1 d . . . . .
O10 O -0.02716(17) 0.71894(18) 0.92352(17) 0.0190(4) Uani 1 1 d . . . . .
H10 H -0.002755 0.733296 0.986910 0.028 Uiso 1 1 calc R U . . .
O15 O 0.41681(18) 0.39988(19) 0.63238(17) 0.0220(4) Uani 1 1 d . . . . .
O12 O 0.30693(17) 0.59878(19) 1.08016(17) 0.0211(4) Uani 1 1 d . . . . .
O11 O 0.11042(17) 0.70266(18) 1.08506(17) 0.0204(4) Uani 1 1 d . . . . .
O14 O 0.34447(19) 0.22675(18) 0.78575(18) 0.0251(4) Uani 1 1 d . . . . .
O1 O 0.28173(18) 0.94895(18) 0.00976(16) 0.0200(4) Uani 1 1 d . . . . .
O3 O 0.10656(19) 1.08108(19) -0.06967(18) 0.0245(4) Uani 1 1 d . . . . .
O4 O 0.68152(18) 1.03678(17) 0.44449(17) 0.0207(4) Uani 1 1 d . . . . .
O8 O -0.09560(18) 0.64445(19) 0.61565(16) 0.0225(4) Uani 1 1 d . . . . .
N13 N 0.3410(2) 0.3488(2) 0.73173(19) 0.0149(4) Uani 1 1 d . . . . .
O2 O 0.2120(2) 0.92348(19) -0.15519(17) 0.0289(5) Uani 1 1 d . . . . .
N7 N 0.5862(2) 0.7758(2) 0.64597(19) 0.0152(4) Uani 1 1 d . . . . .
O9 O -0.18461(18) 0.6760(2) 0.80046(18) 0.0280(5) Uani 1 1 d . . . . .
O6 O 0.8835(2) 1.1019(2) 0.4167(2) 0.0344(5) Uani 1 1 d . . . . .
O5 O 0.7117(2) 1.24977(19) 0.3781(2) 0.0335(5) Uani 1 1 d . . . . .
N2 N 0.1673(2) 0.8420(2) 0.28614(19) 0.0162(4) Uani 1 1 d . . . . .
N12 N 0.2016(2) 0.6274(2) 1.03540(19) 0.0142(4) Uani 1 1 d . . . . .
N6 N 0.5573(2) 0.8681(2) 0.7119(2) 0.0191(5) Uani 1 1 d . . . . .
N4 N 0.1192(2) 0.6467(2) 0.39387(19) 0.0165(4) Uani 1 1 d . . . . .
N11 N -0.0884(2) 0.6367(2) 0.73073(19) 0.0141(4) Uani 1 1 d . . . . .
N8 N 0.5647(2) 0.6512(2) 0.71675(19) 0.0172(4) Uani 1 1 d . . . . .
N3 N 0.0664(2) 0.7699(2) 0.33483(19) 0.0162(4) Uani 1 1 d . . . . .
N9 N 0.5181(2) 0.6611(2) 0.83678(18) 0.0158(4) Uani 1 1 d . . . . .
N5 N 0.1915(2) 0.9899(2) -0.0780(2) 0.0199(5) Uani 1 1 d . . . . .
N1 N 0.2847(2) 0.7746(2) 0.3092(2) 0.0237(5) Uani 1 1 d . . . . .
N10 N 0.7679(2) 1.1364(2) 0.4104(2) 0.0228(5) Uani 1 1 d . . . . .
C7 C 0.1279(2) 0.4886(2) 0.7258(2) 0.0125(5) Uani 1 1 d . . . . .
C11 C 0.2747(2) 0.4793(2) 0.8876(2) 0.0123(5) Uani 1 1 d . . . . .
C12 C 0.2404(2) 0.4411(2) 0.7871(2) 0.0118(5) Uani 1 1 d . . . . .
C9 C 0.0593(2) 0.6275(2) 0.8819(2) 0.0125(5) Uani 1 1 d . . . . .
C8 C 0.0336(2) 0.5825(2) 0.7801(2) 0.0128(5) Uani 1 1 d . . . . .
C10 C 0.1797(2) 0.5788(2) 0.9349(2) 0.0123(5) Uani 1 1 d . . . . .
C5 C 0.6404(3) 0.8073(3) 0.5054(2) 0.0194(5) Uani 1 1 d . . . . .
H5A H 0.568053 0.851249 0.453740 0.023 Uiso 1 1 calc R U . . .
H5B H 0.676257 0.721583 0.483542 0.023 Uiso 1 1 calc R U . . .
C1 C 0.2511(3) 0.6521(3) 0.3772(3) 0.0220(6) Uani 1 1 d . . . . .
H1 H 0.312552 0.576726 0.410356 0.026 Uiso 1 1 calc R U . . .
C4 C 0.5153(3) 0.7918(3) 0.8315(2) 0.0179(5) Uani 1 1 d . . . . .
H4 H 0.486527 0.825785 0.905329 0.021 Uiso 1 1 calc R U . . .
C2 C 0.1490(3) 0.9866(2) 0.2143(2) 0.0193(5) Uani 1 1 d . . . . .
H2A H 0.142120 1.041578 0.275557 0.023 Uiso 1 1 calc R U . . .
H2B H 0.065024 1.006342 0.178036 0.023 Uiso 1 1 calc R U . . .
C3 C 0.2633(3) 1.0265(3) 0.1033(2) 0.0196(5) Uani 1 1 d . . . . .
H3A H 0.246952 1.124462 0.056613 0.023 Uiso 1 1 calc R U . . .
H3B H 0.345897 1.012877 0.140801 0.023 Uiso 1 1 calc R U . . .
C6 C 0.7486(3) 0.9001(3) 0.4673(2) 0.0201(6) Uani 1 1 d . . . . .
H6A H 0.801807 0.879310 0.538809 0.024 Uiso 1 1 calc R U . . .
H6B H 0.808246 0.889475 0.386711 0.024 Uiso 1 1 calc R U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O7 1.9473(16) . ?
Cu1 O7 1.9473(16) 2_566 ?
Cu1 O8 2.2396(17) . ?
Cu1 O8 2.2395(17) 2_566 ?
Cu1 N4 2.027(2) 2_566 ?
Cu1 N4 2.027(2) . ?
Cu2 O13 1.9251(16) . ?
Cu2 O13 1.9250(16) 2_667 ?
Cu2 O12 2.2365(17) . ?
Cu2 O12 2.2365(17) 2_667 ?
Cu2 N9 2.0228(19) 2_667 ?
Cu2 N9 2.0227(19) . ?
O7 C7 1.284(3) . ?
O13 C11 1.281(3) . ?
O10 H10 0.8400 . ?
O10 C9 1.319(3) . ?
O15 N13 1.223(2) . ?
O12 N12 1.237(3) . ?
O11 N12 1.270(3) . ?
O14 N13 1.219(3) . ?
O1 N5 1.391(3) . ?
O1 C3 1.450(3) . ?
O3 N5 1.197(3) . ?
O4 N10 1.391(3) . ?
O4 C6 1.448(3) . ?
O8 N11 1.243(3) . ?
N13 C12 1.467(3) . ?
O2 N5 1.212(3) . ?
N7 N6 1.332(3) . ?
N7 N8 1.312(3) . ?
N7 C5 1.467(3) . ?
O9 N11 1.221(3) . ?
O6 N10 1.201(3) . ?
O5 N10 1.206(3) . ?
N2 N3 1.309(3) . ?
N2 N1 1.329(3) . ?
N2 C2 1.462(3) . ?
N12 C10 1.406(3) . ?
N6 C4 1.321(3) . ?
N4 N3 1.324(3) . ?
N4 C1 1.348(3) . ?
N11 C8 1.432(3) . ?
N8 N9 1.325(3) . ?
N9 C4 1.339(3) . ?
N1 C1 1.319(3) . ?
C7 C12 1.400(3) . ?
C7 C8 1.441(3) . ?
C11 C12 1.395(3) . ?
C11 C10 1.450(3) . ?
C9 C8 1.412(3) . ?
C9 C10 1.429(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.505(4) . ?
C1 H1 0.9500 . ?
C4 H4 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.515(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Cu1 O7 180.00(7) . 2_566 ?
O7 Cu1 O8 97.29(7) 2_566 . ?
O7 Cu1 O8 82.72(7) 2_566 2_566 ?
O7 Cu1 O8 82.71(7) . . ?
O7 Cu1 O8 97.29(7) . 2_566 ?
O7 Cu1 N4 91.37(8) . 2_566 ?
O7 Cu1 N4 91.37(8) 2_566 . ?
O7 Cu1 N4 88.63(8) 2_566 2_566 ?
O7 Cu1 N4 88.63(8) . . ?
O8 Cu1 O8 180.0 2_566 . ?
N4 Cu1 O8 86.46(7) 2_566 2_566 ?
N4 Cu1 O8 93.54(7) . 2_566 ?
N4 Cu1 O8 93.54(7) 2_566 . ?
N4 Cu1 O8 86.46(7) . . ?
N4 Cu1 N4 180.0 2_566 . ?
O13 Cu2 O13 180.00(8) 2_667 . ?
O13 Cu2 O12 81.68(7) 2_667 2_667 ?
O13 Cu2 O12 98.32(7) 2_667 . ?
O13 Cu2 O12 81.68(7) . . ?
O13 Cu2 O12 98.32(7) . 2_667 ?
O13 Cu2 N9 91.71(7) 2_667 2_667 ?
O13 Cu2 N9 88.29(7) . 2_667 ?
O13 Cu2 N9 91.71(7) . . ?
O13 Cu2 N9 88.29(7) 2_667 . ?
O12 Cu2 O12 180.0 2_667 . ?
N9 Cu2 O12 89.10(8) . 2_667 ?
N9 Cu2 O12 90.90(7) 2_667 2_667 ?
N9 Cu2 O12 90.90(8) . . ?
N9 Cu2 O12 89.10(8) 2_667 . ?
N9 Cu2 N9 180.0 . 2_667 ?
C7 O7 Cu1 132.82(16) . . ?
C11 O13 Cu2 128.63(15) . . ?
C9 O10 H10 109.5 . . ?
N12 O12 Cu2 128.26(14) . . ?
N5 O1 C3 114.54(18) . . ?
N10 O4 C6 113.30(19) . . ?
N11 O8 Cu1 128.43(15) . . ?
O15 N13 C12 117.42(19) . . ?
O14 N13 O15 123.6(2) . . ?
O14 N13 C12 118.96(19) . . ?
N6 N7 C5 123.8(2) . . ?
N8 N7 N6 114.99(19) . . ?
N8 N7 C5 121.2(2) . . ?
N3 N2 N1 115.0(2) . . ?
N3 N2 C2 121.4(2) . . ?
N1 N2 C2 123.6(2) . . ?
O12 N12 O11 117.33(19) . . ?
O12 N12 C10 122.7(2) . . ?
O11 N12 C10 120.0(2) . . ?
C4 N6 N7 101.15(19) . . ?
N3 N4 Cu1 120.00(16) . . ?
N3 N4 C1 106.9(2) . . ?
C1 N4 Cu1 132.75(18) . . ?
O8 N11 C8 119.50(19) . . ?
O9 N11 O8 120.0(2) . . ?
O9 N11 C8 120.51(19) . . ?
N7 N8 N9 104.50(19) . . ?
N2 N3 N4 104.8(2) . . ?
N8 N9 Cu2 124.19(16) . . ?
N8 N9 C4 107.17(19) . . ?
C4 N9 Cu2 127.05(16) . . ?
O3 N5 O1 119.4(2) . . ?
O3 N5 O2 128.5(2) . . ?
O2 N5 O1 112.1(2) . . ?
C1 N1 N2 101.5(2) . . ?
O6 N10 O4 118.8(2) . . ?
O6 N10 O5 128.9(2) . . ?
O5 N10 O4 112.2(2) . . ?
O7 C7 C12 118.2(2) . . ?
O7 C7 C8 127.0(2) . . ?
C12 C7 C8 114.8(2) . . ?
O13 C11 C12 118.4(2) . . ?
O13 C11 C10 126.5(2) . . ?
C12 C11 C10 115.1(2) . . ?
C7 C12 N13 116.4(2) . . ?
C11 C12 N13 115.3(2) . . ?
C11 C12 C7 128.1(2) . . ?
O10 C9 C8 119.0(2) . . ?
O10 C9 C10 120.7(2) . . ?
C8 C9 C10 120.3(2) . . ?
N11 C8 C7 121.4(2) . . ?
C9 C8 N11 117.2(2) . . ?
C9 C8 C7 121.4(2) . . ?
N12 C10 C11 121.4(2) . . ?
N12 C10 C9 118.3(2) . . ?
C9 C10 C11 120.3(2) . . ?
N7 C5 H5A 109.2 . . ?
N7 C5 H5B 109.2 . . ?
N7 C5 C6 112.0(2) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
N4 C1 H1 124.1 . . ?
N1 C1 N4 111.8(2) . . ?
N1 C1 H1 124.1 . . ?
N6 C4 N9 112.2(2) . . ?
N6 C4 H4 123.9 . . ?
N9 C4 H4 123.9 . . ?
N2 C2 H2A 109.4 . . ?
N2 C2 H2B 109.4 . . ?
N2 C2 C3 111.3(2) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
O1 C3 C2 113.0(2) . . ?
O1 C3 H3A 109.0 . . ?
O1 C3 H3B 109.0 . . ?
C2 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
O4 C6 C5 105.7(2) . . ?
O4 C6 H6A 110.6 . . ?
O4 C6 H6B 110.6 . . ?
C5 C6 H6A 110.6 . . ?
C5 C6 H6B 110.6 . . ?
H6A C6 H6B 108.7 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O7 C7 C12 -167.49(15) . . . . ?
Cu1 O7 C7 C8 14.5(3) . . . . ?
Cu1 O8 N11 O9 -144.43(18) . . . . ?
Cu1 O8 N11 C8 36.1(3) . . . . ?
Cu1 N4 N3 N2 174.42(14) . . . . ?
Cu1 N4 C1 N1 -173.35(17) . . . . ?
Cu2 O13 C11 C12 148.69(17) . . . . ?
Cu2 O13 C11 C10 -32.3(3) . . . . ?
Cu2 O12 N12 O11 -169.05(14) . . . . ?
Cu2 O12 N12 C10 11.9(3) . . . . ?
Cu2 N9 C4 N6 166.62(17) . . . . ?
O7 C7 C12 N13 3.7(3) . . . . ?
O7 C7 C12 C11 177.7(2) . . . . ?
O7 C7 C8 N11 0.1(4) . . . . ?
O7 C7 C8 C9 -178.2(2) . . . . ?
O13 C11 C12 N13 -5.5(3) . . . . ?
O13 C11 C12 C7 -179.6(2) . . . . ?
O13 C11 C10 N12 1.4(3) . . . . ?
O13 C11 C10 C9 -177.2(2) . . . . ?
O10 C9 C8 N11 -1.9(3) . . . . ?
O10 C9 C8 C7 176.5(2) . . . . ?
O10 C9 C10 N12 2.0(3) . . . . ?
O10 C9 C10 C11 -179.4(2) . . . . ?
O15 N13 C12 C7 79.3(3) . . . . ?
O15 N13 C12 C11 -95.4(2) . . . . ?
O12 N12 C10 C11 6.9(3) . . . . ?
O12 N12 C10 C9 -174.5(2) . . . . ?
O11 N12 C10 C11 -172.13(19) . . . . ?
O11 N12 C10 C9 6.5(3) . . . . ?
O14 N13 C12 C7 -100.2(3) . . . . ?
O14 N13 C12 C11 85.0(3) . . . . ?
O8 N11 C8 C7 -25.6(3) . . . . ?
O8 N11 C8 C9 152.8(2) . . . . ?
N7 N6 C4 N9 -0.4(3) . . . . ?
N7 N8 N9 Cu2 -167.05(15) . . . . ?
N7 N8 N9 C4 -0.6(3) . . . . ?
N7 C5 C6 O4 -84.3(2) . . . . ?
O9 N11 C8 C7 154.9(2) . . . . ?
O9 N11 C8 C9 -26.7(3) . . . . ?
N2 N1 C1 N4 0.0(3) . . . . ?
N2 C2 C3 O1 58.1(3) . . . . ?
N6 N7 N8 N9 0.3(3) . . . . ?
N6 N7 C5 C6 43.6(3) . . . . ?
N8 N7 N6 C4 0.0(3) . . . . ?
N8 N7 C5 C6 -135.2(2) . . . . ?
N8 N9 C4 N6 0.6(3) . . . . ?
N3 N2 N1 C1 0.1(3) . . . . ?
N3 N2 C2 C3 -144.9(2) . . . . ?
N3 N4 C1 N1 -0.1(3) . . . . ?
N5 O1 C3 C2 77.3(3) . . . . ?
N1 N2 N3 N4 -0.1(3) . . . . ?
N1 N2 C2 C3 36.4(3) . . . . ?
N10 O4 C6 C5 178.82(19) . . . . ?
C12 C7 C8 N11 -177.99(19) . . . . ?
C12 C7 C8 C9 3.7(3) . . . . ?
C12 C11 C10 N12 -179.57(19) . . . . ?
C12 C11 C10 C9 1.9(3) . . . . ?
C8 C7 C12 N13 -177.99(19) . . . . ?
C8 C7 C12 C11 -4.0(3) . . . . ?
C8 C9 C10 N12 179.4(2) . . . . ?
C8 C9 C10 C11 -2.0(3) . . . . ?
C10 C11 C12 N13 175.33(18) . . . . ?
C10 C11 C12 C7 1.3(3) . . . . ?
C10 C9 C8 N11 -179.34(19) . . . . ?
C10 C9 C8 C7 -0.9(3) . . . . ?
C5 N7 N6 C4 -178.9(2) . . . . ?
C5 N7 N8 N9 179.3(2) . . . . ?
C1 N4 N3 N2 0.1(2) . . . . ?
C2 N2 N3 N4 -179.0(2) . . . . ?
C2 N2 N1 C1 178.9(2) . . . . ?
C3 O1 N5 O3 -1.2(3) . . . . ?
C3 O1 N5 O2 179.06(19) . . . . ?
C6 O4 N10 O6 -7.8(3) . . . . ?
C6 O4 N10 O5 172.5(2) . . . . ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?

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
O10 H10 O11 0.84 1.67 2.422(2) 148.5 .
_geom_special_details            
;
All esds (except the esd in the dihedral
are estimated using the full covariance matrix.  The cell
into account individually in the estimation of esds in
and torsion angles; correlations between esds in cell parameters
used when they are defined by crystal symmetry. 
;


_refine_diff_density_max         0.457
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.079

_shelxl_version_number           ?




_olex2_submission_original_sample_id px409
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.152
_oxdiff_exptl_absorpt_empirical_full_min 0.934


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_px423
_database_code_depnum_ccdc_archive 'CCDC 2080675'
loop_
_audit_author_name
_audit_author_address
'Joerg Stierstorfer'
;University of Munich (LMU)
Germany
;
_audit_update_record             
;
2021-05-17 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;
_audit_creation_date             2021-02-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;


_chemical_name_systematic        
'bis(1-nitratoethyl-5H-tetrazolyl) bis(dinitramido) copper(II)'
_chemical_name_common            
'bis(1-nitratoethyl-5H-tetrazolyl) bis(dinitramido) copper(II)'
_chemical_compound_source        ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H10 Cu N16 O14'
_chemical_formula_sum            'C6 H10 Cu N16 O14'
_chemical_formula_weight         593.84


_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'


_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.1234(9)
_cell_length_b                   6.3864(5)
_cell_length_c                   12.8363(8)
_cell_angle_alpha                90
_cell_angle_beta                 110.160(6)
_cell_angle_gamma                90
_cell_volume                     1009.91(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    102
_cell_measurement_reflns_used    2158
_cell_measurement_theta_min      1.7440
_cell_measurement_theta_max      32.3300

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.593
_exptl_crystal_size_mid          0.371
_exptl_crystal_size_min          0.043
_exptl_absorpt_coefficient_mu    1.193
_shelx_estimated_absorpt_T_min   0.538
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83205
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           ?


_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_F_000             598
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?



_diffrn_ambient_temperature      102
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 15.9809
_diffrn_reflns_number            6571
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.211
_diffrn_reflns_theta_max         26.366
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2048
_reflns_number_gt                1748
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 2.1c, Crystal Impact GbR'
_computing_publication_material  'Encifer 1.5.1, CCDC 2014'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0321P)²+0.4371P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details ?

_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2048
_refine_ls_number_parameters     169
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0290
_refine_ls_wR_factor_ref         0.0743
_refine_ls_wR_factor_gt          0.0685
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000


_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3



_diffrn_orient_matrix_UB_11      -0.0531756000
_diffrn_orient_matrix_UB_12      0.0395388000
_diffrn_orient_matrix_UB_13      -0.0266411000
_diffrn_orient_matrix_UB_21      -0.0220351000
_diffrn_orient_matrix_UB_22      -0.0975045000
_diffrn_orient_matrix_UB_23      0.0081059000
_diffrn_orient_matrix_UB_31      -0.0013498000
_diffrn_orient_matrix_UB_32      0.0355641000
_diffrn_orient_matrix_UB_33      0.0518602000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -85.00 -34.00   1.00    7.00    --  -23.84 138.00  53.00   51
  2  ω    -96.00 -62.00   1.00    7.00    --  -23.84-178.00-180.00   34
  3  ω    -96.00 -47.00   1.00    7.00    --  -23.84-178.00 -90.00   49
  4  ω    -41.00  28.00   1.00    7.00    --   24.62 -38.00-180.00   69
  5  ω    -28.00   0.00   1.00    7.00    --   24.62 124.00-108.05   28
  6  ω    -37.00  88.00   1.00    7.00    --   24.62   0.00  30.00  125
;



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'
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'


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 0.500000 0.500000 0.500000 0.01278(12) Uani 1 2 d S . P . .
O1 O 0.90108(13) 0.4952(2) 0.36922(13) 0.0205(4) Uani 1 1 d . . . . .
O2 O 0.92468(13) 0.1927(3) 0.30440(14) 0.0290(4) Uani 1 1 d . . . . .
O6 O 0.40151(14) 0.9019(3) 0.49881(13) 0.0270(4) Uani 1 1 d . . . . .
O3 O 0.88209(15) 0.4569(3) 0.19013(14) 0.0305(4) Uani 1 1 d . . . . .
O4 O 0.43877(15) 0.4550(3) 0.26722(14) 0.0314(4) Uani 1 1 d . . . . .
O5 O 0.32105(13) 0.7040(3) 0.19827(12) 0.0309(4) Uani 1 1 d . . . . .
N4 N 0.64888(14) 0.5750(3) 0.50968(14) 0.0154(4) Uani 1 1 d . . . . .
N6 N 0.44026(14) 0.7085(3) 0.37808(13) 0.0147(4) Uani 1 1 d . . . . .
N1 N 0.79024(14) 0.7020(3) 0.48679(13) 0.0153(4) Uani 1 1 d . . . . .
N5 N 0.90232(15) 0.3731(3) 0.27919(15) 0.0224(4) Uani 1 1 d . . . . .
N3 N 0.73971(15) 0.5049(3) 0.59243(15) 0.0188(4) Uani 1 1 d . . . . .
O7 O 0.35215(15) 1.0213(3) 0.32995(16) 0.0349(5) Uani 1 1 d . . . . .
N7 N 0.39524(15) 0.6249(3) 0.27301(14) 0.0210(4) Uani 1 1 d . . . . .
N8 N 0.39180(14) 0.8893(3) 0.40058(15) 0.0205(4) Uani 1 1 d . . . . .
N2 N 0.82520(15) 0.5806(3) 0.57872(15) 0.0204(4) Uani 1 1 d . . . . .
C1 C 0.68274(17) 0.6973(3) 0.44557(16) 0.0155(4) Uani 1 1 d . . . . .
H1 H 0.638068 0.769279 0.381284 0.019 Uiso 1 1 calc R U . . .
C3 C 0.87134(18) 0.7119(4) 0.34003(18) 0.0208(5) Uani 1 1 d . . . . .
H3A H 0.799603 0.720977 0.280281 0.025 Uiso 1 1 calc R U . . .
H3B H 0.926021 0.782072 0.314856 0.025 Uiso 1 1 calc R U . . .
C2 C 0.86768(17) 0.8105(4) 0.44575(17) 0.0188(5) Uani 1 1 d . . . . .
H2A H 0.940938 0.805351 0.503165 0.023 Uiso 1 1 calc R U . . .
H2B H 0.846356 0.959422 0.431710 0.023 Uiso 1 1 calc R U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N4 1.9735(17) . ?
Cu1 N4 1.9736(17) 3_666 ?
Cu1 N6 1.9977(16) 3_666 ?
Cu1 N6 1.9978(17) . ?
O1 N5 1.399(2) . ?
O1 C3 1.452(3) . ?
O2 N5 1.205(3) . ?
O6 N8 1.225(2) . ?
O3 N5 1.206(2) . ?
O4 N7 1.241(3) . ?
O5 N7 1.216(2) . ?
N4 N3 1.370(2) . ?
N4 C1 1.318(3) . ?
N6 N7 1.380(2) . ?
N6 N8 1.396(2) . ?
N1 N2 1.353(2) . ?
N1 C1 1.325(3) . ?
N1 C2 1.470(3) . ?
N3 N2 1.288(3) . ?
O7 N8 1.216(2) . ?
C1 H1 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.512(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Cu1 N4 180.0 . 3_666 ?
N4 Cu1 N6 90.02(7) . . ?
N4 Cu1 N6 89.98(7) . 3_666 ?
N4 Cu1 N6 89.98(7) 3_666 . ?
N4 Cu1 N6 90.02(7) 3_666 3_666 ?
N6 Cu1 N6 180.00(13) 3_666 . ?
N5 O1 C3 113.37(16) . . ?
N3 N4 Cu1 123.20(13) . . ?
C1 N4 Cu1 130.09(15) . . ?
C1 N4 N3 106.70(17) . . ?
N7 N6 Cu1 115.35(13) . . ?
N7 N6 N8 116.75(16) . . ?
N8 N6 Cu1 118.24(12) . . ?
N2 N1 C2 120.96(17) . . ?
C1 N1 N2 109.24(16) . . ?
C1 N1 C2 129.78(18) . . ?
O2 N5 O1 112.46(18) . . ?
O2 N5 O3 129.2(2) . . ?
O3 N5 O1 118.34(19) . . ?
N2 N3 N4 109.73(16) . . ?
O4 N7 N6 110.24(17) . . ?
O5 N7 O4 125.17(19) . . ?
O5 N7 N6 124.55(19) . . ?
O6 N8 N6 111.96(17) . . ?
O7 N8 O6 126.00(19) . . ?
O7 N8 N6 121.85(18) . . ?
N3 N2 N1 106.54(17) . . ?
N4 C1 N1 107.79(18) . . ?
N4 C1 H1 126.1 . . ?
N1 C1 H1 126.1 . . ?
O1 C3 H3A 110.8 . . ?
O1 C3 H3B 110.8 . . ?
O1 C3 C2 104.74(17) . . ?
H3A C3 H3B 108.9 . . ?
C2 C3 H3A 110.8 . . ?
C2 C3 H3B 110.8 . . ?
N1 C2 C3 111.40(18) . . ?
N1 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N4 N3 N2 -179.13(14) . . . . ?
Cu1 N4 C1 N1 178.88(14) . . . . ?
Cu1 N6 N7 O4 -28.0(2) . . . . ?
Cu1 N6 N7 O5 149.77(17) . . . . ?
Cu1 N6 N8 O6 5.9(2) . . . . ?
Cu1 N6 N8 O7 -178.79(16) . . . . ?
O1 C3 C2 N1 -58.0(2) . . . . ?
N4 N3 N2 N1 0.4(2) . . . . ?
N5 O1 C3 C2 176.35(16) . . . . ?
N3 N4 C1 N1 0.3(2) . . . . ?
N7 N6 N8 O6 150.45(17) . . . . ?
N7 N6 N8 O7 -34.2(3) . . . . ?
N8 N6 N7 O4 -173.58(17) . . . . ?
N8 N6 N7 O5 4.2(3) . . . . ?
N2 N1 C1 N4 0.0(2) . . . . ?
N2 N1 C2 C3 108.3(2) . . . . ?
C1 N4 N3 N2 -0.4(2) . . . . ?
C1 N1 N2 N3 -0.2(2) . . . . ?
C1 N1 C2 C3 -70.2(3) . . . . ?
C3 O1 N5 O2 -178.37(17) . . . . ?
C3 O1 N5 O3 1.7(3) . . . . ?
C2 N1 N2 N3 -178.93(18) . . . . ?
C2 N1 C1 N4 178.55(19) . . . . ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?

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
? ? ? ? ? ? ? ?

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;



_refine_diff_density_max         0.391
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.066

_shelxl_version_number           ?




_olex2_submission_original_sample_id px423
_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_px383
_database_code_depnum_ccdc_archive 'CCDC 2080673'
loop_
_audit_author_name
_audit_author_address
'Joerg Stierstorfer'
;University of Munich (LMU)
Germany
;
_audit_update_record             
;
2021-05-17 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;
_audit_creation_date             2021-02-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;


_chemical_name_systematic        
'1-nitratoethyl-5H-tetrazole difulminato disilver(I)'
_chemical_name_common            
'1-nitratoethyl-5H-tetrazole difulminato disilver(I)'
_chemical_compound_source        ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C5 H5 Ag2 N7 O5'
_chemical_formula_sum            'C5 H5 Ag2 N7 O5'
_chemical_formula_weight         458.90

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-I 2ya'


_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   12.5931(10)
_cell_length_b                   5.6798(3)
_cell_length_c                   31.354(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.669(7)
_cell_angle_gamma                90
_cell_volume                     2242.5(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    104
_cell_measurement_reflns_used    2704
_cell_measurement_theta_min      3.2060
_cell_measurement_theta_max      29.1070

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    3.525
_shelx_estimated_absorpt_T_min   0.272
_shelx_estimated_absorpt_T_max   0.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76985
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           ?


_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.718
_exptl_crystal_F_000             1744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?



_diffrn_ambient_temperature      104
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9809
_diffrn_reflns_number            8676
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.599
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2296
_reflns_number_gt                1864
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 2.1c, Crystal Impact GbR'
_computing_publication_material  'Encifer 1.5.1, CCDC 2014'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0310P)²+2.2054P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details ?

_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2296
_refine_ls_number_parameters     172
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0251
_refine_ls_wR_factor_ref         0.0616
_refine_ls_wR_factor_gt          0.0571
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000


_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3



_diffrn_orient_matrix_UB_11      -0.0003013000
_diffrn_orient_matrix_UB_12      -0.0017407000
_diffrn_orient_matrix_UB_13      -0.0226209000
_diffrn_orient_matrix_UB_21      -0.0559754000
_diffrn_orient_matrix_UB_22      0.0145685000
_diffrn_orient_matrix_UB_23      -0.0001476000
_diffrn_orient_matrix_UB_31      0.0065149000
_diffrn_orient_matrix_UB_32      0.1239496000
_diffrn_orient_matrix_UB_33      -0.0002933000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -6.00  21.00   1.00   35.00    --   16.53  77.00  90.00   27
  2  ω    -10.00  29.00   1.00   35.00    --   16.53  77.00 -90.00   39
  3  ω    -10.00  33.00   1.00   35.00    --   16.53  77.00 150.00   43
  4  ω     -1.00  39.00   1.00   35.00    --   16.53  77.00   0.00   40
  5  ω    -45.00  33.00   1.00   35.00    --   16.53 -57.00  30.00   78
  6  ω    -46.00  33.00   1.00   35.00    --   16.53 -57.00 -90.00   79
  7  ω    -47.00  33.00   1.00   35.00    --   16.53 -57.00 150.00   80
;



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'
Ag Ag -0.8971 1.1015 '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'


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
Ag2 Ag 0.86775(2) 0.62466(4) 0.51709(2) 0.01557(9) Uani 1 1 d . . . . .
Ag1 Ag 0.69480(2) 0.61794(4) 0.57165(2) 0.01575(9) Uani 1 1 d . . . . .
O5 O 0.9431(2) 1.3024(4) 0.46168(8) 0.0172(6) Uani 1 1 d . . . . .
O4 O 0.8640(2) -0.0447(4) 0.58526(9) 0.0241(6) Uani 1 1 d . . . . .
N6 N 0.8442(2) 0.1633(5) 0.57422(10) 0.0163(7) Uani 1 1 d . . . . .
O1 O 0.2787(2) 0.0458(5) 0.72621(9) 0.0243(6) Uani 1 1 d . . . . .
O3 O 0.1338(2) -0.1510(4) 0.71439(10) 0.0304(7) Uani 1 1 d . . . . .
N4 N 0.5918(2) 0.5506(5) 0.63013(10) 0.0177(7) Uani 1 1 d . . . . .
N7 N 0.9125(2) 1.0918(5) 0.46530(10) 0.0142(6) Uani 1 1 d . . . . .
N1 N 0.4554(2) 0.4473(5) 0.66612(10) 0.0157(7) Uani 1 1 d . . . . .
N3 N 0.5893(3) 0.6739(5) 0.66741(11) 0.0207(7) Uani 1 1 d . . . . .
N2 N 0.5070(3) 0.6120(5) 0.68914(11) 0.0214(7) Uani 1 1 d . . . . .
O2 O 0.2487(3) -0.1301(5) 0.66374(10) 0.0356(8) Uani 1 1 d . . . . .
C5 C 0.8845(3) 0.8977(6) 0.46784(12) 0.0158(8) Uani 1 1 d . . . . .
N5 N 0.2162(3) -0.0889(5) 0.69819(12) 0.0232(8) Uani 1 1 d . . . . .
C4 C 0.8255(3) 0.3552(6) 0.56413(12) 0.0158(8) Uani 1 1 d . . . . .
C1 C 0.5085(3) 0.4119(6) 0.63041(12) 0.0173(8) Uani 1 1 d . . . . .
H1 H 0.489269 0.303605 0.608554 0.021 Uiso 1 1 calc R U . . .
C2 C 0.3561(3) 0.3432(6) 0.68072(13) 0.0190(8) Uani 1 1 d . . . . .
H2A H 0.312040 0.297186 0.655740 0.023 Uiso 1 1 calc R U . . .
H2B H 0.316115 0.461299 0.697293 0.023 Uiso 1 1 calc R U . . .
C3 C 0.3772(3) 0.1312(6) 0.70797(14) 0.0229(9) Uani 1 1 d . . . . .
H3A H 0.409658 0.005601 0.690529 0.027 Uiso 1 1 calc R U . . .
H3B H 0.427874 0.172774 0.731161 0.027 Uiso 1 1 calc R U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag2 Ag2 3.1414(6) 2_656 ?
Ag2 Ag1 2.8831(4) 2_656 ?
Ag2 Ag1 2.7855(4) . ?
Ag2 O5 2.501(3) 5_776 ?
Ag2 C5 2.200(4) . ?
Ag2 C4 2.195(4) . ?
Ag1 N4 2.290(3) . ?
Ag1 C5 2.242(4) 2_656 ?
Ag1 C4 2.236(3) . ?
O5 N7 1.262(3) . ?
O4 N6 1.255(4) . ?
N6 C4 1.159(4) . ?
O1 N5 1.401(4) . ?
O1 C3 1.455(5) . ?
O3 N5 1.213(4) . ?
N4 N3 1.363(4) . ?
N4 C1 1.312(4) . ?
N7 C5 1.161(4) . ?
N1 N2 1.345(4) . ?
N1 C1 1.326(5) . ?
N1 C2 1.461(5) . ?
N3 N2 1.296(4) . ?
O2 N5 1.183(4) . ?
C1 H1 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.498(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ag1 Ag2 Ag2 54.875(12) 2_656 2_656 ?
Ag1 Ag2 Ag2 57.842(12) . 2_656 ?
Ag1 Ag2 Ag1 112.694(12) . 2_656 ?
O5 Ag2 Ag2 169.56(5) 5_776 2_656 ?
O5 Ag2 Ag1 126.02(6) 5_776 . ?
O5 Ag2 Ag1 120.52(6) 5_776 2_656 ?
C5 Ag2 Ag2 81.88(10) . 2_656 ?
C5 Ag2 Ag1 121.53(9) . . ?
C5 Ag2 Ag1 50.17(9) . 2_656 ?
C5 Ag2 O5 88.34(11) . 5_776 ?
C4 Ag2 Ag2 89.65(9) . 2_656 ?
C4 Ag2 Ag1 51.71(9) . . ?
C4 Ag2 Ag1 125.00(10) . 2_656 ?
C4 Ag2 O5 100.04(11) . 5_776 ?
C4 Ag2 C5 171.44(13) . . ?
Ag2 Ag1 Ag2 67.282(13) . 2_656 ?
N4 Ag1 Ag2 128.60(8) . 2_656 ?
N4 Ag1 Ag2 161.47(8) . . ?
C5 Ag1 Ag2 89.86(9) 2_656 . ?
C5 Ag1 Ag2 48.90(9) 2_656 2_656 ?
C5 Ag1 N4 107.91(12) 2_656 . ?
C4 Ag1 Ag2 50.41(9) . . ?
C4 Ag1 Ag2 95.74(10) . 2_656 ?
C4 Ag1 N4 113.42(12) . . ?
C4 Ag1 C5 137.59(14) . 2_656 ?
N7 O5 Ag2 115.05(19) . 5_776 ?
C4 N6 O4 179.7(4) . . ?
N5 O1 C3 114.3(3) . . ?
N3 N4 Ag1 128.3(2) . . ?
C1 N4 Ag1 124.5(3) . . ?
C1 N4 N3 106.1(3) . . ?
C5 N7 O5 178.8(4) . . ?
N2 N1 C2 121.6(3) . . ?
C1 N1 N2 108.2(3) . . ?
C1 N1 C2 130.2(3) . . ?
N2 N3 N4 109.7(3) . . ?
N3 N2 N1 106.9(3) . . ?
Ag2 C5 Ag1 80.93(11) . 2_656 ?
N7 C5 Ag2 138.6(3) . . ?
N7 C5 Ag1 140.3(3) . 2_656 ?
O3 N5 O1 111.9(3) . . ?
O2 N5 O1 118.9(3) . . ?
O2 N5 O3 129.2(4) . . ?
Ag2 C4 Ag1 77.89(11) . . ?
N6 C4 Ag2 142.1(3) . . ?
N6 C4 Ag1 138.3(3) . . ?
N4 C1 N1 109.0(3) . . ?
N4 C1 H1 125.5 . . ?
N1 C1 H1 125.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 C3 110.9(3) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
O1 C3 C2 110.2(3) . . ?
O1 C3 H3A 109.6 . . ?
O1 C3 H3B 109.6 . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 N4 N3 N2 167.4(2) . . . . ?
Ag1 N4 C1 N1 -167.9(2) . . . . ?
N4 N3 N2 N1 0.1(4) . . . . ?
N1 C2 C3 O1 173.5(3) . . . . ?
N3 N4 C1 N1 0.4(4) . . . . ?
N2 N1 C1 N4 -0.4(4) . . . . ?
N2 N1 C2 C3 -88.9(4) . . . . ?
N5 O1 C3 C2 79.5(4) . . . . ?
C1 N4 N3 N2 -0.3(4) . . . . ?
C1 N1 N2 N3 0.2(4) . . . . ?
C1 N1 C2 C3 93.3(5) . . . . ?
C2 N1 N2 N3 -178.0(3) . . . . ?
C2 N1 C1 N4 177.6(3) . . . . ?
C3 O1 N5 O3 -178.2(3) . . . . ?
C3 O1 N5 O2 3.0(4) . . . . ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?

