# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_rwg2022jul_p165_39mii
_database_code_depnum_ccdc_archive 'CCDC 2223413'
loop_
_audit_author_name
_audit_author_address
'Robert William Gable'
;University of Melbourne
Australia
;
_audit_update_record             
;
2023-11-17 deposited with the CCDC.	2023-12-07 downloaded from the CCDC.
;
_audit_creation_date             2023-11-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
robertwg@unimelb.edu.au
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H13 Cd Cl3 N6'
_chemical_formula_sum            'C10 H13 Cd Cl3 N6'
_chemical_formula_weight         436.01
_chemical_melting_point          ?
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'
Cd Cd -0.8075 1.2024 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.0811(14)
_cell_length_b                   8.2881(17)
_cell_length_c                   13.311(3)
_cell_angle_alpha                76.85(3)
_cell_angle_beta                 76.24(3)
_cell_angle_gamma                84.19(3)
_cell_volume                     738.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    269
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      23.03
_cell_measurement_theta_min      3.01
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.942
_exptl_absorpt_coefficient_mu    2.020
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   
;
XDS does not report the values of _exptl_absorpt_correction_T_min and
_exptl_absorpt_correction_T_max.  Even though the data was processed by XDS
the values of the absorption corrections reported by SADABS are reported.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             428
_exptl_crystal_recrystallization_method 
'grown by slow evaporation from methanol'
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.831
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18988
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         29.342
_diffrn_reflns_theta_min         1.611
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.831
_diffrn_measurement_detector_type 'Dectris Eiger2 9M'
_diffrn_measurement_device_type  'MX1 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3077
_reflns_number_total             3376
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.979
_refine_diff_density_min         -2.372
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       0.026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3376
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0537
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0832P)²+1.9589P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1453
_refine_ls_wR_factor_ref         0.1543
_refine_special_details          
;
 The amine group (N5) of the terminal 3,4-diamino-pyridine ring is disordered
 over two positions by a 180 deg rotation of the ring around the N4-C5 bond.
 Both components were included in the refinement with refinable occupancy 
 factors, summed to 1.  N6 was restrained to near isotropic values.  Hydrogen
 atoms were placed at geometrical estimates and refined using the riding model.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N6) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.008
3. Others
 Sof(H7)=Sof(N5A)=Sof(H5AA)=Sof(H5AB)=1-FVAR(1)
 Sof(H9)=Sof(N5)=Sof(H5A)=Sof(H5B)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C6(H6), C10(H10), C7(H7), C9(H9)
4.b X=CH2 refined with riding coordinates:
 N2(H2A,H2B), N3(H3A,H3B), N6(H6A,H6B), N5(H5A,H5B), N5A(H5AA,H5AB)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cd1 Cd 0.39688(6) 0.88977(5) 0.18228(3) 0.0502(2) Uani 1 1 d . . . . .
Cl1 Cl 0.2348(2) 0.72723(17) 0.35850(12) 0.0527(3) Uani 1 1 d . . . . .
Cl2 Cl 0.2194(2) 0.90794(19) 0.04416(13) 0.0604(4) Uani 1 1 d . . . . .
Cl3 Cl 0.4072(2) 1.17470(15) 0.20469(11) 0.0475(3) Uani 1 1 d . . . . .
N1 N 0.6421(6) 0.6979(5) 0.1516(3) 0.0416(9) Uani 1 1 d . . . . .
N2 N 0.9780(7) 0.2625(5) 0.1197(4) 0.0435(9) Uani 1 1 d . . . . .
H2A H 0.964454 0.207946 0.072569 0.052 Uiso 1 1 calc R U . . .
H2B H 1.058457 0.222749 0.161674 0.052 Uiso 1 1 calc R U . . .
N3 N 1.0206(7) 0.4415(6) 0.2704(4) 0.0517(11) Uani 1 1 d . . . . .
H3A H 1.025168 0.494486 0.320003 0.062 Uiso 1 1 calc R U . . .
H3B H 1.097900 0.353072 0.262513 0.062 Uiso 1 1 calc R U . . .
C1 C 0.6364(8) 0.6180(6) 0.0754(4) 0.0428(10) Uani 1 1 d . . . . .
H1 H 0.552974 0.662392 0.028422 0.051 Uiso 1 1 calc R U . . .
C2 C 0.7461(8) 0.4745(6) 0.0625(4) 0.0428(10) Uani 1 1 d . . . . .
H2 H 0.734254 0.420242 0.008867 0.051 Uiso 1 1 calc R U . . .
C3 C 0.8746(8) 0.4083(6) 0.1278(4) 0.0412(10) Uani 1 1 d . . . . .
C4 C 0.8915(8) 0.4974(6) 0.2047(4) 0.0433(11) Uani 1 1 d . . . . .
C5 C 0.7676(8) 0.6353(6) 0.2139(4) 0.0412(10) Uani 1 1 d . . . . .
N4 N 0.7639(7) 0.7211(6) 0.2971(4) 0.0443(10) Uani 1 1 d . . . . .
C6 C 0.7145(8) 0.6397(7) 0.3992(4) 0.0486(12) Uani 1 1 d . . . . .
H6 H 0.690753 0.524883 0.414845 0.058 Uiso 1 1 calc R U . . .
C8 C 0.7366(8) 0.8891(9) 0.4579(6) 0.0601(16) Uani 1 1 d . . . . .
C10 C 0.7969(8) 0.8858(7) 0.2731(5) 0.0495(12) Uani 1 1 d . . . . .
H10 H 0.829961 0.942363 0.201202 0.059 Uiso 1 1 calc R U . . .
N6 N 0.7283(8) 0.9716(9) 0.5351(5) 0.0689(15) Uani 1 1 d . U . . .
H6A H 0.752178 1.077675 0.518858 0.083 Uiso 1 1 calc R U . . .
H6B H 0.698979 0.919504 0.601824 0.083 Uiso 1 1 calc R U . . .
C7 C 0.6983(9) 0.7198(9) 0.4801(5) 0.0559(14) Uani 1 1 d . . . . .
H7 H 0.661220 0.661221 0.551420 0.067 Uiso 0.374(13) 1 calc R U P A 2
C9 C 0.7830(8) 0.9705(7) 0.3516(5) 0.0537(14) Uani 1 1 d . . . . .
H9 H 0.805103 1.085706 0.333819 0.064 Uiso 0.626(13) 1 calc R U P A 1
N5 N 0.6300(13) 0.6564(9) 0.5809(6) 0.052(2) Uani 0.626(13) 1 d . . P A 1
H5A H 0.590183 0.554498 0.600610 0.062 Uiso 0.626(13) 1 calc R U P A 1
H5B H 0.624113 0.716022 0.628588 0.062 Uiso 0.626(13) 1 calc R U P A 1
N5A N 0.785(2) 1.1247(13) 0.3498(10) 0.047(3) Uani 0.374(13) 1 d . . P A 2
H5AA H 0.797592 1.197305 0.289363 0.056 Uiso 0.374(13) 1 calc R U P A 2
H5AB H 0.774366 1.158569 0.409093 0.056 Uiso 0.374(13) 1 calc R U P A 2


_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.
;
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
Cd1 Cl1 2.4957(19) . ?
Cd1 Cl2 2.4326(14) . ?
Cd1 Cl3 2.4570(13) . ?
Cd1 N1 2.261(4) . ?
N1 C1 1.341(6) . ?
N1 C5 1.344(6) . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
N2 C3 1.360(6) . ?
N3 H3A 0.8800 . ?
N3 H3B 0.8800 . ?
N3 C4 1.388(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.374(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.393(7) . ?
C3 C4 1.424(7) . ?
C4 C5 1.379(7) . ?
C5 N4 1.439(6) . ?
N4 C6 1.352(8) . ?
N4 C10 1.360(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.367(7) . ?
C8 N6 1.346(7) . ?
C8 C7 1.407(10) . ?
C8 C9 1.398(10) . ?
C10 H10 0.9500 . ?
C10 C9 1.365(8) . ?
N6 H6A 0.8800 . ?
N6 H6B 0.8800 . ?
C7 H7 0.9500 . ?
C7 N5 1.316(10) . ?
C9 H9 0.9500 . ?
C9 N5A 1.275(12) . ?
N5 H5A 0.8800 . ?
N5 H5B 0.8800 . ?
N5A H5AA 0.8800 . ?
N5A H5AB 0.8800 . ?