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
? ? ? ? ? ? ? ?

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;



_refine_diff_density_max         0.921
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.127

_shelxl_version_number           ?




_olex2_submission_original_sample_id px383
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.281
_oxdiff_exptl_absorpt_empirical_full_min 0.835

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_px367
_database_code_depnum_ccdc_archive 'CCDC 2080667'
loop_
_audit_author_name
_audit_author_address
'Joerg Stierstorfer'
;University of Munich (LMU)
Germany
;
_audit_update_record             
;
2021-05-17 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;
_audit_creation_date             2020-10-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;


_chemical_name_systematic        
'trinitroresorcinato di(2-nitratoethyl-5H-tetrazolyl copper(II)'
_chemical_name_common            
'trinitroresorcinato di(2-nitratoethyl-5H-tetrazolyl copper(II)'
_chemical_compound_source        ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H11 Cu N13 O14'
_chemical_formula_sum            'C12 H11 Cu N13 O14'
_chemical_formula_weight         624.88

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'



_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1859(8)
_cell_length_b                   10.4855(8)
_cell_length_c                   10.8414(7)
_cell_angle_alpha                72.332(6)
_cell_angle_beta                 77.521(6)
_cell_angle_gamma                81.225(6)
_cell_volume                     1072.51(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    102
_cell_measurement_reflns_used    1679
_cell_measurement_theta_min      2.0220
_cell_measurement_theta_max      27.0530

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.538
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.112
_exptl_absorpt_coefficient_mu    1.125
_shelx_estimated_absorpt_T_min   0.583
_shelx_estimated_absorpt_T_max   0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88086
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           ?


_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_F_000             630
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?



_diffrn_ambient_temperature      102
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9809
_diffrn_reflns_number            7539
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.004
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4401
_reflns_number_gt                3331
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_structure_solution    SIR-92
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Diamond 2.1c, Crystal Impact GbR'
_computing_publication_material  'Encifer 1.5.1, CCDC 2014'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0652P)²+0.4871P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details ?

_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4401
_refine_ls_number_parameters     364
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1363
_refine_ls_wR_factor_gt          0.1204
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000



_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s.
planes) are estimated using the full covariance matrix.  The
cell esds are taken into account individually in the estimation
of esds in distances, angles and torsion angles; correlations
between esds in cell parameters are only used when they are
defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving
l.s. planes
;



_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3



_diffrn_orient_matrix_UB_11      0.0631463000
_diffrn_orient_matrix_UB_12      0.0275144000
_diffrn_orient_matrix_UB_13      -0.0181812000
_diffrn_orient_matrix_UB_21      0.0336083000
_diffrn_orient_matrix_UB_22      -0.0657747000
_diffrn_orient_matrix_UB_23      0.0147808000
_diffrn_orient_matrix_UB_31      0.0038057000
_diffrn_orient_matrix_UB_32      -0.0011690000
_diffrn_orient_matrix_UB_33      -0.0657579000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00  48.00   1.00    4.00    --  -20.37  57.00-180.00   92
  2  ω    -34.00   5.00   1.00    4.00    --  -20.37 -77.00  60.00   39
  3  ω      3.00  30.00   1.00    4.00    --   21.23  77.00   0.00   27
  4  ω    -11.00  38.00   1.00    4.00    --   21.23  77.00 -90.00   49
  5  ω    -49.00  40.00   1.00    4.00    --   21.23 -37.00 -90.00   89
  6  ω    -11.00  89.00   1.00    4.00    --   21.23  37.00  90.00  100
;



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'
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'


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 0.500000 1.000000 0.000000 0.01486(18) Uani 1 2 d S . P . .
Cu2 Cu 1.000000 1.000000 0.500000 0.01583(18) Uani 1 2 d S . P . .
O6 O 0.6203(2) 0.9411(2) 0.1274(2) 0.0142(5) Uani 1 1 d . . . . .
O1 O 0.8875(2) 0.9194(2) 0.4288(2) 0.0152(5) Uani 1 1 d . . . . .
O8 O 0.9230(3) 0.8955(3) 0.1284(2) 0.0199(6) Uani 1 1 d . . . . .
O5 O 0.3909(3) 1.1279(3) 0.1318(2) 0.0216(6) Uani 1 1 d . . . . .
O4 O 0.3383(3) 1.2163(3) 0.2914(3) 0.0224(6) Uani 1 1 d . . . . .
O7 O 0.8461(3) 0.7255(3) 0.2838(3) 0.0232(6) Uani 1 1 d . . . . .
O2 O 0.8003(3) 1.0990(3) 0.5830(2) 0.0237(6) Uani 1 1 d . . . . .
O3 O 0.5994(3) 1.1934(3) 0.5845(3) 0.0244(6) Uani 1 1 d . . . . .
O9 O 0.2218(3) 0.5531(3) 0.4931(2) 0.0213(6) Uani 1 1 d . . . . .
O12 O 0.8170(3) 0.4653(3) 1.0525(3) 0.0224(6) Uani 1 1 d . . . . .
O14 O 0.6140(3) 0.3920(3) 1.0857(3) 0.0328(7) Uani 1 1 d . . . . .
N3 N 0.8445(3) 0.8462(3) 0.2293(3) 0.0130(6) Uani 1 1 d . . . . .
N2 N 0.4168(3) 1.1445(3) 0.2319(3) 0.0129(6) Uani 1 1 d . . . . .
N10 N 0.9104(3) 0.7250(3) 0.8535(3) 0.0148(6) Uani 1 1 d . . . . .
O10 O 0.3961(3) 0.4118(3) 0.5592(3) 0.0318(7) Uani 1 1 d . . . . .
N1 N 0.6941(3) 1.1253(3) 0.5391(3) 0.0149(7) Uani 1 1 d . . . . .
O13 O 0.7929(3) 0.2523(3) 1.1187(3) 0.0330(7) Uani 1 1 d . . . . .
N11 N 0.9287(3) 0.8495(3) 0.7834(3) 0.0168(7) Uani 1 1 d . . . . .
O11 O 0.3078(3) 0.5693(3) 0.6519(3) 0.0357(8) Uani 1 1 d . . . . .
N7 N 0.3816(3) 0.8506(3) 0.1033(3) 0.0159(7) Uani 1 1 d . . . . .
N5 N 0.3274(3) 0.6597(3) 0.2127(3) 0.0188(7) Uani 1 1 d . . . . .
N12 N 0.9798(3) 0.8403(3) 0.6623(3) 0.0164(7) Uani 1 1 d . . . . .
N9 N 0.9454(3) 0.6343(3) 0.7876(3) 0.0184(7) Uani 1 1 d . . . . .
N6 N 0.4324(3) 0.7291(3) 0.1616(3) 0.0183(7) Uani 1 1 d . . . . .
N4 N 0.2091(3) 0.7282(3) 0.1919(3) 0.0250(8) Uani 1 1 d . . . . .
N13 N 0.7324(4) 0.3624(3) 1.0891(3) 0.0226(8) Uani 1 1 d . . . . .
C5 C 0.6302(3) 0.9865(3) 0.2227(3) 0.0120(7) Uani 1 1 d . . . . .
N8 N 0.3185(4) 0.5049(4) 0.5740(3) 0.0255(8) Uani 1 1 d . . . . .
C1 C 0.7772(4) 0.9758(3) 0.3868(3) 0.0116(7) Uani 1 1 d . . . . .
C6 C 0.7437(4) 0.9391(3) 0.2847(3) 0.0115(7) Uani 1 1 d . . . . .
C3 C 0.5668(4) 1.1220(3) 0.3792(3) 0.0115(7) Uani 1 1 d . . . . .
H3 H 0.503742 1.184954 0.413367 0.014 Uiso 1 1 calc R U . . .
C4 C 0.5399(4) 1.0826(3) 0.2774(3) 0.0132(7) Uani 1 1 d . . . . .
C2 C 0.6814(4) 1.0737(4) 0.4333(3) 0.0123(7) Uani 1 1 d . . . . .
C11 C 0.8532(4) 0.6939(4) 0.9945(3) 0.0177(8) Uani 1 1 d . . . . .
H11A H 0.814179 0.778288 1.016764 0.021 Uiso 1 1 calc R U . . .
H11B H 0.926308 0.653603 1.045663 0.021 Uiso 1 1 calc R U . . .
C10 C 0.9883(4) 0.7105(4) 0.6675(4) 0.0187(8) Uani 1 1 d . . . . .
H10 H 1.021283 0.676685 0.593442 0.022 Uiso 1 1 calc R U . . .
C8 C 0.3421(4) 0.5151(4) 0.2823(4) 0.0237(9) Uani 1 1 d . . . . .
H8A H 0.429554 0.492066 0.313346 0.028 Uiso 1 1 calc R U . . .
H8B H 0.341703 0.461889 0.220992 0.028 Uiso 1 1 calc R U . . .
C7 C 0.2467(4) 0.8476(4) 0.1231(4) 0.0238(9) Uani 1 1 d . . . . .
H7 H 0.186049 0.922861 0.091218 0.029 Uiso 1 1 calc R U . . .
C12 C 0.7453(4) 0.5982(4) 1.0335(4) 0.0200(8) Uani 1 1 d . . . . .
H12A H 0.684268 0.606331 1.115754 0.024 Uiso 1 1 calc R U . . .
H12B H 0.691173 0.616991 0.963249 0.024 Uiso 1 1 calc R U . . .
C9 C 0.2288(4) 0.4803(4) 0.3976(4) 0.0221(9) Uani 1 1 d . . . . .
H9A H 0.142244 0.499594 0.365055 0.027 Uiso 1 1 calc R U . . .
H9B H 0.240279 0.382703 0.441689 0.027 Uiso 1 1 calc R U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O6 1.942(2) 2_675 ?
Cu1 O6 1.942(2) . ?
Cu1 O5 2.258(3) . ?
Cu1 O5 2.257(3) 2_675 ?
Cu1 N7 2.022(3) . ?
Cu1 N7 2.022(3) 2_675 ?
Cu2 O1 1.923(2) . ?
Cu2 O1 1.922(2) 2_776 ?
Cu2 O2 2.271(3) . ?
Cu2 O2 2.271(3) 2_776 ?
Cu2 N12 2.026(3) 2_776 ?
Cu2 N12 2.026(3) . ?
O6 C5 1.290(4) . ?
O1 C1 1.294(4) . ?
O8 N3 1.228(4) . ?
O5 N2 1.237(4) . ?
O4 N2 1.229(4) . ?
O7 N3 1.223(4) . ?
O2 N1 1.235(4) . ?
O3 N1 1.217(4) . ?
O9 N8 1.396(4) . ?
O9 C9 1.445(4) . ?
O12 N13 1.393(4) . ?
O12 C12 1.448(4) . ?
O14 N13 1.205(4) . ?
N3 C6 1.465(4) . ?
N2 C4 1.436(4) . ?
N10 N11 1.314(4) . ?
N10 N9 1.319(4) . ?
N10 C11 1.467(4) . ?
O10 N8 1.186(4) . ?
N1 C2 1.445(4) . ?
O13 N13 1.208(4) . ?
N11 N12 1.331(4) . ?
O11 N8 1.210(4) . ?
N7 N6 1.320(4) . ?
N7 C7 1.348(5) . ?
N5 N6 1.311(4) . ?
N5 N4 1.331(5) . ?
N5 C8 1.474(5) . ?
N12 C10 1.335(5) . ?
N9 C10 1.324(5) . ?
N4 C7 1.314(5) . ?
C5 C6 1.413(5) . ?
C5 C4 1.433(5) . ?
C1 C6 1.396(5) . ?
C1 C2 1.434(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(5) . ?
C3 C2 1.378(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.507(5) . ?
C10 H10 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.502(5) . ?
C7 H7 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Cu1 O6 180.0 2_675 . ?
O6 Cu1 O5 96.29(9) 2_675 . ?
O6 Cu1 O5 83.71(9) . . ?
O6 Cu1 O5 83.71(9) 2_675 2_675 ?
O6 Cu1 O5 96.29(9) . 2_675 ?
O6 Cu1 N7 88.94(11) 2_675 . ?
O6 Cu1 N7 91.06(11) 2_675 2_675 ?
O6 Cu1 N7 91.06(11) . . ?
O6 Cu1 N7 88.93(11) . 2_675 ?
O5 Cu1 O5 180.0 2_675 . ?
N7 Cu1 O5 90.07(11) . . ?
N7 Cu1 O5 89.93(11) . 2_675 ?
N7 Cu1 O5 90.07(11) 2_675 2_675 ?
N7 Cu1 O5 89.93(11) 2_675 . ?
N7 Cu1 N7 180.0 . 2_675 ?
O1 Cu2 O1 180.0 2_776 . ?
O1 Cu2 O2 83.67(10) . . ?
O1 Cu2 O2 96.33(10) 2_776 . ?
O1 Cu2 O2 96.33(10) . 2_776 ?
O1 Cu2 O2 83.67(10) 2_776 2_776 ?
O1 Cu2 N12 92.23(11) 2_776 . ?
O1 Cu2 N12 87.77(11) 2_776 2_776 ?
O1 Cu2 N12 87.77(11) . . ?
O1 Cu2 N12 92.23(11) . 2_776 ?
O2 Cu2 O2 180.0 2_776 . ?
N12 Cu2 O2 89.56(11) . . ?
N12 Cu2 O2 90.44(11) . 2_776 ?
N12 Cu2 O2 89.56(11) 2_776 2_776 ?
N12 Cu2 O2 90.44(11) 2_776 . ?
N12 Cu2 N12 180.00(18) . 2_776 ?
C5 O6 Cu1 131.1(2) . . ?
C1 O1 Cu2 125.9(2) . . ?
N2 O5 Cu1 131.6(2) . . ?
N1 O2 Cu2 128.0(2) . . ?
N8 O9 C9 114.1(3) . . ?
N13 O12 C12 113.6(3) . . ?
O8 N3 C6 117.1(3) . . ?
O7 N3 O8 123.5(3) . . ?
O7 N3 C6 119.4(3) . . ?
O5 N2 C4 120.3(3) . . ?
O4 N2 O5 120.0(3) . . ?
O4 N2 C4 119.7(3) . . ?
N11 N10 N9 115.2(3) . . ?
N11 N10 C11 120.7(3) . . ?
N9 N10 C11 124.1(3) . . ?
O2 N1 C2 119.7(3) . . ?
O3 N1 O2 120.9(3) . . ?
O3 N1 C2 119.4(3) . . ?
N10 N11 N12 104.3(3) . . ?
N6 N7 Cu1 122.1(2) . . ?
N6 N7 C7 107.1(3) . . ?
C7 N7 Cu1 130.8(3) . . ?
N6 N5 N4 114.9(3) . . ?
N6 N5 C8 121.6(3) . . ?
N4 N5 C8 123.4(3) . . ?
N11 N12 Cu2 124.2(2) . . ?
N11 N12 C10 106.9(3) . . ?
C10 N12 Cu2 127.7(2) . . ?
N10 N9 C10 101.3(3) . . ?
N5 N6 N7 104.7(3) . . ?
C7 N4 N5 101.4(3) . . ?
O14 N13 O12 118.5(3) . . ?
O14 N13 O13 129.1(4) . . ?
O13 N13 O12 112.4(3) . . ?
O6 C5 C6 118.3(3) . . ?
O6 C5 C4 128.8(3) . . ?
C6 C5 C4 112.9(3) . . ?
O10 N8 O9 119.0(3) . . ?
O10 N8 O11 129.7(4) . . ?
O11 N8 O9 111.2(3) . . ?
O1 C1 C6 118.1(3) . . ?
O1 C1 C2 127.5(3) . . ?
C6 C1 C2 114.3(3) . . ?
C5 C6 N3 116.1(3) . . ?
C1 C6 N3 115.3(3) . . ?
C1 C6 C5 128.4(3) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
C2 C3 C4 122.7(3) . . ?
C5 C4 N2 123.4(3) . . ?
C3 C4 N2 115.2(3) . . ?
C3 C4 C5 121.4(3) . . ?
C1 C2 N1 124.1(3) . . ?
C3 C2 N1 115.7(3) . . ?
C3 C2 C1 120.2(3) . . ?
N10 C11 H11A 109.2 . . ?
N10 C11 H11B 109.2 . . ?
N10 C11 C12 112.1(3) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
N12 C10 H10 123.9 . . ?
N9 C10 N12 112.3(3) . . ?
N9 C10 H10 123.9 . . ?
N5 C8 H8A 109.6 . . ?
N5 C8 H8B 109.6 . . ?
N5 C8 C9 110.5(3) . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
N7 C7 H7 124.0 . . ?
N4 C7 N7 112.0(4) . . ?
N4 C7 H7 124.0 . . ?
O12 C12 C11 105.4(3) . . ?
O12 C12 H12A 110.7 . . ?
O12 C12 H12B 110.7 . . ?
C11 C12 H12A 110.7 . . ?
C11 C12 H12B 110.7 . . ?
H12A C12 H12B 108.8 . . ?
O9 C9 C8 113.5(3) . . ?
O9 C9 H9A 108.9 . . ?
O9 C9 H9B 108.9 . . ?
C8 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O6 C5 C6 -168.5(2) . . . . ?
Cu1 O6 C5 C4 11.1(5) . . . . ?
Cu1 O5 N2 O4 -177.0(2) . . . . ?
Cu1 O5 N2 C4 4.4(5) . . . . ?
Cu1 N7 N6 N5 -177.4(2) . . . . ?
Cu1 N7 C7 N4 177.0(3) . . . . ?
Cu2 O1 C1 C6 149.0(2) . . . . ?
Cu2 O1 C1 C2 -31.3(5) . . . . ?
Cu2 O2 N1 O3 -170.9(2) . . . . ?
Cu2 O2 N1 C2 9.7(5) . . . . ?
Cu2 N12 C10 N9 -168.1(2) . . . . ?
O6 C5 C6 N3 3.0(4) . . . . ?
O6 C5 C6 C1 178.4(3) . . . . ?
O6 C5 C4 N2 0.9(6) . . . . ?
O6 C5 C4 C3 -179.1(3) . . . . ?
O1 C1 C6 N3 -4.3(4) . . . . ?
O1 C1 C6 C5 -179.7(3) . . . . ?
O1 C1 C2 N1 -0.6(5) . . . . ?
O1 C1 C2 C3 -178.7(3) . . . . ?
O8 N3 C6 C5 78.7(4) . . . . ?
O8 N3 C6 C1 -97.3(3) . . . . ?
O5 N2 C4 C5 -8.2(5) . . . . ?
O5 N2 C4 C3 171.8(3) . . . . ?
O4 N2 C4 C5 173.2(3) . . . . ?
O4 N2 C4 C3 -6.8(5) . . . . ?
O7 N3 C6 C5 -100.7(4) . . . . ?
O7 N3 C6 C1 83.3(4) . . . . ?
O2 N1 C2 C1 9.8(5) . . . . ?
O2 N1 C2 C3 -172.0(3) . . . . ?
O3 N1 C2 C1 -169.7(3) . . . . ?
O3 N1 C2 C3 8.6(5) . . . . ?
N10 N11 N12 Cu2 168.6(2) . . . . ?
N10 N11 N12 C10 0.3(4) . . . . ?
N10 N9 C10 N12 0.3(4) . . . . ?
N10 C11 C12 O12 83.0(4) . . . . ?
N11 N10 N9 C10 -0.1(4) . . . . ?
N11 N10 C11 C12 134.5(3) . . . . ?
N11 N12 C10 N9 -0.4(4) . . . . ?
N5 N4 C7 N7 0.2(4) . . . . ?
N5 C8 C9 O9 -59.5(4) . . . . ?
N9 N10 N11 N12 -0.2(4) . . . . ?
N9 N10 C11 C12 -44.7(5) . . . . ?
N6 N7 C7 N4 -0.2(4) . . . . ?
N6 N5 N4 C7 -0.1(4) . . . . ?
N6 N5 C8 C9 143.0(3) . . . . ?
N4 N5 N6 N7 0.0(4) . . . . ?
N4 N5 C8 C9 -40.0(5) . . . . ?
N13 O12 C12 C11 -179.9(3) . . . . ?
N8 O9 C9 C8 -76.7(4) . . . . ?
C6 C5 C4 N2 -179.4(3) . . . . ?
C6 C5 C4 C3 0.6(5) . . . . ?
C6 C1 C2 N1 179.2(3) . . . . ?
C6 C1 C2 C3 1.0(5) . . . . ?
C4 C5 C6 N3 -176.7(3) . . . . ?
C4 C5 C6 C1 -1.3(5) . . . . ?
C4 C3 C2 N1 180.0(3) . . . . ?
C4 C3 C2 C1 -1.7(5) . . . . ?
C2 C1 C6 N3 175.9(3) . . . . ?
C2 C1 C6 C5 0.5(5) . . . . ?
C2 C3 C4 N2 -179.1(3) . . . . ?
C2 C3 C4 C5 0.9(5) . . . . ?
C11 N10 N11 N12 -179.4(3) . . . . ?
C11 N10 N9 C10 179.2(3) . . . . ?
C8 N5 N6 N7 177.2(3) . . . . ?
C8 N5 N4 C7 -177.3(3) . . . . ?
C7 N7 N6 N5 0.1(4) . . . . ?
C12 O12 N13 O14 8.9(4) . . . . ?
C12 O12 N13 O13 -172.3(3) . . . . ?
C9 O9 N8 O10 0.0(4) . . . . ?
C9 O9 N8 O11 -179.9(3) . . . . ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?

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
? ? ? ? ? ? ? ?





_refine_diff_density_max         0.577
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.109

_shelxl_version_number           ?




_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.186
_oxdiff_exptl_absorpt_empirical_full_min 0.832
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_qx014
_database_code_depnum_ccdc_archive 'CCDC 2080676'
loop_
_audit_author_name
_audit_author_address
'Joerg Stierstorfer'
;University of Munich (LMU)
Germany
;
_audit_update_record             
;
2021-05-17 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT201_qx014               
;
PROBLEM:  Isotropic non-H Atoms in Main Residue(s) ...  5 Report
              C8A       C9A       C10A      C11A      C12A  
RESPONSE: Resorcine as well as two tetrazole ligands are highly disordered
and were splitted. Not all atoms could be anisotropically refined.
;
_audit_creation_date             2021-02-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;


_chemical_name_systematic        
'trinitroresorcinato tetrakis(1-nitratoethyl-5H-tetrazole) copper(II)'
_chemical_name_common            
'trinitroresorcinato tetrakis(1-nitratoethyl-5H-tetrazole) copper(II)'
_chemical_compound_source        ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H24 Cu N26 O28'
_chemical_formula_sum            'C24 H24 Cu N26 O28'
_chemical_formula_weight         1188.23

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'


_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9977(6)
_cell_length_b                   10.9877(7)
_cell_length_c                   12.9353(9)
_cell_angle_alpha                88.113(5)
_cell_angle_beta                 69.868(7)
_cell_angle_gamma                66.507(7)
_cell_volume                     1093.07(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    101
_cell_measurement_reflns_used    2524
_cell_measurement_theta_min      2.6110
_cell_measurement_theta_max      28.2850

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.466
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.081
_exptl_absorpt_coefficient_mu    0.630
_shelx_estimated_absorpt_T_min   0.758
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80745
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           ?


_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_F_000             603
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?



_diffrn_ambient_temperature      101
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9809
_diffrn_reflns_number            7022
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.036
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             4407
_reflns_number_gt                3673
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 2.1c, Crystal Impact GbR'
_computing_publication_material  'Encifer 1.5.1, CCDC 2014'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0446P)²+0.6689P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details ?

_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4407
_refine_ls_number_parameters     435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1062
_refine_ls_wR_factor_gt          0.0984
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000


_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3



_diffrn_orient_matrix_UB_11      0.0509888000
_diffrn_orient_matrix_UB_12      -0.0575543000
_diffrn_orient_matrix_UB_13      -0.0398120000
_diffrn_orient_matrix_UB_21      -0.0035037000
_diffrn_orient_matrix_UB_22      -0.0414050000
_diffrn_orient_matrix_UB_23      0.0432225000
_diffrn_orient_matrix_UB_31      -0.0767116000
_diffrn_orient_matrix_UB_32      -0.0011968000
_diffrn_orient_matrix_UB_33      -0.0029025000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00  -4.00   1.00   60.00    --  -15.28 -38.00 120.00   80
  2  ω    -39.00  11.00   1.00   60.00    --  -15.28 -77.00 -90.00   50
  3  ω    -78.00 -12.00   1.00   60.00    --  -15.28 142.00 -18.00   66
  4  ω    -42.00  56.00   1.00   60.00    --  -15.28  19.00 -60.00   98
;



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'
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'


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 0.500000 0.500000 0.500000 0.02541(13) Uani 1 2 d S . P . .
O7 O 0.4579(2) 0.72848(17) 0.50338(13) 0.0283(4) Uani 1 1 d . . . . .
O4 O 0.6170(2) 0.30343(18) 0.95143(15) 0.0363(4) Uani 1 1 d . . . . .
O1 O -0.1667(2) 0.66802(19) 0.94987(15) 0.0378(4) Uani 1 1 d . . . . .
O2 O -0.1544(3) 0.7298(2) 1.10829(16) 0.0531(6) Uani 1 1 d . . . . .
O8 O 0.6459(3) 0.7359(2) 0.63201(17) 0.0438(5) Uani 1 1 d . . . . .
N4 N 0.2485(3) 0.5699(2) 0.59130(17) 0.0307(5) Uani 1 1 d . . . . .
N10 N 0.6680(3) 0.1701(2) 0.96753(18) 0.0333(5) Uani 1 1 d . . . . .
N1 N 0.0049(3) 0.6853(2) 0.71794(17) 0.0299(5) Uani 1 1 d . . . . .
O5 O 0.8195(3) 0.0989(2) 0.93652(19) 0.0580(6) Uani 1 1 d . . . . .
O11 O 0.9095(3) 1.0371(2) 0.27346(19) 0.0564(6) Uani 1 1 d . . . . .
O3 O -0.1938(3) 0.5502(3) 1.08757(19) 0.0574(6) Uani 1 1 d . . . . .
N9 N 0.5528(3) 0.4924(2) 0.64074(17) 0.0313(5) Uani 1 1 d . . . . .
O6 O 0.5474(3) 0.1422(2) 1.0122(2) 0.0580(6) Uani 1 1 d . . . . .
N3 N 0.1652(3) 0.4900(2) 0.63311(18) 0.0359(5) Uani 1 1 d . . . . .
O13 O 0.5022(3) 1.0018(2) 0.21384(19) 0.0352(7) Uani 0.771(5) 1 d . . P A 1
H13 H 0.530125 0.943266 0.162291 0.053 Uiso 0.771(5) 1 calc R U P A 1
N5 N -0.1717(3) 0.6487(3) 1.05804(19) 0.0430(6) Uani 1 1 d . . . . .
O12 O 0.7404(3) 1.0886(2) 0.1776(2) 0.0586(6) Uani 1 1 d . . . . .
N12 N 0.7885(3) 1.0313(2) 0.2517(2) 0.0430(6) Uani 1 1 d . . . . .
N13 N 0.3357(3) 0.8646(2) 0.3434(2) 0.0392(6) Uani 1 1 d . . . . .
N2 N 0.0179(3) 0.5597(2) 0.70901(19) 0.0382(5) Uani 1 1 d . . . . .
C7 C 0.5304(3) 0.7991(2) 0.44965(18) 0.0224(5) Uani 1 1 d . . . . .
N11 N 0.7440(3) 0.7487(3) 0.5449(2) 0.0469(6) Uani 1 1 d . . . . .
O14 O 0.1999(3) 0.8920(3) 0.4209(2) 0.0708(8) Uani 1 1 d . . . . .
C12A C 0.4786(6) 0.8690(5) 0.3665(4) 0.0191(13) Uiso 0.771(5) 1 d . . P A 1
C8A C 0.6778(6) 0.8189(5) 0.4593(4) 0.0229(13) Uiso 0.771(5) 1 d . . P A 1
C10A C 0.6995(5) 0.9554(4) 0.3119(3) 0.0210(10) Uiso 0.771(5) 1 d . . P A 1
C11A C 0.5577(5) 0.9424(4) 0.2948(3) 0.0214(11) Uiso 0.771(5) 1 d . . P A 1
C2 C -0.1484(3) 0.7908(3) 0.7976(2) 0.0356(6) Uani 1 1 d . . . . .
H2A H -0.253634 0.780746 0.799027 0.043 Uiso 1 1 calc R U . . .
H2B H -0.156475 0.878740 0.772935 0.043 Uiso 1 1 calc R U . . .
C1 C 0.1465(3) 0.6897(3) 0.6444(2) 0.0372(6) Uani 1 1 d . . . . .
H1 H 0.170294 0.766907 0.632196 0.045 Uiso 1 1 calc R U . . .
C3 C -0.1438(4) 0.7877(3) 0.9128(2) 0.0378(6) Uani 1 1 d . . . . .
H3A H -0.031143 0.783197 0.911822 0.045 Uiso 1 1 calc R U . . .
H3B H -0.238507 0.868361 0.962206 0.045 Uiso 1 1 calc R U . . .
C9A C 0.7570(5) 0.8921(4) 0.3941(4) 0.0238(9) Uiso 0.771(5) 1 d . . P A 1
H9A H 0.852189 0.899658 0.405045 0.029 Uiso 0.771(5) 1 calc R U P A 1
C6B C 0.7901(8) 0.3126(7) 0.8747(6) 0.0310(13) Uani 0.5 1 d . . P B 2
H6BA H 0.874266 0.290297 0.912999 0.037 Uiso 0.5 1 calc R U P B 2
H6BB H 0.844366 0.251419 0.804952 0.037 Uiso 0.5 1 calc R U P B 2
C5A C 0.8166(7) 0.3548(7) 0.8099(5) 0.0324(12) Uani 0.5 1 d . . P B 1
H5AA H 0.904368 0.392258 0.795320 0.039 Uiso 0.5 1 calc R U P B 1
H5AB H 0.878479 0.259195 0.779114 0.039 Uiso 0.5 1 calc R U P B 1
C5B C 0.7326(7) 0.4556(6) 0.8523(4) 0.0308(11) Uani 0.5 1 d . . P B 2
H5BA H 0.662521 0.514474 0.923612 0.037 Uiso 0.5 1 calc R U P B 2
H5BB H 0.836188 0.474723 0.816291 0.037 Uiso 0.5 1 calc R U P B 2
C6A C 0.7261(9) 0.3658(7) 0.9320(6) 0.0360(14) Uani 0.5 1 d . . P B 1
H6AA H 0.812354 0.323390 0.967933 0.043 Uiso 0.5 1 calc R U P B 1
H6AB H 0.659303 0.461055 0.963383 0.043 Uiso 0.5 1 calc R U P B 1
N8B N 0.413(3) 0.5611(5) 0.7417(6) 0.051(3) Uani 0.75(6) 1 d . . P B 2
C4A C 0.713(2) 0.410(3) 0.6490(15) 0.026(3) Uani 0.56(6) 1 d . . P B 1
H4A H 0.815203 0.352810 0.590410 0.032 Uiso 0.56(6) 1 calc R U P B 1
N6B N 0.6295(11) 0.4860(8) 0.7810(6) 0.0219(16) Uani 0.5 1 d . . P B 2
N6A N 0.6950(9) 0.4260(6) 0.7526(6) 0.0250(14) Uani 0.5 1 d . . P B 1
N7B N 0.4559(8) 0.5558(9) 0.8240(8) 0.0363(17) Uani 0.5 1 d . . P B 2
N7A N 0.5362(11) 0.5213(8) 0.8057(6) 0.032(2) Uani 0.5 1 d . . P B 1
C12B C 0.497(2) 0.8807(17) 0.3505(14) 0.025(5) Uiso 0.229(5) 1 d . . P A 2
C11B C 0.596(2) 0.9417(13) 0.3004(11) 0.026(4) Uiso 0.229(5) 1 d . . P A 2
H11B H 0.579051 0.989406 0.239994 0.031 Uiso 0.229(5) 1 calc R U P A 2
C10B C 0.7255(15) 0.9359(12) 0.3363(12) 0.018(3) Uiso 0.229(5) 1 d . . P A 2
C9B C 0.7679(14) 0.8615(13) 0.4170(10) 0.016(3) Uiso 0.229(5) 1 d . . P A 2
C8B C 0.6721(17) 0.7949(14) 0.4726(11) 0.016(4) Uiso 0.229(5) 1 d . . P A 2
O10 O 0.8993(10) 0.8608(9) 0.4454(7) 0.038(3) Uani 0.229(5) 1 d . . P A 2
H10 H 0.966032 0.781523 0.446174 0.057 Uiso 0.229(5) 1 calc R U P A 2
N8A N 0.472(3) 0.5582(14) 0.7323(13) 0.019(5) Uiso 0.25(6) 1 d . . P B 1
C4B C 0.671(3) 0.455(3) 0.675(2) 0.027(3) Uani 0.44(6) 1 d . . P B 2
H4B H 0.788521 0.406793 0.627069 0.033 Uiso 0.44(6) 1 calc R U P B 2
O9A O 0.9028(4) 0.7256(7) 0.5228(3) 0.0663(18) Uani 0.760(12) 1 d . . P A 1
O9B O 0.8759(15) 0.6393(14) 0.5335(8) 0.049(5) Uani 0.240(12) 1 d . . P A 2
O15B O 0.3564(5) 0.8155(10) 0.2532(3) 0.0540(19) Uani 0.79(2) 1 d . . P A 2
O15A O 0.3561(19) 0.889(3) 0.2413(12) 0.050(6) Uani 0.21(2) 1 d . . P A 1


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O7 2.3845(17) . ?
Cu1 O7 2.3845(17) 2_666 ?
Cu1 N4 1.985(2) . ?
Cu1 N4 1.985(2) 2_666 ?
Cu1 N9 2.025(2) 2_666 ?
Cu1 N9 2.025(2) . ?
O7 C7 1.251(3) . ?
O4 N10 1.382(3) . ?
O4 C6B 1.574(6) . ?
O4 C6A 1.361(6) . ?
O1 N5 1.396(3) . ?
O1 C3 1.452(3) . ?
O2 N5 1.208(3) . ?
O8 N11 1.213(3) . ?
N4 N3 1.356(3) . ?
N4 C1 1.308(3) . ?
N10 O5 1.194(3) . ?
N10 O6 1.194(3) . ?
N1 N2 1.343(3) . ?
N1 C2 1.460(3) . ?
N1 C1 1.320(3) . ?
O11 N12 1.239(3) . ?
O3 N5 1.203(3) . ?
N9 N8B 1.426(15) . ?
N9 C4A 1.405(19) . ?
N9 N8A 1.225(16) . ?
N9 C4B 1.209(15) . ?
N3 N2 1.285(3) . ?
O13 H13 0.8400 . ?
O13 C11A 1.351(4) . ?
O12 N12 1.238(3) . ?
N12 C10A 1.416(4) . ?
N12 C10B 1.609(14) . ?
N13 O14 1.213(3) . ?
N13 C12A 1.435(5) . ?
N13 C12B 1.565(16) . ?
N13 O15B 1.224(4) . ?
N13 O15A 1.302(19) . ?
C7 C12A 1.403(5) . ?
C7 C8A 1.473(5) . ?
C7 C12B 1.585(17) . ?
C7 C8B 1.389(13) . ?
N11 C8A 1.485(5) . ?
N11 C8B 1.294(14) . ?
N11 O9A 1.274(4) . ?
N11 O9B 1.277(9) . ?
C12A C11A 1.404(6) . ?
C8A C9A 1.365(6) . ?
C10A C11A 1.428(5) . ?
C10A C9A 1.387(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.505(4) . ?
C1 H1 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C9A H9A 0.9500 . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C6B C5B 1.498(9) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C6A 1.491(8) . ?
C5A N6A 1.482(8) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C5B N6B 1.465(9) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
N8B N7B 1.242(16) . ?
C4A H4A 0.9500 . ?
C4A N6A 1.301(18) . ?
N6B N7B 1.347(8) . ?
N6B C4B 1.31(3) . ?
N6A N7A 1.338(8) . ?
N7A N8A 1.251(19) . ?
C12B C11B 1.31(2) . ?
C11B H11B 0.9500 . ?
C11B C10B 1.37(2) . ?
C10B C9B 1.368(18) . ?
C9B C8B 1.356(17) . ?
C9B O10 1.351(13) . ?
O10 H10 0.8400 . ?
C4B H4B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Cu1 O7 180.0 2_666 . ?
N4 Cu1 O7 94.43(7) 2_666 . ?
N4 Cu1 O7 94.43(7) . 2_666 ?
N4 Cu1 O7 85.57(7) . . ?
N4 Cu1 O7 85.57(7) 2_666 2_666 ?
N4 Cu1 N4 180.0 . 2_666 ?
N4 Cu1 N9 90.71(9) 2_666 . ?
N4 Cu1 N9 89.29(9) . . ?
N4 Cu1 N9 90.71(9) . 2_666 ?
N4 Cu1 N9 89.29(9) 2_666 2_666 ?
N9 Cu1 O7 91.16(7) 2_666 . ?
N9 Cu1 O7 91.17(7) . 2_666 ?
N9 Cu1 O7 88.83(7) . . ?
N9 Cu1 O7 88.84(7) 2_666 2_666 ?
N9 Cu1 N9 180.0 2_666 . ?
C7 O7 Cu1 138.95(15) . . ?
N10 O4 C6B 104.0(3) . . ?
C6A O4 N10 122.3(3) . . ?
N5 O1 C3 114.2(2) . . ?
N3 N4 Cu1 123.29(17) . . ?
C1 N4 Cu1 127.79(18) . . ?
C1 N4 N3 106.8(2) . . ?
O5 N10 O4 118.9(2) . . ?
O5 N10 O6 128.5(3) . . ?
O6 N10 O4 112.5(2) . . ?
N2 N1 C2 121.4(2) . . ?
C1 N1 N2 108.2(2) . . ?
C1 N1 C2 130.4(2) . . ?
N8B N9 Cu1 118.4(7) . . ?
C4A N9 Cu1 124.3(9) . . ?
N8A N9 Cu1 133.0(10) . . ?
N8A N9 C4A 102.5(14) . . ?
C4B N9 Cu1 142.6(13) . . ?
C4B N9 N8B 98.8(16) . . ?
N2 N3 N4 109.2(2) . . ?
C11A O13 H13 109.5 . . ?
O2 N5 O1 117.7(3) . . ?
O3 N5 O1 113.0(2) . . ?
O3 N5 O2 129.3(3) . . ?
O11 N12 C10A 120.1(3) . . ?
O11 N12 C10B 104.5(6) . . ?
O12 N12 O11 123.0(2) . . ?
O12 N12 C10A 116.8(3) . . ?
O12 N12 C10B 132.4(6) . . ?
O14 N13 C12A 117.5(3) . . ?
O14 N13 C12B 124.4(6) . . ?
O14 N13 O15B 120.3(3) . . ?
O14 N13 O15A 127.5(6) . . ?
O15B N13 C12B 115.3(7) . . ?
O15A N13 C12A 107.8(11) . . ?
N3 N2 N1 107.4(2) . . ?
O7 C7 C12A 121.6(3) . . ?
O7 C7 C8A 127.5(3) . . ?
O7 C7 C12B 129.6(6) . . ?
O7 C7 C8B 115.2(6) . . ?
C12A C7 C8A 110.9(3) . . ?
C8B C7 C12B 114.8(9) . . ?
O8 N11 C8A 121.0(3) . . ?
O8 N11 C8B 114.1(6) . . ?
O8 N11 O9A 125.9(3) . . ?
O8 N11 O9B 98.4(7) . . ?
O9A N11 C8A 112.2(3) . . ?
O9B N11 C8B 127.4(7) . . ?
C7 C12A N13 120.3(4) . . ?
C7 C12A C11A 127.1(4) . . ?
C11A C12A N13 112.5(4) . . ?
C7 C8A N11 115.5(3) . . ?
C9A C8A C7 124.6(4) . . ?
C9A C8A N11 119.9(4) . . ?
N12 C10A C11A 125.0(4) . . ?
C9A C10A N12 115.4(4) . . ?
C9A C10A C11A 119.6(3) . . ?
O13 C11A C12A 122.6(4) . . ?
O13 C11A C10A 120.2(3) . . ?
C12A C11A C10A 117.2(4) . . ?
N1 C2 H2A 109.1 . . ?
N1 C2 H2B 109.1 . . ?
N1 C2 C3 112.5(2) . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
N4 C1 N1 108.4(2) . . ?
N4 C1 H1 125.8 . . ?
N1 C1 H1 125.8 . . ?
O1 C3 C2 105.0(2) . . ?
O1 C3 H3A 110.7 . . ?
O1 C3 H3B 110.7 . . ?
C2 C3 H3A 110.7 . . ?
C2 C3 H3B 110.7 . . ?
H3A C3 H3B 108.8 . . ?
C8A C9A C10A 120.6(3) . . ?
C8A C9A H9A 119.7 . . ?
C10A C9A H9A 119.7 . . ?
O4 C6B H6BA 111.0 . . ?
O4 C6B H6BB 111.0 . . ?
H6BA C6B H6BB 109.0 . . ?
C5B C6B O4 103.8(5) . . ?
C5B C6B H6BA 111.0 . . ?
C5B C6B H6BB 111.0 . . ?
H5AA C5A H5AB 107.9 . . ?
C6A C5A H5AA 109.1 . . ?
C6A C5A H5AB 109.1 . . ?
N6A C5A H5AA 109.1 . . ?
N6A C5A H5AB 109.1 . . ?
N6A C5A C6A 112.4(5) . . ?
C6B C5B H5BA 109.2 . . ?
C6B C5B H5BB 109.2 . . ?
H5BA C5B H5BB 107.9 . . ?
N6B C5B C6B 112.1(5) . . ?
N6B C5B H5BA 109.2 . . ?
N6B C5B H5BB 109.2 . . ?
O4 C6A C5A 108.7(5) . . ?
O4 C6A H6AA 110.0 . . ?
O4 C6A H6AB 110.0 . . ?
C5A C6A H6AA 110.0 . . ?
C5A C6A H6AB 110.0 . . ?
H6AA C6A H6AB 108.3 . . ?
N7B N8B N9 115.0(17) . . ?
N9 C4A H4A 126.6 . . ?
N6A C4A N9 106.7(18) . . ?
N6A C4A H4A 126.6 . . ?
N7B N6B C5B 120.5(8) . . ?
C4B N6B C5B 132.4(11) . . ?
C4B N6B N7B 107.1(11) . . ?
C4A N6A C5A 129.8(12) . . ?
C4A N6A N7A 107.6(12) . . ?
N7A N6A C5A 122.6(6) . . ?
N8B N7B N6B 102.7(12) . . ?
N8A N7A N6A 104.9(12) . . ?
N13 C12B C7 102.8(10) . . ?
C11B C12B N13 137.4(16) . . ?
C11B C12B C7 119.7(13) . . ?
C12B C11B H11B 120.4 . . ?
C12B C11B C10B 119.2(14) . . ?
C10B C11B H11B 120.4 . . ?
C11B C10B N12 95.9(12) . . ?
C9B C10B N12 139.8(11) . . ?
C9B C10B C11B 124.3(11) . . ?
C8B C9B C10B 120.1(11) . . ?
O10 C9B C10B 119.8(11) . . ?
O10 C9B C8B 120.0(12) . . ?
N11 C8B C7 137.6(12) . . ?
N11 C8B C9B 100.5(10) . . ?
C9B C8B C7 121.7(12) . . ?
C9B O10 H10 109.5 . . ?
N9 N8A N7A 117.2(18) . . ?
N9 C4B N6B 116(2) . . ?
N9 C4B H4B 121.8 . . ?
N6B C4B H4B 121.8 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O7 C7 C12A 96.0(3) . . . . ?
Cu1 O7 C7 C8A -82.0(3) . . . . ?
Cu1 O7 C7 C12B 93.4(8) . . . . ?
Cu1 O7 C7 C8B -79.4(6) . . . . ?
Cu1 N4 N3 N2 164.57(18) . . . . ?
Cu1 N4 C1 N1 -163.03(17) . . . . ?
Cu1 N9 N8B N7B -177.8(8) . . . . ?
Cu1 N9 C4A N6A -176.3(6) . . . . ?
Cu1 N9 N8A N7A 174.7(9) . . . . ?
Cu1 N9 C4B N6B 175.1(4) . . . . ?
O7 C7 C12A N13 2.1(5) . . . . ?
O7 C7 C12A C11A -174.5(3) . . . . ?
O7 C7 C8A N11 -1.6(5) . . . . ?
O7 C7 C8A C9A 176.5(3) . . . . ?
O7 C7 C12B N13 5.9(13) . . . . ?
O7 C7 C12B C11B -175.5(10) . . . . ?
O7 C7 C8B N11 -10.0(17) . . . . ?
O7 C7 C8B C9B 176.9(9) . . . . ?
O4 C6B C5B N6B -69.5(6) . . . . ?
O8 N11 C8A C7 -35.6(5) . . . . ?
O8 N11 C8A C9A 146.3(3) . . . . ?
O8 N11 C8B C7 -24.4(17) . . . . ?
O8 N11 C8B C9B 149.7(7) . . . . ?
N4 N3 N2 N1 -0.6(3) . . . . ?
N10 O4 C6B C5B 177.0(4) . . . . ?
N10 O4 C6A C5A 91.4(5) . . . . ?
N1 C2 C3 O1 -69.7(3) . . . . ?
O11 N12 C10A C11A 179.5(3) . . . . ?
O11 N12 C10A C9A 0.4(4) . . . . ?
O11 N12 C10B C11B -180.0(7) . . . . ?
O11 N12 C10B C9B -2.5(14) . . . . ?
N9 N8B N7B N6B 2.1(14) . . . . ?
N9 C4A N6A C5A 173.7(7) . . . . ?
N9 C4A N6A N7A -4.4(14) . . . . ?
N3 N4 C1 N1 0.7(3) . . . . ?
N5 O1 C3 C2 -178.09(19) . . . . ?
O12 N12 C10A C11A -1.2(5) . . . . ?
O12 N12 C10A C9A 179.8(3) . . . . ?
O12 N12 C10B C11B -1.4(10) . . . . ?
O12 N12 C10B C9B 176.0(11) . . . . ?
N12 C10A C11A O13 2.1(5) . . . . ?
N12 C10A C11A C12A -176.5(3) . . . . ?
N12 C10A C9A C8A 178.3(3) . . . . ?
N12 C10B C9B C8B 178.4(11) . . . . ?
N12 C10B C9B O10 2.1(19) . . . . ?
N13 C12A C11A O13 0.2(5) . . . . ?
N13 C12A C11A C10A 178.8(3) . . . . ?
N13 C12B C11B C10B 176.8(14) . . . . ?
N2 N1 C2 C3 81.1(3) . . . . ?
N2 N1 C1 N4 -1.0(3) . . . . ?
C7 C12A C11A O13 177.1(3) . . . . ?
C7 C12A C11A C10A -4.3(6) . . . . ?
C7 C8A C9A C10A 0.5(6) . . . . ?
C7 C12B C11B C10B -1(2) . . . . ?
N11 C8A C9A C10A 178.4(3) . . . . ?
O14 N13 C12A C7 52.2(5) . . . . ?
O14 N13 C12A C11A -130.7(4) . . . . ?
O14 N13 C12B C7 53.9(11) . . . . ?
O14 N13 C12B C11B -124.3(18) . . . . ?
C12A C7 C8A N11 -179.8(3) . . . . ?
C12A C7 C8A C9A -1.8(5) . . . . ?
C8A C7 C12A N13 -179.5(3) . . . . ?
C8A C7 C12A C11A 3.8(5) . . . . ?
C11A C10A C9A C8A -0.8(5) . . . . ?
C2 N1 N2 N3 180.0(2) . . . . ?
C2 N1 C1 N4 -179.9(2) . . . . ?
C1 N4 N3 N2 -0.1(3) . . . . ?
C1 N1 N2 N3 1.0(3) . . . . ?
C1 N1 C2 C3 -100.2(3) . . . . ?
C3 O1 N5 O2 -1.1(3) . . . . ?
C3 O1 N5 O3 178.8(2) . . . . ?
C9A C10A C11A O13 -178.9(3) . . . . ?
C9A C10A C11A C12A 2.5(5) . . . . ?
C6B O4 N10 O5 9.1(4) . . . . ?
C6B O4 N10 O6 -170.5(3) . . . . ?
C6B C5B N6B N7B 104.6(10) . . . . ?
C6B C5B N6B C4B -73.6(14) . . . . ?
C5A N6A N7A N8A 179.9(11) . . . . ?
C5B N6B N7B N8B -179.4(8) . . . . ?
C5B N6B C4B N9 177.5(9) . . . . ?
C6A O4 N10 O5 -19.4(5) . . . . ?
C6A O4 N10 O6 160.9(4) . . . . ?
C6A C5A N6A C4A -158.5(11) . . . . ?
C6A C5A N6A N7A 19.4(9) . . . . ?
N8B N9 C4B N6B 1.9(16) . . . . ?
C4A N9 N8A N7A -11(2) . . . . ?
C4A N6A N7A N8A -1.8(14) . . . . ?
N6A C5A C6A O4 64.2(7) . . . . ?
N6A N7A N8A N9 9(2) . . . . ?
N7B N6B C4B N9 -0.9(18) . . . . ?
C12B C7 C8B N11 176.1(14) . . . . ?
C12B C7 C8B C9B 3.0(15) . . . . ?
C12B C11B C10B N12 -177.0(12) . . . . ?
C12B C11B C10B C9B 5(2) . . . . ?
C11B C10B C9B C8B -4.7(18) . . . . ?
C11B C10B C9B O10 179.0(11) . . . . ?
C10B C9B C8B C7 0.3(17) . . . . ?
C10B C9B C8B N11 -175.0(10) . . . . ?
C8B C7 C12B N13 178.8(8) . . . . ?
C8B C7 C12B C11B -2.6(17) . . . . ?
O10 C9B C8B C7 176.6(9) . . . . ?
O10 C9B C8B N11 1.3(14) . . . . ?
N8A N9 C4A N6A 9.0(15) . . . . ?
C4B N9 N8B N7B -2.5(14) . . . . ?
C4B N6B N7B N8B -0.8(15) . . . . ?
O9A N11 C8A C7 154.7(4) . . . . ?
O9A N11 C8A C9A -23.4(6) . . . . ?
O9B N11 C8B C7 98.6(18) . . . . ?
O9B N11 C8B C9B -87.4(15) . . . . ?
O15B N13 C12B C7 -122.9(8) . . . . ?
O15B N13 C12B C11B 59(2) . . . . ?
O15A N13 C12A C7 -155.2(13) . . . . ?
O15A N13 C12A C11A 21.9(13) . . . . ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?

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
O10 H10 O9B 0.84 2.15 2.71(2) 123.2 .
_geom_special_details            
;
All esds (except the esd in the dihedral
are estimated using the full covariance matrix.  The cell
into account individually in the estimation of esds in
and torsion angles; correlations between esds in cell parameters
used when they are defined by crystal symmetry.  
;


_refine_diff_density_max         0.416
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.058

_shelxl_version_number           ?




_olex2_submission_original_sample_id qx014
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.125
_oxdiff_exptl_absorpt_empirical_full_min 0.897
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_px459
_database_code_depnum_ccdc_archive 'CCDC 2080674'
loop_
_audit_author_name
_audit_author_address
'Joerg Stierstorfer'
;University of Munich (LMU)
Germany
;
_audit_update_record             
;
2021-05-17 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;
_audit_creation_date             2020-12-16
_audit_creation_method           SHELXL-2018/3


_chemical_name_systematic        1-nitratoethyl-5H-tetrazole
_chemical_name_common            1-nitratoethyl-5H-tetrazole
_chemical_compound_source        ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C3 H5 N5 O3'
_chemical_formula_sum            'C3 H5 N5 O3'
_chemical_formula_weight         159.12

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'


_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.8315(6)
_cell_length_b                   6.5682(2)
_cell_length_c                   9.8140(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.473(3)
_cell_angle_gamma                90
_cell_volume                     1305.85(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    105(2)
_cell_measurement_reflns_used    8930
_cell_measurement_theta_min      2.5650
_cell_measurement_theta_max      32.3010

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.321
_exptl_absorpt_coefficient_mu    0.143
_shelx_estimated_absorpt_T_min   0.932
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86163
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           ?


_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_F_000             656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?



_diffrn_ambient_temperature      105(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9809
_diffrn_reflns_number            28160
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.261
_diffrn_reflns_theta_max         26.362
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2669
_reflns_number_gt                2378
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    SIR-92
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Diamond 2.1c, Crystal Impact GbR'
_computing_publication_material  'Encifer 1.5.1, CCDC 2014'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0215P)²+0.9090P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details ?

_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2669
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.0793
_refine_ls_wR_factor_gt          0.0768
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000



_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s.
planes) are estimated using the full covariance matrix.  The
cell esds are taken into account individually in the estimation
of esds in distances, angles and torsion angles; correlations
between esds in cell parameters are only used when they are
defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving
l.s. planes
;



_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3



_diffrn_orient_matrix_UB_11      -0.0294309000
_diffrn_orient_matrix_UB_12      0.0560596000
_diffrn_orient_matrix_UB_13      -0.0034934000
_diffrn_orient_matrix_UB_21      -0.0177928000
_diffrn_orient_matrix_UB_22      -0.0923347000
_diffrn_orient_matrix_UB_23      -0.0011032000
_diffrn_orient_matrix_UB_31      0.0065149000
_diffrn_orient_matrix_UB_32      0.0012613000
_diffrn_orient_matrix_UB_33      0.0742240000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00  48.00   1.00   10.00    --  -23.84  19.00 -30.00  101
  2  ω    -82.00  -7.00   1.00   10.00    --  -23.84 133.00 166.53   75
  3  ω      6.00  94.00   1.00   10.00    --   24.78  38.00  30.00   88
  4  ω      8.00  92.00   1.00   10.00    --   24.78  57.00  90.00   84
  5  ω    -26.00   2.00   1.00   10.00    --   24.78 120.00 -40.49   28
  6  ω      6.00  94.00   1.00   10.00    --   24.78  38.00 -60.00   88
  7  ω    -20.00  64.00   1.00   10.00    --   24.78 -99.00 120.00   84
  8  ω    -20.00  64.00   1.00   10.00    --   24.78 -99.00  30.00   84
  9  ω    -30.00  -4.00   1.00   10.00    --   24.78 128.00-127.64   26
 10  ω    -43.00  42.00   1.00   10.00    --   24.78 -57.00-150.00   85
 11  ω      6.00  94.00   1.00   10.00    --   24.78  38.00 -90.00   88
 12  ω     35.00  97.00   1.00   10.00    --   24.78-178.00-120.00   62
 13  ω      8.00  92.00   1.00   10.00    --   24.78  57.00-180.00   84
 14  ω    -96.00 -35.00   1.00   10.00    --  -23.84 178.00-150.00   61
 15  ω    -96.00 -39.00   1.00   10.00    --  -23.84-178.00 -30.00   57
 16  ω    -23.00   6.00   1.00   10.00    --   24.78 115.00  39.18   29
 17  ω    -25.00   3.00   1.00   10.00    --   24.78 119.00 152.90   28
 18  ω    -32.00  -4.00   1.00   10.00    --   24.78 131.00  95.16   28
;



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'


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
O1 O 0.07392(5) 0.80790(17) 0.17079(10) 0.0234(2) Uani 1 1 d . . . . .
O4 O 0.42815(5) 0.81178(16) 0.59703(10) 0.0222(2) Uani 1 1 d . . . . .
O5 O 0.53027(5) 0.80369(18) 0.56172(12) 0.0280(3) Uani 1 1 d . . . . .
O3 O -0.02702(5) 0.79963(18) 0.02897(12) 0.0293(3) Uani 1 1 d . . . . .
O6 O 0.50985(6) 0.9509(2) 0.74564(12) 0.0354(3) Uani 1 1 d . . . . .
O2 O -0.00907(6) 0.9493(2) 0.23240(13) 0.0359(3) Uani 1 1 d . . . . .
N6 N 0.33042(6) 0.4957(2) 0.56949(12) 0.0197(3) Uani 1 1 d . . . . .
N1 N 0.16998(6) 0.4904(2) 0.24609(12) 0.0213(3) Uani 1 1 d . . . . .
N7 N 0.31887(6) 0.5734(2) 0.68867(13) 0.0244(3) Uani 1 1 d . . . . .
N5 N 0.00688(7) 0.8547(2) 0.14052(14) 0.0252(3) Uani 1 1 d . . . . .
N10 N 0.49504(6) 0.8576(2) 0.63694(13) 0.0240(3) Uani 1 1 d . . . . .
N3 N 0.17945(7) 0.4143(2) 0.45922(13) 0.0279(3) Uani 1 1 d . . . . .
N8 N 0.31400(7) 0.4192(2) 0.76800(13) 0.0276(3) Uani 1 1 d . . . . .
N2 N 0.17992(6) 0.5684(2) 0.37669(13) 0.0258(3) Uani 1 1 d . . . . .
N4 N 0.16934(7) 0.2370(2) 0.38600(14) 0.0299(3) Uani 1 1 d . . . . .
N9 N 0.32196(7) 0.2405(2) 0.70335(14) 0.0286(3) Uani 1 1 d . . . . .
C5 C 0.33950(7) 0.6284(2) 0.45570(15) 0.0217(3) Uani 1 1 d . . . . .
H5B H 0.312940 0.753609 0.454868 0.026 Uiso 1 1 calc R U . . .
H5A H 0.323289 0.557971 0.365024 0.026 Uiso 1 1 calc R U . . .
C4 C 0.33211(8) 0.2932(2) 0.58063(16) 0.0248(3) Uani 1 1 d . . . . .
H4 H 0.339468 0.201540 0.510968 0.030 Uiso 1 1 calc R U . . .
C2 C 0.16352(8) 0.6239(2) 0.12395(15) 0.0233(3) Uani 1 1 d . . . . .
H2A H 0.181164 0.553678 0.051199 0.028 Uiso 1 1 calc R U . . .
H2B H 0.189886 0.748928 0.151663 0.028 Uiso 1 1 calc R U . . .
C1 C 0.16343(8) 0.2890(3) 0.25441(16) 0.0267(3) Uani 1 1 d . . . . .
H1 H 0.155705 0.197654 0.177277 0.032 Uiso 1 1 calc R U . . .
C6 C 0.41108(7) 0.6859(2) 0.47131(14) 0.0204(3) Uani 1 1 d . . . . .
H6A H 0.439202 0.562728 0.481937 0.024 Uiso 1 1 calc R U . . .
H6B H 0.416942 0.763065 0.388412 0.024 Uiso 1 1 calc R U . . .
C3 C 0.09254(7) 0.6810(2) 0.06437(15) 0.0221(3) Uani 1 1 d . . . . .
H3B H 0.087942 0.757401 -0.024342 0.027 Uiso 1 1 calc R U . . .
H3A H 0.064442 0.557869 0.045998 0.027 Uiso 1 1 calc R U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 N5 1.3928(17) . ?
O1 C3 1.4575(17) . ?
O4 N10 1.3898(16) . ?
O4 C6 1.4588(17) . ?
O5 N10 1.2090(17) . ?
O3 N5 1.2115(17) . ?
O6 N10 1.2063(17) . ?
O2 N5 1.2038(17) . ?
N6 C4 1.334(2) . ?
N6 N7 1.3482(17) . ?
N6 C5 1.4633(18) . ?
N1 C1 1.334(2) . ?
N1 N2 1.3508(17) . ?
N1 C2 1.4658(19) . ?
N7 N8 1.2957(19) . ?
N3 N2 1.2978(19) . ?
N3 N4 1.359(2) . ?
N8 N9 1.363(2) . ?
N4 C1 1.314(2) . ?
N9 C4 1.317(2) . ?
C5 C6 1.511(2) . ?
C5 H5B 0.9900 . ?
C5 H5A 0.9900 . ?
C4 H4 0.9500 . ?
C2 C3 1.505(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C1 H1 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C3 H3B 0.9900 . ?
C3 H3A 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 O1 C3 113.22(11) . . ?
N10 O4 C6 113.08(10) . . ?
C4 N6 N7 108.23(12) . . ?
C4 N6 C5 130.61(13) . . ?
N7 N6 C5 121.16(13) . . ?
C1 N1 N2 108.25(13) . . ?
C1 N1 C2 130.69(13) . . ?
N2 N1 C2 120.90(13) . . ?
N8 N7 N6 106.28(13) . . ?
O2 N5 O3 128.78(14) . . ?
O2 N5 O1 113.09(13) . . ?
O3 N5 O1 118.13(12) . . ?
O6 N10 O5 128.47(14) . . ?
O6 N10 O4 113.10(12) . . ?
O5 N10 O4 118.42(12) . . ?
N2 N3 N4 111.19(12) . . ?
N7 N8 N9 111.00(12) . . ?
N3 N2 N1 105.93(13) . . ?
C1 N4 N3 105.30(14) . . ?
C4 N9 N8 105.18(13) . . ?
N6 C5 C6 111.80(12) . . ?
N6 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
N6 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
H5B C5 H5A 107.9 . . ?
N9 C4 N6 109.30(14) . . ?
N9 C4 H4 125.3 . . ?
N6 C4 H4 125.3 . . ?
N1 C2 C3 111.19(12) . . ?
N1 C2 H2A 109.4 . . ?
C3 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
C3 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
N4 C1 N1 109.32(15) . . ?
N4 C1 H1 125.3 . . ?
N1 C1 H1 125.3 . . ?
O4 C6 C5 105.53(11) . . ?
O4 C6 H6A 110.6 . . ?
C5 C6 H6A 110.6 . . ?
O4 C6 H6B 110.6 . . ?
C5 C6 H6B 110.6 . . ?
H6A C6 H6B 108.8 . . ?
O1 C3 C2 105.39(11) . . ?
O1 C3 H3B 110.7 . . ?
C2 C3 H3B 110.7 . . ?
O1 C3 H3A 110.7 . . ?
C2 C3 H3A 110.7 . . ?
H3B C3 H3A 108.8 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N6 N7 N8 0.09(16) . . . . ?
C5 N6 N7 N8 -179.23(12) . . . . ?
C3 O1 N5 O2 175.87(13) . . . . ?
C3 O1 N5 O3 -4.87(18) . . . . ?
C6 O4 N10 O6 -175.63(12) . . . . ?
C6 O4 N10 O5 4.97(18) . . . . ?
N6 N7 N8 N9 -0.15(16) . . . . ?
N4 N3 N2 N1 -0.10(16) . . . . ?
C1 N1 N2 N3 0.32(16) . . . . ?
C2 N1 N2 N3 176.23(12) . . . . ?
N2 N3 N4 C1 -0.15(17) . . . . ?
N7 N8 N9 C4 0.15(17) . . . . ?
C4 N6 C5 C6 -89.39(19) . . . . ?
N7 N6 C5 C6 89.76(16) . . . . ?
N8 N9 C4 N6 -0.09(17) . . . . ?
N7 N6 C4 N9 0.00(18) . . . . ?
C5 N6 C4 N9 179.24(14) . . . . ?
C1 N1 C2 C3 84.30(19) . . . . ?
N2 N1 C2 C3 -90.57(16) . . . . ?
N3 N4 C1 N1 0.35(17) . . . . ?
N2 N1 C1 N4 -0.43(18) . . . . ?
C2 N1 C1 N4 -175.79(14) . . . . ?
N10 O4 C6 C5 172.49(11) . . . . ?
N6 C5 C6 O4 -66.43(15) . . . . ?
N5 O1 C3 C2 -172.56(11) . . . . ?
N1 C2 C3 O1 67.04(15) . . . . ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?

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
? ? ? ? ? ? ? ?





_refine_diff_density_max         0.194
_refine_diff_density_min         -0.166
_refine_diff_density_rms         0.038

_shelxl_version_number           ?





####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_px371
_database_code_depnum_ccdc_archive 'CCDC 2080672'
loop_
_audit_author_name
_audit_author_address
'Joerg Stierstorfer'
;University of Munich (LMU)
Germany
;
_audit_update_record             
;
2021-05-17 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;
_audit_creation_date             2021-02-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;


_chemical_name_systematic        
'hexakis(1-nitratoethyl-5H-tetrazole) manganese(II) perchlorate'
_chemical_name_common            
'hexakis(1-nitratoethyl-5H-tetrazole) manganese(II) perchlorate'
_chemical_compound_source        ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H30 Mn N30 O18, 2(Cl O4)'
_chemical_formula_sum            'C18 H30 Cl2 Mn N30 O26'
_chemical_formula_weight         1208.56

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'



_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9319(8)
_cell_length_b                   10.9517(6)
_cell_length_c                   12.4811(7)
_cell_angle_alpha                88.318(4)
_cell_angle_beta                 68.294(6)
_cell_angle_gamma                61.051(7)
_cell_volume                     1194.09(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    123
_cell_measurement_reflns_used    3272
_cell_measurement_theta_min      2.3080
_cell_measurement_theta_max      25.6780

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.467
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.505
_shelx_estimated_absorpt_T_min   0.798
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.97998
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           ?


_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_F_000             615
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?



_diffrn_ambient_temperature      123
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9809
_diffrn_reflns_number            18055
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_sigmaI/netI    0.1077
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.539
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4868
_reflns_number_gt                3535
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 2.1c, Crystal Impact GbR'
_computing_publication_material  'Encifer 1.5.1, CCDC 2014'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0481P)²+0.4103P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details ?