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
Cl2 Cd1 Cl1 114.05(6) . . ?
Cl2 Cd1 Cl3 106.36(5) . . ?
Cl3 Cd1 Cl1 106.30(6) . . ?
N1 Cd1 Cl1 95.12(12) . . ?
N1 Cd1 Cl2 105.05(11) . . ?
N1 Cd1 Cl3 129.84(12) . . ?
C1 N1 Cd1 115.4(3) . . ?
C1 N1 C5 117.0(4) . . ?
C5 N1 Cd1 126.3(3) . . ?
H2A N2 H2B 120.0 . . ?
C3 N2 H2A 120.0 . . ?
C3 N2 H2B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C4 N3 H3A 120.0 . . ?
C4 N3 H3B 120.0 . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.7(5) . . ?
C2 C1 H1 118.6 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.4(4) . . ?
C3 C2 H2 119.8 . . ?
N2 C3 C2 121.4(4) . . ?
N2 C3 C4 121.0(4) . . ?
C2 C3 C4 117.6(4) . . ?
N3 C4 C3 120.8(4) . . ?
C5 C4 N3 122.2(4) . . ?
C5 C4 C3 117.0(4) . . ?
N1 C5 C4 125.1(4) . . ?
N1 C5 N4 115.2(4) . . ?
C4 C5 N4 119.6(4) . . ?
C6 N4 C5 119.5(4) . . ?
C6 N4 C10 120.3(5) . . ?
C10 N4 C5 120.1(5) . . ?
N4 C6 H6 119.5 . . ?
N4 C6 C7 121.1(6) . . ?
C7 C6 H6 119.5 . . ?
N6 C8 C7 122.0(7) . . ?
N6 C8 C9 120.5(7) . . ?
C9 C8 C7 117.5(5) . . ?
N4 C10 H10 119.7 . . ?
N4 C10 C9 120.6(6) . . ?
C9 C10 H10 119.7 . . ?
C8 N6 H6A 120.0 . . ?
C8 N6 H6B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
C6 C7 C8 119.9(6) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
N5 C7 C6 125.3(7) . . ?
N5 C7 C8 114.4(6) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(6) . . ?
C10 C9 H9 119.7 . . ?
N5A C9 C8 107.0(7) . . ?
N5A C9 C10 132.0(8) . . ?
C7 N5 H5A 120.0 . . ?
C7 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
C9 N5A H5AA 120.0 . . ?
C9 N5A H5AB 120.0 . . ?
H5AA N5A H5AB 120.0 . . ?

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_hbond_publ_flag
N2 H2A Cl2 0.88 2.63 3.458(4) 156.9 2_665 yes
N2 H2B Cl3 0.88 2.64 3.444(5) 152.8 1_645 yes
N3 H3A Cl1 0.88 2.75 3.481(5) 141.0 1_655 yes
N3 H3B Cl3 0.88 2.58 3.416(5) 159.8 1_645 yes
N6 H6A Cl1 0.88 2.57 3.197(6) 129.2 2_676 yes
N6 H6B Cl3 0.88 2.47 3.336(7) 169.2 2_676 yes
N5 H5A Cl1 0.88 2.54 3.204(8) 133.0 2_666 yes
N5 H5B Cl3 0.88 2.54 3.400(7) 167.0 2_676 yes
N5A H5AA N2 0.88 2.29 3.047(13) 144.4 1_565 yes
N5A H5AA N3 0.88 2.62 3.094(12) 114.6 1_565 yes
N5A H5AB N6 0.88 1.99 2.462(14) 111.8 . yes

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
Cd1 N1 C1 C2 -165.1(4) . . . . ?
Cd1 N1 C5 C4 167.1(4) . . . . ?
Cd1 N1 C5 N4 -11.5(7) . . . . ?
N1 C1 C2 C3 -2.0(9) . . . . ?
N1 C5 N4 C6 118.0(5) . . . . ?
N1 C5 N4 C10 -57.5(7) . . . . ?
N2 C3 C4 N3 2.9(8) . . . . ?
N2 C3 C4 C5 -173.9(5) . . . . ?
N3 C4 C5 N1 178.6(5) . . . . ?
N3 C4 C5 N4 -2.9(8) . . . . ?
C1 N1 C5 C4 0.8(8) . . . . ?
C1 N1 C5 N4 -177.8(5) . . . . ?
C1 C2 C3 N2 176.9(5) . . . . ?
C1 C2 C3 C4 -2.0(8) . . . . ?
C2 C3 C4 N3 -178.2(5) . . . . ?
C2 C3 C4 C5 5.1(8) . . . . ?
C3 C4 C5 N1 -4.7(8) . . . . ?
C3 C4 C5 N4 173.9(5) . . . . ?
C4 C5 N4 C6 -60.6(7) . . . . ?
C4 C5 N4 C10 123.8(6) . . . . ?
C5 N1 C1 C2 2.7(8) . . . . ?
C5 N4 C6 C7 -176.1(5) . . . . ?
C5 N4 C10 C9 176.3(5) . . . . ?
N4 C6 C7 C8 -1.1(9) . . . . ?
N4 C6 C7 N5 171.8(7) . . . . ?
N4 C10 C9 C8 0.7(9) . . . . ?
N4 C10 C9 N5A -170.9(10) . . . . ?
C6 N4 C10 C9 0.8(8) . . . . ?
C10 N4 C6 C7 -0.5(8) . . . . ?
N6 C8 C7 C6 -177.9(6) . . . . ?
N6 C8 C7 N5 8.4(9) . . . . ?
N6 C8 C9 C10 178.1(5) . . . . ?
N6 C8 C9 N5A -8.4(10) . . . . ?
C7 C8 C9 C10 -2.3(8) . . . . ?
C7 C8 C9 N5A 171.2(8) . . . . ?
C9 C8 C7 C6 2.5(9) . . . . ?
C9 C8 C7 N5 -171.2(6) . . . . ?

_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_rwg2021nov_p4gau
_database_code_depnum_ccdc_archive 'CCDC 2227187'
loop_
_audit_author_name
_audit_author_address
'Gable R.W.'
;University of Melbourne
Australia
;
_audit_update_record             
;
2022-12-17 deposited with the CCDC.	2023-12-07 downloaded from the CCDC.
;
_audit_creation_date             2021-11-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
robertwg@unimelb.edu.au
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl, C10 H13 N6'
_chemical_formula_sum            'C10 H13 Cl N6'
_chemical_formula_weight         252.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C10 H13 Cl N6'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_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'
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                   12.29570(10)
_cell_length_b                   7.92630(10)
_cell_length_c                   11.74610(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.0780(10)
_cell_angle_gamma                90
_cell_volume                     1127.10(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9424
_cell_measurement_temperature    100.0(4)
_cell_measurement_theta_max      77.2700
_cell_measurement_theta_min      3.6420
_shelx_estimated_absorpt_T_max   0.801
_shelx_estimated_absorpt_T_min   0.430
_exptl_absorpt_coefficient_mu    2.905
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.415
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             528
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.1740
0 1 0 0.1740
1 0 0 0.0422
-1 0 0 0.0422
0 0 -1 0.0422
0 0 1 0.0422

_exptl_crystal_recrystallization_method 
'grown vapour diffusion of diethyl ether into methanol/acetonitrile'
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.084
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 -1.0000 0.0000 -0.0127 0.1856 0.0563
-0.0000 1.0000 -0.0000 0.0127 -0.1856 -0.0563
1.0000 -0.0000 0.0000 -0.0234 -0.0378 0.1192
-1.0000 0.0000 -0.0000 0.0234 0.0378 -0.1192
-0.0000 -0.0000 -1.0000 -0.1243 0.0058 -0.0475
0.0000 0.0000 1.0000 0.1243 -0.0058 0.0475