_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4868
_refine_ls_number_parameters     349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.1146
_refine_ls_wR_factor_gt          0.1023
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000


_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3



_diffrn_orient_matrix_UB_11      -0.0762083000
_diffrn_orient_matrix_UB_12      0.0452463000
_diffrn_orient_matrix_UB_13      0.0413158000
_diffrn_orient_matrix_UB_21      0.0267481000
_diffrn_orient_matrix_UB_22      -0.0053835000
_diffrn_orient_matrix_UB_23      0.0447494000
_diffrn_orient_matrix_UB_31      0.0079795000
_diffrn_orient_matrix_UB_32      0.0599503000
_diffrn_orient_matrix_UB_33      -0.0127743000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -46.00 -14.00   1.00   20.00    --   29.64 -19.00-180.00   32
  2  ω      9.00  92.00   1.00   20.00    --   29.64 -19.00-180.00   83
  3  ω    -37.00   8.00   1.00   20.00    --   29.64 -57.00  90.00   45
  4  ω      6.00 100.00   1.00   20.00    --   29.64  57.00 150.00   94
  5  ω     -8.00  74.00   1.00   20.00    --   29.64 -99.00-120.00   82
  6  ω    -19.00  15.00   1.00   20.00    --   29.64 106.00  88.60   34
  7  ω    -20.00  13.00   1.00   20.00    --   29.64 108.00 -52.77   33
  8  ω    -39.00  52.00   1.00   20.00    --   29.64 -57.00   0.00   91
  9  ω      6.00  85.00   1.00   20.00    --   29.64  57.00  60.00   79
 10  ω     38.00 112.00   1.00   20.00    --   29.64-178.00-120.00   74
 11  ω     72.00 112.00   1.00   20.00    --   29.64-178.00  90.00   40
 12  ω     -1.00 102.00   1.00   20.00    --   29.64  38.00   0.00  103
 13  ω      6.00 100.00   1.00   20.00    --   29.64  57.00-120.00   94
;



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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'


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
Mn1 Mn 0.500000 0.500000 0.500000 0.01884(15) Uani 1 2 d S . P . .
Cl1 Cl 0.79849(8) 0.85021(7) 0.54387(6) 0.02642(18) Uani 1 1 d . . . . .
O4 O -0.1993(2) 0.9628(2) 0.88753(17) 0.0300(5) Uani 1 1 d . . . . .
O7 O 0.7056(3) 0.4642(2) 0.94750(18) 0.0349(5) Uani 1 1 d . . . . .
N11 N 0.7436(3) 0.4942(2) 0.7124(2) 0.0216(5) Uani 1 1 d . . . . .
O1 O 0.8171(3) 0.7564(2) 0.06148(19) 0.0392(6) Uani 1 1 d . . . . .
N6 N 0.0942(2) 0.9093(2) 0.69346(19) 0.0202(5) Uani 1 1 d . . . . .
O5 O -0.3575(3) 0.8945(2) 0.8925(2) 0.0396(5) Uani 1 1 d . . . . .
O6 O -0.3806(3) 1.0845(2) 0.8210(2) 0.0443(6) Uani 1 1 d . . . . .
N14 N 0.6319(3) 0.4781(2) 0.60839(19) 0.0218(5) Uani 1 1 d . . . . .
O11 O 0.8586(3) 0.7980(2) 0.6304(2) 0.0444(6) Uani 1 1 d . . . . .
O12 O 0.7860(3) 0.9853(2) 0.5297(2) 0.0425(6) Uani 1 1 d . . . . .
N4 N 0.6131(3) 0.6104(2) 0.38958(19) 0.0231(5) Uani 1 1 d . . . . .
N1 N 0.6918(3) 0.7473(2) 0.3059(2) 0.0242(5) Uani 1 1 d . . . . .
N9 N 0.3039(3) 0.7110(2) 0.61116(19) 0.0217(5) Uani 1 1 d . . . . .
N8 N 0.3234(3) 0.7919(2) 0.6762(2) 0.0281(6) Uani 1 1 d . . . . .
N13 N 0.6900(3) 0.3557(2) 0.6509(2) 0.0269(5) Uani 1 1 d . . . . .
N10 N -0.3239(3) 0.9840(3) 0.8644(2) 0.0316(6) Uani 1 1 d . . . . .
N12 N 0.7565(3) 0.3646(2) 0.7137(2) 0.0286(6) Uani 1 1 d . . . . .
N7 N 0.1982(3) 0.9112(2) 0.7255(2) 0.0295(6) Uani 1 1 d . . . . .
N3 N 0.7685(3) 0.5355(2) 0.3310(2) 0.0287(6) Uani 1 1 d . . . . .
N2 N 0.8156(3) 0.6179(2) 0.2808(2) 0.0289(6) Uani 1 1 d . . . . .
O8 O 0.6108(3) 0.3915(3) 1.1022(2) 0.0557(7) Uani 1 1 d . . . . .
O3 O 0.9885(3) 0.8183(3) 0.0395(2) 0.0576(7) Uani 1 1 d . . . . .
O9 O 0.5936(3) 0.5966(3) 1.1241(2) 0.0619(8) Uani 1 1 d . . . . .
O13 O 0.9002(3) 0.7547(3) 0.4348(2) 0.0650(8) Uani 1 1 d . . . . .
C7 C 0.6674(3) 0.5612(3) 0.6480(2) 0.0216(6) Uani 1 1 d . . . . .
H7 H 0.642415 0.654026 0.632712 0.026 Uiso 1 1 calc R U . . .
N15 N 0.6295(3) 0.4875(3) 1.0696(2) 0.0420(7) Uani 1 1 d . . . . .
N5 N 0.9639(4) 0.7324(3) 0.0097(3) 0.0491(8) Uani 1 1 d . . . . .
C1 C 0.5683(3) 0.7416(3) 0.3722(2) 0.0236(6) Uani 1 1 d . . . . .
H1 H 0.465674 0.818646 0.401856 0.028 Uiso 1 1 calc R U . . .
C4 C 0.1605(3) 0.7864(3) 0.6238(2) 0.0229(6) Uani 1 1 d . . . . .
H4 H 0.112704 0.757349 0.588764 0.027 Uiso 1 1 calc R U . . .
C6 C -0.1552(3) 1.0683(3) 0.8540(3) 0.0310(7) Uani 1 1 d . . . . .
H6A H -0.098565 1.070994 0.899148 0.037 Uiso 1 1 calc R U . . .
H6B H -0.248455 1.162958 0.873941 0.037 Uiso 1 1 calc R U . . .
C5 C -0.0571(3) 1.0369(3) 0.7254(3) 0.0265(6) Uani 1 1 d . . . . .
H5A H -0.109001 1.023574 0.680353 0.032 Uiso 1 1 calc R U . . .
H5B H -0.044378 1.119035 0.703762 0.032 Uiso 1 1 calc R U . . .
O2 O 1.0502(4) 0.6235(3) -0.0597(3) 0.0835(10) Uani 1 1 d . . . . .
C8 C 0.8105(3) 0.5371(3) 0.7749(3) 0.0284(7) Uani 1 1 d . . . . .
H8A H 0.823972 0.615270 0.742151 0.034 Uiso 1 1 calc R U . . .
H8B H 0.912874 0.455992 0.761980 0.034 Uiso 1 1 calc R U . . .
C9 C 0.7135(4) 0.5852(3) 0.9047(3) 0.0329(7) Uani 1 1 d . . . . .
H9A H 0.760531 0.615939 0.943901 0.039 Uiso 1 1 calc R U . . .
H9B H 0.609825 0.665579 0.919879 0.039 Uiso 1 1 calc R U . . .
C2 C 0.7107(4) 0.8664(3) 0.2662(3) 0.0335(7) Uani 1 1 d . . . . .
H2A H 0.809469 0.850098 0.262996 0.040 Uiso 1 1 calc R U . . .
H2B H 0.627944 0.954483 0.323786 0.040 Uiso 1 1 calc R U . . .
C3 C 0.7074(4) 0.8855(4) 0.1495(3) 0.0423(8) Uani 1 1 d . . . . .
H3A H 0.603240 0.916319 0.155676 0.051 Uiso 1 1 calc R U . . .
H3B H 0.729748 0.961512 0.123773 0.051 Uiso 1 1 calc R U . . .
O10 O 0.6519(3) 0.8649(3) 0.5798(3) 0.0553(7) Uani 1 1 d . . . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 N14 2.249(2) . ?
Mn1 N14 2.249(2) 2_666 ?
Mn1 N4 2.232(2) . ?
Mn1 N4 2.232(2) 2_666 ?
Mn1 N9 2.248(2) 2_666 ?
Mn1 N9 2.248(2) . ?
Cl1 O11 1.431(2) . ?
Cl1 O12 1.430(2) . ?
Cl1 O13 1.422(3) . ?
Cl1 O10 1.421(2) . ?
O4 N10 1.406(3) . ?
O4 C6 1.450(3) . ?
O7 N15 1.400(3) . ?
O7 C9 1.444(3) . ?
N11 N12 1.357(3) . ?
N11 C7 1.322(3) . ?
N11 C8 1.463(3) . ?
O1 N5 1.378(4) . ?
O1 C3 1.455(4) . ?
N6 N7 1.347(3) . ?
N6 C4 1.323(3) . ?
N6 C5 1.468(3) . ?
O5 N10 1.204(3) . ?
O6 N10 1.201(3) . ?
N14 N13 1.365(3) . ?
N14 C7 1.317(3) . ?
N4 N3 1.364(3) . ?
N4 C1 1.315(3) . ?
N1 N2 1.340(3) . ?
N1 C1 1.328(3) . ?
N1 C2 1.462(3) . ?
N9 N8 1.358(3) . ?
N9 C4 1.317(3) . ?
N8 N7 1.285(3) . ?
N13 N12 1.284(3) . ?
N3 N2 1.285(3) . ?
O8 N15 1.198(3) . ?
O3 N5 1.197(3) . ?
O9 N15 1.200(4) . ?
C7 H7 0.9500 . ?
N5 O2 1.196(4) . ?
C1 H1 0.9500 . ?
C4 H4 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.499(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.505(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.477(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N14 Mn1 N14 180.0 2_666 . ?
N4 Mn1 N14 86.91(8) 2_666 2_666 ?
N4 Mn1 N14 93.09(8) 2_666 . ?
N4 Mn1 N14 86.91(8) . . ?
N4 Mn1 N14 93.09(8) . 2_666 ?
N4 Mn1 N4 180.0 2_666 . ?
N4 Mn1 N9 89.51(8) 2_666 2_666 ?
N4 Mn1 N9 89.51(8) . . ?
N4 Mn1 N9 90.49(8) 2_666 . ?
N4 Mn1 N9 90.49(8) . 2_666 ?
N9 Mn1 N14 91.80(8) . . ?
N9 Mn1 N14 88.20(8) 2_666 . ?
N9 Mn1 N14 88.20(8) . 2_666 ?
N9 Mn1 N14 91.80(8) 2_666 2_666 ?
N9 Mn1 N9 180.0 2_666 . ?
O12 Cl1 O11 109.02(13) . . ?
O13 Cl1 O11 109.46(17) . . ?
O13 Cl1 O12 108.68(16) . . ?
O10 Cl1 O11 110.10(15) . . ?
O10 Cl1 O12 109.52(14) . . ?
O10 Cl1 O13 110.04(17) . . ?
N10 O4 C6 114.0(2) . . ?
N15 O7 C9 113.4(2) . . ?
N12 N11 C8 120.5(2) . . ?
C7 N11 N12 108.3(2) . . ?
C7 N11 C8 131.2(2) . . ?
N5 O1 C3 115.2(2) . . ?
N7 N6 C5 120.4(2) . . ?
C4 N6 N7 108.3(2) . . ?
C4 N6 C5 130.9(2) . . ?
N13 N14 Mn1 119.00(16) . . ?
C7 N14 Mn1 134.89(17) . . ?
C7 N14 N13 106.1(2) . . ?
N3 N4 Mn1 117.93(16) . . ?
C1 N4 Mn1 135.35(19) . . ?
C1 N4 N3 106.4(2) . . ?
N2 N1 C2 119.5(2) . . ?
C1 N1 N2 108.9(2) . . ?
C1 N1 C2 131.5(2) . . ?
N8 N9 Mn1 121.44(17) . . ?
C4 N9 Mn1 132.26(17) . . ?
C4 N9 N8 106.1(2) . . ?
N7 N8 N9 110.0(2) . . ?
N12 N13 N14 110.1(2) . . ?
O5 N10 O4 112.6(2) . . ?
O6 N10 O4 117.8(2) . . ?
O6 N10 O5 129.7(3) . . ?
N13 N12 N11 106.8(2) . . ?
N8 N7 N6 107.0(2) . . ?
N2 N3 N4 109.8(2) . . ?
N3 N2 N1 107.0(2) . . ?
N11 C7 H7 125.6 . . ?
N14 C7 N11 108.8(2) . . ?
N14 C7 H7 125.6 . . ?
O8 N15 O7 112.3(3) . . ?
O8 N15 O9 130.6(3) . . ?
O9 N15 O7 117.1(3) . . ?
O3 N5 O1 118.1(3) . . ?
O2 N5 O1 112.5(3) . . ?
O2 N5 O3 129.4(4) . . ?
N4 C1 N1 107.9(2) . . ?
N4 C1 H1 126.0 . . ?
N1 C1 H1 126.0 . . ?
N6 C4 H4 125.7 . . ?
N9 C4 N6 108.5(2) . . ?
N9 C4 H4 125.7 . . ?
O4 C6 H6A 109.2 . . ?
O4 C6 H6B 109.2 . . ?
O4 C6 C5 111.9(2) . . ?
H6A C6 H6B 107.9 . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
N6 C5 C6 112.0(2) . . ?
N6 C5 H5A 109.2 . . ?
N6 C5 H5B 109.2 . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
N11 C8 H8A 109.1 . . ?
N11 C8 H8B 109.1 . . ?
N11 C8 C9 112.7(2) . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
O7 C9 C8 106.0(2) . . ?
O7 C9 H9A 110.5 . . ?
O7 C9 H9B 110.5 . . ?
C8 C9 H9A 110.5 . . ?
C8 C9 H9B 110.5 . . ?
H9A C9 H9B 108.7 . . ?
N1 C2 H2A 109.1 . . ?
N1 C2 H2B 109.1 . . ?
N1 C2 C3 112.3(2) . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
O1 C3 C2 112.7(2) . . ?
O1 C3 H3A 109.0 . . ?
O1 C3 H3B 109.0 . . ?
C2 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 N14 N13 N12 -177.73(18) . . . . ?
Mn1 N14 C7 N11 177.47(19) . . . . ?
Mn1 N4 N3 N2 -174.16(17) . . . . ?
Mn1 N4 C1 N1 172.65(18) . . . . ?
Mn1 N9 N8 N7 175.57(17) . . . . ?
Mn1 N9 C4 N6 -175.09(17) . . . . ?
O4 C6 C5 N6 -68.4(3) . . . . ?
N11 C8 C9 O7 61.8(3) . . . . ?
N14 N13 N12 N11 -0.4(3) . . . . ?
N4 N3 N2 N1 -0.1(3) . . . . ?
N1 C2 C3 O1 -53.8(3) . . . . ?
N9 N8 N7 N6 0.4(3) . . . . ?
N8 N9 C4 N6 0.3(3) . . . . ?
N13 N14 C7 N11 -0.2(3) . . . . ?
N10 O4 C6 C5 -81.2(3) . . . . ?
N12 N11 C7 N14 0.0(3) . . . . ?
N12 N11 C8 C9 -79.3(3) . . . . ?
N7 N6 C4 N9 -0.1(3) . . . . ?
N7 N6 C5 C6 -71.6(3) . . . . ?
N3 N4 C1 N1 -0.4(3) . . . . ?
N2 N1 C1 N4 0.3(3) . . . . ?
N2 N1 C2 C3 90.9(3) . . . . ?
C7 N11 N12 N13 0.3(3) . . . . ?
C7 N11 C8 C9 101.6(3) . . . . ?
C7 N14 N13 N12 0.4(3) . . . . ?
N15 O7 C9 C8 174.9(2) . . . . ?
N5 O1 C3 C2 -83.6(3) . . . . ?
C1 N4 N3 N2 0.3(3) . . . . ?
C1 N1 N2 N3 -0.1(3) . . . . ?
C1 N1 C2 C3 -93.7(4) . . . . ?
C4 N6 N7 N8 -0.2(3) . . . . ?
C4 N6 C5 C6 116.8(3) . . . . ?
C4 N9 N8 N7 -0.4(3) . . . . ?
C6 O4 N10 O5 179.6(2) . . . . ?
C6 O4 N10 O6 -0.3(3) . . . . ?
C5 N6 N7 N8 -173.5(2) . . . . ?
C5 N6 C4 N9 172.3(2) . . . . ?
C8 N11 N12 N13 -179.0(2) . . . . ?
C8 N11 C7 N14 179.2(3) . . . . ?
C9 O7 N15 O8 173.0(3) . . . . ?
C9 O7 N15 O9 -6.7(4) . . . . ?
C2 N1 N2 N3 176.3(2) . . . . ?
C2 N1 C1 N4 -175.5(3) . . . . ?
C3 O1 N5 O3 -0.9(4) . . . . ?
C3 O1 N5 O2 178.3(3) . . . . ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?

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
? ? ? ? ? ? ? ?

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;



_refine_diff_density_max         0.580
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.070

_shelxl_version_number           ?




_olex2_submission_original_sample_id px371
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.070
_oxdiff_exptl_absorpt_empirical_full_min 0.943
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_px455
_database_code_depnum_ccdc_archive 'CCDC 2080684'
loop_
_audit_author_name
_audit_author_address
'Joerg Stierstorfer'
;University of Munich (LMU)
Germany
;
_audit_update_record             
;
2021-05-17 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;
_audit_creation_date             2020-12-12
_audit_creation_method           SHELXL-2018/3


_chemical_name_systematic        
'2-nitratoethyl-5H-tetrazole dicopper(I)) tetrazide'
_chemical_name_common            
'2-nitratoethyl-5H-tetrazole dicopper(I)) tetrazide'
_chemical_compound_source        ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C3 H5 Cu2 N17 O3'
_chemical_formula_sum            'C3 H5 Cu2 N17 O3'
_chemical_formula_weight         454.32

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'


_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.7453(11)
_cell_length_b                   5.7379(4)
_cell_length_c                   16.3858(14)
_cell_angle_alpha                90
_cell_angle_beta                 109.892(9)
_cell_angle_gamma                90
_cell_volume                     1392.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    1548
_cell_measurement_theta_min      2.2370
_cell_measurement_theta_max      26.8170

_exptl_crystal_description       platelet
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    3.111
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95764
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           ?


_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.168
_exptl_crystal_F_000             896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?



_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9809
_diffrn_reflns_number            9140
_diffrn_reflns_av_unetI/netI     0.0868
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_sigmaI/netI    0.1548
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.208
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2839
_reflns_number_gt                1971
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Diamond 2.1c, Crystal Impact GbR'
_computing_publication_material  'Encifer 1.5.1, CCDC 2014'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0380P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details ?

_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2839
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.1124
_refine_ls_wR_factor_gt          0.0990
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000


_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3



_diffrn_orient_matrix_UB_11      -0.0073475000
_diffrn_orient_matrix_UB_12      -0.1030289000
_diffrn_orient_matrix_UB_13      0.0205688000
_diffrn_orient_matrix_UB_21      0.0299698000
_diffrn_orient_matrix_UB_22      -0.0616038000
_diffrn_orient_matrix_UB_23      -0.0161940000
_diffrn_orient_matrix_UB_31      0.0366443000
_diffrn_orient_matrix_UB_32      0.0295573000
_diffrn_orient_matrix_UB_33      0.0378700000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -91.00  -8.00   1.00   78.00    --  -23.84 -38.00 -60.00   83
  2  ω    -84.00  -8.00   1.00   78.00    --  -23.84 136.00 103.67   76
  3  ω    -96.00 -61.00   1.00   78.00    --  -23.84-178.00 -30.00   35
  4  ω    -75.00  32.00   1.00   78.00    --  -23.84   0.00 -30.00  107
  5  ω     62.00  97.00   1.00   78.00    --   24.62 178.00   0.00   35
  6  ω    -33.00  -4.00   1.00   78.00    --   24.62 132.00 -54.80   29
;



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'
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'


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 0.56729(4) 0.32610(11) 0.16748(4) 0.0179(2) Uani 1 1 d . . . . .
Cu2 Cu 0.52787(4) 0.78975(11) 0.06239(4) 0.01666(19) Uani 1 1 d . . . . .
N7 N 0.7178(3) 0.0200(7) 0.1924(3) 0.0169(10) Uani 1 1 d . . . . .
N15 N 0.4467(3) 1.0688(7) 0.0391(3) 0.0177(10) Uani 1 1 d . . . . .
N9 N 0.5991(3) 0.4952(7) 0.0758(3) 0.0187(10) Uani 1 1 d . . . . .
N12 N 0.4842(3) 0.6054(7) 0.1433(3) 0.0183(10) Uani 1 1 d . . . . .
N4 N 0.5215(3) 0.1768(8) 0.2528(3) 0.0256(11) Uani 1 1 d . . . . .
N10 N 0.6715(3) 0.4707(8) 0.0669(3) 0.0254(12) Uani 1 1 d . . . . .
N6 N 0.6356(3) 0.0396(7) 0.1611(3) 0.0184(11) Uani 1 1 d . . . . .
N3 N 0.4427(3) 0.2339(10) 0.2593(3) 0.0354(13) Uani 1 1 d . . . . .
N13 N 0.4204(3) 0.6553(8) 0.1653(4) 0.0329(13) Uani 1 1 d . . . . .
N16 N 0.3721(3) 1.0870(9) 0.0481(3) 0.0297(12) Uani 1 1 d . . . . .
N8 N 0.7942(3) -0.0025(8) 0.2212(3) 0.0267(12) Uani 1 1 d . . . . .
O1 O 0.3789(5) 0.4283(14) 0.4233(6) 0.107(3) Uani 1 1 d . . . . .
N2 N 0.4303(4) 0.0943(14) 0.3169(4) 0.065(2) Uani 1 1 d . . . . .
N17 N 0.3037(4) 1.1124(11) 0.0580(5) 0.059(2) Uani 1 1 d . . . . .
N14 N 0.3614(5) 0.7004(11) 0.1869(5) 0.068(2) Uani 1 1 d . . . . .
N11 N 0.7380(4) 0.4390(12) 0.0574(5) 0.064(2) Uani 1 1 d . . . . .
O2 O 0.3859(4) 0.4338(12) 0.5616(5) 0.088(2) Uani 1 1 d . . . . .
C3 C 0.3635(6) 0.1869(14) 0.4300(5) 0.064(2) Uani 1 1 d . . . . .
H3A H 0.310977 0.160775 0.446973 0.076 Uiso 1 1 calc R U . . .
H3B H 0.415505 0.112659 0.471920 0.076 Uiso 1 1 calc R U . . .
N5 N 0.3948(6) 0.5404(16) 0.5025(10) 0.115(5) Uani 1 1 d . . . . .
C1 C 0.5521(5) -0.0044(15) 0.3081(5) 0.063(3) Uani 1 1 d . . . . .
H1 H 0.606325 -0.080937 0.315839 0.075 Uiso 1 1 calc R U . . .
C2 C 0.3480(5) 0.096(2) 0.3397(5) 0.083(3) Uani 1 1 d . . . . .
H2A H 0.324441 -0.061837 0.335387 0.099 Uiso 1 1 calc R U . . .
H2B H 0.302809 0.191414 0.298264 0.099 Uiso 1 1 calc R U . . .
O3 O 0.4148(6) 0.7387(13) 0.5082(8) 0.179(5) Uani 1 1 d . . . . .
N1 N 0.4969(4) -0.0600(17) 0.3492(5) 0.099(3) Uani 1 1 d . . . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N4 1.973(5) . ?
Cu1 N6 1.987(4) . ?
Cu1 N9 1.991(5) . ?
Cu1 N12 2.021(4) . ?
Cu2 N12 1.992(4) . ?
Cu2 N9 1.999(4) . ?
Cu2 N15 2.002(4) . ?
Cu2 N15 2.010(5) 3_675 ?
Cu2 N6 2.384(4) 1_565 ?
N7 N8 1.140(6) . ?
N7 N6 1.224(5) . ?
N15 N16 1.237(6) . ?
N9 N10 1.205(6) . ?
N12 N13 1.210(6) . ?
N4 N3 1.322(6) . ?
N4 C1 1.355(8) . ?
N10 N11 1.126(7) . ?
N3 N2 1.302(8) . ?
N13 N14 1.132(7) . ?
N16 N17 1.152(7) . ?
O1 N5 1.392(14) . ?
O1 C3 1.417(10) . ?
N2 N1 1.336(9) . ?
N2 C2 1.467(9) . ?
O2 N5 1.193(12) . ?
C3 C2 1.508(11) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
N5 O3 1.176(11) . ?
C1 N1 1.307(9) . ?
C1 H1 0.9300 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Cu1 N6 90.72(19) . . ?
N4 Cu1 N9 173.17(18) . . ?
N6 Cu1 N9 94.81(19) . . ?
N4 Cu1 N12 96.62(19) . . ?
N6 Cu1 N12 166.37(18) . . ?
N9 Cu1 N12 77.17(18) . . ?
N12 Cu2 N9 77.64(18) . . ?
N12 Cu2 N15 102.05(18) . . ?
N9 Cu2 N15 174.19(17) . . ?
N12 Cu2 N15 167.46(17) . 3_675 ?
N9 Cu2 N15 99.80(19) . 3_675 ?
N15 Cu2 N15 79.2(2) . 3_675 ?
N12 Cu2 N6 101.24(17) . 1_565 ?
N9 Cu2 N6 100.99(16) . 1_565 ?
N15 Cu2 N6 84.79(16) . 1_565 ?
N15 Cu2 N6 91.29(16) 3_675 1_565 ?
N8 N7 N6 178.8(5) . . ?
N16 N15 Cu2 128.0(4) . . ?
N16 N15 Cu2 121.9(4) . 3_675 ?
Cu2 N15 Cu2 100.8(2) . 3_675 ?
N10 N9 Cu1 121.7(4) . . ?
N10 N9 Cu2 127.1(4) . . ?
Cu1 N9 Cu2 102.7(2) . . ?
N13 N12 Cu2 125.6(4) . . ?
N13 N12 Cu1 132.5(4) . . ?
Cu2 N12 Cu1 101.8(2) . . ?
N3 N4 C1 105.4(5) . . ?
N3 N4 Cu1 121.9(4) . . ?
C1 N4 Cu1 132.4(5) . . ?
N11 N10 N9 177.2(7) . . ?
N7 N6 Cu1 124.7(3) . . ?
N7 N6 Cu2 129.4(3) . 1_545 ?
Cu1 N6 Cu2 105.08(18) . 1_545 ?
N2 N3 N4 106.4(5) . . ?
N14 N13 N12 179.1(7) . . ?
N17 N16 N15 177.3(7) . . ?
N5 O1 C3 111.2(8) . . ?
N3 N2 N1 113.8(6) . . ?
N3 N2 C2 123.0(7) . . ?
N1 N2 C2 123.0(7) . . ?
O1 C3 C2 103.8(7) . . ?
O1 C3 H3A 111.0 . . ?
C2 C3 H3A 111.0 . . ?
O1 C3 H3B 111.0 . . ?
C2 C3 H3B 111.0 . . ?
H3A C3 H3B 109.0 . . ?
O3 N5 O2 122.2(16) . . ?
O3 N5 O1 118.7(13) . . ?
O2 N5 O1 119.1(9) . . ?
N1 C1 N4 112.7(7) . . ?
N1 C1 H1 123.7 . . ?
N4 C1 H1 123.7 . . ?
N2 C2 C3 112.9(7) . . ?
N2 C2 H2A 109.0 . . ?
C3 C2 H2A 109.0 . . ?
N2 C2 H2B 109.0 . . ?
C3 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C1 N1 N2 101.7(6) . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N4 N3 N2 1.2(8) . . . . ?
Cu1 N4 N3 N2 175.9(4) . . . . ?
N4 N3 N2 N1 -1.2(9) . . . . ?
N4 N3 N2 C2 -177.2(7) . . . . ?
N5 O1 C3 C2 -179.9(7) . . . . ?
C3 O1 N5 O3 174.9(8) . . . . ?
C3 O1 N5 O2 -6.6(12) . . . . ?
N3 N4 C1 N1 -0.9(10) . . . . ?
Cu1 N4 C1 N1 -174.8(6) . . . . ?
N3 N2 C2 C3 -110.5(9) . . . . ?
N1 N2 C2 C3 73.9(12) . . . . ?
O1 C3 C2 N2 70.6(9) . . . . ?
N4 C1 N1 N2 0.2(11) . . . . ?
N3 N2 N1 C1 0.6(11) . . . . ?
C2 N2 N1 C1 176.6(9) . . . . ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?

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
C3 H3B O3 0.97 2.23 2.864(11) 122.2 1_545
_geom_special_details            
;
All esds (except the esd in the dihedral
are estimated using the full covariance matrix.  The cell
into account individually in the estimation of esds in
and torsion angles; correlations between esds in cell parameters
used when they are defined by crystal symmetry.  
;




_refine_diff_density_max         0.750
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.134

_shelxl_version_number           ?







####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_yv690
_database_code_depnum_ccdc_archive 'CCDC 2080678'
loop_
_audit_author_name
_audit_author_address
'Joerg Stierstorfer'
;University of Munich (LMU)
Germany
;
_audit_update_record             
;
2021-05-17 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;
_audit_creation_date             2021-02-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;


_chemical_name_systematic        
'1-nitratoethyl-5H-tetrazole diazido copper(II)'
_chemical_name_common            
'1-nitratoethyl-5H-tetrazole diazido copper(II)'
_chemical_compound_source        ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H10 Cu2 N22 O6'
_chemical_formula_sum            'C6 H10 Cu2 N22 O6'
_chemical_formula_weight         613.44

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'



_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.2622(4)
_cell_length_b                   10.5985(8)
_cell_length_c                   15.9381(14)
_cell_angle_alpha                102.119(3)
_cell_angle_beta                 96.226(3)
_cell_angle_gamma                91.774(3)
_cell_volume                     1026.56(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    173.0
_cell_measurement_reflns_used    6258
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      27.47

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    2.155
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8073
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;

_exptl_special_details           ?


_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.985
_exptl_crystal_F_000             612
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?



_diffrn_ambient_temperature      173.0
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode generator'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            11434
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    ?
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.968
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4172
_reflns_number_gt                3184
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service v3.0.21'
_computing_cell_refinement       'APEX2 v2012.4-3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc., 2011)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 2.1c, Crystal Impact GbR'
_computing_publication_material  'Encifer 1.5.1, CCDC 2014'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0158P)²+1.2343P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details ?

_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4172
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.0789
_refine_ls_wR_factor_gt          0.0728
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000


_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       ?

_diffrn_detector                 ?
_diffrn_detector_type            ?



_diffrn_orient_matrix_UB_11      ?
_diffrn_orient_matrix_UB_12      ?
_diffrn_orient_matrix_UB_13      ?
_diffrn_orient_matrix_UB_21      ?
_diffrn_orient_matrix_UB_22      ?
_diffrn_orient_matrix_UB_23      ?
_diffrn_orient_matrix_UB_31      ?
_diffrn_orient_matrix_UB_32      ?
_diffrn_orient_matrix_UB_33      ?
_diffrn_measurement_details      ?



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'
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'


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
Cu2 Cu 0.95279(6) 0.85403(4) 0.46179(3) 0.01708(12) Uani 1 1 d . . . . .
Cu1 Cu 0.47206(6) 0.64546(4) 0.54008(3) 0.01721(12) Uani 1 1 d . . . . .
N4 N 0.5364(4) 0.7561(3) 0.65853(18) 0.0186(6) Uani 1 1 d . . . . .
N15 N 0.4400(4) 0.8389(3) 0.44925(19) 0.0197(6) Uani 1 1 d . . . . .
N9 N 0.9280(4) 0.7423(3) 0.34270(18) 0.0197(6) Uani 1 1 d . . . . .
N20 N 1.0288(4) 1.0174(3) 0.42526(18) 0.0185(6) Uani 1 1 d . . . . .
N11 N 0.4231(5) 0.5179(3) 0.42827(19) 0.0220(7) Uani 1 1 d . . . . .
N17 N 0.8381(4) 0.7110(3) 0.51037(19) 0.0190(6) Uani 1 1 d . . . . .
N12 N 0.3694(4) 0.5459(3) 0.3592(2) 0.0208(6) Uani 1 1 d . . . . .
N18 N 0.9672(4) 0.6576(3) 0.55121(19) 0.0189(6) Uani 1 1 d . . . . .
N1 N 0.6366(4) 0.9081(3) 0.76836(19) 0.0228(7) Uani 1 1 d . . . . .
N14 N 0.3340(4) 0.7885(3) 0.49332(19) 0.0197(6) Uani 1 1 d . . . . .
N8 N 0.9880(5) 0.7824(3) 0.2726(2) 0.0272(7) Uani 1 1 d . . . . .
N3 N 0.5102(5) 0.7135(3) 0.7319(2) 0.0336(8) Uani 1 1 d . . . . .
N19 N 1.0853(5) 0.6050(3) 0.5905(2) 0.0316(8) Uani 1 1 d . . . . .
N6 N 0.8352(4) 0.5955(3) 0.22920(19) 0.0222(7) Uani 1 1 d . . . . .
N21 N 0.9423(4) 1.0502(3) 0.3610(2) 0.0215(7) Uani 1 1 d . . . . .
N7 N 0.9329(5) 0.6946(3) 0.2044(2) 0.0294(7) Uani 1 1 d . . . . .
N22 N 0.8730(5) 1.0830(3) 0.3008(2) 0.0351(8) Uani 1 1 d . . . . .
N2 N 0.5699(6) 0.8050(3) 0.7982(2) 0.0367(8) Uani 1 1 d . . . . .
N16 N 0.5372(5) 0.8901(3) 0.4078(2) 0.0337(8) Uani 1 1 d . . . . .
N13 N 0.3220(6) 0.5755(3) 0.2951(2) 0.0396(9) Uani 1 1 d . . . . .
O1 O 0.3671(5) 1.0998(3) 0.8583(2) 0.0523(9) Uani 1 1 d . . . . .
O4 O 1.0973(5) 0.3934(3) 0.1388(2) 0.0508(8) Uani 1 1 d . . . . .
C4 C 0.8360(5) 0.6267(3) 0.3137(2) 0.0218(8) Uani 1 1 d . . . . .
H4 H 0.778808 0.573641 0.348020 0.026 Uiso 1 1 calc R U . . .
C1 C 0.6101(5) 0.8760(3) 0.6829(2) 0.0210(8) Uani 1 1 d . . . . .
H1 H 0.640005 0.931418 0.645371 0.025 Uiso 1 1 calc R U . . .
O3 O 0.5368(6) 1.1458(5) 0.9916(2) 0.0843(13) Uani 1 1 d . . . . .
C2 C 0.7225(6) 1.0275(4) 0.8277(3) 0.0341(10) Uani 1 1 d . . . . .
H2A H 0.858480 1.056405 0.809389 0.041 Uiso 1 1 calc R U . . .
H2B H 0.755256 1.010740 0.886461 0.041 Uiso 1 1 calc R U . . .
O6 O 0.9366(7) 0.3511(5) 0.0045(2) 0.0883(14) Uani 1 1 d . . . . .
C5 C 0.7470(6) 0.4795(4) 0.1662(3) 0.0347(10) Uani 1 1 d . . . . .
H5A H 0.727032 0.499591 0.108050 0.042 Uiso 1 1 calc R U . . .
H5B H 0.604039 0.454349 0.180532 0.042 Uiso 1 1 calc R U . . .
O2 O 0.1975(6) 1.0867(5) 0.9675(3) 0.0978(16) Uani 1 1 d . . . . .
N5 N 0.3696(8) 1.1131(5) 0.9469(3) 0.0661(13) Uani 1 1 d . . . . .
O5 O 1.2813(6) 0.3990(5) 0.0321(3) 0.0891(14) Uani 1 1 d . . . . .
C6 C 0.8887(8) 0.3685(4) 0.1643(3) 0.0460(12) Uani 1 1 d . . . . .
H6A H 0.908067 0.348326 0.222507 0.055 Uiso 1 1 calc R U . . .
H6B H 0.816807 0.291606 0.123602 0.055 Uiso 1 1 calc R U . . .
C3 C 0.5668(8) 1.1331(4) 0.8305(3) 0.0489(12) Uani 1 1 d . . . . .
H3A H 0.632927 1.212517 0.870331 0.059 Uiso 1 1 calc R U . . .
H3B H 0.538765 1.152006 0.772213 0.059 Uiso 1 1 calc R U . . .
N10 N 1.1038(8) 0.3790(5) 0.0506(3) 0.0665(13) Uani 1 1 d . . . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu2 N9 2.002(3) . ?
Cu2 N20 1.999(3) . ?
Cu2 N20 2.007(3) 2_776 ?
Cu2 N17 1.990(3) . ?
Cu2 N16 2.715(3) . ?
Cu1 N4 1.994(3) . ?
Cu1 N11 2.012(3) 2_666 ?
Cu1 N11 1.986(3) . ?
Cu1 N14 2.004(3) . ?
N4 N3 1.363(4) . ?
N4 C1 1.302(4) . ?
N15 N14 1.207(4) . ?
N15 N16 1.149(4) . ?
N9 N8 1.361(4) . ?
N9 C4 1.308(4) . ?
N20 N21 1.227(4) . ?
N11 N12 1.215(4) . ?
N17 N18 1.211(4) . ?
N12 N13 1.142(4) . ?
N18 N19 1.150(4) . ?
N1 N2 1.351(4) . ?
N1 C1 1.324(4) . ?
N1 C2 1.460(4) . ?
N8 N7 1.281(4) . ?
N3 N2 1.287(4) . ?
N6 N7 1.350(4) . ?
N6 C4 1.317(4) . ?
N6 C5 1.464(4) . ?
N21 N22 1.135(4) . ?
O1 N5 1.388(5) . ?
O1 C3 1.430(6) . ?
O4 C6 1.443(5) . ?
O4 N10 1.387(5) . ?
C4 H4 0.9500 . ?
C1 H1 0.9500 . ?
O3 N5 1.198(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.503(6) . ?
O6 N10 1.202(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.493(6) . ?
O2 N5 1.201(5) . ?
O5 N10 1.204(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N9 Cu2 N20 173.60(11) . 2_776 ?
N9 Cu2 N16 80.69(11) . . ?
N20 Cu2 N9 95.15(11) . . ?
N20 Cu2 N20 78.98(12) . 2_776 ?
N20 Cu2 N16 96.32(11) 2_776 . ?
N20 Cu2 N16 86.85(10) . . ?
N17 Cu2 N9 92.07(12) . . ?
N17 Cu2 N20 93.41(11) . 2_776 ?
N17 Cu2 N20 169.31(12) . . ?
N17 Cu2 N16 86.55(10) . . ?
N4 Cu1 N11 95.85(11) . 2_666 ?
N4 Cu1 N14 92.49(11) . . ?
N11 Cu1 N4 172.96(11) . . ?
N11 Cu1 N11 77.11(13) . 2_666 ?
N11 Cu1 N14 94.54(12) . . ?
N14 Cu1 N11 170.44(12) . 2_666 ?
N3 N4 Cu1 123.4(2) . . ?
C1 N4 Cu1 129.9(2) . . ?
C1 N4 N3 106.7(3) . . ?
N16 N15 N14 177.9(3) . . ?
N8 N9 Cu2 124.1(2) . . ?
C4 N9 Cu2 129.4(2) . . ?
C4 N9 N8 106.2(3) . . ?
Cu2 N20 Cu2 101.02(12) . 2_776 ?
N21 N20 Cu2 117.4(2) . 2_776 ?
N21 N20 Cu2 124.8(2) . . ?
Cu1 N11 Cu1 102.89(13) . 2_666 ?
N12 N11 Cu1 132.4(2) . 2_666 ?
N12 N11 Cu1 124.0(2) . . ?
N18 N17 Cu2 116.9(2) . . ?
N13 N12 N11 178.1(4) . . ?
N19 N18 N17 178.2(3) . . ?
N2 N1 C2 121.0(3) . . ?
C1 N1 N2 107.8(3) . . ?
C1 N1 C2 131.1(3) . . ?
N15 N14 Cu1 115.4(2) . . ?
N7 N8 N9 109.7(3) . . ?
N2 N3 N4 109.2(3) . . ?
N7 N6 C5 121.4(3) . . ?
C4 N6 N7 108.0(3) . . ?
C4 N6 C5 130.7(3) . . ?
N22 N21 N20 176.2(4) . . ?
N8 N7 N6 107.1(3) . . ?
N3 N2 N1 107.2(3) . . ?
N15 N16 Cu2 103.9(2) . . ?
N5 O1 C3 115.2(4) . . ?
N10 O4 C6 115.4(3) . . ?
N9 C4 N6 109.0(3) . . ?
N9 C4 H4 125.5 . . ?
N6 C4 H4 125.5 . . ?
N4 C1 N1 108.9(3) . . ?
N4 C1 H1 125.5 . . ?
N1 C1 H1 125.5 . . ?
N1 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
N1 C2 C3 111.8(3) . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
N6 C5 H5A 109.1 . . ?
N6 C5 H5B 109.1 . . ?
N6 C5 C6 112.6(3) . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
O3 N5 O1 118.0(5) . . ?
O3 N5 O2 129.1(5) . . ?
O2 N5 O1 112.9(4) . . ?
O4 C6 C5 113.1(4) . . ?
O4 C6 H6A 109.0 . . ?
O4 C6 H6B 109.0 . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
O1 C3 C2 112.7(4) . . ?
O1 C3 H3A 109.1 . . ?
O1 C3 H3B 109.1 . . ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
O6 N10 O4 117.2(5) . . ?
O6 N10 O5 129.6(5) . . ?
O5 N10 O4 113.1(4) . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu2 N9 N8 N7 -173.4(2) . . . . ?
Cu2 N9 C4 N6 172.6(2) . . . . ?
Cu1 N4 N3 N2 178.3(2) . . . . ?
Cu1 N4 C1 N1 -177.4(2) . . . . ?
N4 N3 N2 N1 -0.3(4) . . . . ?
N9 N8 N7 N6 0.1(4) . . . . ?
N1 C2 C3 O1 60.1(5) . . . . ?
N8 N9 C4 N6 -0.7(4) . . . . ?
N3 N4 C1 N1 1.8(4) . . . . ?
N6 C5 C6 O4 -62.3(5) . . . . ?
N7 N6 C4 N9 0.8(4) . . . . ?
N7 N6 C5 C6 102.2(4) . . . . ?
N2 N1 C1 N4 -2.1(4) . . . . ?
N2 N1 C2 C3 -107.0(4) . . . . ?
C4 N9 N8 N7 0.4(4) . . . . ?
C4 N6 N7 N8 -0.5(4) . . . . ?
C4 N6 C5 C6 -79.0(5) . . . . ?
C1 N4 N3 N2 -1.0(4) . . . . ?
C1 N1 N2 N3 1.4(4) . . . . ?
C1 N1 C2 C3 74.0(5) . . . . ?
C2 N1 N2 N3 -177.8(3) . . . . ?
C2 N1 C1 N4 177.1(3) . . . . ?
C5 N6 N7 N8 178.5(3) . . . . ?
C5 N6 C4 N9 -178.1(3) . . . . ?
N5 O1 C3 C2 79.5(4) . . . . ?
C6 O4 N10 O6 2.0(6) . . . . ?
C6 O4 N10 O5 -179.0(4) . . . . ?
C3 O1 N5 O3 -2.8(7) . . . . ?
C3 O1 N5 O2 178.5(4) . . . . ?
N10 O4 C6 C5 -80.1(4) . . . . ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?