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14509
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.563
_diffrn_reflns_theta_min         3.651
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     96.00 177.00   0.50    0.09    --  107.75  30.00   0.00  162
  2  ω    102.00 177.00   0.50    0.09    --  107.75  45.00  60.00  150
  3  ω    110.00 176.00   0.50    0.09    --  107.75  30.00 -30.00  132
  4  ω    116.00 168.00   0.50    0.09    --  107.75  77.00 -90.00  104
  5  ω    104.00 129.00   0.50    0.09    --  107.75  30.00-150.00   50
  6  ω    121.00 176.00   0.50    0.09    --  107.75  30.00-180.00  110
  7  ω    139.00 176.00   0.50    0.09    --  107.75  30.00-150.00   74
  8  ω    108.00 161.00   0.50    0.09    --  107.75  15.00 -90.00  106
  9  ω   -123.00 -38.00   0.50    0.05    --  -47.45 -19.00 -30.00  170
 10  ω   -120.00 -94.00   0.50    0.05    --  -47.45-125.00  60.00   52
 11  ω    -37.00 -12.00   0.50    0.09    --  -86.25  30.00 150.00   50
 12  ω    -65.00 -13.00   0.50    0.09    --  -86.25  61.00 -30.00  104
 13  ω    -57.00 -27.00   0.50    0.05    --  -47.45  57.00  30.00   60
 14  ω    -21.00  22.00   0.50    0.05    --  -47.45  57.00  30.00   86
 15  ω    -61.00  22.00   0.50    0.05    --  -47.45  57.00 150.00  166
 16  ω    -32.00  26.00   0.50    0.05    --  -47.45  38.00 -90.00  116
 17  ω     38.00  99.00   0.50    0.09    --  107.75 -77.00 120.00  122
 18  ω     35.00  70.00   0.50    0.09    --  107.75 -77.00 150.00   70
 19  ω     39.00  89.00   0.50    0.09    --  107.75 -77.00 -30.00  100
 20  ω     38.00  67.00   0.50    0.09    --  107.75 -77.00-120.00   58
 21  ω     73.00  99.00   0.50    0.09    --  107.75 -77.00-120.00   52
 22  ω     65.00 100.00   0.50    0.09    --  107.75 -77.00 -90.00   70
 23  ω     43.00  70.00   0.50    0.09    --  107.75 -61.00-120.00   54
 24  ω     39.00  68.00   0.50    0.09    --  107.75 -61.00-180.00   58
 25  ω     38.00  71.00   0.50    0.09    --  107.75 -61.00 -90.00   66
 26  ω     38.00  64.00   0.50    0.09    --  107.75 -61.00 -30.00   52
 27  ω     35.00  71.00   0.50    0.09    --  107.75 -61.00  60.00   72
 28  ω     36.00  67.00   0.50    0.09    --  107.75 -61.00   0.00   62
 29  ω     72.00 103.00   0.50    0.09    --  107.75 -94.00 -60.00   62
 30  ω     43.00  77.00   0.50    0.09    --  107.75-125.00-150.00   68
 31  ω     41.00  82.00   0.50    0.05    --   47.45-125.00-120.00   82
 32  ω     87.00 112.00   0.50    0.09    --  107.75-125.00-150.00   50
 33  ω     49.00 110.00   0.50    0.09    --  107.75-125.00  60.00  122
 34  ω     63.00 112.00   0.50    0.09    --  107.75-125.00 120.00   98
 35  ω     70.00 112.00   0.50    0.09    --  107.75-125.00 150.00   84
 36  ω     36.00  66.00   0.50    0.09    --  107.75-125.00 150.00   60
 37  ω     69.00 106.00   0.50    0.09    --  107.75 -94.00 -30.00   74
 38  ω     37.00  65.00   0.50    0.09    --  107.75 -94.00-120.00   56
 39  ω     53.00 104.00   0.50    0.09    --  107.75 -94.00-150.00  102
 40  ω     69.00 105.00   0.50    0.09    --  107.75 -94.00-180.00   72
 41  ω     71.00 105.00   0.50    0.09    --  107.75 -94.00-120.00   68
 42  ω     44.00  69.00   0.50    0.09    --  107.75 -94.00 -90.00   50
 43  ω     35.00 106.00   0.50    0.09    --  107.75 -94.00  60.00  142
 44  ω     80.00 105.00   0.50    0.09    --  107.75 -94.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0233941000
_diffrn_orient_matrix_UB_12      0.0127146000
_diffrn_orient_matrix_UB_13      0.1243282000
_diffrn_orient_matrix_UB_21      -0.0378076000
_diffrn_orient_matrix_UB_22      -0.1856062000
_diffrn_orient_matrix_UB_23      -0.0058113000
_diffrn_orient_matrix_UB_31      0.1192376000
_diffrn_orient_matrix_UB_32      -0.0562619000
_diffrn_orient_matrix_UB_33      0.0475016000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2277
_reflns_number_total             2376
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2376
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0299
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0408P)²+0.4950P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0801
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cl1 Cl 0.14595(2) 0.33927(4) 0.86104(2) 0.02014(11) Uani 1 1 d . . . . .
N1 N 0.27431(8) 0.59306(13) 0.39920(9) 0.0168(2) Uani 1 1 d . . . . .
N2 N 0.06879(9) 0.58753(14) 0.64024(10) 0.0183(2) Uani 1 1 d . . . . .
H2A H 0.0070(16) 0.645(2) 0.6312(16) 0.028(4) Uiso 1 1 d . . . . .
H2B H 0.0827(15) 0.512(3) 0.6928(17) 0.029(5) Uiso 1 1 d . . . . .
N3 N 0.01717(9) 0.79461(16) 0.44070(10) 0.0216(2) Uani 1 1 d . . . . .
H3A H 0.0223(16) 0.889(3) 0.3981(18) 0.040(5) Uiso 1 1 d . . . . .
H3B H -0.0167(16) 0.818(2) 0.5038(18) 0.032(5) Uiso 1 1 d . . . . .
N4 N 0.44426(9) 0.68561(14) 0.35976(10) 0.0204(2) Uani 1 1 d . . . . .
N5 N 0.36428(10) 0.53816(16) 0.01287(10) 0.0217(2) Uani 1 1 d . . . . .
H5A H 0.2998(16) 0.500(2) -0.0204(16) 0.030(5) Uiso 1 1 d . . . . .
H5B H 0.4027(17) 0.586(3) -0.0345(19) 0.041(5) Uiso 1 1 d . . . . .
N6 N 0.21467(9) 0.46995(15) 0.16889(10) 0.0202(2) Uani 1 1 d . . . . .
H6A H 0.1905(15) 0.405(3) 0.2244(17) 0.033(5) Uiso 1 1 d . . . . .
H6B H 0.2096(15) 0.420(2) 0.1009(18) 0.031(5) Uiso 1 1 d . . . . .
C1 C 0.30351(10) 0.50372(17) 0.49796(11) 0.0188(3) Uani 1 1 d . . . . .
H1 H 0.3721(14) 0.445(2) 0.5073(14) 0.019(4) Uiso 1 1 d . . . . .
C2 C 0.23548(10) 0.50048(17) 0.57864(11) 0.0192(3) Uani 1 1 d . . . . .
H2 H 0.2596(14) 0.439(2) 0.6545(16) 0.027(4) Uiso 1 1 d . . . . .
C3 C 0.13646(10) 0.59300(15) 0.56242(10) 0.0164(3) Uani 1 1 d . . . . .
C4 C 0.11115(10) 0.69562(16) 0.46092(11) 0.0170(2) Uani 1 1 d . . . . .
C5 C 0.18017(11) 0.68677(16) 0.38131(11) 0.0180(3) Uani 1 1 d . . . . .
H5 H 0.1660(14) 0.746(2) 0.3101(16) 0.025(4) Uiso 1 1 d . . . . .
C6 C 0.34882(10) 0.61003(16) 0.31677(11) 0.0174(3) Uani 1 1 d . . . . .
C7 C 0.31454(10) 0.55348(16) 0.20400(11) 0.0171(3) Uani 1 1 d . . . . .
C8 C 0.38692(10) 0.59054(16) 0.12521(11) 0.0183(3) Uani 1 1 d . . . . .
C9 C 0.48613(11) 0.67297(16) 0.16832(12) 0.0204(3) Uani 1 1 d . . . . .
H9 H 0.5375(15) 0.695(2) 0.1160(16) 0.032(5) Uiso 1 1 d . . . . .
C10 C 0.51224(11) 0.71373(17) 0.28397(12) 0.0210(3) Uani 1 1 d . . . . .
H10 H 0.5813(14) 0.767(2) 0.3157(15) 0.025(4) Uiso 1 1 d . . . . .