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
? ? ? ? ? ? ? ?

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;



_refine_diff_density_max         0.390
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.086

_shelxl_version_number           ?




_olex2_submission_original_sample_id yv690
_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_qx003
_database_code_depnum_ccdc_archive 'CCDC 2080681'
loop_
_audit_author_name
_audit_author_address
'Joerg Stierstorfer'
;University of Munich (LMU)
Germany
;
_audit_update_record             
;
2021-05-17 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;
_audit_creation_date             2021-02-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;


_chemical_name_systematic        
'trinitrophloroglucinato tetrakis(1-nitratoethyl-5H-tetrazole) copper(II)'
_chemical_name_common            
'trinitrophloroglucinato tetrakis(1-nitratoethyl-5H-tetrazole) copper(II)'
_chemical_compound_source        ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H24 Cu N26 O30'
_chemical_formula_sum            'C24 H24 Cu N26 O30'
_chemical_formula_weight         1220.23

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'


_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0040(7)
_cell_length_b                   10.8642(9)
_cell_length_c                   12.9713(12)
_cell_angle_alpha                87.922(7)
_cell_angle_beta                 69.740(8)
_cell_angle_gamma                67.742(8)
_cell_volume                     1095.07(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    100
_cell_measurement_reflns_used    1009
_cell_measurement_theta_min      2.0590
_cell_measurement_theta_max      24.9250

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.635
_shelx_estimated_absorpt_T_min   0.742
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.40457
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           ?


_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_F_000             619
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?



_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9809
_diffrn_reflns_number            7691
_diffrn_reflns_av_unetI/netI     0.1174
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_sigmaI/netI    0.1323
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.038
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4462
_reflns_number_gt                2743
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 2.1c, Crystal Impact GbR'
_computing_publication_material  'Encifer 1.5.1, CCDC 2014'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details ?

_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4462
_refine_ls_number_parameters     427
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0636
_refine_ls_wR_factor_ref         0.1326
_refine_ls_wR_factor_gt          0.1092
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000


_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3



_diffrn_orient_matrix_UB_11      -0.0049737000
_diffrn_orient_matrix_UB_12      0.0159469000
_diffrn_orient_matrix_UB_13      0.0539588000
_diffrn_orient_matrix_UB_21      -0.0669434000
_diffrn_orient_matrix_UB_22      -0.0234367000
_diffrn_orient_matrix_UB_23      0.0228714000
_diffrn_orient_matrix_UB_31      0.0617647000
_diffrn_orient_matrix_UB_32      -0.0650627000
_diffrn_orient_matrix_UB_33      -0.0020059000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     49.00  97.00   1.00   25.00    --   24.62-178.00 -60.00   48
  2  ω    -31.00  -3.00   1.00   25.00    --   24.62 129.00 -89.01   28
  3  ω     -2.00  95.00   1.00   25.00    --   24.62  19.00   0.00   97
  4  ω     -2.00  96.00   1.00   25.00    --   24.62  19.00  90.00   98
  5  ω     20.00  85.00   1.00   25.00    --   24.62-139.00 173.00   65
  6  ω     72.00  97.00   1.00   25.00    --   24.62-178.00  30.00   25
;



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'
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'


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 0.000000 0.500000 0.500000 0.0219(2) Uani 1 2 d S . P . .
O13 O 0.2411(4) 0.0070(3) 0.7863(3) 0.0256(8) Uani 1 1 d . . . . .
O7 O 0.1773(3) 0.2731(3) 0.4998(2) 0.0231(7) Uani 1 1 d . . . . .
O11 O 0.7373(4) -0.0206(3) 0.7037(3) 0.0306(8) Uani 1 1 d . . . . .
O10 O 0.6989(4) 0.1373(3) 0.5589(3) 0.0283(8) Uani 1 1 d . . . . .
O4 O -0.0534(4) 0.3262(3) 0.0463(2) 0.0307(8) Uani 1 1 d . . . . .
O8 O 0.5066(4) 0.2514(3) 0.3496(2) 0.0305(8) Uani 1 1 d . . . . .
O12 O 0.5302(4) -0.0742(3) 0.8102(3) 0.0317(8) Uani 1 1 d . . . . .
O9 O 0.5586(4) 0.3560(3) 0.4631(3) 0.0348(8) Uani 1 1 d . . . . .
O14 O -0.0607(4) 0.1830(3) 0.7673(3) 0.0396(9) Uani 1 1 d . . . . .
O1 O 0.3915(4) 0.6924(3) 0.0440(3) 0.0481(11) Uani 1 1 d . . . . .
N9 N -0.0846(4) 0.4266(3) 0.4038(3) 0.0214(8) Uani 1 1 d . . . . .
O15 O 0.0010(4) 0.1075(3) 0.5990(3) 0.0441(9) Uani 1 1 d . . . . .
O6 O 0.1752(4) 0.2817(3) -0.1085(3) 0.0485(10) Uani 1 1 d . . . . .
N6 N -0.0843(4) 0.3065(3) 0.2767(3) 0.0216(8) Uani 1 1 d . . . . .
N11 N 0.5068(4) 0.2740(3) 0.4410(3) 0.0236(9) Uani 1 1 d . . . . .
N8 N -0.1865(4) 0.5055(3) 0.3522(3) 0.0244(9) Uani 1 1 d . . . . .
N12 N 0.5847(4) -0.0137(3) 0.7316(3) 0.0251(9) Uani 1 1 d . . . . .
O5 O -0.0656(5) 0.4534(4) -0.0859(3) 0.0529(11) Uani 1 1 d . . . . .
N4 N 0.1863(4) 0.5110(3) 0.3635(3) 0.0237(9) Uani 1 1 d . . . . .
N13 N 0.0398(4) 0.1421(3) 0.6724(3) 0.0259(9) Uani 1 1 d . . . . .
N7 N -0.1874(4) 0.4354(3) 0.2755(3) 0.0248(9) Uani 1 1 d . . . . .
N5 N 0.3338(5) 0.8234(4) 0.0238(3) 0.0337(10) Uani 1 1 d . . . . .
N10 N 0.0259(6) 0.3559(4) -0.0589(3) 0.0379(11) Uani 1 1 d . . . . .
N3 N 0.2288(5) 0.4446(4) 0.2636(3) 0.0361(10) Uani 1 1 d . . . . .
N1 N 0.3853(5) 0.5535(4) 0.2424(4) 0.0428(12) Uani 1 1 d . . . . .
N2 N 0.3507(5) 0.4695(4) 0.1896(3) 0.0429(12) Uani 1 1 d . . . . .
C12 C 0.2150(5) 0.1361(4) 0.6418(3) 0.0185(9) Uani 1 1 d . . . . .
C9 C 0.5433(5) 0.1329(4) 0.5868(3) 0.0197(10) Uani 1 1 d . . . . .
O2 O 0.2386(6) 0.8498(4) -0.0226(4) 0.0825(16) Uani 1 1 d . . . . .
C8 C 0.4420(5) 0.1998(4) 0.5290(3) 0.0189(9) Uani 1 1 d . . . . .
C7 C 0.2692(5) 0.2074(4) 0.5518(3) 0.0179(9) Uani 1 1 d . . . . .
C10 C 0.4813(5) 0.0611(4) 0.6750(4) 0.0202(10) Uani 1 1 d . . . . .
C4 C -0.0246(5) 0.3030(4) 0.3565(4) 0.0234(10) Uani 1 1 d . . . . .
C11 C 0.3079(5) 0.0681(4) 0.7044(3) 0.0205(10) Uani 1 1 d . . . . .
C5 C -0.0532(7) 0.2001(5) 0.1977(4) 0.0298(12) Uani 1 1 d . . . . .
C6 C 0.0537(7) 0.2093(5) 0.0821(5) 0.0329(12) Uani 1 1 d . . . . .
C1 C 0.2852(6) 0.5771(5) 0.3475(4) 0.0340(12) Uani 1 1 d . . . . .
C2B C 0.539(4) 0.567(6) 0.162(4) 0.049(9) Uani 0.39(5) 1 d . . P A 1
H2BA H 0.587375 0.502574 0.095076 0.059 Uiso 0.39(5) 1 calc R U P A 1
H2BB H 0.627865 0.551080 0.194571 0.059 Uiso 0.39(5) 1 calc R U P A 1
C3A C 0.5378(12) 0.6165(11) 0.0631(8) 0.032(2) Uani 0.5 1 d . . P A 2
H3AA H 0.630683 0.647699 0.023904 0.038 Uiso 0.5 1 calc R U P A 2
H3AB H 0.576281 0.521721 0.035447 0.038 Uiso 0.5 1 calc R U P A 2
C3B C 0.4723(14) 0.7114(12) 0.1343(11) 0.049(3) Uani 0.5 1 d . . P A 1
H3BA H 0.566664 0.742950 0.101677 0.059 Uiso 0.5 1 calc R U P A 1
H3BB H 0.383425 0.773384 0.199953 0.059 Uiso 0.5 1 calc R U P A 1
H5A H -0.155(6) 0.202(4) 0.196(4) 0.033(14) Uiso 1 1 d . . . . .
H6A H 0.086(6) 0.127(5) 0.032(4) 0.052(16) Uiso 1 1 d . . . . .
H13 H 0.302(6) -0.036(4) 0.819(4) 0.026(14) Uiso 1 1 d . . . . .
H6B H 0.136(6) 0.227(4) 0.085(4) 0.042(16) Uiso 1 1 d . . . . .
H5B H 0.008(6) 0.117(4) 0.221(4) 0.038(14) Uiso 1 1 d . . . . .
H1 H 0.291(6) 0.637(4) 0.400(4) 0.034(14) Uiso 1 1 d . . . . .
H10 H 0.741(6) 0.084(4) 0.605(4) 0.037(15) Uiso 1 1 d . . . . .
H4 H 0.049(5) 0.222(4) 0.377(3) 0.020(11) Uiso 1 1 d . . . . .
C2A C 0.499(3) 0.630(3) 0.1879(14) 0.036(4) Uani 0.61(5) 1 d . . P A 2
H2AA H 0.607309 0.592204 0.202819 0.043 Uiso 0.61(5) 1 calc R U P A 2
H2AB H 0.438900 0.725231 0.218242 0.043 Uiso 0.61(5) 1 calc R U P A 2
O3B O 0.4169(13) 0.8727(13) 0.0559(11) 0.046(3) Uani 0.5 1 d . . P B 2
O3A O 0.3377(13) 0.9208(12) 0.0585(12) 0.048(3) Uani 0.5 1 d . . P B 1


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O7 2.375(2) . ?
Cu1 O7 2.375(2) 2_566 ?
Cu1 N9 1.991(4) 2_566 ?
Cu1 N9 1.991(4) . ?
Cu1 N4 2.011(4) 2_566 ?
Cu1 N4 2.011(4) . ?
O13 C11 1.319(5) . ?
O13 H13 0.80(4) . ?
O7 C7 1.247(5) . ?
O11 N12 1.266(4) . ?
O10 C9 1.340(5) . ?
O10 H10 0.89(4) . ?
O4 N10 1.394(5) . ?
O4 C6 1.448(6) . ?
O8 N11 1.220(4) . ?
O12 N12 1.250(4) . ?
O9 N11 1.232(5) . ?
O14 N13 1.223(4) . ?
O1 N5 1.368(5) . ?
O1 C3A 1.365(9) . ?
O1 C3B 1.633(13) . ?
N9 N8 1.347(5) . ?
N9 C4 1.324(5) . ?
O15 N13 1.235(5) . ?
O6 N10 1.220(5) . ?
N6 N7 1.359(4) . ?
N6 C4 1.314(6) . ?
N6 C5 1.451(6) . ?
N11 C8 1.456(5) . ?
N8 N7 1.279(5) . ?
N12 C10 1.387(5) . ?
O5 N10 1.198(5) . ?
N4 N3 1.364(5) . ?
N4 C1 1.303(6) . ?
N13 C12 1.464(5) . ?
N5 O2 1.157(5) . ?
N5 O3B 1.247(15) . ?
N5 O3A 1.182(15) . ?
N3 N2 1.295(5) . ?
N1 N2 1.344(6) . ?
N1 C1 1.317(6) . ?
N1 C2B 1.47(3) . ?
N1 C2A 1.527(18) . ?
C12 C7 1.424(6) . ?
C12 C11 1.366(5) . ?
C9 C8 1.362(5) . ?
C9 C10 1.432(6) . ?
C8 C7 1.450(5) . ?
C10 C11 1.445(6) . ?
C4 H4 0.97(4) . ?
C5 C6 1.499(7) . ?
C5 H5A 0.92(5) . ?
C5 H5B 0.96(4) . ?
C6 H6A 1.01(5) . ?
C6 H6B 0.85(5) . ?
C1 H1 0.98(4) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B C3B 1.53(5) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C2A 1.53(2) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Cu1 O7 180.0 2_566 . ?
N9 Cu1 O7 85.08(12) . . ?
N9 Cu1 O7 85.08(12) 2_566 2_566 ?
N9 Cu1 O7 94.92(12) 2_566 . ?
N9 Cu1 O7 94.92(12) . 2_566 ?
N9 Cu1 N9 180.00(16) 2_566 . ?
N9 Cu1 N4 91.17(14) . 2_566 ?
N9 Cu1 N4 91.17(14) 2_566 . ?
N9 Cu1 N4 88.83(14) 2_566 2_566 ?
N9 Cu1 N4 88.83(14) . . ?
N4 Cu1 O7 90.87(11) 2_566 . ?
N4 Cu1 O7 89.13(11) 2_566 2_566 ?
N4 Cu1 O7 90.87(11) . 2_566 ?
N4 Cu1 O7 89.13(11) . . ?
N4 Cu1 N4 180.0(2) 2_566 . ?
C11 O13 H13 117(3) . . ?
C7 O7 Cu1 137.6(3) . . ?
C9 O10 H10 102(3) . . ?
N10 O4 C6 115.0(3) . . ?
N5 O1 C3B 96.6(5) . . ?
C3A O1 N5 129.7(6) . . ?
N8 N9 Cu1 122.3(3) . . ?
C4 N9 Cu1 129.0(3) . . ?
C4 N9 N8 106.7(4) . . ?
N7 N6 C5 121.5(4) . . ?
C4 N6 N7 108.0(3) . . ?
C4 N6 C5 130.5(4) . . ?
O8 N11 O9 123.8(4) . . ?
O8 N11 C8 118.1(4) . . ?
O9 N11 C8 118.2(4) . . ?
N7 N8 N9 109.9(3) . . ?
O11 N12 C10 119.6(4) . . ?
O12 N12 O11 119.1(3) . . ?
O12 N12 C10 121.3(4) . . ?
N3 N4 Cu1 122.2(3) . . ?
C1 N4 Cu1 131.4(3) . . ?
C1 N4 N3 106.4(4) . . ?
O14 N13 O15 123.6(4) . . ?
O14 N13 C12 119.1(4) . . ?
O15 N13 C12 117.3(4) . . ?
N8 N7 N6 107.1(3) . . ?
O2 N5 O1 114.0(5) . . ?
O2 N5 O3B 140.8(7) . . ?
O2 N5 O3A 111.3(7) . . ?
O3B N5 O1 104.8(7) . . ?
O3A N5 O1 133.4(8) . . ?
O6 N10 O4 116.6(4) . . ?
O5 N10 O4 113.5(4) . . ?
O5 N10 O6 130.0(5) . . ?
N2 N3 N4 109.9(4) . . ?
N2 N1 C2B 105(3) . . ?
N2 N1 C2A 125.9(8) . . ?
C1 N1 N2 109.5(5) . . ?
C1 N1 C2B 144(3) . . ?
C1 N1 C2A 123.8(9) . . ?
N3 N2 N1 105.8(4) . . ?
C7 C12 N13 116.2(4) . . ?
C11 C12 N13 117.4(4) . . ?
C11 C12 C7 126.3(4) . . ?
O10 C9 C8 118.2(4) . . ?
O10 C9 C10 122.2(4) . . ?
C8 C9 C10 119.6(4) . . ?
C9 C8 N11 118.6(4) . . ?
C9 C8 C7 124.4(4) . . ?
C7 C8 N11 116.9(4) . . ?
O7 C7 C12 124.2(4) . . ?
O7 C7 C8 123.0(4) . . ?
C12 C7 C8 112.7(4) . . ?
N12 C10 C9 121.0(4) . . ?
N12 C10 C11 120.3(4) . . ?
C9 C10 C11 118.7(4) . . ?
N9 C4 H4 127(2) . . ?
N6 C4 N9 108.3(4) . . ?
N6 C4 H4 125(2) . . ?
O13 C11 C12 119.9(4) . . ?
O13 C11 C10 122.0(4) . . ?
C12 C11 C10 118.1(4) . . ?
N6 C5 C6 113.1(4) . . ?
N6 C5 H5A 111(3) . . ?
N6 C5 H5B 107(3) . . ?
C6 C5 H5A 107(3) . . ?
C6 C5 H5B 108(3) . . ?
H5A C5 H5B 110(4) . . ?
O4 C6 C5 106.0(4) . . ?
O4 C6 H6A 110(3) . . ?
O4 C6 H6B 106(3) . . ?
C5 C6 H6A 110(3) . . ?
C5 C6 H6B 108(4) . . ?
H6A C6 H6B 116(4) . . ?
N4 C1 N1 108.4(5) . . ?
N4 C1 H1 130(3) . . ?
N1 C1 H1 122(3) . . ?
N1 C2B H2BA 110.9 . . ?
N1 C2B H2BB 110.9 . . ?
N1 C2B C3B 104(3) . . ?
H2BA C2B H2BB 109.0 . . ?
C3B C2B H2BA 110.9 . . ?
C3B C2B H2BB 110.9 . . ?
O1 C3A H3AA 110.0 . . ?
O1 C3A H3AB 110.0 . . ?
O1 C3A C2A 108.5(12) . . ?
H3AA C3A H3AB 108.4 . . ?
C2A C3A H3AA 110.0 . . ?
C2A C3A H3AB 110.0 . . ?
O1 C3B H3BA 111.9 . . ?
O1 C3B H3BB 111.9 . . ?
C2B C3B O1 99(2) . . ?
C2B C3B H3BA 111.9 . . ?
C2B C3B H3BB 111.9 . . ?
H3BA C3B H3BB 109.6 . . ?
N1 C2A C3A 108.3(12) . . ?
N1 C2A H2AA 110.0 . . ?
N1 C2A H2AB 110.0 . . ?
C3A C2A H2AA 110.0 . . ?
C3A C2A H2AB 110.0 . . ?
H2AA C2A H2AB 108.4 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O7 C7 C12 97.7(5) . . . . ?
Cu1 O7 C7 C8 -80.0(5) . . . . ?
Cu1 N9 N8 N7 163.8(3) . . . . ?
Cu1 N9 C4 N6 -162.1(3) . . . . ?
Cu1 N4 N3 N2 179.3(3) . . . . ?
Cu1 N4 C1 N1 -178.8(3) . . . . ?
O11 N12 C10 C9 -1.3(6) . . . . ?
O11 N12 C10 C11 178.9(4) . . . . ?
O10 C9 C8 N11 -0.9(6) . . . . ?
O10 C9 C8 C7 -178.1(4) . . . . ?
O10 C9 C10 N12 -3.6(6) . . . . ?
O10 C9 C10 C11 176.2(4) . . . . ?
O8 N11 C8 C9 127.0(4) . . . . ?
O8 N11 C8 C7 -55.6(5) . . . . ?
O12 N12 C10 C9 178.3(4) . . . . ?
O12 N12 C10 C11 -1.4(6) . . . . ?
O9 N11 C8 C9 -53.1(5) . . . . ?
O9 N11 C8 C7 124.3(4) . . . . ?
O14 N13 C12 C7 -123.5(4) . . . . ?
O14 N13 C12 C11 53.7(5) . . . . ?
O1 C3A C2A N1 71.9(19) . . . . ?
N9 N8 N7 N6 0.3(4) . . . . ?
O15 N13 C12 C7 55.0(5) . . . . ?
O15 N13 C12 C11 -127.7(4) . . . . ?
N6 C5 C6 O4 -69.2(5) . . . . ?
N11 C8 C7 O7 0.3(6) . . . . ?
N11 C8 C7 C12 -177.7(3) . . . . ?
N8 N9 C4 N6 1.5(5) . . . . ?
N12 C10 C11 O13 1.4(6) . . . . ?
N12 C10 C11 C12 -176.0(4) . . . . ?
N4 N3 N2 N1 -0.6(5) . . . . ?
N13 C12 C7 O7 0.3(6) . . . . ?
N13 C12 C7 C8 178.2(3) . . . . ?
N13 C12 C11 O13 2.5(6) . . . . ?
N13 C12 C11 C10 179.9(4) . . . . ?
N7 N6 C4 N9 -1.3(5) . . . . ?
N7 N6 C5 C6 69.4(5) . . . . ?
N5 O1 C3A C2A 90.2(12) . . . . ?
N5 O1 C3B C2B 179.4(14) . . . . ?
N10 O4 C6 C5 177.4(4) . . . . ?
N3 N4 C1 N1 0.0(5) . . . . ?
N1 C2B C3B O1 -81(3) . . . . ?
N2 N1 C1 N4 -0.3(5) . . . . ?
N2 N1 C2B C3B 111(3) . . . . ?
N2 N1 C2A C3A 11(2) . . . . ?
C9 C8 C7 O7 177.5(4) . . . . ?
C9 C8 C7 C12 -0.4(6) . . . . ?
C9 C10 C11 O13 -178.4(4) . . . . ?
C9 C10 C11 C12 4.2(6) . . . . ?
C8 C9 C10 N12 176.6(4) . . . . ?
C8 C9 C10 C11 -3.6(6) . . . . ?
C7 C12 C11 O13 179.4(4) . . . . ?
C7 C12 C11 C10 -3.2(6) . . . . ?
C10 C9 C8 N11 179.0(3) . . . . ?
C10 C9 C8 C7 1.8(6) . . . . ?
C4 N9 N8 N7 -1.2(5) . . . . ?
C4 N6 N7 N8 0.6(4) . . . . ?
C4 N6 C5 C6 -109.5(5) . . . . ?
C11 C12 C7 O7 -176.7(4) . . . . ?
C11 C12 C7 C8 1.2(6) . . . . ?
C5 N6 N7 N8 -178.5(4) . . . . ?
C5 N6 C4 N9 177.6(4) . . . . ?
C6 O4 N10 O6 -0.3(6) . . . . ?
C6 O4 N10 O5 -179.6(4) . . . . ?
C1 N4 N3 N2 0.4(5) . . . . ?
C1 N1 N2 N3 0.5(5) . . . . ?
C1 N1 C2B C3B -82(2) . . . . ?
C1 N1 C2A C3A -157.8(11) . . . . ?
C2B N1 N2 N3 172.5(15) . . . . ?
C2B N1 C1 N4 -167(3) . . . . ?
C3A O1 N5 O2 156.8(7) . . . . ?
C3A O1 N5 O3B -17.8(10) . . . . ?
C3B O1 N5 O2 -165.8(6) . . . . ?
C3B O1 N5 O3A -0.2(10) . . . . ?
C2A N1 N2 N3 -169.6(14) . . . . ?
C2A N1 C1 N4 170.1(13) . . . . ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?

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
O13 H13 O12 0.80(4) 1.90(5) 2.540(4) 136(4) .
_geom_special_details            
;
All esds (except the esd in the dihedral
are estimated using the full covariance matrix.  The cell
into account individually in the estimation of esds in
and torsion angles; correlations between esds in cell parameters
used when they are defined by crystal symmetry. 
;


_refine_diff_density_max         0.650
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.091

_shelxl_version_number           ?




_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.754
_oxdiff_exptl_absorpt_empirical_full_min 0.699

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_px372
_database_code_depnum_ccdc_archive 'CCDC 2080668'
loop_
_audit_author_name
_audit_author_address
'Joerg Stierstorfer'
;University of Munich (LMU)
Germany
;
_audit_update_record             
;
2021-05-17 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;
_audit_creation_date             2020-10-17
_audit_creation_method           SHELXL-2018/3


_chemical_name_systematic        
;
trinitrophloroglucinato tetrakis(2-nitratoethyl-5H-tetrazole) copper(II) 
di(2-nitratoethyl-5H-tetrazole)
;
_chemical_name_common            
;          
trinitrophloroglucinato tetrakis(2-nitratoethyl-5H-tetrazole) copper(II) 
di(2-nitratoethyl-5H-tetrazole)
;
_chemical_compound_source        ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H34 Cu N36 O36'
_chemical_formula_weight         1538.47

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'


_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4568(6)
_cell_length_b                   11.2204(8)
_cell_length_c                   16.7588(10)
_cell_angle_alpha                101.080(5)
_cell_angle_beta                 103.168(5)
_cell_angle_gamma                107.579(6)
_cell_volume                     1416.55(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    2541
_cell_measurement_theta_min      2.0580
_cell_measurement_theta_max      25.0820

_exptl_crystal_description       platelet
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.382
_exptl_crystal_size_mid          0.304
_exptl_crystal_size_min          0.058
_exptl_absorpt_coefficient_mu    0.524
_shelx_estimated_absorpt_T_min   0.825
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95373
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           ?


_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_F_000             783
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?



_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9809
_diffrn_reflns_number            21342
_diffrn_reflns_av_unetI/netI     0.1001
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_av_sigmaI/netI    0.2028
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.984
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5794
_reflns_number_gt                3757
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Diamond 2.1c, Crystal Impact GbR'
_computing_publication_material  'Microsoft Word 2016'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0299P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details ?