_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.
;
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
N1 C1 1.3529(17) . ?
N1 C5 1.3603(17) . ?
N1 C6 1.4511(16) . ?
N2 H2A 0.88(2) . ?
N2 H2B 0.86(2) . ?
N2 C3 1.3401(16) . ?
N3 H3A 0.90(2) . ?
N3 H3B 0.93(2) . ?
N3 C4 1.3824(17) . ?
N4 C6 1.3355(17) . ?
N4 C10 1.3421(17) . ?
N5 H5A 0.88(2) . ?
N5 H5B 0.88(2) . ?
N5 C8 1.3647(17) . ?
N6 H6A 0.92(2) . ?
N6 H6B 0.88(2) . ?
N6 C7 1.3926(16) . ?
C1 H1 0.954(17) . ?
C1 C2 1.3696(18) . ?
C2 H2 1.012(18) . ?
C2 C3 1.4054(18) . ?
C3 C4 1.4318(18) . ?
C4 C5 1.3702(18) . ?
C5 H5 0.947(18) . ?
C6 C7 1.3921(18) . ?
C7 C8 1.4223(17) . ?
C8 C9 1.3983(19) . ?
C9 H9 0.971(19) . ?
C9 C10 1.379(2) . ?
C10 H10 0.964(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
C1 N1 C5 120.62(11) . . ?
C1 N1 C6 121.12(11) . . ?
C5 N1 C6 117.76(11) . . ?
H2A N2 H2B 120.8(17) . . ?
C3 N2 H2A 121.9(12) . . ?
C3 N2 H2B 116.4(13) . . ?
H3A N3 H3B 111.1(18) . . ?
C4 N3 H3A 115.2(13) . . ?
C4 N3 H3B 117.0(12) . . ?
C6 N4 C10 115.58(11) . . ?
H5A N5 H5B 114.4(18) . . ?
C8 N5 H5A 123.6(12) . . ?
C8 N5 H5B 116.2(14) . . ?
H6A N6 H6B 114.2(17) . . ?
C7 N6 H6A 115.7(11) . . ?
C7 N6 H6B 113.6(12) . . ?
N1 C1 H1 116.8(10) . . ?
N1 C1 C2 120.03(12) . . ?
C2 C1 H1 123.1(10) . . ?
C1 C2 H2 119.8(10) . . ?
C1 C2 C3 121.06(12) . . ?
C3 C2 H2 118.9(10) . . ?
N2 C3 C2 121.15(12) . . ?
N2 C3 C4 121.06(11) . . ?
C2 C3 C4 117.79(11) . . ?
N3 C4 C3 121.26(11) . . ?
C5 C4 N3 120.71(12) . . ?
C5 C4 C3 117.96(11) . . ?
N1 C5 C4 122.30(12) . . ?
N1 C5 H5 115.2(10) . . ?
C4 C5 H5 122.5(10) . . ?
N4 C6 N1 113.88(11) . . ?
N4 C6 C7 127.15(12) . . ?
C7 C6 N1 118.93(11) . . ?
N6 C7 C8 121.69(11) . . ?
C6 C7 N6 122.64(11) . . ?
C6 C7 C8 115.65(11) . . ?
N5 C8 C7 121.42(12) . . ?
N5 C8 C9 120.65(12) . . ?
C9 C8 C7 117.80(12) . . ?
C8 C9 H9 118.5(11) . . ?
C10 C9 C8 120.29(12) . . ?
C10 C9 H9 121.1(11) . . ?
N4 C10 C9 123.37(12) . . ?
N4 C10 H10 115.2(10) . . ?
C9 C10 H10 121.4(10) . . ?

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_hbond_publ_flag
N2 H2A Cl1 0.88(2) 2.44(2) 3.3074(12) 168.4(16) 2_556 yes
N2 H2B Cl1 0.86(2) 2.42(2) 3.2615(12) 168.7(17) . yes
N3 H3A Cl1 0.90(2) 2.72(2) 3.5103(13) 146.7(16) 4_575 yes
N3 H3B Cl1 0.93(2) 2.44(2) 3.3475(12) 164.8(16) 2_556 yes
N5 H5A Cl1 0.88(2) 2.49(2) 3.3462(13) 165.2(17) 1_554 yes
N5 H5B N4 0.88(2) 2.30(2) 3.1007(16) 151.2(19) 4_575 yes
N6 H6A Cl1 0.92(2) 2.64(2) 3.5331(12) 166.0(16) 4_565 yes
C5 H5 N2 0.947(18) 2.514(18) 3.4259(17) 161.6(14) 4_575 yes

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
N1 C1 C2 C3 -1.9(2) . . . . ?
N1 C6 C7 N6 -4.79(19) . . . . ?
N1 C6 C7 C8 173.54(11) . . . . ?
N2 C3 C4 N3 1.11(19) . . . . ?
N2 C3 C4 C5 -175.80(11) . . . . ?
N3 C4 C5 N1 178.82(12) . . . . ?
N4 C6 C7 N6 177.44(12) . . . . ?
N4 C6 C7 C8 -4.2(2) . . . . ?
N5 C8 C9 C10 -174.92(12) . . . . ?
N6 C7 C8 N5 -3.41(19) . . . . ?
N6 C7 C8 C9 -179.23(11) . . . . ?
C1 N1 C5 C4 0.03(19) . . . . ?
C1 N1 C6 N4 -60.75(16) . . . . ?
C1 N1 C6 C7 121.19(13) . . . . ?
C1 C2 C3 N2 178.75(12) . . . . ?
C1 C2 C3 C4 -2.29(18) . . . . ?
C2 C3 C4 N3 -177.85(12) . . . . ?
C2 C3 C4 C5 5.24(17) . . . . ?
C3 C4 C5 N1 -4.25(19) . . . . ?
C5 N1 C1 C2 3.15(19) . . . . ?
C5 N1 C6 N4 111.19(13) . . . . ?
C5 N1 C6 C7 -66.87(16) . . . . ?
C6 N1 C1 C2 174.86(12) . . . . ?
C6 N1 C5 C4 -171.95(12) . . . . ?
C6 N4 C10 C9 1.8(2) . . . . ?
C6 C7 C8 N5 178.25(12) . . . . ?
C6 C7 C8 C9 2.43(17) . . . . ?
C7 C8 C9 C10 0.94(19) . . . . ?
C8 C9 C10 N4 -3.3(2) . . . . ?
C10 N4 C6 N1 -175.71(11) . . . . ?
C10 N4 C6 C7 2.2(2) . . . . ?

_olex2_exptl_crystal_mounting_method mounted
_olex2_submission_original_sample_id P4
_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 1.177
_oxdiff_exptl_absorpt_empirical_full_min 0.839
####################################################################### 
# 
# 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_rwg2021nov_p8
_database_code_depnum_ccdc_archive 'CCDC 2227188'
loop_
_audit_author_name
_audit_author_address
'Gable R.W.'
;University of Melbourne
Australia
;
_audit_update_record             
;
2022-12-17 deposited with the CCDC.	2023-12-07 downloaded from the CCDC.
;
_audit_creation_date             2021-12-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
robertwg@unimelb.edu.au
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H14 Cl2 N6 Zn'
_chemical_formula_sum            'C10 H14 Cl2 N6 Zn'
_chemical_formula_weight         354.54
_chemical_melting_point          ?
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5911(15)
_cell_length_b                   8.0921(16)
_cell_length_c                   11.880(2)
_cell_angle_alpha                77.36(3)
_cell_angle_beta                 80.01(3)
_cell_angle_gamma                86.56(3)
_cell_volume                     701.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    339
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      21.65
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   0.815
_shelx_estimated_absorpt_T_min   0.815
_exptl_absorpt_coefficient_mu    2.127
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.4798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   
;
  T_min & T_max are not reported by XDS, the values from sadabs (Bruker, 2001)
  are used instead
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             360
_exptl_crystal_recrystallization_method 
'grown by vapour diffusion of diethyl ether into acetonitrile/methanol'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.833
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22450
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.833
_diffrn_reflns_theta_full        25.249
_diffrn_reflns_theta_max         29.228
_diffrn_reflns_theta_min         1.781
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.833
_diffrn_measurement_detector_type 'Dectris Eiger2 9M'
_diffrn_measurement_device_type  'MX1 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71092
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2884
_reflns_number_total             3174
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.031
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3174
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0829P)²+0.0791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1118
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.25150(3) 0.80303(3) 0.76561(2) 0.02635(13) Uani 1 1 d . . . . .
Cl1 Cl 0.00634(7) 0.83351(7) 0.89868(5) 0.02951(16) Uani 1 1 d . . . . .
Cl2 Cl 0.45856(8) 1.00448(7) 0.71474(5) 0.02983(16) Uani 1 1 d . . . . .
N1 N 0.1546(3) 0.7635(2) 0.62612(16) 0.0279(4) Uani 1 1 d . . . . .
N2 N -0.2777(3) 0.8035(3) 0.52139(19) 0.0329(4) Uani 1 1 d . . . . .
H2A H -0.309(4) 0.868(4) 0.449(3) 0.040 Uiso 1 1 d . U . . .
H2B H -0.327(4) 0.857(4) 0.575(3) 0.040 Uiso 1 1 d . U . . .
N3 N -0.0516(3) 0.6973(3) 0.33629(19) 0.0338(5) Uani 1 1 d . . . . .
H3A H 0.005(4) 0.645(4) 0.283(3) 0.041 Uiso 1 1 d . U . . .
H3B H -0.157(5) 0.709(4) 0.334(3) 0.041 Uiso 1 1 d . U . . .
N4 N 0.3882(3) 0.5893(2) 0.82668(16) 0.0274(4) Uani 1 1 d . . . . .
N5 N 0.8419(3) 0.4440(3) 0.87930(17) 0.0279(4) Uani 1 1 d . . . . .
H5A H 0.868(4) 0.376(4) 0.940(3) 0.033 Uiso 1 1 d . U . . .
H5B H 0.871(4) 0.540(4) 0.879(3) 0.033 Uiso 1 1 d . U . . .
N6 N 0.6644(3) 0.1331(3) 0.9205(2) 0.0331(5) Uani 1 1 d . . . . .
H6A H 0.776(5) 0.131(4) 0.915(3) 0.040 Uiso 1 1 d . U . . .
H6B H 0.628(4) 0.050(5) 0.911(3) 0.040 Uiso 1 1 d . U . . .
C1 C -0.0197(3) 0.7971(3) 0.6170(2) 0.0295(5) Uani 1 1 d . . . . .
H1 H -0.094442 0.837665 0.678539 0.035 Uiso 1 1 calc R U . . .
C2 C -0.0958(3) 0.7758(3) 0.52343(19) 0.0277(5) Uani 1 1 d . . . . .
C3 C 0.0162(3) 0.7168(3) 0.4311(2) 0.0290(5) Uani 1 1 d . . . . .
C4 C 0.1966(3) 0.6828(3) 0.4412(2) 0.0312(5) Uani 1 1 d . . . . .
H4 H 0.275659 0.642868 0.381111 0.037 Uiso 1 1 calc R U . . .
C5 C 0.2591(3) 0.7072(3) 0.5382(2) 0.0311(5) Uani 1 1 d . . . . .
H5 H 0.381903 0.683083 0.543238 0.037 Uiso 1 1 calc R U . . .
C6 C 0.5615(3) 0.5869(3) 0.83979(19) 0.0266(4) Uani 1 1 d . . . . .
H6 H 0.619686 0.691998 0.825605 0.032 Uiso 1 1 calc R U . . .
C7 C 0.6588(3) 0.4396(3) 0.87278(18) 0.0254(4) Uani 1 1 d . . . . .
C8 C 0.5742(3) 0.2833(3) 0.89130(19) 0.0271(4) Uani 1 1 d . . . . .
C9 C 0.3930(3) 0.2869(3) 0.8820(2) 0.0291(5) Uani 1 1 d . . . . .
H9 H 0.329813 0.184322 0.897924 0.035 Uiso 1 1 calc R U . . .
C10 C 0.3064(3) 0.4400(3) 0.8495(2) 0.0271(4) Uani 1 1 d . . . . .
H10 H 0.183420 0.440093 0.842922 0.033 Uiso 1 1 calc R U . . .