_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5794
_refine_ls_number_parameters     468
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1184
_refine_ls_wR_factor_gt          0.0963
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000



_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s.
planes) are estimated using the full covariance matrix.  The
cell esds are taken into account individually in the estimation
of esds in distances, angles and torsion angles; correlations
between esds in cell parameters are only used when they are
defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving
l.s. planes
;



_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3



_diffrn_orient_matrix_UB_11      -0.0886967000
_diffrn_orient_matrix_UB_12      -0.0064128000
_diffrn_orient_matrix_UB_13      -0.0083472000
_diffrn_orient_matrix_UB_21      -0.0225163000
_diffrn_orient_matrix_UB_22      -0.0512915000
_diffrn_orient_matrix_UB_23      -0.0375264000
_diffrn_orient_matrix_UB_31      -0.0127989000
_diffrn_orient_matrix_UB_32      -0.0458565000
_diffrn_orient_matrix_UB_33      0.0239511000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  44.00   1.00    5.00    --  -28.70  38.00 -90.00   58
  2  ω    -55.00 -27.00   1.00    5.00    --  -28.70  38.00 -90.00   28
  3  ω    -59.00  36.00   1.00    5.00    --  -28.70  77.00  60.00   95
  4  ω    -57.00  38.00   1.00    5.00    --  -28.70  78.00 140.00   95
  5  ω      6.00 100.00   1.00    5.00    --   29.64  57.00-150.00   94
  6  ω      6.00  99.00   1.00    5.00    --   29.64  57.00  30.00   93
  7  ω      6.00  97.00   1.00    5.00    --   29.64  57.00 -60.00   91
  8  ω    -40.00  44.00   1.00    5.00    --   29.64 -57.00 -30.00   84
  9  ω    -32.00  -3.00   1.00    5.00    --   29.64 128.00 -26.97   29
 10  ω      6.00  99.00   1.00    5.00    --   29.64  57.00 120.00   93
 11  ω    -31.00  -2.00   1.00    5.00    --   29.64 126.00-127.22   29
 12  ω    -14.00  74.00   1.00    5.00    --   29.64 -99.00 -90.00   88
;



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'
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'


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
Cu4 Cu 0.500000 0.500000 0.500000 0.01758(17) Uani 1 2 d S . P . .
O4 O 0.4852(3) 0.9544(2) 0.32791(14) 0.0214(6) Uani 1 1 d . . . . .
H4 H 0.533256 1.025908 0.319143 0.032 Uiso 1 1 calc R U . . .
O5 O 0.7194(3) 1.1797(2) 0.36650(15) 0.0247(6) Uani 1 1 d . . . . .
O9 O 0.7497(3) 0.8939(2) 0.68806(14) 0.0211(6) Uani 1 1 d . . . . .
O1 O 0.5296(3) 0.7173(2) 0.52616(14) 0.0187(6) Uani 1 1 d . . . . .
O8 O 0.9980(3) 0.9349(2) 0.66279(15) 0.0236(6) Uani 1 1 d . . . . .
O7 O 0.9901(3) 1.1168(2) 0.57902(15) 0.0208(6) Uani 1 1 d . . . . .
H7 H 1.018863 1.177063 0.556186 0.031 Uiso 1 1 calc R U . . .
O10 O 0.1881(3) 0.2078(2) 0.81162(15) 0.0242(6) Uani 1 1 d . . . . .
O6 O 0.9523(3) 1.2468(2) 0.47564(15) 0.0229(6) Uani 1 1 d . . . . .
O13 O 0.1226(3) 0.3758(2) 0.17561(15) 0.0254(6) Uani 1 1 d . . . . .
O12 O 0.3264(3) 0.0664(2) 0.79870(16) 0.0271(6) Uani 1 1 d . . . . .
N8 N 0.3123(4) 0.4516(3) 0.70016(17) 0.0173(7) Uani 1 1 d . . . . .
N15 N 0.2526(3) 0.4521(3) 0.42903(17) 0.0159(6) Uani 1 1 d . . . . .
N6 N 0.8409(4) 0.9164(3) 0.64093(17) 0.0175(7) Uani 1 1 d . . . . .
O15 O 0.3099(4) 0.4654(3) 0.11515(17) 0.0397(8) Uani 1 1 d . . . . .
O2 O 0.2216(3) 0.7414(3) 0.37966(18) 0.0365(7) Uani 1 1 d . . . . .
N5 N 0.8058(4) 1.1603(3) 0.43131(18) 0.0197(7) Uani 1 1 d . . . . .
N4 N 0.3573(4) 0.7372(3) 0.36882(18) 0.0180(7) Uani 1 1 d . . . . .
O11 O 0.1527(4) 0.0571(3) 0.87693(17) 0.0356(7) Uani 1 1 d . . . . .
N12 N -0.0067(4) 0.4592(3) 0.37407(18) 0.0209(7) Uani 1 1 d . . . . .
N13 N 0.0296(4) 0.3716(3) 0.32355(18) 0.0181(7) Uani 1 1 d . . . . .
N7 N 0.4065(4) 0.5774(3) 0.73705(18) 0.0193(7) Uani 1 1 d . . . . .
O3 O 0.3644(3) 0.6523(3) 0.31396(17) 0.0397(8) Uani 1 1 d . . . . .
O14 O 0.2016(4) 0.2533(3) 0.08256(18) 0.0432(8) Uani 1 1 d . . . . .
N14 N 0.1828(4) 0.3641(3) 0.35361(18) 0.0190(7) Uani 1 1 d . . . . .
O18 O 0.4461(4) 1.0920(3) 0.19169(18) 0.0411(8) Uani 1 1 d . . . . .
N10 N 0.4186(3) 0.5093(3) 0.60607(17) 0.0179(7) Uani 1 1 d . . . . .
N11 N 0.2276(4) 0.1010(3) 0.8304(2) 0.0251(7) Uani 1 1 d . . . . .
N9 N 0.3143(4) 0.4070(3) 0.62226(18) 0.0198(7) Uani 1 1 d . . . . .
N16 N 0.2167(4) 0.3614(4) 0.1190(2) 0.0300(8) Uani 1 1 d . . . . .
O16 O 0.2986(4) 0.9646(3) 0.05821(19) 0.0489(8) Uani 1 1 d . . . . .
N18 N 0.2695(4) 0.7031(3) 0.05031(19) 0.0298(8) Uani 1 1 d . . . . .
C6 C 0.7584(4) 0.9221(3) 0.5562(2) 0.0150(7) Uani 1 1 d . . . . .
N20 N 0.2233(5) 0.5793(3) -0.0705(2) 0.0356(9) Uani 1 1 d . . . . .
O17 O 0.5421(5) 1.1239(3) 0.0861(2) 0.0614(10) Uani 1 1 d . . . . .
N19 N 0.1459(4) 0.6312(3) -0.0211(2) 0.0344(8) Uani 1 1 d . . . . .
C5 C 0.8350(4) 1.0294(3) 0.5311(2) 0.0161(8) Uani 1 1 d . . . . .
N17 N 0.4266(4) 0.7032(3) 0.0513(2) 0.0317(8) Uani 1 1 d . . . . .
C4 C 0.7419(4) 1.0471(3) 0.4539(2) 0.0164(8) Uani 1 1 d . . . . .
N21 N 0.4403(5) 1.0695(4) 0.1181(2) 0.0400(9) Uani 1 1 d . . . . .
C1 C 0.5977(4) 0.8181(3) 0.5053(2) 0.0167(8) Uani 1 1 d . . . . .
C3 C 0.5807(4) 0.9481(3) 0.4010(2) 0.0177(8) Uani 1 1 d . . . . .
C10 C 0.1374(4) 0.5080(3) 0.4401(2) 0.0192(8) Uani 1 1 d . . . . .
H10 H 0.156425 0.574908 0.489447 0.023 Uiso 1 1 calc R U . . .
C9 C 0.2865(4) 0.2680(3) 0.7601(2) 0.0202(8) Uani 1 1 d . . . . .
H9A H 0.269589 0.203673 0.706489 0.024 Uiso 1 1 calc R U . . .
H9B H 0.412374 0.308870 0.791897 0.024 Uiso 1 1 calc R U . . .
C7 C 0.4702(4) 0.6104(4) 0.6762(2) 0.0196(8) Uani 1 1 d . . . . .
H7A H 0.544236 0.696048 0.681363 0.023 Uiso 1 1 calc R U . . .
C2 C 0.5205(4) 0.8388(3) 0.4264(2) 0.0152(7) Uani 1 1 d . . . . .
C11 C -0.0902(4) 0.2889(4) 0.2386(2) 0.0205(8) Uani 1 1 d . . . . .
H11A H -0.161152 0.336215 0.213641 0.025 Uiso 1 1 calc R U . . .
H11B H -0.170222 0.208626 0.244772 0.025 Uiso 1 1 calc R U . . .
C8 C 0.2099(4) 0.3696(3) 0.7424(2) 0.0203(8) Uani 1 1 d . . . . .
H8A H 0.087550 0.326155 0.705393 0.024 Uiso 1 1 calc R U . . .
H8B H 0.211142 0.424088 0.796716 0.024 Uiso 1 1 calc R U . . .
C12 C 0.0085(5) 0.2531(3) 0.1797(2) 0.0219(8) Uani 1 1 d . . . . .
H12A H 0.076938 0.202726 0.202488 0.026 Uiso 1 1 calc R U . . .
H12B H -0.072346 0.200278 0.122327 0.026 Uiso 1 1 calc R U . . .
C13 C 0.3919(5) 0.6251(4) -0.0250(3) 0.0339(10) Uani 1 1 d . . . . .
H13 H 0.478167 0.603446 -0.045784 0.041 Uiso 1 1 calc R U . . .
C14 C 0.2369(6) 0.7810(5) 0.1219(3) 0.0439(12) Uani 1 1 d . . . . .
H14A H 0.344051 0.819645 0.171400 0.053 Uiso 1 1 calc R U . . .
H14B H 0.144221 0.723774 0.139088 0.053 Uiso 1 1 calc R U . . .
C15 C 0.1821(6) 0.8882(5) 0.0970(3) 0.0505(13) Uani 1 1 d . . . . .
H15A H 0.062824 0.849244 0.056169 0.061 Uiso 1 1 calc R U . . .
H15B H 0.178762 0.946751 0.148417 0.061 Uiso 1 1 calc R U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu4 N15 2.005(3) . ?
Cu4 N15 2.005(3) 2_666 ?
Cu4 N10 2.043(3) . ?
Cu4 N10 2.043(3) 2_666 ?
Cu4 O1 2.318(2) . ?
Cu4 O1 2.318(2) 2_666 ?
O4 C3 1.332(4) . ?
O4 H4 0.8400 . ?
O5 N5 1.260(3) . ?
O9 N6 1.232(3) . ?
O1 C1 1.258(4) . ?
O8 N6 1.235(3) . ?
O7 C5 1.329(4) . ?
O7 H7 0.8400 . ?
O10 N11 1.410(4) . ?
O10 C9 1.450(4) . ?
O6 N5 1.267(3) . ?
O13 N16 1.387(4) . ?
O13 C12 1.447(4) . ?
O12 N11 1.205(4) . ?
N8 N9 1.311(4) . ?
N8 N7 1.331(4) . ?
N8 C8 1.465(4) . ?
N15 N14 1.322(4) . ?
N15 C10 1.335(4) . ?
N6 C6 1.456(4) . ?
O15 N16 1.218(4) . ?
O2 N4 1.215(4) . ?
N5 C4 1.382(4) . ?
N4 O3 1.217(4) . ?
N4 C2 1.468(4) . ?
O11 N11 1.198(3) . ?
N12 C10 1.326(4) . ?
N12 N13 1.326(4) . ?
N13 N14 1.312(4) . ?
N13 C11 1.477(4) . ?
N7 C7 1.319(4) . ?
O14 N16 1.203(4) . ?
O18 N21 1.197(4) . ?
N10 N9 1.336(4) . ?
N10 C7 1.348(4) . ?
O16 N21 1.405(5) . ?
O16 C15 1.457(5) . ?
N18 N19 1.314(4) . ?
N18 N17 1.325(4) . ?
N18 C14 1.474(5) . ?
C6 C5 1.376(4) . ?
C6 C1 1.438(5) . ?
N20 N19 1.322(4) . ?
N20 C13 1.338(5) . ?
O17 N21 1.192(4) . ?
C5 C4 1.436(4) . ?
N17 C13 1.316(5) . ?
C4 C3 1.427(5) . ?
C1 C2 1.429(4) . ?
C3 C2 1.366(4) . ?
C10 H10 0.9500 . ?
C9 C8 1.514(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C7 H7A 0.9500 . ?
C11 C12 1.503(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13 0.9500 . ?
C14 C15 1.509(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N15 Cu4 N15 180.0 . 2_666 ?
N15 Cu4 N10 88.72(11) . . ?
N15 Cu4 N10 91.28(11) 2_666 . ?
N15 Cu4 N10 91.28(11) . 2_666 ?
N15 Cu4 N10 88.72(11) 2_666 2_666 ?
N10 Cu4 N10 180.0 . 2_666 ?
N15 Cu4 O1 88.71(10) . . ?
N15 Cu4 O1 91.29(10) 2_666 . ?
N10 Cu4 O1 84.12(10) . . ?
N10 Cu4 O1 95.88(10) 2_666 . ?
N15 Cu4 O1 91.29(10) . 2_666 ?
N15 Cu4 O1 88.71(10) 2_666 2_666 ?
N10 Cu4 O1 95.88(10) . 2_666 ?
N10 Cu4 O1 84.12(10) 2_666 2_666 ?
O1 Cu4 O1 180.0 . 2_666 ?
C3 O4 H4 109.5 . . ?
C1 O1 Cu4 141.1(2) . . ?
C5 O7 H7 109.5 . . ?
N11 O10 C9 113.2(2) . . ?
N16 O13 C12 113.4(3) . . ?
N9 N8 N7 115.0(3) . . ?
N9 N8 C8 122.4(3) . . ?
N7 N8 C8 122.6(3) . . ?
N14 N15 C10 107.2(3) . . ?
N14 N15 Cu4 122.7(2) . . ?
C10 N15 Cu4 129.6(2) . . ?
O9 N6 O8 122.9(3) . . ?
O9 N6 C6 118.0(3) . . ?
O8 N6 C6 119.1(3) . . ?
O5 N5 O6 118.6(3) . . ?
O5 N5 C4 120.7(3) . . ?
O6 N5 C4 120.6(3) . . ?
O2 N4 O3 123.4(3) . . ?
O2 N4 C2 117.8(3) . . ?
O3 N4 C2 118.8(3) . . ?
C10 N12 N13 100.9(3) . . ?
N14 N13 N12 115.2(3) . . ?
N14 N13 C11 121.5(3) . . ?
N12 N13 C11 123.3(3) . . ?
C7 N7 N8 101.3(3) . . ?
N13 N14 N15 104.4(3) . . ?
N9 N10 C7 106.3(3) . . ?
N9 N10 Cu4 124.5(2) . . ?
C7 N10 Cu4 128.9(2) . . ?
O11 N11 O12 129.6(3) . . ?
O11 N11 O10 112.3(3) . . ?
O12 N11 O10 118.1(3) . . ?
N8 N9 N10 104.8(3) . . ?
O14 N16 O15 128.6(4) . . ?
O14 N16 O13 118.8(3) . . ?
O15 N16 O13 112.7(3) . . ?
N21 O16 C15 113.3(3) . . ?
N19 N18 N17 114.3(3) . . ?
N19 N18 C14 122.7(3) . . ?
N17 N18 C14 123.0(3) . . ?
C5 C6 C1 124.0(3) . . ?
C5 C6 N6 118.0(3) . . ?
C1 C6 N6 118.0(3) . . ?
N19 N20 C13 105.5(3) . . ?
N18 N19 N20 105.7(3) . . ?
O7 C5 C6 120.3(3) . . ?
O7 C5 C4 120.9(3) . . ?
C6 C5 C4 118.8(3) . . ?
C13 N17 N18 100.9(3) . . ?
N5 C4 C3 119.8(3) . . ?
N5 C4 C5 120.5(3) . . ?
C3 C4 C5 119.7(3) . . ?
O17 N21 O18 128.8(4) . . ?
O17 N21 O16 112.5(4) . . ?
O18 N21 O16 118.8(4) . . ?
O1 C1 C2 122.1(3) . . ?
O1 C1 C6 124.6(3) . . ?
C2 C1 C6 113.3(3) . . ?
O4 C3 C2 117.7(3) . . ?
O4 C3 C4 124.4(3) . . ?
C2 C3 C4 118.0(3) . . ?
N12 C10 N15 112.2(3) . . ?
N12 C10 H10 123.9 . . ?
N15 C10 H10 123.9 . . ?
O10 C9 C8 102.9(3) . . ?
O10 C9 H9A 111.2 . . ?
C8 C9 H9A 111.2 . . ?
O10 C9 H9B 111.2 . . ?
C8 C9 H9B 111.2 . . ?
H9A C9 H9B 109.1 . . ?
N7 C7 N10 112.5(3) . . ?
N7 C7 H7A 123.7 . . ?
N10 C7 H7A 123.7 . . ?
C3 C2 C1 125.8(3) . . ?
C3 C2 N4 116.3(3) . . ?
C1 C2 N4 117.8(3) . . ?
N13 C11 C12 111.1(3) . . ?
N13 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
N13 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
N8 C8 C9 109.6(3) . . ?
N8 C8 H8A 109.8 . . ?
C9 C8 H8A 109.8 . . ?
N8 C8 H8B 109.8 . . ?
C9 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
O13 C12 C11 105.3(3) . . ?
O13 C12 H12A 110.7 . . ?
C11 C12 H12A 110.7 . . ?
O13 C12 H12B 110.7 . . ?
C11 C12 H12B 110.7 . . ?
H12A C12 H12B 108.8 . . ?
N17 C13 N20 113.4(4) . . ?
N17 C13 H13 123.3 . . ?
N20 C13 H13 123.3 . . ?
N18 C14 C15 110.9(3) . . ?
N18 C14 H14A 109.5 . . ?
C15 C14 H14A 109.5 . . ?
N18 C14 H14B 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.0 . . ?
O16 C15 C14 112.8(4) . . ?
O16 C15 H15A 109.0 . . ?
C14 C15 H15A 109.0 . . ?
O16 C15 H15B 109.0 . . ?
C14 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 N12 N13 N14 -0.1(4) . . . . ?
C10 N12 N13 C11 -179.0(3) . . . . ?
N9 N8 N7 C7 -0.2(4) . . . . ?
C8 N8 N7 C7 -178.6(3) . . . . ?
N12 N13 N14 N15 0.2(4) . . . . ?
C11 N13 N14 N15 179.1(3) . . . . ?
C10 N15 N14 N13 -0.2(3) . . . . ?
Cu4 N15 N14 N13 -172.75(19) . . . . ?
C9 O10 N11 O11 176.0(3) . . . . ?
C9 O10 N11 O12 -4.6(4) . . . . ?
N7 N8 N9 N10 0.8(4) . . . . ?
C8 N8 N9 N10 179.3(3) . . . . ?
C7 N10 N9 N8 -1.1(3) . . . . ?
Cu4 N10 N9 N8 172.4(2) . . . . ?
C12 O13 N16 O14 -2.9(4) . . . . ?
C12 O13 N16 O15 178.8(3) . . . . ?
O9 N6 C6 C5 128.7(3) . . . . ?
O8 N6 C6 C5 -50.9(4) . . . . ?
O9 N6 C6 C1 -48.6(4) . . . . ?
O8 N6 C6 C1 131.8(3) . . . . ?
N17 N18 N19 N20 0.5(4) . . . . ?
C14 N18 N19 N20 178.3(3) . . . . ?
C13 N20 N19 N18 -0.5(4) . . . . ?
C1 C6 C5 O7 -175.1(3) . . . . ?
N6 C6 C5 O7 7.8(5) . . . . ?
C1 C6 C5 C4 6.9(5) . . . . ?
N6 C6 C5 C4 -170.1(3) . . . . ?
N19 N18 N17 C13 -0.3(4) . . . . ?
C14 N18 N17 C13 -178.0(4) . . . . ?
O5 N5 C4 C3 3.3(5) . . . . ?
O6 N5 C4 C3 -177.0(3) . . . . ?
O5 N5 C4 C5 -175.6(3) . . . . ?
O6 N5 C4 C5 4.1(5) . . . . ?
O7 C5 C4 N5 -4.9(5) . . . . ?
C6 C5 C4 N5 173.1(3) . . . . ?
O7 C5 C4 C3 176.2(3) . . . . ?
C6 C5 C4 C3 -5.8(5) . . . . ?
C15 O16 N21 O17 173.9(4) . . . . ?
C15 O16 N21 O18 -5.3(5) . . . . ?
Cu4 O1 C1 C2 78.8(4) . . . . ?
Cu4 O1 C1 C6 -100.6(4) . . . . ?
C5 C6 C1 O1 177.3(3) . . . . ?
N6 C6 C1 O1 -5.6(5) . . . . ?
C5 C6 C1 C2 -2.1(5) . . . . ?
N6 C6 C1 C2 175.0(3) . . . . ?
N5 C4 C3 O4 1.8(5) . . . . ?
C5 C4 C3 O4 -179.3(3) . . . . ?
N5 C4 C3 C2 -178.8(3) . . . . ?
C5 C4 C3 C2 0.1(5) . . . . ?
N13 N12 C10 N15 0.0(4) . . . . ?
N14 N15 C10 N12 0.1(4) . . . . ?
Cu4 N15 C10 N12 172.0(2) . . . . ?
N11 O10 C9 C8 175.1(3) . . . . ?
N8 N7 C7 N10 -0.6(4) . . . . ?
N9 N10 C7 N7 1.1(4) . . . . ?
Cu4 N10 C7 N7 -172.0(2) . . . . ?
O4 C3 C2 C1 -175.3(3) . . . . ?
C4 C3 C2 C1 5.2(5) . . . . ?
O4 C3 C2 N4 1.5(5) . . . . ?
C4 C3 C2 N4 -178.0(3) . . . . ?
O1 C1 C2 C3 176.3(3) . . . . ?
C6 C1 C2 C3 -4.3(5) . . . . ?
O1 C1 C2 N4 -0.5(5) . . . . ?
C6 C1 C2 N4 178.9(3) . . . . ?
O2 N4 C2 C3 -90.6(4) . . . . ?
O3 N4 C2 C3 90.7(4) . . . . ?
O2 N4 C2 C1 86.5(4) . . . . ?
O3 N4 C2 C1 -92.2(4) . . . . ?
N14 N13 C11 C12 -28.0(4) . . . . ?
N12 N13 C11 C12 150.8(3) . . . . ?
N9 N8 C8 C9 68.2(4) . . . . ?
N7 N8 C8 C9 -113.5(3) . . . . ?
O10 C9 C8 N8 172.4(3) . . . . ?
N16 O13 C12 C11 -176.0(2) . . . . ?
N13 C11 C12 O13 -58.4(3) . . . . ?
N18 N17 C13 N20 -0.1(4) . . . . ?
N19 N20 C13 N17 0.4(5) . . . . ?
N19 N18 C14 C15 -65.4(5) . . . . ?
N17 N18 C14 C15 112.2(4) . . . . ?
N21 O16 C15 C14 -87.7(4) . . . . ?
N18 C14 C15 O16 -50.1(5) . . . . ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?

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
O4 H4 O5 0.84 1.83 2.548(3) 142.5 .




_refine_diff_density_max         0.720
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.086

_shelxl_version_number           ?








####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_yv692
_database_code_depnum_ccdc_archive 'CCDC 2080680'
loop_
_audit_author_name
_audit_author_address
'Joerg Stierstorfer'
;University of Munich (LMU)
Germany
;
_audit_update_record             
;
2021-05-17 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;
_audit_creation_date             2021-02-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;

_chemical_name_systematic        
'bis(1-nitratoethyl-5H-tetrazole) dipicrato copper(II)'
_chemical_name_common            
'bis(1-nitratoethyl-5H-tetrazole) dipicrato copper(II)'
_chemical_compound_source        ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H14 Cu N16 O20'
_chemical_formula_sum            'C18 H14 Cu N16 O20'
_chemical_formula_weight         837.99

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'


_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.0432(4)
_cell_length_b                   17.7448(8)
_cell_length_c                   21.2063(11)
_cell_angle_alpha                90
_cell_angle_beta                 96.689(2)
_cell_angle_gamma                90
_cell_volume                     3006.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173.0
_cell_measurement_reflns_used    9900
_cell_measurement_theta_min      2.7963
_cell_measurement_theta_max      26.5597

_exptl_crystal_description       platelet
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.846
_shelx_estimated_absorpt_T_min   0.959
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.8163
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;

_exptl_special_details           ?


_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_F_000             1692
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?



_diffrn_ambient_temperature      173.0
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode generator'
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            55744
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_sigmaI/netI    ?
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.295
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6146
_reflns_number_gt                5073
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service v3.0.21'
_computing_cell_refinement       'APEX2 v2012.4-3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc., 2011)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 2.1c, Crystal Impact GbR'
_computing_publication_material  'Encifer 1.5.1, CCDC 2014'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0409P)²+2.5397P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details ?

_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6146
_refine_ls_number_parameters     525
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.0979
_refine_ls_wR_factor_gt          0.0916
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000


_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       ?

_diffrn_detector                 ?
_diffrn_detector_type            ?



_diffrn_orient_matrix_UB_11      ?
_diffrn_orient_matrix_UB_12      ?
_diffrn_orient_matrix_UB_13      ?
_diffrn_orient_matrix_UB_21      ?
_diffrn_orient_matrix_UB_22      ?
_diffrn_orient_matrix_UB_23      ?
_diffrn_orient_matrix_UB_31      ?
_diffrn_orient_matrix_UB_32      ?
_diffrn_orient_matrix_UB_33      ?
_diffrn_measurement_details      ?



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'
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'


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 0.77415(4) 0.63741(2) 0.73287(2) 0.02866(10) Uani 1 1 d . . . . .
O4 O 0.2520(2) 0.41914(10) 0.58610(9) 0.0344(4) Uani 1 1 d . . . . .
O7 O 0.7743(2) 0.69362(9) 0.65492(8) 0.0327(4) Uani 1 1 d . . . . .
O14 O 0.7707(2) 0.58780(10) 0.81305(8) 0.0353(4) Uani 1 1 d . . . . .
O8 O 0.6506(3) 0.74591(11) 0.76355(9) 0.0438(5) Uani 1 1 d . . . . .
O1 O 1.3899(3) 0.84835(11) 0.87647(9) 0.0443(5) Uani 1 1 d . . . . .
O5 O -0.0268(2) 0.40616(12) 0.57046(10) 0.0448(5) Uani 1 1 d . . . . .
O15 O 0.8958(3) 0.51616(11) 0.71455(9) 0.0430(5) Uani 1 1 d . . . . .
O16 O 0.9396(3) 0.39710(12) 0.72332(10) 0.0521(6) Uani 1 1 d . . . . .
O2 O 1.4041(3) 0.87965(13) 0.97804(10) 0.0543(6) Uani 1 1 d . . . . .
O6 O 0.1309(3) 0.32033(12) 0.61901(11) 0.0572(6) Uani 1 1 d . . . . .
O18 O 0.5884(3) 0.29467(13) 0.94842(11) 0.0590(6) Uani 1 1 d . . . . .
N6 N 0.3213(3) 0.56492(11) 0.64515(11) 0.0326(5) Uani 1 1 d . . . . .
N11 N 0.6457(3) 0.80909(12) 0.73982(10) 0.0324(5) Uani 1 1 d . . . . .
N9 N 0.5514(3) 0.59411(11) 0.69989(10) 0.0321(5) Uani 1 1 d . . . . .
N4 N 0.9940(3) 0.67931(12) 0.77074(10) 0.0342(5) Uani 1 1 d . . . . .
O9 O 0.5727(3) 0.86077(12) 0.76214(11) 0.0627(7) Uani 1 1 d . . . . .
N10 N 0.1041(3) 0.37885(12) 0.59218(10) 0.0356(5) Uani 1 1 d . . . . .
N5 N 1.3856(3) 0.90061(13) 0.92391(12) 0.0391(5) Uani 1 1 d . . . . .
O11 O 0.8726(3) 1.01572(12) 0.54828(12) 0.0617(6) Uani 1 1 d . . . . .
N14 N 0.8827(3) 0.45581(13) 0.74205(10) 0.0335(5) Uani 1 1 d . . . . .
N13 N 0.8962(3) 0.73611(14) 0.54285(10) 0.0402(6) Uani 1 1 d . . . . .
O13 O 0.8133(3) 0.67968(13) 0.53202(10) 0.0629(7) Uani 1 1 d . . . . .
N16 N 0.6501(4) 0.57124(14) 0.92798(11) 0.0461(6) Uani 1 1 d . . . . .
O3 O 1.3632(3) 0.96302(12) 0.90417(14) 0.0670(7) Uani 1 1 d . . . . .
O20 O 0.7404(4) 0.62694(13) 0.93068(10) 0.0609(7) Uani 1 1 d . . . . .
N12 N 0.8267(3) 0.99869(13) 0.59929(13) 0.0459(6) Uani 1 1 d . . . . .
O12 O 1.0201(3) 0.75100(15) 0.51699(13) 0.0715(8) Uani 1 1 d . . . . .
O19 O 0.5261(4) 0.56580(14) 0.95593(13) 0.0749(8) Uani 1 1 d . . . . .
N1 N 1.1951(3) 0.71212(13) 0.84019(13) 0.0459(6) Uani 1 1 d . . . . .
N15 N 0.6600(3) 0.30003(14) 0.90101(12) 0.0459(6) Uani 1 1 d . . . . .
N8 N 0.4573(3) 0.55207(15) 0.73584(12) 0.0480(6) Uani 1 1 d . . . . .
N7 N 0.3187(3) 0.53424(15) 0.70328(13) 0.0494(6) Uani 1 1 d . . . . .
O10 O 0.7949(4) 1.04454(12) 0.63926(13) 0.0779(9) Uani 1 1 d . . . . .
C8 C 0.7265(3) 0.82397(13) 0.68277(11) 0.0268(5) Uani 1 1 d . . . . .
C12 C 0.8442(3) 0.79109(14) 0.58824(11) 0.0283(5) Uani 1 1 d . . . . .
C7 C 0.7800(3) 0.76387(13) 0.64430(11) 0.0260(5) Uani 1 1 d . . . . .
C11 C 0.8635(3) 0.86536(14) 0.57356(12) 0.0321(5) Uani 1 1 d . . . . .
H11 H 0.912455 0.879705 0.536712 0.038 Uiso 1 1 calc R U . . .
C13 C 0.7576(3) 0.52038(14) 0.83159(11) 0.0283(5) Uani 1 1 d . . . . .
C16 C 0.6987(3) 0.37480(15) 0.87851(12) 0.0343(6) Uani 1 1 d . . . . .
C14 C 0.8004(3) 0.45287(14) 0.80020(11) 0.0288(5) Uani 1 1 d . . . . .
C18 C 0.6923(3) 0.50641(14) 0.89052(11) 0.0312(5) Uani 1 1 d . . . . .
C4 C 0.4648(3) 0.60103(13) 0.64414(12) 0.0309(5) Uani 1 1 d . . . . .
H4 H 0.498945 0.627484 0.608893 0.037 Uiso 1 1 calc R U . . .
C17 C 0.6587(3) 0.43661(15) 0.91301(12) 0.0338(6) Uani 1 1 d . . . . .
H17 H 0.609352 0.430870 0.951298 0.041 Uiso 1 1 calc R U . . .
C9 C 0.7410(3) 0.89944(14) 0.66789(12) 0.0309(5) Uani 1 1 d . . . . .
H9 H 0.703872 0.937190 0.694769 0.037 Uiso 1 1 calc R U . . .
C6 C 0.2254(3) 0.48907(14) 0.55200(13) 0.0337(6) Uani 1 1 d . . . . .
H6A H 0.132285 0.482788 0.517532 0.040 Uiso 1 1 calc R U . . .
H6B H 0.327424 0.501967 0.532312 0.040 Uiso 1 1 calc R U . . .
C15 C 0.7707(3) 0.38175(15) 0.82304(12) 0.0328(6) Uani 1 1 d . . . . .
H15 H 0.799640 0.338175 0.800692 0.039 Uiso 1 1 calc R U . . .
C10 C 0.8094(3) 0.91917(14) 0.61404(12) 0.0325(6) Uani 1 1 d . . . . .
C5 C 0.1846(3) 0.55273(15) 0.59469(14) 0.0374(6) Uani 1 1 d . . . . .
H5A H 0.164834 0.599415 0.569363 0.045 Uiso 1 1 calc R U . . .
H5B H 0.080896 0.540691 0.613579 0.045 Uiso 1 1 calc R U . . .
N3 N 1.1239(4) 0.69970(18) 0.74006(14) 0.0651(8) Uani 1 1 d . . . . .
C1 C 1.0427(4) 0.68764(15) 0.83156(14) 0.0400(6) Uani 1 1 d . . . . .
H1 H 0.975584 0.677188 0.864540 0.048 Uiso 1 1 calc R U . . .
N2 N 1.2484(4) 0.71810(19) 0.78247(18) 0.0726(9) Uani 1 1 d . . . . .
C2A C 1.2961(5) 0.7268(2) 0.90330(18) 0.0289(11) Uani 0.736(10) 1 d . . P A 1
H2AA H 1.334043 0.678283 0.923113 0.035 Uiso 0.736(10) 1 calc R U P A 1
H2AB H 1.225345 0.752466 0.931900 0.035 Uiso 0.736(10) 1 calc R U P A 1
C3A C 1.4468(5) 0.7755(2) 0.8947(2) 0.0302(11) Uani 0.736(10) 1 d . . P A 1
H3AA H 1.522423 0.778047 0.934973 0.036 Uiso 0.736(10) 1 calc R U P A 1
H3AB H 1.509621 0.753588 0.861676 0.036 Uiso 0.736(10) 1 calc R U P A 1
C3B C 1.365(2) 0.7678(6) 0.9152(6) 0.038(4) Uani 0.264(10) 1 d . . P A 2
H3BA H 1.456263 0.761879 0.950524 0.046 Uiso 0.264(10) 1 calc R U P A 2
H3BB H 1.257026 0.768278 0.933239 0.046 Uiso 0.264(10) 1 calc R U P A 2
C2B C 1.3687(18) 0.7069(7) 0.8714(7) 0.051(5) Uani 0.264(10) 1 d . . P A 2
H2BA H 1.390884 0.658005 0.893300 0.061 Uiso 0.264(10) 1 calc R U P A 2
H2BB H 1.451830 0.715233 0.841171 0.061 Uiso 0.264(10) 1 calc R U P A 2
O17B O 0.673(5) 0.2485(7) 0.8671(10) 0.059(5) Uani 0.64(8) 1 d . . P B 2
O17A O 0.748(7) 0.2418(9) 0.8787(11) 0.054(5) Uani 0.36(8) 1 d . . P B 1