_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.
;
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 Cl1 2.2624(10) . ?
Zn1 Cl2 2.2449(10) . ?
Zn1 N1 2.018(2) . ?
Zn1 N4 2.023(2) . ?
N1 C1 1.353(3) . ?
N1 C5 1.344(3) . ?
N2 H2A 0.96(3) . ?
N2 H2B 0.87(3) . ?
N2 C2 1.389(3) . ?
N3 H3A 0.87(3) . ?
N3 H3B 0.80(3) . ?
N3 C3 1.359(3) . ?
N4 C6 1.350(3) . ?
N4 C10 1.344(3) . ?
N5 H5A 0.85(3) . ?
N5 H5B 0.82(3) . ?
N5 C7 1.408(3) . ?
N6 H6A 0.84(4) . ?
N6 H6B 0.78(3) . ?
N6 C8 1.366(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.385(3) . ?
C2 C3 1.417(3) . ?
C3 C4 1.401(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.382(3) . ?
C7 C8 1.410(3) . ?
C8 C9 1.397(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.377(3) . ?
C10 H10 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
Cl2 Zn1 Cl1 119.22(3) . . ?
N1 Zn1 Cl1 104.87(6) . . ?
N1 Zn1 Cl2 112.06(6) . . ?
N1 Zn1 N4 106.67(8) . . ?
N4 Zn1 Cl1 109.29(6) . . ?
N4 Zn1 Cl2 104.18(6) . . ?
C1 N1 Zn1 120.42(16) . . ?
C5 N1 Zn1 122.10(16) . . ?
C5 N1 C1 117.5(2) . . ?
H2A N2 H2B 106(3) . . ?
C2 N2 H2A 115.7(18) . . ?
C2 N2 H2B 111(2) . . ?
H3A N3 H3B 112(3) . . ?
C3 N3 H3A 124(2) . . ?
C3 N3 H3B 121(2) . . ?
C6 N4 Zn1 123.44(16) . . ?
C10 N4 Zn1 118.73(15) . . ?
C10 N4 C6 117.72(19) . . ?
H5A N5 H5B 109(3) . . ?
C7 N5 H5A 111(2) . . ?
C7 N5 H5B 111(2) . . ?
H6A N6 H6B 113(3) . . ?
C8 N6 H6A 120(2) . . ?
C8 N6 H6B 120(2) . . ?
N1 C1 H1 118.0 . . ?
N1 C1 C2 123.9(2) . . ?
C2 C1 H1 118.0 . . ?
N2 C2 C3 120.4(2) . . ?
C1 C2 N2 121.6(2) . . ?
C1 C2 C3 118.0(2) . . ?
N3 C3 C2 120.1(2) . . ?
N3 C3 C4 122.2(2) . . ?
C4 C3 C2 117.7(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.9(2) . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 123.0(2) . . ?
N1 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
N4 C6 H6 118.3 . . ?
N4 C6 C7 123.4(2) . . ?
C7 C6 H6 118.3 . . ?
N5 C7 C8 120.3(2) . . ?
C6 C7 N5 121.0(2) . . ?
C6 C7 C8 118.5(2) . . ?
N6 C8 C7 121.4(2) . . ?
N6 C8 C9 120.9(2) . . ?
C9 C8 C7 117.7(2) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.7(2) . . ?
C10 C9 H9 120.2 . . ?
N4 C10 C9 122.9(2) . . ?
N4 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?

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_hbond_publ_flag
N2 H2A Cl2 0.96(3) 2.43(3) 3.368(2) 166(2) 2_576 yes
N2 H2B Cl2 0.87(3) 2.55(3) 3.403(3) 166(3) 1_455 yes
N3 H3A N5 0.87(3) 2.31(3) 3.170(3) 169(3) 2_666 yes
N5 H5A Cl1 0.85(3) 2.54(3) 3.388(2) 171(3) 2_667 yes
N5 H5B Cl1 0.82(3) 2.71(3) 3.527(2) 171(3) 1_655 yes
N6 H6A Cl1 0.84(4) 2.91(3) 3.459(2) 125(3) 1_645 yes
N6 H6B Cl2 0.78(3) 2.95(3) 3.484(3) 128(3) 1_545 yes
C1 H1 Cl1 0.95 2.84 3.463(3) 123.9 . yes
C6 H6 Cl2 0.95 2.89 3.482(3) 121.5 . yes
C10 H10 N5 0.95 2.55 3.481(3) 165.6 1_455 yes

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 N1 C1 C2 179.02(18) . . . . ?
Zn1 N1 C5 C4 -178.61(18) . . . . ?
Zn1 N4 C6 C7 -174.76(16) . . . . ?
Zn1 N4 C10 C9 174.47(17) . . . . ?
N1 C1 C2 N2 176.5(2) . . . . ?
N1 C1 C2 C3 -0.6(4) . . . . ?
N2 C2 C3 N3 4.2(3) . . . . ?
N2 C2 C3 C4 -176.7(2) . . . . ?
N3 C3 C4 C5 178.9(2) . . . . ?
N4 C6 C7 N5 176.7(2) . . . . ?
N4 C6 C7 C8 1.4(3) . . . . ?
N5 C7 C8 N6 2.7(3) . . . . ?
N5 C7 C8 C9 -179.1(2) . . . . ?
N6 C8 C9 C10 -178.4(2) . . . . ?
C1 N1 C5 C4 0.0(3) . . . . ?
C1 C2 C3 N3 -178.6(2) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
C3 C4 C5 N1 -0.1(4) . . . . ?
C5 N1 C1 C2 0.4(3) . . . . ?
C6 N4 C10 C9 -1.9(3) . . . . ?
C6 C7 C8 N6 178.0(2) . . . . ?
C6 C7 C8 C9 -3.8(3) . . . . ?
C7 C8 C9 C10 3.4(3) . . . . ?
C8 C9 C10 N4 -0.5(3) . . . . ?
C10 N4 C6 C7 1.4(3) . . . . ?

_olex2_exptl_crystal_mounting_method mounted
_olex2_submission_original_sample_id P8
_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_rwg2022_28sm7gau
_database_code_depnum_ccdc_archive 'CCDC 2239363'
loop_
_audit_author_name
_audit_author_address
'Gable Robert W.'
;University of Melbourne
Australia
;
_audit_update_record             
;
2023-02-01 deposited with the CCDC.	2023-12-07 downloaded from the CCDC.
;
_audit_creation_date             2022-10-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
robertwg@unimelb.edu.au
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl O4, C10 H13 N6'
_chemical_formula_sum            'C10 H13 Cl N6 O4'
_chemical_formula_weight         316.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C10 H13 N6 Cl O4'
_chemical_oxdiff_usercomment     P190
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'

_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.
;
_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'
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                   11.0259(7)
_cell_length_b                   9.9993(6)
_cell_length_c                   12.2385(9)
_cell_angle_alpha                90
_cell_angle_beta                 104.108(8)
_cell_angle_gamma                90
_cell_volume                     1308.62(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2971
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      30.3360
_cell_measurement_theta_min      2.6440
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.826
_exptl_absorpt_coefficient_mu    0.321
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.70a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             656
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 0 0.0270
1 1 0 0.0270
-1 1 0 0.0280
1 -1 0 0.0280
-1 1 -3 0.2270
1 -1 3 0.2270

_exptl_crystal_recrystallization_method 
'grown by slow evaporation from methanol/acetonitrile'
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.054
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0000 -1.0000 0.0000 -0.0881 0.0370 0.0172
1.0000 1.0000 -0.0000 0.0881 -0.0370 -0.0172
-0.9989 0.9964 -0.0022 -0.0286 -0.0475 -0.0795
0.9989 -0.9964 0.0022 0.0286 0.0475 0.0795
-0.9982 0.9991 -2.9971 -0.1063 -0.1896 -0.0032
0.9982 -0.9991 2.9971 0.1063 0.1896 0.0032

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_Laue_measured_fraction_full 0.926
_diffrn_reflns_Laue_measured_fraction_max 0.697
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5297
_diffrn_reflns_point_group_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.697
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.748
_diffrn_reflns_theta_min         2.663
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.697
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00 -10.00   0.50   15.92    --    6.73 -19.00  30.00   52
  2  ω     -6.00  80.00   0.50   15.92    --    6.73  38.00-150.00  172
  3  ω    -10.00  15.00   0.50   15.92    --    6.73 -99.00  60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0583045000
_diffrn_orient_matrix_UB_12      0.0297767000
_diffrn_orient_matrix_UB_13      0.0259797000
_diffrn_orient_matrix_UB_21      0.0052489000
_diffrn_orient_matrix_UB_22      -0.0422651000
_diffrn_orient_matrix_UB_23      0.0474085000
_diffrn_orient_matrix_UB_31      0.0312729000
_diffrn_orient_matrix_UB_32      -0.0484793000
_diffrn_orient_matrix_UB_33      -0.0254972000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2302
_reflns_number_total             3093
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         3093
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0564
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0841P)²+0.4136P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1488
_refine_ls_wR_factor_ref         0.1672
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
2. Restrained distances
 N2-H2A
 0.87 with sigma of 0.005
 N2-H2B
 0.87 with sigma of 0.005
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C9(H9), C10(H10)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cl1 Cl 0.65548(6) 0.18430(6) 0.74605(5) 0.0237(2) Uani 1 1 d . . . . .
O1 O 0.7222(2) 0.1458(3) 0.8578(2) 0.0474(7) Uani 1 1 d . . . . .
O2 O 0.5591(2) 0.0884(2) 0.70197(19) 0.0389(5) Uani 1 1 d . . . . .
O3 O 0.7427(2) 0.1940(2) 0.67530(19) 0.0365(5) Uani 1 1 d . . . . .
O4 O 0.60012(18) 0.3136(2) 0.75203(17) 0.0293(5) Uani 1 1 d . . . . .
N1 N 0.22499(19) 0.3536(2) 0.22778(18) 0.0202(4) Uani 1 1 d . . . . .
N2 N 0.4027(2) 0.4112(3) 0.56079(19) 0.0279(5) Uani 1 1 d D . . . .
H2A H 0.387(3) 0.4852(18) 0.592(3) 0.033 Uiso 1 1 d D U . . .
H2B H 0.464(2) 0.356(3) 0.584(3) 0.033 Uiso 1 1 d D U . . .
N3 N 0.4630(3) 0.1895(3) 0.4494(2) 0.0338(6) Uani 1 1 d . . . . .
H3A H 0.449(3) 0.160(4) 0.516(3) 0.041 Uiso 1 1 d . U . . .
H3B H 0.480(3) 0.119(4) 0.410(3) 0.041 Uiso 1 1 d . U . . .
N4 N 0.0793(2) 0.2182(2) 0.10598(18) 0.0222(5) Uani 1 1 d . . . . .
N5 N 0.1017(2) 0.4478(2) -0.17580(19) 0.0231(5) Uani 1 1 d . . . . .
H5A H 0.085(3) 0.405(4) -0.237(3) 0.028 Uiso 1 1 d . U . . .
N6 N 0.2541(2) 0.5120(3) 0.0409(2) 0.0266(5) Uani 1 1 d . . . . .
H6A H 0.284(3) 0.540(3) 0.106(3) 0.026(8) Uiso 1 1 d . . . . .
H6B H 0.247(3) 0.570(4) -0.005(3) 0.032(9) Uiso 1 1 d . . . . .
C1 C 0.2000(3) 0.4641(3) 0.2824(2) 0.0242(5) Uani 1 1 d . . . . .
H1 H 0.140614 0.527287 0.243480 0.029 Uiso 1 1 calc R U . . .
C2 C 0.2591(2) 0.4857(3) 0.3927(2) 0.0241(6) Uani 1 1 d . . . . .
H2 H 0.241327 0.564427 0.429433 0.029 Uiso 1 1 calc R U . . .
C3 C 0.3460(2) 0.3928(3) 0.4524(2) 0.0225(5) Uani 1 1 d . . . . .
C4 C 0.3710(2) 0.2769(3) 0.3935(2) 0.0218(5) Uani 1 1 d . . . . .
C5 C 0.3096(2) 0.2614(3) 0.2828(2) 0.0213(5) Uani 1 1 d . . . . .
H5 H 0.326167 0.184579 0.243089 0.026 Uiso 1 1 calc R U . . .
C6 C 0.1537(2) 0.3255(3) 0.1137(2) 0.0198(5) Uani 1 1 d . . . . .
C7 C 0.1681(2) 0.4077(2) 0.0263(2) 0.0188(5) Uani 1 1 d . . . . .
H5B H 0.156(3) 0.502(4) -0.170(3) 0.023 Uiso 1 1 d . U . . .
C8 C 0.0962(2) 0.3733(3) -0.0831(2) 0.0201(5) Uani 1 1 d . . . . .
C9 C 0.0176(2) 0.2620(3) -0.0932(2) 0.0213(5) Uani 1 1 d . . . . .
H9 H -0.031695 0.236526 -0.165134 0.026 Uiso 1 1 calc R U . . .
C10 C 0.0114(2) 0.1888(3) 0.0014(2) 0.0241(6) Uani 1 1 d . . . . .
H10 H -0.043389 0.114087 -0.007960 0.029 Uiso 1 1 calc R U . . .