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O7 1.9306(17) . ?
Cu1 O14 1.9178(17) . ?
Cu1 O8 2.295(2) . ?
Cu1 O15 2.414(2) . ?
Cu1 N9 1.999(2) . ?
Cu1 N4 1.999(2) . ?
O4 N10 1.406(3) . ?
O4 C6 1.440(3) . ?
O7 C7 1.269(3) . ?
O14 C13 1.268(3) . ?
O8 N11 1.228(3) . ?
O1 N5 1.372(3) . ?
O1 C3A 1.410(4) . ?
O1 C3B 1.672(11) . ?
O5 N10 1.201(3) . ?
O15 N14 1.230(3) . ?
O16 N14 1.223(3) . ?
O2 N5 1.199(3) . ?
O6 N10 1.192(3) . ?
O18 N15 1.219(3) . ?
N6 N7 1.350(3) . ?
N6 C4 1.322(3) . ?
N6 C5 1.458(3) . ?
N11 O9 1.214(3) . ?
N11 C8 1.463(3) . ?
N9 N8 1.359(3) . ?
N9 C4 1.306(3) . ?
N4 N3 1.343(3) . ?
N4 C1 1.312(4) . ?
N5 O3 1.190(3) . ?
O11 N12 1.221(3) . ?
N14 C14 1.467(3) . ?
N13 O13 1.210(3) . ?
N13 O12 1.221(3) . ?
N13 C12 1.465(3) . ?
N16 O20 1.224(3) . ?
N16 O19 1.222(3) . ?
N16 C18 1.460(3) . ?
N12 O10 1.223(3) . ?
N12 C10 1.455(3) . ?
N1 C1 1.293(4) . ?
N1 N2 1.347(4) . ?
N1 C2A 1.505(4) . ?
N1 C2B 1.477(12) . ?
N15 C16 1.456(3) . ?
N15 O17B 1.174(8) . ?
N15 O17A 1.37(4) . ?
N8 N7 1.280(3) . ?
C8 C7 1.438(3) . ?
C8 C9 1.384(3) . ?
C12 C7 1.434(3) . ?
C12 C11 1.367(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.387(4) . ?
C13 C14 1.432(4) . ?
C13 C18 1.433(3) . ?
C16 C17 1.377(4) . ?
C16 C15 1.376(4) . ?
C14 C15 1.383(4) . ?
C18 C17 1.365(4) . ?
C4 H4 0.9500 . ?
C17 H17 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.370(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.507(4) . ?
C15 H15 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
N3 N2 1.307(4) . ?
C1 H1 0.9500 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.517(7) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C2B 1.43(2) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Cu1 O8 81.53(7) . . ?
O7 Cu1 O15 106.39(7) . . ?
O7 Cu1 N9 89.36(8) . . ?
O7 Cu1 N4 93.63(8) . . ?
O14 Cu1 O7 176.14(7) . . ?
O14 Cu1 O8 94.71(7) . . ?
O14 Cu1 O15 77.38(7) . . ?
O14 Cu1 N9 91.64(8) . . ?
O14 Cu1 N4 85.30(8) . . ?
O8 Cu1 O15 172.02(6) . . ?
N9 Cu1 O8 91.25(8) . . ?
N9 Cu1 O15 87.97(8) . . ?
N4 Cu1 O8 88.06(9) . . ?
N4 Cu1 O15 92.29(8) . . ?
N4 Cu1 N9 176.80(9) . . ?
N10 O4 C6 113.99(18) . . ?
C7 O7 Cu1 131.55(15) . . ?
C13 O14 Cu1 135.94(16) . . ?
N11 O8 Cu1 130.10(15) . . ?
N5 O1 C3A 117.0(2) . . ?
N5 O1 C3B 101.7(5) . . ?
N14 O15 Cu1 129.90(16) . . ?
N7 N6 C5 121.3(2) . . ?
C4 N6 N7 108.5(2) . . ?
C4 N6 C5 130.1(2) . . ?
O8 N11 C8 120.5(2) . . ?
O9 N11 O8 121.6(2) . . ?
O9 N11 C8 117.9(2) . . ?
N8 N9 Cu1 123.38(17) . . ?
C4 N9 Cu1 129.98(18) . . ?
C4 N9 N8 106.6(2) . . ?
N3 N4 Cu1 127.40(19) . . ?
C1 N4 Cu1 125.85(19) . . ?
C1 N4 N3 106.6(2) . . ?
O5 N10 O4 118.2(2) . . ?
O6 N10 O4 112.3(2) . . ?
O6 N10 O5 129.5(3) . . ?
O2 N5 O1 118.8(2) . . ?
O3 N5 O1 112.7(3) . . ?
O3 N5 O2 128.5(3) . . ?
O15 N14 C14 120.1(2) . . ?
O16 N14 O15 122.2(2) . . ?
O16 N14 C14 117.7(2) . . ?
O13 N13 O12 123.7(2) . . ?
O13 N13 C12 118.9(2) . . ?
O12 N13 C12 117.5(2) . . ?
O20 N16 C18 119.2(2) . . ?
O19 N16 O20 123.7(3) . . ?
O19 N16 C18 117.1(3) . . ?
O11 N12 O10 123.9(3) . . ?
O11 N12 C10 118.5(3) . . ?
O10 N12 C10 117.6(3) . . ?
C1 N1 N2 107.1(3) . . ?
C1 N1 C2A 126.0(3) . . ?
C1 N1 C2B 150.8(6) . . ?
N2 N1 C2A 126.8(3) . . ?
N2 N1 C2B 91.6(8) . . ?
O18 N15 C16 118.7(3) . . ?
O18 N15 O17A 122.7(7) . . ?
O17B N15 O18 121.8(5) . . ?
O17B N15 C16 118.1(5) . . ?
O17A N15 C16 115.8(9) . . ?
N7 N8 N9 109.9(2) . . ?
N8 N7 N6 106.7(2) . . ?
C7 C8 N11 121.7(2) . . ?
C9 C8 N11 114.9(2) . . ?
C9 C8 C7 123.3(2) . . ?
C7 C12 N13 118.6(2) . . ?
C11 C12 N13 116.3(2) . . ?
C11 C12 C7 125.1(2) . . ?
O7 C7 C8 127.5(2) . . ?
O7 C7 C12 120.1(2) . . ?
C12 C7 C8 112.4(2) . . ?
C12 C11 H11 121.0 . . ?
C12 C11 C10 118.1(2) . . ?
C10 C11 H11 121.0 . . ?
O14 C13 C14 127.8(2) . . ?
O14 C13 C18 119.1(2) . . ?
C14 C13 C18 113.2(2) . . ?
C17 C16 N15 118.7(2) . . ?
C15 C16 N15 119.3(2) . . ?
C15 C16 C17 122.0(2) . . ?
C13 C14 N14 121.2(2) . . ?
C15 C14 N14 116.1(2) . . ?
C15 C14 C13 122.7(2) . . ?
C13 C18 N16 118.1(2) . . ?
C17 C18 N16 117.2(2) . . ?
C17 C18 C13 124.7(2) . . ?
N6 C4 H4 125.8 . . ?
N9 C4 N6 108.3(2) . . ?
N9 C4 H4 125.8 . . ?
C16 C17 H17 121.0 . . ?
C18 C17 C16 118.0(2) . . ?
C18 C17 H17 121.0 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.3(2) . . ?
C10 C9 H9 120.3 . . ?
O4 C6 H6A 109.2 . . ?
O4 C6 H6B 109.2 . . ?
O4 C6 C5 112.0(2) . . ?
H6A C6 H6B 107.9 . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
C16 C15 C14 119.3(2) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C11 C10 N12 119.3(2) . . ?
C9 C10 N12 119.0(2) . . ?
C9 C10 C11 121.7(2) . . ?
N6 C5 C6 110.7(2) . . ?
N6 C5 H5A 109.5 . . ?
N6 C5 H5B 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
N2 N3 N4 108.1(3) . . ?
N4 C1 H1 124.9 . . ?
N1 C1 N4 110.2(3) . . ?
N1 C1 H1 124.9 . . ?
N3 N2 N1 107.8(3) . . ?
N1 C2A H2AA 109.6 . . ?
N1 C2A H2AB 109.6 . . ?
N1 C2A C3A 110.3(3) . . ?
H2AA C2A H2AB 108.1 . . ?
C3A C2A H2AA 109.6 . . ?
C3A C2A H2AB 109.6 . . ?
O1 C3A C2A 108.5(3) . . ?
O1 C3A H3AA 110.0 . . ?
O1 C3A H3AB 110.0 . . ?
C2A C3A H3AA 110.0 . . ?
C2A C3A H3AB 110.0 . . ?
H3AA C3A H3AB 108.4 . . ?
O1 C3B H3BA 110.0 . . ?
O1 C3B H3BB 110.0 . . ?
H3BA C3B H3BB 108.4 . . ?
C2B C3B O1 108.3(11) . . ?
C2B C3B H3BA 110.0 . . ?
C2B C3B H3BB 110.0 . . ?
N1 C2B H2BA 112.0 . . ?
N1 C2B H2BB 112.0 . . ?
C3B C2B N1 98.9(14) . . ?
C3B C2B H2BA 112.0 . . ?
C3B C2B H2BB 112.0 . . ?
H2BA C2B H2BB 109.7 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O7 C7 C8 -25.5(4) . . . . ?
Cu1 O7 C7 C12 155.07(18) . . . . ?
Cu1 O14 C13 C14 25.2(4) . . . . ?
Cu1 O14 C13 C18 -154.4(2) . . . . ?
Cu1 O8 N11 O9 179.4(2) . . . . ?
Cu1 O8 N11 C8 0.2(4) . . . . ?
Cu1 O15 N14 O16 172.90(19) . . . . ?
Cu1 O15 N14 C14 -8.6(3) . . . . ?
Cu1 N9 N8 N7 177.6(2) . . . . ?
Cu1 N9 C4 N6 -177.30(17) . . . . ?
Cu1 N4 N3 N2 -174.7(2) . . . . ?
Cu1 N4 C1 N1 176.24(18) . . . . ?
O4 C6 C5 N6 60.4(3) . . . . ?
O14 C13 C14 N14 5.7(4) . . . . ?
O14 C13 C14 C15 -175.7(2) . . . . ?
O14 C13 C18 N16 -2.6(4) . . . . ?
O14 C13 C18 C17 174.1(2) . . . . ?
O8 N11 C8 C7 14.5(4) . . . . ?
O8 N11 C8 C9 -167.8(2) . . . . ?
O1 C3B C2B N1 -80.0(14) . . . . ?
O15 N14 C14 C13 -9.9(4) . . . . ?
O15 N14 C14 C15 171.4(2) . . . . ?
O16 N14 C14 C13 168.6(2) . . . . ?
O16 N14 C14 C15 -10.1(3) . . . . ?
O18 N15 C16 C17 2.5(4) . . . . ?
O18 N15 C16 C15 -176.3(3) . . . . ?
N11 C8 C7 O7 -4.0(4) . . . . ?
N11 C8 C7 C12 175.5(2) . . . . ?
N11 C8 C9 C10 -177.6(2) . . . . ?
N9 N8 N7 N6 -0.1(3) . . . . ?
N4 N3 N2 N1 -2.3(4) . . . . ?
O9 N11 C8 C7 -164.7(3) . . . . ?
O9 N11 C8 C9 13.0(3) . . . . ?
N10 O4 C6 C5 85.1(3) . . . . ?
N5 O1 C3A C2A 94.4(3) . . . . ?
N5 O1 C3B C2B -179.4(11) . . . . ?
O11 N12 C10 C11 7.4(4) . . . . ?
O11 N12 C10 C9 -173.0(3) . . . . ?
N14 C14 C15 C16 178.0(2) . . . . ?
N13 C12 C7 O7 2.4(3) . . . . ?
N13 C12 C7 C8 -177.2(2) . . . . ?
N13 C12 C11 C10 177.4(2) . . . . ?
O13 N13 C12 C7 39.2(4) . . . . ?
O13 N13 C12 C11 -141.6(3) . . . . ?
N16 C18 C17 C16 -179.6(2) . . . . ?
O20 N16 C18 C13 -38.3(4) . . . . ?
O20 N16 C18 C17 144.7(3) . . . . ?
O12 N13 C12 C7 -142.2(3) . . . . ?
O12 N13 C12 C11 36.9(4) . . . . ?
O19 N16 C18 C13 142.8(3) . . . . ?
O19 N16 C18 C17 -34.2(4) . . . . ?
N1 C2A C3A O1 68.9(4) . . . . ?
N15 C16 C17 C18 -178.5(2) . . . . ?
N15 C16 C15 C14 177.1(2) . . . . ?
N8 N9 C4 N6 0.2(3) . . . . ?
N7 N6 C4 N9 -0.3(3) . . . . ?
N7 N6 C5 C6 -96.5(3) . . . . ?
O10 N12 C10 C11 -172.2(3) . . . . ?
O10 N12 C10 C9 7.3(4) . . . . ?
C8 C9 C10 N12 -179.0(2) . . . . ?
C8 C9 C10 C11 0.6(4) . . . . ?
C12 C11 C10 N12 -179.4(2) . . . . ?
C12 C11 C10 C9 1.1(4) . . . . ?
C7 C8 C9 C10 0.0(4) . . . . ?
C7 C12 C11 C10 -3.4(4) . . . . ?
C11 C12 C7 O7 -176.7(2) . . . . ?
C11 C12 C7 C8 3.7(4) . . . . ?
C13 C14 C15 C16 -0.7(4) . . . . ?
C13 C18 C17 C16 3.7(4) . . . . ?
C14 C13 C18 N16 177.7(2) . . . . ?
C14 C13 C18 C17 -5.6(4) . . . . ?
C18 C13 C14 N14 -174.7(2) . . . . ?
C18 C13 C14 C15 4.0(4) . . . . ?
C4 N6 N7 N8 0.2(3) . . . . ?
C4 N6 C5 C6 79.9(3) . . . . ?
C4 N9 N8 N7 -0.1(3) . . . . ?
C17 C16 C15 C14 -1.6(4) . . . . ?
C9 C8 C7 O7 178.6(2) . . . . ?
C9 C8 C7 C12 -1.9(3) . . . . ?
C6 O4 N10 O5 -1.6(3) . . . . ?
C6 O4 N10 O6 178.0(2) . . . . ?
C15 C16 C17 C18 0.2(4) . . . . ?
C5 N6 N7 N8 177.2(2) . . . . ?
C5 N6 C4 N9 -176.9(2) . . . . ?
N3 N4 C1 N1 0.1(3) . . . . ?
C1 N4 N3 N2 1.4(4) . . . . ?
C1 N1 N2 N3 2.4(4) . . . . ?
C1 N1 C2A C3A -163.6(3) . . . . ?
C1 N1 C2B C3B -104.5(12) . . . . ?
N2 N1 C1 N4 -1.5(3) . . . . ?
N2 N1 C2A C3A 20.2(5) . . . . ?
N2 N1 C2B C3B 124.5(10) . . . . ?
C2A N1 C1 N4 -178.4(3) . . . . ?
C2A N1 N2 N3 179.2(3) . . . . ?
C3A O1 N5 O2 -11.5(4) . . . . ?
C3A O1 N5 O3 168.3(3) . . . . ?
C3B O1 N5 O2 16.1(7) . . . . ?
C3B O1 N5 O3 -164.0(6) . . . . ?
C2B N1 C1 N4 -129.3(15) . . . . ?
C2B N1 N2 N3 159.7(6) . . . . ?
O17B N15 C16 C17 170(3) . . . . ?
O17B N15 C16 C15 -9(3) . . . . ?
O17A N15 C16 C17 -159(2) . . . . ?
O17A N15 C16 C15 22(2) . . . . ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?

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
? ? ? ? ? ? ? ?

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;



_refine_diff_density_max         0.561
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.057

_shelxl_version_number           ?





_olex2_submission_original_sample_id yv692
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_zv146
_database_code_depnum_ccdc_archive 'CCDC 2080682'
loop_
_audit_author_name
_audit_author_address
'Joerg Stierstorfer'
;University of Munich (LMU)
Germany
;
_audit_update_record             
;
2021-05-17 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;
_audit_creation_date             2021-02-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;


_chemical_name_systematic        
'1-nitratoethyl-5H-tetrazole silver(I) fulminate'
_chemical_name_common            
'1-nitratoethyl-5H-tetrazole silver(I) fulminate'
_chemical_compound_source        ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H5 Ag N6 O4'
_chemical_formula_sum            'C4 H5 Ag N6 O4'
_chemical_formula_weight         309.01

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'


_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.0209(6)
_cell_length_b                   5.4770(2)
_cell_length_c                   10.6783(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.237(2)
_cell_angle_gamma                90
_cell_volume                     878.29(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173.15
_cell_measurement_reflns_used    9776
_cell_measurement_theta_min      3.9602
_cell_measurement_theta_max      28.2964

_exptl_crystal_description       platelet
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.303
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.6325
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;

_exptl_special_details           ?


_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.337
_exptl_crystal_F_000             600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?



_diffrn_ambient_temperature      173.15
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode generator'
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'mix of omega and phi scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            12974
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    ?
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.960
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             1764
_reflns_number_gt                1672
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service v3.0.21'
_computing_cell_refinement       'APEX2 v2012.4-3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc., 2011)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 2.1c, Crystal Impact GbR'
_computing_publication_material  'Encifer 1.5.1, CCDC 2014'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0076P)²+1.3366P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details ?

_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1764
_refine_ls_number_parameters     136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0181
_refine_ls_wR_factor_ref         0.0423
_refine_ls_wR_factor_gt          0.0415
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000


_diffrn_radiation_monochromator  ?
_diffrn_measurement_device       ?

_diffrn_detector                 ?
_diffrn_detector_type            ?



_diffrn_orient_matrix_UB_11      ?
_diffrn_orient_matrix_UB_12      ?
_diffrn_orient_matrix_UB_13      ?
_diffrn_orient_matrix_UB_21      ?
_diffrn_orient_matrix_UB_22      ?
_diffrn_orient_matrix_UB_23      ?
_diffrn_orient_matrix_UB_31      ?
_diffrn_orient_matrix_UB_32      ?
_diffrn_orient_matrix_UB_33      ?
_diffrn_measurement_details      ?



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'
Ag Ag -0.8971 1.1015 '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'


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
Ag1 Ag 0.49489(2) 0.38728(3) 0.69172(2) 0.02516(7) Uani 1 1 d . . . . .
O1 O 0.12844(10) 0.8518(3) 0.30159(14) 0.0225(3) Uani 1 1 d . . . . .
N1 N 0.26853(11) 0.8260(3) 0.52363(16) 0.0186(4) Uani 1 1 d . . . . .
O2 O 0.09241(12) 1.1025(3) 0.15232(16) 0.0336(4) Uani 1 1 d . . . . .
O4 O 0.23595(11) 0.1280(3) 0.80678(18) 0.0339(4) Uani 1 1 d . . . . .
N4 N 0.38690(12) 0.6204(3) 0.56905(17) 0.0238(4) Uani 1 1 d . . . . .
O3 O 0.04559(11) 1.1834(3) 0.33867(16) 0.0322(4) Uani 1 1 d . . . . .
N3 N 0.39990(12) 0.7592(4) 0.46612(18) 0.0247(4) Uani 1 1 d . . . . .
N5 N 0.08471(12) 1.0649(3) 0.26273(18) 0.0236(4) Uani 1 1 d . . . . .
N2 N 0.32911(13) 0.8828(4) 0.43692(18) 0.0257(4) Uani 1 1 d . . . . .
N6 N 0.31722(12) 0.1379(3) 0.78273(17) 0.0210(4) Uani 1 1 d . . . . .
C2 C 0.17892(14) 0.9313(4) 0.5192(2) 0.0216(4) Uani 1 1 d . . . . .
H2A H 0.182460 1.102788 0.490440 0.026 Uiso 1 1 calc R U . . .
H2B H 0.154598 0.931681 0.604619 0.026 Uiso 1 1 calc R U . . .
C1 C 0.30471(14) 0.6658(4) 0.6028(2) 0.0233(5) Uani 1 1 d . . . . .
H1 H 0.276031 0.595360 0.672563 0.028 Uiso 1 1 calc R U . . .
C4 C 0.39227(14) 0.1432(4) 0.7615(2) 0.0230(4) Uani 1 1 d . . . . .
C3 C 0.11642(14) 0.7912(4) 0.4325(2) 0.0218(4) Uani 1 1 d . . . . .
H3A H 0.126496 0.614048 0.444535 0.026 Uiso 1 1 calc R U . . .
H3B H 0.054201 0.827202 0.455111 0.026 Uiso 1 1 calc R U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag1 3.01060(17) 2_646 ?
Ag1 Ag1 3.01063(17) 2_656 ?
Ag1 N4 2.4261(18) . ?
Ag1 N3 2.4692(19) 3_666 ?
Ag1 C4 2.184(2) . ?
Ag1 C4 2.247(2) 2_656 ?
O1 N5 1.398(2) . ?
O1 C3 1.452(2) . ?
N1 N2 1.349(3) . ?
N1 C2 1.464(3) . ?
N1 C1 1.327(3) . ?
O2 N5 1.205(2) . ?
O4 N6 1.254(2) . ?
N4 N3 1.354(3) . ?
N4 C1 1.317(3) . ?
O3 N5 1.202(3) . ?
N3 N2 1.293(3) . ?
N6 C4 1.155(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.513(3) . ?
C1 H1 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ag1 Ag1 Ag1 130.904(12) 2_646 2_656 ?
N4 Ag1 Ag1 136.84(5) . 2_646 ?
N4 Ag1 Ag1 76.82(5) . 2_656 ?
N4 Ag1 N3 103.46(6) . 3_666 ?
N3 Ag1 Ag1 123.37(5) 3_666 2_656 ?
N3 Ag1 Ag1 87.65(5) 3_666 2_646 ?
C4 Ag1 Ag1 48.10(6) . 2_646 ?
C4 Ag1 Ag1 46.32(6) 2_656 2_656 ?
C4 Ag1 Ag1 116.47(6) . 2_656 ?
C4 Ag1 Ag1 116.36(6) 2_656 2_646 ?
C4 Ag1 N4 92.17(7) . . ?
C4 Ag1 N4 106.50(7) 2_656 . ?
C4 Ag1 N3 82.16(7) 2_656 3_666 ?
C4 Ag1 N3 120.07(8) . 3_666 ?
C4 Ag1 C4 147.20(3) . 2_656 ?
N5 O1 C3 114.15(16) . . ?
N2 N1 C2 121.36(17) . . ?
C1 N1 N2 108.49(17) . . ?
C1 N1 C2 130.14(18) . . ?
N3 N4 Ag1 128.85(14) . . ?
C1 N4 Ag1 124.82(15) . . ?
C1 N4 N3 105.60(18) . . ?
N4 N3 Ag1 118.51(13) . 3_666 ?
N2 N3 Ag1 122.73(14) . 3_666 ?
N2 N3 N4 110.94(17) . . ?
O2 N5 O1 112.26(18) . . ?
O3 N5 O1 118.95(18) . . ?
O3 N5 O2 128.8(2) . . ?
N3 N2 N1 106.09(17) . . ?
C4 N6 O4 178.8(2) . . ?
N1 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
N1 C2 C3 112.21(18) . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
N1 C1 H1 125.6 . . ?
N4 C1 N1 108.87(19) . . ?
N4 C1 H1 125.6 . . ?
Ag1 C4 Ag1 85.59(8) . 2_646 ?
N6 C4 Ag1 141.40(18) . . ?
N6 C4 Ag1 132.49(18) . 2_646 ?
O1 C3 C2 112.62(18) . . ?
O1 C3 H3A 109.1 . . ?
O1 C3 H3B 109.1 . . ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 N4 N3 Ag1 38.9(2) . . . 3_666 ?
Ag1 N4 N3 N2 -170.99(15) . . . . ?
Ag1 N4 C1 N1 171.06(14) . . . . ?
Ag1 N3 N2 N1 149.31(14) 3_666 . . . ?
N1 C2 C3 O1 -79.4(2) . . . . ?
N4 N3 N2 N1 0.7(2) . . . . ?
N3 N4 C1 N1 0.1(2) . . . . ?
N5 O1 C3 C2 -82.0(2) . . . . ?
N2 N1 C2 C3 84.2(2) . . . . ?
N2 N1 C1 N4 0.3(3) . . . . ?
C2 N1 N2 N3 -179.28(18) . . . . ?
C2 N1 C1 N4 178.8(2) . . . . ?
C1 N1 N2 N3 -0.6(2) . . . . ?
C1 N1 C2 C3 -94.2(3) . . . . ?
C1 N4 N3 Ag1 -150.60(15) . . . 3_666 ?
C1 N4 N3 N2 -0.5(2) . . . . ?
C3 O1 N5 O2 -176.45(17) . . . . ?
C3 O1 N5 O3 3.4(3) . . . . ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?

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
? ? ? ? ? ? ? ?

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;



_refine_diff_density_max         0.925
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.063

_shelxl_version_number           ?





_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_px349
_database_code_depnum_ccdc_archive 'CCDC 2080669'
loop_
_audit_author_name
_audit_author_address
'Joerg Stierstorfer'
;University of Munich (LMU)
Germany
;
_audit_update_record             
;
2021-05-17 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;
_audit_creation_date             2020-10-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;


_chemical_name_systematic        
'hexakis(1-nitrratoethyl-5H-tetrazolyl) copper(II) diperchlorate'
_chemical_name_common            
'hexakis(1-nitrratoethyl-5H-tetrazolyl) copper(II) diperchlorate'
_chemical_compound_source        ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H30 Cu N30 O18, 2(Cl O4)'
_chemical_formula_sum            'C18 H30 Cl2 Cu N30 O26'
_chemical_formula_weight         1217.16

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'


_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8193(9)
_cell_length_b                   10.9055(10)
_cell_length_c                   12.2584(10)
_cell_angle_alpha                88.625(7)
_cell_angle_beta                 68.707(8)
_cell_angle_gamma                61.944(9)
_cell_volume                     1170.2(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    114
_cell_measurement_reflns_used    1447
_cell_measurement_theta_min      2.3090
_cell_measurement_theta_max      27.1860

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.482
_exptl_crystal_size_min          0.198
_exptl_absorpt_coefficient_mu    0.700
_shelx_estimated_absorpt_T_min   0.721
_shelx_estimated_absorpt_T_max   0.874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91409
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           ?


_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_F_000             619
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?



_diffrn_ambient_temperature      114
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9809
_diffrn_reflns_number            7824
_diffrn_reflns_av_unetI/netI     0.0895
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0817
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.253
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             4720
_reflns_number_gt                3314
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 2.1c, Crystal Impact GbR'
_computing_publication_material  'Microsoft Word 2016'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0173P)²+0.9956P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details ?

_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4720
_refine_ls_number_parameters     349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_ref         0.1041
_refine_ls_wR_factor_gt          0.0850
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000



_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s.
planes) are estimated using the full covariance matrix.  The
cell esds are taken into account individually in the estimation
of esds in distances, angles and torsion angles; correlations
between esds in cell parameters are only used when they are
defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving
l.s. planes
;



_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3



_diffrn_orient_matrix_UB_11      0.0712953000
_diffrn_orient_matrix_UB_12      -0.0594522000
_diffrn_orient_matrix_UB_13      -0.0352731000
_diffrn_orient_matrix_UB_21      0.0286817000
_diffrn_orient_matrix_UB_22      0.0454760000
_diffrn_orient_matrix_UB_23      -0.0246680000
_diffrn_orient_matrix_UB_31      0.0256312000
_diffrn_orient_matrix_UB_32      -0.0028429000
_diffrn_orient_matrix_UB_33      0.0461617000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  38.00   1.00    3.00    --  -15.28  77.00-150.00   80
  2  ω    -29.00  52.00   1.00    3.00    --  -15.28  57.00 105.00   81
  3  ω     11.00  84.00   1.00    3.00    --   16.38  57.00   0.00   73
  4  ω     -9.00  25.00   1.00    3.00    --   16.38  77.00 -30.00   34
  5  ω     -3.00  38.00   1.00    3.00    --   16.38  77.00  90.00   41
;



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'
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'


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 0.500000 0.500000 0.500000 0.01633(16) Uani 1 2 d S . P . .
Cl1 Cl 0.20059(10) 0.14880(10) 0.45565(8) 0.0226(2) Uani 1 1 d . . . . .
O4 O -0.1958(3) 0.9567(3) 0.8946(2) 0.0255(6) Uani 1 1 d . . . . .
O7 O 0.2961(3) 0.5366(3) 0.0572(2) 0.0265(6) Uani 1 1 d . . . . .
O1 O 0.8192(3) 0.7383(3) 0.0640(2) 0.0278(6) Uani 1 1 d . . . . .
N14 N 0.3812(3) 0.5268(3) 0.3970(2) 0.0164(6) Uani 1 1 d . . . . .
O6 O -0.3758(3) 1.0840(3) 0.8268(3) 0.0389(8) Uani 1 1 d . . . . .
N4 N 0.6091(3) 0.5965(3) 0.3986(2) 0.0179(7) Uani 1 1 d . . . . .
O5 O -0.3581(3) 0.8930(3) 0.8946(2) 0.0346(7) Uani 1 1 d . . . . .
O10 O 0.1431(3) 0.1976(3) 0.3656(2) 0.0392(7) Uani 1 1 d . . . . .
N6 N 0.0958(3) 0.9171(3) 0.7033(3) 0.0183(7) Uani 1 1 d . . . . .
N11 N 0.2629(3) 0.5117(3) 0.2960(2) 0.0184(7) Uani 1 1 d . . . . .
O13 O 0.2226(3) 0.0096(3) 0.4659(3) 0.0398(7) Uani 1 1 d . . . . .
N13 N 0.3253(3) 0.6482(3) 0.3537(3) 0.0191(7) Uani 1 1 d . . . . .
N9 N 0.3039(3) 0.7194(3) 0.6173(3) 0.0199(7) Uani 1 1 d . . . . .
N3 N 0.7654(3) 0.5246(3) 0.3436(3) 0.0220(7) Uani 1 1 d . . . . .
O3 O 0.9881(3) 0.8051(3) 0.0515(3) 0.0447(8) Uani 1 1 d . . . . .
O11 O 0.3430(3) 0.1457(3) 0.4244(3) 0.0448(8) Uani 1 1 d . . . . .
O8 O 0.3904(3) 0.6037(3) -0.1058(3) 0.0422(8) Uani 1 1 d . . . . .
N1 N 0.6862(3) 0.7355(3) 0.3137(3) 0.0193(7) Uani 1 1 d . . . . .
O9 O 0.4019(3) 0.3995(3) -0.1206(2) 0.0427(8) Uani 1 1 d . . . . .
N12 N 0.2537(3) 0.6401(3) 0.2924(3) 0.0211(7) Uani 1 1 d . . . . .
N8 N 0.3266(3) 0.7994(3) 0.6835(3) 0.0257(8) Uani 1 1 d . . . . .
O12 O 0.0926(3) 0.2415(3) 0.5665(3) 0.0482(9) Uani 1 1 d . . . . .
N7 N 0.2023(3) 0.9186(3) 0.7352(3) 0.0245(7) Uani 1 1 d . . . . .
N10 N -0.3218(3) 0.9816(4) 0.8692(3) 0.0275(8) Uani 1 1 d . . . . .
N2 N 0.8117(3) 0.6078(3) 0.2923(3) 0.0221(7) Uani 1 1 d . . . . .
N15 N 0.3703(4) 0.5089(4) -0.0681(3) 0.0318(8) Uani 1 1 d . . . . .
N5 N 0.9666(4) 0.7181(4) 0.0157(3) 0.0341(9) Uani 1 1 d . . . . .
C7 C 0.3409(4) 0.4439(4) 0.3604(3) 0.0174(8) Uani 1 1 d . . . . .
H7 H 0.363691 0.352012 0.377352 0.021 Uiso 1 1 calc R U . . .
C1 C 0.5642(4) 0.7260(4) 0.3783(3) 0.0182(8) Uani 1 1 d . . . . .
H1 H 0.461303 0.800401 0.405513 0.022 Uiso 1 1 calc R U . . .
O2 O 1.0547(4) 0.6129(3) -0.0569(3) 0.0560(10) Uani 1 1 d . . . . .
C4 C 0.1609(4) 0.7953(4) 0.6323(3) 0.0200(8) Uani 1 1 d . . . . .
H4 H 0.110983 0.766996 0.597237 0.024 Uiso 1 1 calc R U . . .
C8 C 0.1907(4) 0.4691(4) 0.2360(3) 0.0227(9) Uani 1 1 d . . . . .
H8A H 0.089493 0.550565 0.248727 0.027 Uiso 1 1 calc R U . . .
H8B H 0.174149 0.393145 0.272318 0.027 Uiso 1 1 calc R U . . .
C2 C 0.7027(4) 0.8555(4) 0.2719(3) 0.0245(9) Uani 1 1 d . . . . .
H2A H 0.798117 0.845451 0.272835 0.029 Uiso 1 1 calc R U . . .
H2B H 0.616278 0.943361 0.327190 0.029 Uiso 1 1 calc R U . . .
C9 C 0.2844(4) 0.4174(4) 0.1044(3) 0.0242(9) Uani 1 1 d . . . . .
H9A H 0.386931 0.336660 0.089188 0.029 Uiso 1 1 calc R U . . .
H9B H 0.233453 0.387241 0.067202 0.029 Uiso 1 1 calc R U . . .
C5 C -0.0546(4) 1.0415(4) 0.7382(3) 0.0254(9) Uani 1 1 d . . . . .
H5A H -0.106090 1.030926 0.689753 0.030 Uiso 1 1 calc R U . . .
H5B H -0.042863 1.125564 0.721533 0.030 Uiso 1 1 calc R U . . .
C6 C -0.1531(4) 1.0644(4) 0.8683(3) 0.0276(9) Uani 1 1 d . . . . .
H6A H -0.096787 1.064240 0.916464 0.033 Uiso 1 1 calc R U . . .
H6B H -0.246543 1.157957 0.890922 0.033 Uiso 1 1 calc R U . . .
C3 C 0.7068(4) 0.8676(4) 0.1488(4) 0.0308(10) Uani 1 1 d . . . . .
H3A H 0.604748 0.894701 0.150974 0.037 Uiso 1 1 calc R U . . .
H3B H 0.729614 0.943739 0.121769 0.037 Uiso 1 1 calc R U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N14 2.035(3) . ?
Cu1 N14 2.034(3) 2_666 ?
Cu1 N4 2.022(3) 2_666 ?
Cu1 N4 2.022(3) . ?
Cu1 N9 2.338(3) . ?
Cu1 N9 2.338(3) 2_666 ?
Cl1 O10 1.432(3) . ?
Cl1 O13 1.431(3) . ?
Cl1 O11 1.429(3) . ?
Cl1 O12 1.427(3) . ?
O4 N10 1.409(4) . ?
O4 C6 1.442(4) . ?
O7 N15 1.412(4) . ?
O7 C9 1.451(4) . ?
O1 N5 1.391(4) . ?
O1 C3 1.445(4) . ?
N14 N13 1.359(4) . ?
N14 C7 1.319(4) . ?
O6 N10 1.199(4) . ?
N4 N3 1.370(4) . ?
N4 C1 1.310(4) . ?
O5 N10 1.199(4) . ?
N6 N7 1.351(4) . ?
N6 C4 1.322(4) . ?
N6 C5 1.455(4) . ?
N11 N12 1.358(4) . ?
N11 C7 1.323(4) . ?
N11 C8 1.463(4) . ?
N13 N12 1.288(4) . ?
N9 N8 1.364(4) . ?
N9 C4 1.307(4) . ?
N3 N2 1.281(4) . ?
O3 N5 1.203(4) . ?
O8 N15 1.202(4) . ?
N1 N2 1.354(4) . ?
N1 C1 1.321(4) . ?
N1 C2 1.459(4) . ?
O9 N15 1.203(4) . ?
N8 N7 1.294(4) . ?
N5 O2 1.192(4) . ?
C7 H7 0.9500 . ?
C1 H1 0.9500 . ?
C4 H4 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.506(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.498(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.509(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N14 Cu1 N14 180.00(12) 2_666 . ?
N14 Cu1 N9 91.34(10) 2_666 . ?
N14 Cu1 N9 88.67(10) 2_666 2_666 ?
N14 Cu1 N9 88.67(10) . . ?
N14 Cu1 N9 91.33(10) . 2_666 ?
N4 Cu1 N14 88.40(11) . 2_666 ?
N4 Cu1 N14 88.39(11) 2_666 . ?
N4 Cu1 N14 91.61(11) 2_666 2_666 ?
N4 Cu1 N14 91.60(11) . . ?
N4 Cu1 N4 180.0 . 2_666 ?
N4 Cu1 N9 90.52(11) 2_666 . ?
N4 Cu1 N9 90.52(11) . 2_666 ?
N4 Cu1 N9 89.48(11) . . ?
N4 Cu1 N9 89.48(11) 2_666 2_666 ?
N9 Cu1 N9 180.0 2_666 . ?
O13 Cl1 O10 109.17(17) . . ?
O11 Cl1 O10 109.85(18) . . ?
O11 Cl1 O13 109.45(18) . . ?
O12 Cl1 O10 109.22(18) . . ?
O12 Cl1 O13 109.35(19) . . ?
O12 Cl1 O11 109.79(18) . . ?
N10 O4 C6 113.5(3) . . ?
N15 O7 C9 112.6(3) . . ?
N5 O1 C3 114.8(3) . . ?
N13 N14 Cu1 121.2(2) . . ?
C7 N14 Cu1 131.6(2) . . ?
C7 N14 N13 107.2(3) . . ?
N3 N4 Cu1 119.5(2) . . ?
C1 N4 Cu1 133.7(2) . . ?
C1 N4 N3 106.6(3) . . ?
N7 N6 C5 120.6(3) . . ?
C4 N6 N7 107.7(3) . . ?
C4 N6 C5 131.4(3) . . ?
N12 N11 C8 120.9(3) . . ?
C7 N11 N12 108.8(3) . . ?
C7 N11 C8 130.4(3) . . ?
N12 N13 N14 109.5(3) . . ?
N8 N9 Cu1 122.6(2) . . ?
C4 N9 Cu1 132.1(2) . . ?
C4 N9 N8 105.2(3) . . ?
N2 N3 N4 109.5(3) . . ?
N2 N1 C2 120.0(3) . . ?
C1 N1 N2 108.5(3) . . ?
C1 N1 C2 131.4(3) . . ?
N13 N12 N11 106.8(3) . . ?
N7 N8 N9 110.4(3) . . ?
N8 N7 N6 106.6(3) . . ?
O6 N10 O4 117.6(3) . . ?
O5 N10 O4 112.5(3) . . ?
O5 N10 O6 130.0(3) . . ?
N3 N2 N1 107.1(3) . . ?
O8 N15 O7 112.2(3) . . ?
O8 N15 O9 129.9(4) . . ?
O9 N15 O7 117.9(3) . . ?
O3 N5 O1 117.7(3) . . ?
O2 N5 O1 112.7(3) . . ?
O2 N5 O3 129.6(4) . . ?
N14 C7 N11 107.8(3) . . ?
N14 C7 H7 126.1 . . ?
N11 C7 H7 126.1 . . ?
N4 C1 N1 108.5(3) . . ?
N4 C1 H1 125.8 . . ?
N1 C1 H1 125.8 . . ?
N6 C4 H4 124.9 . . ?
N9 C4 N6 110.1(3) . . ?
N9 C4 H4 124.9 . . ?
N11 C8 H8A 109.0 . . ?
N11 C8 H8B 109.0 . . ?
N11 C8 C9 112.9(3) . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
N1 C2 H2A 109.1 . . ?
N1 C2 H2B 109.1 . . ?
N1 C2 C3 112.5(3) . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
O7 C9 C8 105.5(3) . . ?
O7 C9 H9A 110.6 . . ?
O7 C9 H9B 110.6 . . ?
C8 C9 H9A 110.6 . . ?
C8 C9 H9B 110.6 . . ?
H9A C9 H9B 108.8 . . ?
N6 C5 H5A 109.2 . . ?
N6 C5 H5B 109.2 . . ?
N6 C5 C6 112.2(3) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
O4 C6 C5 111.9(3) . . ?
O4 C6 H6A 109.2 . . ?
O4 C6 H6B 109.2 . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
O1 C3 C2 113.1(3) . . ?
O1 C3 H3A 109.0 . . ?
O1 C3 H3B 109.0 . . ?
C2 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N14 N13 N12 -179.4(2) . . . . ?
Cu1 N14 C7 N11 179.3(2) . . . . ?
Cu1 N4 N3 N2 -174.7(2) . . . . ?
Cu1 N4 C1 N1 173.4(2) . . . . ?
Cu1 N9 N8 N7 176.7(2) . . . . ?
Cu1 N9 C4 N6 -176.4(2) . . . . ?
N14 N13 N12 N11 0.1(4) . . . . ?
N4 N3 N2 N1 0.3(4) . . . . ?
N6 C5 C6 O4 -68.5(4) . . . . ?
N11 C8 C9 O7 -61.8(4) . . . . ?
N13 N14 C7 N11 0.3(4) . . . . ?
N9 N8 N7 N6 0.3(4) . . . . ?
N3 N4 C1 N1 0.0(4) . . . . ?
N1 C2 C3 O1 -52.5(4) . . . . ?
N12 N11 C7 N14 -0.2(4) . . . . ?
N12 N11 C8 C9 80.4(4) . . . . ?
N8 N9 C4 N6 0.3(4) . . . . ?
N7 N6 C4 N9 -0.1(4) . . . . ?
N7 N6 C5 C6 -74.3(4) . . . . ?
N10 O4 C6 C5 -82.1(3) . . . . ?
N2 N1 C1 N4 0.2(4) . . . . ?
N2 N1 C2 C3 89.4(4) . . . . ?
N15 O7 C9 C8 -174.9(3) . . . . ?
N5 O1 C3 C2 -83.8(4) . . . . ?
C7 N14 N13 N12 -0.2(4) . . . . ?
C7 N11 N12 N13 0.1(4) . . . . ?
C7 N11 C8 C9 -100.8(4) . . . . ?
C1 N4 N3 N2 -0.2(4) . . . . ?
C1 N1 N2 N3 -0.3(4) . . . . ?
C1 N1 C2 C3 -94.6(4) . . . . ?
C4 N6 N7 N8 -0.1(4) . . . . ?
C4 N6 C5 C6 112.7(4) . . . . ?
C4 N9 N8 N7 -0.4(4) . . . . ?
C8 N11 N12 N13 179.1(3) . . . . ?
C8 N11 C7 N14 -179.1(3) . . . . ?
C2 N1 N2 N3 176.5(3) . . . . ?
C2 N1 C1 N4 -176.2(3) . . . . ?
C9 O7 N15 O8 -174.5(3) . . . . ?
C9 O7 N15 O9 6.4(4) . . . . ?
C5 N6 N7 N8 -174.6(3) . . . . ?
C5 N6 C4 N9 173.6(3) . . . . ?
C6 O4 N10 O6 2.0(4) . . . . ?
C6 O4 N10 O5 -178.2(3) . . . . ?
C3 O1 N5 O3 2.9(5) . . . . ?
C3 O1 N5 O2 -177.5(3) . . . . ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?