_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.
;
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
Cl1 O1 1.438(2) . ?
Cl1 O2 1.436(2) . ?
Cl1 O3 1.445(2) . ?
Cl1 O4 1.439(2) . ?
N1 C1 1.354(3) . ?
N1 C5 1.366(3) . ?
N1 C6 1.453(3) . ?
N2 H2A 0.869(5) . ?
N2 H2B 0.869(5) . ?
N2 C3 1.334(4) . ?
N3 H3A 0.91(4) . ?
N3 H3B 0.91(4) . ?
N3 C4 1.387(4) . ?
N4 C6 1.340(3) . ?
N4 C10 1.349(4) . ?
N5 H5A 0.85(3) . ?
N5 H5B 0.79(3) . ?
N5 C8 1.370(3) . ?
N6 H6A 0.83(4) . ?
N6 H6B 0.80(4) . ?
N6 C7 1.392(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.366(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.405(4) . ?
C3 C4 1.427(4) . ?
C4 C5 1.368(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(4) . ?
C7 C8 1.422(4) . ?
C8 C9 1.397(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(4) . ?
C10 H10 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
O1 Cl1 O3 109.07(14) . . ?
O1 Cl1 O4 108.50(15) . . ?
O2 Cl1 O1 109.80(15) . . ?
O2 Cl1 O3 111.06(13) . . ?
O2 Cl1 O4 109.57(13) . . ?
O4 Cl1 O3 108.80(12) . . ?
C1 N1 C5 120.3(2) . . ?
C1 N1 C6 120.3(2) . . ?
C5 N1 C6 119.2(2) . . ?
H2A N2 H2B 129(3) . . ?
C3 N2 H2A 117(2) . . ?
C3 N2 H2B 112(2) . . ?
H3A N3 H3B 109(4) . . ?
C4 N3 H3A 113(2) . . ?
C4 N3 H3B 117(2) . . ?
C6 N4 C10 115.5(2) . . ?
H5A N5 H5B 115(3) . . ?
C8 N5 H5A 114(2) . . ?
C8 N5 H5B 119(2) . . ?
H6A N6 H6B 112(4) . . ?
C7 N6 H6A 118(2) . . ?
C7 N6 H6B 120(3) . . ?
N1 C1 H1 119.6 . . ?
N1 C1 C2 120.8(2) . . ?
C2 C1 H1 119.6 . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.6(2) . . ?
C3 C2 H2 119.7 . . ?
N2 C3 C2 121.4(3) . . ?
N2 C3 C4 120.8(3) . . ?
C2 C3 C4 117.8(2) . . ?
N3 C4 C3 118.1(3) . . ?
C5 C4 N3 122.9(3) . . ?
C5 C4 C3 118.9(2) . . ?
N1 C5 C4 121.7(2) . . ?
N1 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
N4 C6 N1 113.7(2) . . ?
N4 C6 C7 127.1(2) . . ?
C7 C6 N1 119.3(2) . . ?
N6 C7 C8 120.6(2) . . ?
C6 C7 N6 123.2(2) . . ?
C6 C7 C8 116.1(2) . . ?
N5 C8 C7 121.4(2) . . ?
N5 C8 C9 120.7(2) . . ?
C9 C8 C7 117.9(2) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(2) . . ?
C10 C9 H9 119.9 . . ?
N4 C10 C9 123.3(2) . . ?
N4 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?

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_hbond_publ_flag
N2 H2A O1 0.869(5) 2.183(13) 3.011(4) 159(3) 2_656 yes
N2 H2B O4 0.869(5) 2.27(3) 2.947(3) 135(3) . yes
N3 H3A O2 0.91(4) 2.42(4) 3.178(4) 142(3) . yes
N3 H3B O2 0.91(4) 2.46(4) 3.316(4) 158(3) 3_656 yes
N5 H5A N4 0.85(3) 2.26(4) 3.103(3) 169(3) 4_565 yes
N6 H6A O4 0.83(4) 2.39(4) 3.171(3) 157(3) 3_666 yes
N6 H6B O3 0.80(4) 2.45(4) 3.219(3) 161(3) 2_655 yes
C1 H1 N5 0.95 2.61 3.380(4) 138.6 3_565 yes

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
N1 C1 C2 C3 -0.9(4) . . . . ?
N1 C6 C7 N6 4.3(4) . . . . ?
N1 C6 C7 C8 179.4(2) . . . . ?
N2 C3 C4 N3 -5.1(4) . . . . ?
N2 C3 C4 C5 179.2(2) . . . . ?
N3 C4 C5 N1 -175.7(2) . . . . ?
N4 C6 C7 N6 -175.5(2) . . . . ?
N4 C6 C7 C8 -0.3(4) . . . . ?
N5 C8 C9 C10 -179.0(3) . . . . ?
N6 C7 C8 N5 -5.3(4) . . . . ?
N6 C7 C8 C9 175.8(2) . . . . ?
C1 N1 C5 C4 0.2(4) . . . . ?
C1 N1 C6 N4 -111.6(3) . . . . ?
C1 N1 C6 C7 68.6(3) . . . . ?
C1 C2 C3 N2 -178.7(2) . . . . ?
C1 C2 C3 C4 0.8(4) . . . . ?
C2 C3 C4 N3 175.5(2) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C3 C4 C5 N1 -0.3(4) . . . . ?
C5 N1 C1 C2 0.4(4) . . . . ?
C5 N1 C6 N4 62.6(3) . . . . ?
C5 N1 C6 C7 -117.2(3) . . . . ?
C6 N1 C1 C2 174.5(2) . . . . ?
C6 N1 C5 C4 -174.0(2) . . . . ?
C6 N4 C10 C9 0.7(4) . . . . ?
C6 C7 C8 N5 179.4(2) . . . . ?
C6 C7 C8 C9 0.5(3) . . . . ?
C7 C8 C9 C10 -0.1(4) . . . . ?
C8 C9 C10 N4 -0.5(4) . . . . ?
C10 N4 C6 N1 180.0(2) . . . . ?
C10 N4 C6 C7 -0.3(4) . . . . ?

_olex2_exptl_crystal_mounting_method mounted
_olex2_submission_original_sample_id P190
_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 20.432
_oxdiff_exptl_absorpt_empirical_full_min 0.220
_vrf_PLAT029_rwg2022_28sm7gau    
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .
RESPONSE: During data collection the crystal decomposed to give a powder 
          pattern. The affected frames were removed from processing.
;
####################################################################### 
# 
# 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_rwg2022_192_328m
_database_code_depnum_ccdc_archive 'CCDC 2227192'
loop_
_audit_author_name
_audit_author_address
'Gable R.W.'
;University of Melbourne
Australia
;
_audit_update_record             
;
2022-12-17 deposited with the CCDC.	2023-12-07 downloaded from the CCDC.
;
_audit_creation_date             2022-11-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
robertwg@unimelb.edu.au
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H13 N6, N O3'
_chemical_formula_sum            'C10 H13 N7 O3'
_chemical_formula_weight         279.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0037 0.0023 '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 0.0069 0.0046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0123 0.0084 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_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'
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                   11.921(2)
_cell_length_b                   9.2907(19)
_cell_length_c                   11.581(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.42(3)
_cell_angle_gamma                90
_cell_volume                     1209.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    165
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      13.69
_cell_measurement_theta_min      3.52
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_correction_T_min  0.6615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   
;
XDS does not report the values of _exptl_absorpt_correction_T_min and
_exptl_absorpt_correction_T_max.  Even though the data was processed by XDS
the values of the absorption corrections reported by SADABS are reported.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             584
_exptl_crystal_recrystallization_method 
'grown by slow evaporation from methanol/acetone '
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.923
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18189
_diffrn_reflns_point_group_measured_fraction_full 0.923
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        28.344
_diffrn_reflns_theta_max         28.344
_diffrn_reflns_theta_min         2.107
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_detector_type 'Dectris Eiger2 9M'
_diffrn_measurement_device_type  'MX1 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.82657
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1222
_reflns_number_total             1776
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         1776
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0793
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1934P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2294
_refine_ls_wR_factor_ref         0.2560
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Restrained distances
 C2-N3A
 1.35 with sigma of 0.01
 H10-H3AA_$5 = H10-H3AB_$5
 2.14 with sigma of 0.005
 C2-H3AA = C2-H3AB
 2.07 with sigma of 0.001
 N3A-H3AA = N3A-H3AB
 0.89 with sigma of 0.001
 H3AB-H3AA
 1.41 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(N7) = Uanis(N7A)
Uanis(O1) = Uanis(O1A)
Uanis(O2) = Uanis(O2A)
Uanis(O3) = Uanis(O3A)
4. Same fragment restrains
{O1, O2, O3, N7} sigma for 1-2: 0.01, 1-3: 0.04
as in
{O1A, O2A, O3A, N7A}
5. Others
 Sof(H4)=Sof(N3A)=Sof(H3AA)=Sof(H3AB)=1-FVAR(1)
 Sof(H2)=Sof(N3)=Sof(H3A)=Sof(H3B)=FVAR(1)
 Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(N7A)=1-FVAR(2)
 Sof(O1)=Sof(O2)=Sof(O3)=Sof(N7)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C9(H9), C10(H10)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
N1 N 0.7837(3) 0.3946(4) 0.3723(3) 0.0736(10) Uani 1 1 d . . . . .
N2 N 0.6280(4) 0.4521(4) 0.6360(3) 0.0762(11) Uani 1 1 d . . . . .
H2A H 0.652(4) 0.512(6) 0.700(5) 0.091 Uiso 1 1 d . U . . .
H2B H 0.563(5) 0.404(5) 0.637(4) 0.091 Uiso 1 1 d . U . . .
N4 N 0.9340(4) 0.2695(4) 0.3291(4) 0.0905(12) Uani 1 1 d . . . . .
N5 N 0.8547(4) 0.4656(4) -0.0135(3) 0.0783(11) Uani 1 1 d . . . . .
H5A H 0.894(4) 0.436(5) -0.063(5) 0.094 Uiso 1 1 d . U . . .
H5B H 0.801(5) 0.518(6) -0.046(5) 0.094 Uiso 1 1 d . U . . .
N6 N 0.7217(4) 0.5315(5) 0.1403(4) 0.0859(12) Uani 1 1 d . . . . .
H6A H 0.686(5) 0.557(6) 0.078(5) 0.103 Uiso 1 1 d . U . . .
H6B H 0.683(5) 0.546(6) 0.196(5) 0.103 Uiso 1 1 d . U . . .
C1 C 0.8249(4) 0.4976(5) 0.4591(4) 0.0803(13) Uani 1 1 d . . . . .
H1 H 0.890412 0.555737 0.459071 0.096 Uiso 1 1 calc R U . . .
C2 C 0.7736(4) 0.5183(4) 0.5453(4) 0.0793(13) Uani 1 1 d D . . . .
H2 H 0.802949 0.592248 0.604378 0.095 Uiso 0.807(12) 1 calc R U P A 1
C3 C 0.6783(4) 0.4337(4) 0.5502(4) 0.0717(12) Uani 1 1 d . . . . .
C4 C 0.6360(4) 0.3266(4) 0.4585(4) 0.0675(11) Uani 1 1 d . . . . .
H4 H 0.570536 0.267231 0.456610 0.081 Uiso 0.193(12) 1 calc R U P A 2
C5 C 0.6912(4) 0.3106(4) 0.3732(4) 0.0719(12) Uani 1 1 d . . . . .
H5 H 0.663690 0.238174 0.312420 0.086 Uiso 1 1 calc R U . . .
C6 C 0.8461(4) 0.3634(5) 0.2863(4) 0.0756(12) Uani 1 1 d . . . . .
C7 C 0.8107(4) 0.4335(4) 0.1746(4) 0.0704(11) Uani 1 1 d . . . . .
C8 C 0.8775(4) 0.3998(4) 0.0968(4) 0.0724(12) Uani 1 1 d . . . . .
C9 C 0.9699(4) 0.3028(5) 0.1383(4) 0.0800(13) Uani 1 1 d . . . . .
H9 H 1.017269 0.279844 0.089065 0.096 Uiso 1 1 calc R U . . .
C10 C 0.9934(5) 0.2391(5) 0.2521(5) 0.0939(16) Uani 1 1 d . . . . .
H10 H 1.055232 0.169611 0.277060 0.113 Uiso 1 1 calc DR U . . .
O1 O 0.4223(4) 0.1297(5) 0.6234(4) 0.0855(14) Uani 0.819(8) 1 d D . P B 1
O2 O 0.4215(9) 0.3472(10) 0.6930(9) 0.0739(16) Uani 0.819(8) 1 d D . P B 1
O3 O 0.2786(6) 0.1987(11) 0.6862(10) 0.085(2) Uani 0.819(8) 1 d D . P B 1
N7 N 0.3737(10) 0.2259(8) 0.6666(9) 0.0733(18) Uani 0.819(8) 1 d D . P B 1
N3 N 0.5403(4) 0.2436(5) 0.4550(5) 0.0771(17) Uani 0.807(12) 1 d . . P A 1
H3A H 0.528(5) 0.221(6) 0.526(6) 0.093 Uiso 0.807(12) 1 d . U P A 1
H3B H 0.510(5) 0.168(7) 0.408(6) 0.093 Uiso 0.807(12) 1 d . U P A 1
O1A O 0.4294(18) 0.203(2) 0.5802(19) 0.0855(14) Uani 0.181(8) 1 d D . P B 2
O2A O 0.439(5) 0.368(6) 0.716(5) 0.0739(16) Uani 0.181(8) 1 d D . P B 2
O3A O 0.310(5) 0.192(6) 0.687(6) 0.085(2) Uani 0.181(8) 1 d D . P B 2
N7A N 0.390(5) 0.257(5) 0.659(5) 0.0733(18) Uani 0.181(8) 1 d D . P B 2
N3A N 0.803(2) 0.6537(8) 0.6013(12) 0.130(12) Uani 0.193(12) 1 d D . P A 2
H3AA H 0.8003(15) 0.6807(17) 0.6740(16) 0.156 Uiso 0.193(12) 1 d D U P A 2
H3AB H 0.816(2) 0.7349(7) 0.5667(10) 0.156 Uiso 0.193(12) 1 d D U P A 2