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
? ? ? ? ? ? ? ?





_refine_diff_density_max         0.631
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.090

_shelxl_version_number           ?




_olex2_submission_original_sample_id px349
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.098
_oxdiff_exptl_absorpt_empirical_full_min 0.902



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_yv636
_database_code_depnum_ccdc_archive 'CCDC 2080677'
loop_
_audit_author_name
_audit_author_address
'Joerg Stierstorfer'
;University of Munich (LMU)
Germany
;
_audit_update_record             
;
2021-05-17 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;
_audit_creation_date             ?
_audit_creation_method           SHELXL-2018/3


_chemical_name_systematic        
'hexakis(1-nitrratoethyl-5H-tetrazolyl) copper(II) dichlorate'
_chemical_name_common            
'hexakis(1-nitrratoethyl-5H-tetrazolyl) copper(II) dichlorate'
_chemical_compound_source        ?
_chemical_melting_point          ?
_chemical_formula_moiety         '	C18 H30 Cu N30 O18, 2(Cl O3)'
_chemical_formula_sum            'C18 H30 Cl2 Cu N30 O24'
_chemical_formula_weight         1185.16

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C c'
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'



_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.
;

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'

_cell_length_a                   10.721(3)
_cell_length_b                   18.897(5)
_cell_length_c                   23.186(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.284(10)
_cell_angle_gamma                90
_cell_volume                     4659(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9634
_cell_measurement_theta_min      2.7902
_cell_measurement_theta_max      27.7742

_exptl_crystal_description       platelet
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.698
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.7285
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;

_exptl_special_details           ?


_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_F_000             2412
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?



_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode generator'
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'mix of omega and phi scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            33018
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_sigmaI/netI    ?
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.155
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_point_group_measured_fraction_full 0.947
_reflns_number_total             8963
_reflns_number_gt                7792
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.877
_reflns_Friedel_fraction_max     0.877
_reflns_Friedel_fraction_full    0.897

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker Instrument Service v3.0.21'
_computing_cell_refinement       'APEX2 v2012.4-3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc., 2011)'
_computing_structure_solution    SIR-92
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Diamond 2.1c, Crystal Impact GbR'
_computing_publication_material  'Encifer 1.5.1, CCDC 2014'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0875P)²+32.3259P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;

_refine_ls_abs_structure_Flack   0.50(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8963
_refine_ls_number_parameters     659
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0646
_refine_ls_wR_factor_ref         0.1824
_refine_ls_wR_factor_gt          0.1705
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000



_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s.
planes) are estimated using the full covariance matrix.  The
cell esds are taken into account individually in the estimation
of esds in distances, angles and torsion angles; correlations
between esds in cell parameters are only used when they are
defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving
l.s. planes
;



_diffrn_radiation_monochromator  ?
_diffrn_measurement_device       ?

_diffrn_detector                 ?
_diffrn_detector_type            ?



_diffrn_orient_matrix_UB_11      ?
_diffrn_orient_matrix_UB_12      ?
_diffrn_orient_matrix_UB_13      ?
_diffrn_orient_matrix_UB_21      ?
_diffrn_orient_matrix_UB_22      ?
_diffrn_orient_matrix_UB_23      ?
_diffrn_orient_matrix_UB_31      ?
_diffrn_orient_matrix_UB_32      ?
_diffrn_orient_matrix_UB_33      ?
_diffrn_measurement_details      ?



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'
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'


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 0.51975(10) 0.74347(4) 0.49619(6) 0.0207(2) Uani 1 1 d . . . . .
O1 O 0.1288(9) 0.8111(4) 0.2890(4) 0.057(2) Uani 1 1 d . . . . .
O2B O 0.048(9) 0.784(4) 0.190(3) 0.18(3) Uiso 0.36(4) 1 d . . P A 2
O3B O 0.222(3) 0.8739(12) 0.2294(12) 0.035(7) Uiso 0.36(4) 1 d . . P A 2
O4 O 0.1713(7) 0.4758(4) 0.6557(3) 0.0464(18) Uani 1 1 d . . . . .
O5 O 0.1344(10) 0.3814(6) 0.7034(6) 0.093(4) Uani 1 1 d . . . . .
O6 O 0.3219(9) 0.4250(5) 0.7183(4) 0.056(2) Uani 1 1 d . . . . .
O7 O 0.6693(7) 0.5213(4) 0.2961(3) 0.0386(16) Uani 1 1 d . . . . .
O8 O 0.5014(8) 0.4510(6) 0.2684(4) 0.062(2) Uani 1 1 d . . . . .
O9 O 0.5794(8) 0.5244(6) 0.2085(4) 0.060(2) Uani 1 1 d . . . . .
O10 O 0.9501(8) 0.7589(4) 0.7260(4) 0.0477(19) Uani 1 1 d . . . . .
O11 O 0.8710(13) 0.7667(8) 0.8081(5) 0.103(4) Uani 1 1 d . . . . .
O12 O 1.0375(11) 0.8340(6) 0.7963(4) 0.080(3) Uani 1 1 d . . . . .
O13 O 0.3571(10) 0.9362(6) 0.7010(4) 0.069(3) Uani 1 1 d . . . . .
O16 O 0.7214(9) 0.9484(4) 0.2904(3) 0.053(2) Uani 1 1 d . . . . .
N1 N 0.1451(7) 0.7185(4) 0.3886(3) 0.0233(15) Uani 1 1 d . . . . .
N2 N 0.1908(9) 0.6522(4) 0.3847(4) 0.038(2) Uani 1 1 d . . . . .
N3 N 0.2970(8) 0.6507(4) 0.4166(4) 0.0345(19) Uani 1 1 d . . . . .
N4 N 0.3241(8) 0.7159(4) 0.4411(3) 0.0264(16) Uani 1 1 d . . . . .
N5B N 0.1666(12) 0.8240(7) 0.2344(5) 0.067(3) Uiso 1 1 d . . . . .
N6 N 0.4204(7) 0.5632(3) 0.5832(3) 0.0198(15) Uani 1 1 d . . . . .
N7 N 0.5462(7) 0.5614(4) 0.5957(3) 0.0265(16) Uani 1 1 d . . . . .
N8 N 0.5885(7) 0.6182(4) 0.5732(3) 0.0256(16) Uani 1 1 d . . . . .
N9 N 0.4899(8) 0.6564(4) 0.5452(3) 0.0237(16) Uani 1 1 d . . . . .
N10 N 0.2146(11) 0.4232(5) 0.6963(5) 0.051(3) Uani 1 1 d . . . . .
N11 N 0.7127(7) 0.5955(3) 0.4081(3) 0.0201(15) Uani 1 1 d . . . . .
N12 N 0.7718(8) 0.6562(4) 0.3972(4) 0.0323(19) Uani 1 1 d . . . . .
N13 N 0.7170(8) 0.7072(4) 0.4200(4) 0.0301(18) Uani 1 1 d . . . . .
N14 N 0.6177(7) 0.6806(3) 0.4459(3) 0.0211(15) Uani 1 1 d . . . . .
N15 N 0.5738(9) 0.4971(6) 0.2538(4) 0.049(2) Uani 1 1 d . . . . .
N16 N 0.8928(8) 0.7670(4) 0.6055(3) 0.0269(17) Uani 1 1 d . . . . .
N17 N 0.8529(10) 0.8346(4) 0.6046(4) 0.040(2) Uani 1 1 d . . . . .
N18 N 0.7419(9) 0.8342(4) 0.5732(4) 0.039(2) Uani 1 1 d . . . . .
N19 N 0.7129(8) 0.7683(4) 0.5537(3) 0.0282(17) Uani 1 1 d . . . . .
N20 N 0.9556(13) 0.7909(6) 0.7828(5) 0.062(3) Uani 1 1 d . . . . .
N21 N 0.3291(7) 0.8906(4) 0.5877(3) 0.0228(16) Uani 1 1 d . . . . .
N22 N 0.2730(8) 0.8294(4) 0.5990(4) 0.035(2) Uani 1 1 d . . . . .
N23 N 0.3296(9) 0.7794(4) 0.5746(4) 0.036(2) Uani 1 1 d . . . . .
N24 N 0.4241(8) 0.8072(4) 0.5471(3) 0.0240(15) Uani 1 1 d . . . . .
N26 N 0.6157(8) 0.9220(3) 0.4059(3) 0.0217(16) Uani 1 1 d . . . . .
N27 N 0.4893(8) 0.9206(4) 0.3923(4) 0.0276(17) Uani 1 1 d . . . . .
N28 N 0.4491(8) 0.8656(4) 0.4171(4) 0.0275(17) Uani 1 1 d . . . . .
N29 N 0.5475(7) 0.8299(3) 0.4467(3) 0.0179(14) Uani 1 1 d . . . . .
C1 C 0.2276(10) 0.7569(5) 0.4229(4) 0.028(2) Uani 1 1 d . . . . .
H1 H 0.218656 0.805284 0.432579 0.034 Uiso 1 1 calc R U . . .
C2 C 0.0248(11) 0.7407(6) 0.3543(6) 0.040(3) Uani 1 1 d . . . . .
H2A H -0.003545 0.786037 0.369636 0.048 Uiso 1 1 calc R U . . .
H2B H -0.040708 0.704611 0.357996 0.048 Uiso 1 1 calc R U . . .
C3 C 0.0435(11) 0.7496(5) 0.2890(5) 0.040(2) Uani 1 1 d . . . . .
H3A H 0.082000 0.706724 0.274218 0.049 Uiso 1 1 calc R U . . .
H3B H -0.037625 0.759012 0.264778 0.049 Uiso 1 1 calc R U . . .
C4 C 0.3855(8) 0.6216(4) 0.5524(4) 0.0187(17) Uani 1 1 d . . . . .
H4 H 0.301965 0.635482 0.538370 0.022 Uiso 1 1 calc R U . . .
C5 C 0.3418(10) 0.5042(4) 0.5993(4) 0.027(2) Uani 1 1 d . . . . .
H5A H 0.395966 0.464046 0.614045 0.032 Uiso 1 1 calc R U . . .
H5B H 0.285479 0.487998 0.564705 0.032 Uiso 1 1 calc R U . . .
C6 C 0.2634(10) 0.5287(5) 0.6464(5) 0.032(2) Uani 1 1 d . . . . .
H6A H 0.319172 0.537326 0.683073 0.039 Uiso 1 1 calc R U . . .
H6B H 0.220433 0.573704 0.634258 0.039 Uiso 1 1 calc R U . . .
C7 C 0.6177(9) 0.6109(4) 0.4381(4) 0.0209(18) Uani 1 1 d . . . . .
H7 H 0.560648 0.578032 0.451510 0.025 Uiso 1 1 calc R U . . .
C8 C 0.7625(9) 0.5259(4) 0.3928(4) 0.0251(19) Uani 1 1 d . . . . .
H8A H 0.784797 0.498131 0.428842 0.030 Uiso 1 1 calc R U . . .
H8B H 0.840534 0.533345 0.374850 0.030 Uiso 1 1 calc R U . . .
C9 C 0.6723(10) 0.4841(5) 0.3519(4) 0.034(2) Uani 1 1 d . . . . .
H9A H 0.701886 0.434750 0.348772 0.041 Uiso 1 1 calc R U . . .
H9B H 0.587880 0.483382 0.364990 0.041 Uiso 1 1 calc R U . . .
C10 C 0.8097(8) 0.7277(5) 0.5748(4) 0.027(2) Uani 1 1 d . . . . .
H10 H 0.816842 0.678305 0.568343 0.032 Uiso 1 1 calc R U . . .
C11 C 1.0173(12) 0.7464(6) 0.6372(6) 0.040(3) Uani 1 1 d . . . . .
H11A H 1.017397 0.694770 0.644520 0.048 Uiso 1 1 calc R U . . .
H11B H 1.083265 0.756353 0.612029 0.048 Uiso 1 1 calc R U . . .
C12 C 1.0495(11) 0.7835(7) 0.6931(5) 0.046(3) Uani 1 1 d . . . . .
H12A H 1.133769 0.769571 0.712254 0.055 Uiso 1 1 calc R U . . .
H12B H 1.046702 0.835513 0.687977 0.055 Uiso 1 1 calc R U . . .
C13 C 0.4244(8) 0.8762(4) 0.5561(4) 0.0207(18) Uani 1 1 d . . . . .
H13 H 0.480868 0.909583 0.543005 0.025 Uiso 1 1 calc R U . . .
C14 C 0.2799(11) 0.9590(5) 0.6050(5) 0.034(2) Uani 1 1 d . . . . .
H14A H 0.277968 0.992442 0.572060 0.041 Uiso 1 1 calc R U . . .
H14B H 0.192380 0.952342 0.613385 0.041 Uiso 1 1 calc R U . . .
C15 C 0.3540(11) 0.9900(6) 0.6559(5) 0.047(3) Uani 1 1 d . . . . .
H15A H 0.440044 1.001305 0.647612 0.056 Uiso 1 1 calc R U . . .
H15B H 0.313921 1.033856 0.668000 0.056 Uiso 1 1 calc R U . . .
C16 C 0.6502(9) 0.8662(4) 0.4394(4) 0.0198(17) Uani 1 1 d . . . . .
H16 H 0.733712 0.854502 0.455311 0.024 Uiso 1 1 calc R U . . .
C17 C 0.6913(9) 0.9827(5) 0.3896(4) 0.028(2) Uani 1 1 d . . . . .
H17A H 0.737515 1.003289 0.425360 0.033 Uiso 1 1 calc R U . . .
H17B H 0.633696 1.019489 0.371205 0.033 Uiso 1 1 calc R U . . .
C18 C 0.7838(11) 0.9639(6) 0.3488(4) 0.038(2) Uani 1 1 d . . . . .
H18A H 0.843060 1.003747 0.346790 0.045 Uiso 1 1 calc R U . . .
H18B H 0.832963 0.922080 0.364006 0.045 Uiso 1 1 calc R U . . .
Cl1 Cl 0.5214(3) 0.40928(10) 0.49160(12) 0.0272(5) Uani 1 1 d . . . . .
O19 O 0.6480(7) 0.4100(4) 0.4734(4) 0.0357(17) Uani 1 1 d . . . . .
O20 O 0.4495(8) 0.3519(4) 0.4589(4) 0.056(2) Uani 1 1 d . . . . .
O21 O 0.4609(7) 0.4778(3) 0.4728(4) 0.0388(17) Uani 1 1 d . . . . .
Cl2 Cl 0.0135(3) 0.58061(10) 0.50241(13) 0.0298(6) Uani 1 1 d . . . . .
O22 O -0.1103(7) 0.5767(4) 0.5250(4) 0.0424(19) Uani 1 1 d . . . . .
O23 O 0.0749(8) 0.5110(4) 0.5131(4) 0.0431(19) Uani 1 1 d . . . . .
O24 O 0.0907(7) 0.6325(4) 0.5387(5) 0.058(3) Uani 1 1 d . . . . .
O17A O 0.7545(18) 0.8331(8) 0.3205(7) 0.051(4) Uiso 0.57(2) 1 d . . P B 1
O18A O 0.6790(16) 0.8597(8) 0.2316(6) 0.053(5) Uiso 0.57(2) 1 d . . P B 1
N30A N 0.7245(19) 0.8724(8) 0.2823(7) 0.037(4) Uiso 0.57(2) 1 d . . P B 1
O17B O 0.681(2) 0.8376(11) 0.3093(9) 0.052(6) Uiso 0.43(2) 1 d . . P B 2
O18B O 0.599(3) 0.8815(14) 0.2265(11) 0.075(8) Uiso 0.43(2) 1 d . . P B 2
N30B N 0.663(3) 0.8851(13) 0.2742(10) 0.047(6) Uiso 0.43(2) 1 d . . P B 2
O15B O 0.409(3) 0.8942(16) 0.7884(9) 0.062(9) Uiso 0.46(5) 1 d . . P C 2
N25 N 0.4249(14) 0.9596(8) 0.7567(7) 0.079(4) Uiso 1 1 d . . . . .
O14 O 0.4562(17) 1.0186(10) 0.7578(7) 0.121(5) Uiso 1 1 d . . . . .
O3A O 0.255(3) 0.8716(12) 0.2449(14) 0.088(7) Uiso 0.64(4) 1 d . . P A 1
O2A O 0.1382(16) 0.7848(7) 0.1954(6) 0.053(6) Uiso 0.64(4) 1 d . . P A 1
O15A O 0.458(2) 0.9252(12) 0.7904(8) 0.057(7) Uiso 0.54(5) 1 d . . P C 1


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N29 2.038(7) . ?
Cu1 N14 2.047(7) . ?
Cu1 N9 2.048(7) . ?
Cu1 N24 2.051(8) . ?
Cu1 N19 2.364(9) . ?
Cu1 N4 2.372(9) . ?
O1 N5B 1.399(14) . ?
O1 C3 1.478(13) . ?
O2B N5B 1.70(8) . ?
O3B N5B 1.13(3) . ?
O4 N10 1.408(12) . ?
O4 C6 1.440(12) . ?
O5 N10 1.194(14) . ?
O6 N10 1.198(14) . ?
O7 N15 1.402(12) . ?
O7 C9 1.470(12) . ?
O8 N15 1.242(14) . ?
O9 N15 1.179(13) . ?
O10 N20 1.444(14) . ?
O10 C12 1.463(13) . ?
O11 N20 1.230(16) . ?
O12 N20 1.210(15) . ?
O13 C15 1.456(16) . ?
O13 N25 1.467(17) . ?
O16 N30B 1.38(3) . ?
O16 N30A 1.448(18) . ?
O16 C18 1.463(13) . ?
N1 C1 1.326(13) . ?
N1 N2 1.353(11) . ?
N1 C2 1.487(15) . ?
N2 N3 1.276(12) . ?
N3 N4 1.373(10) . ?
N4 C1 1.318(13) . ?
N5B O2A 1.180(17) . ?
N5B O3A 1.31(3) . ?
N6 C4 1.343(11) . ?
N6 N7 1.344(11) . ?
N6 C5 1.474(11) . ?
N7 N8 1.301(10) . ?
N8 N9 1.373(11) . ?
N9 C4 1.326(11) . ?
N11 C7 1.337(12) . ?
N11 N12 1.349(10) . ?
N11 C8 1.481(10) . ?
N12 N13 1.278(11) . ?
N13 N14 1.382(10) . ?
N14 C7 1.329(10) . ?
N16 C10 1.300(12) . ?
N16 N17 1.347(11) . ?
N16 C11 1.492(15) . ?
N17 N18 1.314(13) . ?
N18 N19 1.348(10) . ?
N19 C10 1.332(13) . ?
N21 N22 1.344(11) . ?
N21 C13 1.358(11) . ?
N21 C14 1.470(10) . ?
N22 N23 1.293(11) . ?
N23 N24 1.368(11) . ?
N24 C13 1.320(11) . ?
N26 C16 1.334(11) . ?
N26 N27 1.352(11) . ?
N26 C17 1.482(11) . ?
N27 N28 1.289(10) . ?
N28 N29 1.363(10) . ?
N29 C16 1.326(11) . ?
C1 H1 0.9500 . ?
C2 C3 1.562(17) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4 0.9500 . ?
C5 C6 1.530(13) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7 0.9500 . ?
C8 C9 1.492(13) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10 0.9500 . ?
C11 C12 1.476(17) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13 0.9500 . ?
C14 C15 1.460(16) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16 0.9500 . ?
C17 C18 1.497(14) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
Cl1 O19 1.472(8) . ?
Cl1 O20 1.481(8) . ?
Cl1 O21 1.488(7) . ?
Cl2 O24 1.476(9) . ?
Cl2 O23 1.477(7) . ?
Cl2 O22 1.490(9) . ?
O17A N30A 1.17(2) . ?
O18A N30A 1.24(2) . ?
O17B N30B 1.21(3) . ?
O18B N30B 1.23(3) . ?
O15B N25 1.46(3) . ?
N25 O15A 1.04(2) . ?
N25 O14 1.16(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N29 Cu1 N14 91.3(3) . . ?
N29 Cu1 N9 179.3(4) . . ?
N14 Cu1 N9 88.7(3) . . ?
N29 Cu1 N24 88.4(3) . . ?
N14 Cu1 N24 179.1(4) . . ?
N9 Cu1 N24 91.6(3) . . ?
N29 Cu1 N19 88.7(3) . . ?
N14 Cu1 N19 87.7(3) . . ?
N9 Cu1 N19 92.0(3) . . ?
N24 Cu1 N19 91.4(3) . . ?
N29 Cu1 N4 93.2(3) . . ?
N14 Cu1 N4 92.7(3) . . ?
N9 Cu1 N4 86.1(3) . . ?
N24 Cu1 N4 88.1(3) . . ?
N19 Cu1 N4 178.0(3) . . ?
N5B O1 C3 112.8(9) . . ?
N10 O4 C6 114.7(8) . . ?
N15 O7 C9 113.1(8) . . ?
N20 O10 C12 113.2(9) . . ?
C15 O13 N25 112.6(11) . . ?
N30B O16 C18 124.3(13) . . ?
N30A O16 C18 107.6(10) . . ?
C1 N1 N2 109.1(8) . . ?
C1 N1 C2 129.3(8) . . ?
N2 N1 C2 121.4(8) . . ?
N3 N2 N1 106.6(7) . . ?
N2 N3 N4 110.2(8) . . ?
C1 N4 N3 106.2(8) . . ?
C1 N4 Cu1 130.4(6) . . ?
N3 N4 Cu1 123.1(6) . . ?
O2A N5B O3A 133.1(18) . . ?
O3B N5B O1 117.2(17) . . ?
O2A N5B O1 120.6(13) . . ?
O3A N5B O1 103.9(17) . . ?
O3B N5B O2B 132(3) . . ?
O1 N5B O2B 101(3) . . ?
C4 N6 N7 109.9(7) . . ?
C4 N6 C5 128.9(7) . . ?
N7 N6 C5 121.1(7) . . ?
N8 N7 N6 106.5(7) . . ?
N7 N8 N9 109.7(7) . . ?
C4 N9 N8 107.0(7) . . ?
C4 N9 Cu1 131.4(6) . . ?
N8 N9 Cu1 121.3(6) . . ?
O5 N10 O6 129.0(11) . . ?
O5 N10 O4 112.2(11) . . ?
O6 N10 O4 118.8(9) . . ?
C7 N11 N12 108.7(7) . . ?
C7 N11 C8 129.8(7) . . ?
N12 N11 C8 121.2(7) . . ?
N13 N12 N11 108.2(7) . . ?
N12 N13 N14 108.9(7) . . ?
C7 N14 N13 106.8(7) . . ?
C7 N14 Cu1 131.4(6) . . ?
N13 N14 Cu1 121.0(5) . . ?
O9 N15 O8 130.8(11) . . ?
O9 N15 O7 111.4(10) . . ?
O8 N15 O7 117.7(9) . . ?
C10 N16 N17 109.8(8) . . ?
C10 N16 C11 129.0(8) . . ?
N17 N16 C11 121.2(8) . . ?
N18 N17 N16 105.5(7) . . ?
N17 N18 N19 110.1(8) . . ?
C10 N19 N18 105.9(8) . . ?
C10 N19 Cu1 132.7(6) . . ?
N18 N19 Cu1 121.4(6) . . ?
O12 N20 O11 132.9(13) . . ?
O12 N20 O10 117.6(11) . . ?
O11 N20 O10 109.4(11) . . ?
N22 N21 C13 108.6(7) . . ?
N22 N21 C14 121.2(7) . . ?
C13 N21 C14 130.1(8) . . ?
N23 N22 N21 107.4(7) . . ?
N22 N23 N24 109.8(7) . . ?
C13 N24 N23 107.1(7) . . ?
C13 N24 Cu1 132.8(6) . . ?
N23 N24 Cu1 119.7(6) . . ?
C16 N26 N27 108.4(7) . . ?
C16 N26 C17 129.9(8) . . ?
N27 N26 C17 121.3(7) . . ?
N28 N27 N26 107.1(7) . . ?
N27 N28 N29 110.1(7) . . ?
C16 N29 N28 106.4(7) . . ?
C16 N29 Cu1 132.0(6) . . ?
N28 N29 Cu1 121.4(5) . . ?
N4 C1 N1 107.9(8) . . ?
N4 C1 H1 126.0 . . ?
N1 C1 H1 126.0 . . ?
N1 C2 C3 109.9(9) . . ?
N1 C2 H2A 109.7 . . ?
C3 C2 H2A 109.7 . . ?
N1 C2 H2B 109.7 . . ?
C3 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
O1 C3 C2 103.9(9) . . ?
O1 C3 H3A 111.0 . . ?
C2 C3 H3A 111.0 . . ?
O1 C3 H3B 111.0 . . ?
C2 C3 H3B 111.0 . . ?
H3A C3 H3B 109.0 . . ?
N9 C4 N6 106.9(7) . . ?
N9 C4 H4 126.5 . . ?
N6 C4 H4 126.5 . . ?
N6 C5 C6 109.6(7) . . ?
N6 C5 H5A 109.8 . . ?
C6 C5 H5A 109.8 . . ?
N6 C5 H5B 109.8 . . ?
C6 C5 H5B 109.8 . . ?
H5A C5 H5B 108.2 . . ?
O4 C6 C5 110.2(8) . . ?
O4 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
O4 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N14 C7 N11 107.3(7) . . ?
N14 C7 H7 126.3 . . ?
N11 C7 H7 126.3 . . ?
N11 C8 C9 113.5(8) . . ?
N11 C8 H8A 108.9 . . ?
C9 C8 H8A 108.9 . . ?
N11 C8 H8B 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
O7 C9 C8 104.2(8) . . ?
O7 C9 H9A 110.9 . . ?
C8 C9 H9A 110.9 . . ?
O7 C9 H9B 110.9 . . ?
C8 C9 H9B 110.9 . . ?
H9A C9 H9B 108.9 . . ?
N16 C10 N19 108.7(8) . . ?
N16 C10 H10 125.7 . . ?
N19 C10 H10 125.7 . . ?
C12 C11 N16 113.8(10) . . ?
C12 C11 H11A 108.8 . . ?
N16 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
N16 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
O10 C12 C11 101.6(9) . . ?
O10 C12 H12A 111.4 . . ?
C11 C12 H12A 111.4 . . ?
O10 C12 H12B 111.4 . . ?
C11 C12 H12B 111.4 . . ?
H12A C12 H12B 109.3 . . ?
N24 C13 N21 107.2(7) . . ?
N24 C13 H13 126.4 . . ?
N21 C13 H13 126.4 . . ?
C15 C14 N21 113.3(9) . . ?
C15 C14 H14A 108.9 . . ?
N21 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
N21 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
O13 C15 C14 105.2(10) . . ?
O13 C15 H15A 110.7 . . ?
C14 C15 H15A 110.7 . . ?
O13 C15 H15B 110.7 . . ?
C14 C15 H15B 110.7 . . ?
H15A C15 H15B 108.8 . . ?
N29 C16 N26 108.1(8) . . ?
N29 C16 H16 126.0 . . ?
N26 C16 H16 126.0 . . ?
N26 C17 C18 113.9(8) . . ?
N26 C17 H17A 108.8 . . ?
C18 C17 H17A 108.8 . . ?
N26 C17 H17B 108.8 . . ?
C18 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
O16 C18 C17 111.8(9) . . ?
O16 C18 H18A 109.3 . . ?
C17 C18 H18A 109.3 . . ?
O16 C18 H18B 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
O19 Cl1 O20 107.4(5) . . ?
O19 Cl1 O21 106.9(4) . . ?
O20 Cl1 O21 107.9(5) . . ?
O24 Cl2 O23 106.9(5) . . ?
O24 Cl2 O22 107.0(5) . . ?
O23 Cl2 O22 107.2(5) . . ?
O17A N30A O18A 129.4(17) . . ?
O17A N30A O16 122.7(14) . . ?
O18A N30A O16 107.6(14) . . ?
O17B N30B O18B 126(3) . . ?
O17B N30B O16 116(2) . . ?
O18B N30B O16 118(2) . . ?
O15A N25 O14 121(2) . . ?
O14 N25 O15B 148.4(19) . . ?
O15A N25 O13 124(2) . . ?
O14 N25 O13 114.7(16) . . ?
O15B N25 O13 96.4(15) . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 N3 1.0(11) . . . . ?
C2 N1 N2 N3 176.7(9) . . . . ?
N1 N2 N3 N4 -1.1(11) . . . . ?
N2 N3 N4 C1 0.8(11) . . . . ?
N2 N3 N4 Cu1 -173.6(7) . . . . ?
C3 O1 N5B O3B 172.7(19) . . . . ?
C3 O1 N5B O2A -5.5(18) . . . . ?
C3 O1 N5B O3A -170.2(15) . . . . ?
C3 O1 N5B O2B 23(3) . . . . ?
C4 N6 N7 N8 0.3(10) . . . . ?
C5 N6 N7 N8 176.3(7) . . . . ?
N6 N7 N8 N9 -0.9(10) . . . . ?
N7 N8 N9 C4 1.2(10) . . . . ?
N7 N8 N9 Cu1 -172.9(6) . . . . ?
C6 O4 N10 O5 178.6(11) . . . . ?
C6 O4 N10 O6 -1.7(14) . . . . ?
C7 N11 N12 N13 0.7(11) . . . . ?
C8 N11 N12 N13 -173.3(8) . . . . ?
N11 N12 N13 N14 -1.0(11) . . . . ?
N12 N13 N14 C7 1.0(11) . . . . ?
N12 N13 N14 Cu1 172.1(7) . . . . ?
C9 O7 N15 O9 -175.0(9) . . . . ?
C9 O7 N15 O8 3.2(12) . . . . ?
C10 N16 N17 N18 1.3(11) . . . . ?
C11 N16 N17 N18 179.6(9) . . . . ?
N16 N17 N18 N19 -1.2(11) . . . . ?
N17 N18 N19 C10 0.7(11) . . . . ?
N17 N18 N19 Cu1 179.2(7) . . . . ?
C12 O10 N20 O12 1.2(17) . . . . ?
C12 O10 N20 O11 -178.7(12) . . . . ?
C13 N21 N22 N23 -1.1(11) . . . . ?
C14 N21 N22 N23 174.5(9) . . . . ?
N21 N22 N23 N24 0.2(11) . . . . ?
N22 N23 N24 C13 0.8(11) . . . . ?
N22 N23 N24 Cu1 -173.1(7) . . . . ?
C16 N26 N27 N28 0.2(10) . . . . ?
C17 N26 N27 N28 -173.4(8) . . . . ?
N26 N27 N28 N29 -0.6(10) . . . . ?
N27 N28 N29 C16 0.7(10) . . . . ?
N27 N28 N29 Cu1 175.8(6) . . . . ?
N3 N4 C1 N1 -0.2(10) . . . . ?
Cu1 N4 C1 N1 173.8(6) . . . . ?
N2 N1 C1 N4 -0.5(11) . . . . ?
C2 N1 C1 N4 -175.8(9) . . . . ?
C1 N1 C2 C3 101.8(11) . . . . ?
N2 N1 C2 C3 -73.0(11) . . . . ?
N5B O1 C3 C2 174.6(9) . . . . ?
N1 C2 C3 O1 -67.1(10) . . . . ?
N8 N9 C4 N6 -1.0(9) . . . . ?
Cu1 N9 C4 N6 172.3(6) . . . . ?
N7 N6 C4 N9 0.4(10) . . . . ?
C5 N6 C4 N9 -175.1(8) . . . . ?
C4 N6 C5 C6 -72.5(12) . . . . ?
N7 N6 C5 C6 112.4(9) . . . . ?
N10 O4 C6 C5 86.9(10) . . . . ?
N6 C5 C6 O4 170.5(8) . . . . ?
N13 N14 C7 N11 -0.6(10) . . . . ?
Cu1 N14 C7 N11 -170.4(6) . . . . ?
N12 N11 C7 N14 0.0(10) . . . . ?
C8 N11 C7 N14 173.3(8) . . . . ?
C7 N11 C8 C9 66.2(12) . . . . ?
N12 N11 C8 C9 -121.2(9) . . . . ?
N15 O7 C9 C8 -170.1(7) . . . . ?
N11 C8 C9 O7 71.6(9) . . . . ?
N17 N16 C10 N19 -0.9(11) . . . . ?
C11 N16 C10 N19 -179.1(9) . . . . ?
N18 N19 C10 N16 0.2(11) . . . . ?
Cu1 N19 C10 N16 -178.1(6) . . . . ?
C10 N16 C11 C12 -142.9(10) . . . . ?
N17 N16 C11 C12 39.2(14) . . . . ?
N20 O10 C12 C11 -176.9(10) . . . . ?
N16 C11 C12 O10 62.9(12) . . . . ?
N23 N24 C13 N21 -1.4(10) . . . . ?
Cu1 N24 C13 N21 171.3(7) . . . . ?
N22 N21 C13 N24 1.5(10) . . . . ?
C14 N21 C13 N24 -173.5(9) . . . . ?
N22 N21 C14 C15 104.3(11) . . . . ?
C13 N21 C14 C15 -81.2(13) . . . . ?
N25 O13 C15 C14 -178.0(10) . . . . ?
N21 C14 C15 O13 -55.8(11) . . . . ?
N28 N29 C16 N26 -0.6(9) . . . . ?
Cu1 N29 C16 N26 -174.9(5) . . . . ?
N27 N26 C16 N29 0.2(10) . . . . ?
C17 N26 C16 N29 173.2(8) . . . . ?
C16 N26 C17 C18 70.3(12) . . . . ?
N27 N26 C17 C18 -117.5(10) . . . . ?
N30B O16 C18 C17 -79.0(19) . . . . ?
N30A O16 C18 C17 -105.2(12) . . . . ?
N26 C17 C18 O16 71.5(11) . . . . ?
C18 O16 N30A O17A 11(2) . . . . ?
C18 O16 N30A O18A -175.8(13) . . . . ?
C18 O16 N30B O17B -10(3) . . . . ?
C18 O16 N30B O18B 170(2) . . . . ?
C15 O13 N25 O15A -163.2(19) . . . . ?
C15 O13 N25 O14 6.1(19) . . . . ?
C15 O13 N25 O15B -179.4(12) . . . . ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?

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
? ? ? ? ? ? ? ?





_refine_diff_density_max         0.848
_refine_diff_density_min         -1.044
_refine_diff_density_rms         0.120

_shelxl_version_number           ?




_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.50(3)
2 0.50(3)