_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.
;
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
N1 C1 1.357(6) . ?
N1 C5 1.354(5) . ?
N1 C6 1.456(5) . ?
N2 H2A 0.90(5) . ?
N2 H2B 0.90(5) . ?
N2 C3 1.332(5) . ?
N4 C6 1.327(6) . ?
N4 C10 1.339(6) . ?
N5 H5A 0.90(5) . ?
N5 H5B 0.80(5) . ?
N5 C8 1.359(6) . ?
N6 H6A 0.74(6) . ?
N6 H6B 0.92(6) . ?
N6 C7 1.353(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.347(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.397(6) . ?
C2 N3A 1.405(4) . ?
C3 C4 1.420(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.365(6) . ?
C4 N3 1.366(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(6) . ?
C7 C8 1.423(6) . ?
C8 C9 1.380(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(7) . ?
C10 H10 0.9500 . ?
O1 N7 1.255(7) . ?
O2 N7 1.254(7) . ?
O3 N7 1.253(7) . ?
N3 H3A 0.90(7) . ?
N3 H3B 0.89(7) . ?
O1A N7A 1.260(11) . ?
O2A N7A 1.256(12) . ?
O3A N7A 1.256(12) . ?
N3A H3AA 0.8907(11) . ?
N3A H3AB 0.8907(11) . ?

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
C1 N1 C6 120.4(4) . . ?
C5 N1 C1 119.7(4) . . ?
C5 N1 C6 119.6(3) . . ?
H2A N2 H2B 110(4) . . ?
C3 N2 H2A 127(3) . . ?
C3 N2 H2B 123(3) . . ?
C6 N4 C10 114.6(4) . . ?
H5A N5 H5B 113(5) . . ?
C8 N5 H5A 119(3) . . ?
C8 N5 H5B 127(4) . . ?
H6A N6 H6B 112(6) . . ?
C7 N6 H6A 130(5) . . ?
C7 N6 H6B 115(3) . . ?
N1 C1 H1 119.7 . . ?
C2 C1 N1 120.6(4) . . ?
C2 C1 H1 119.7 . . ?
C1 C2 H2 119.2 . . ?
C1 C2 C3 121.6(4) . . ?
C1 C2 N3A 111.3(7) . . ?
C3 C2 H2 119.2 . . ?
C3 C2 N3A 124.6(8) . . ?
N2 C3 C2 122.1(4) . . ?
N2 C3 C4 120.8(4) . . ?
C2 C3 C4 117.1(4) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.7(4) . . ?
C5 C4 H4 120.6 . . ?
C5 C4 N3 121.0(4) . . ?
N3 C4 C3 120.2(4) . . ?
N1 C5 C4 122.2(4) . . ?
N1 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
N4 C6 N1 113.3(4) . . ?
N4 C6 C7 128.1(4) . . ?
C7 C6 N1 118.6(4) . . ?
N6 C7 C6 123.9(4) . . ?
N6 C7 C8 120.8(4) . . ?
C6 C7 C8 115.3(4) . . ?
N5 C8 C7 121.1(4) . . ?
N5 C8 C9 120.5(4) . . ?
C9 C8 C7 118.3(4) . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.7(4) . . ?
C10 C9 H9 120.2 . . ?
N4 C10 C9 124.0(5) . . ?
N4 C10 H10 118.0 . . ?
C9 C10 H10 118.0 . . ?
O2 N7 O1 120.2(7) . . ?
O3 N7 O1 119.6(6) . . ?
O3 N7 O2 120.1(7) . . ?
C4 N3 H3A 120(4) . . ?
C4 N3 H3B 129(4) . . ?
H3A N3 H3B 102(5) . . ?
O2A N7A O1A 119(3) . . ?
O3A N7A O1A 120(3) . . ?
O3A N7A O2A 121(3) . . ?
C2 N3A H3AA 127.2(4) . . ?
C2 N3A H3AB 127.2(4) . . ?
H3AA N3A H3AB 104.63(17) . . ?

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_hbond_publ_flag
N2 H2A O3 0.90(5) 2.17(6) 3.034(12) 162(4) 2_656 yes
N2 H2A N7 0.90(5) 2.59(5) 3.424(10) 154(4) 2_656 yes
N2 H2A O3A 0.90(5) 2.07(8) 2.95(6) 165(5) 2_656 yes
N2 H2B O2 0.90(5) 2.06(5) 2.920(11) 158(4) . yes
N2 H2B O1A 0.90(5) 2.40(5) 3.22(2) 152(4) . yes
N2 H2B O2A 0.90(5) 2.01(7) 2.82(5) 149(4) . yes
N2 H2B N7A 0.90(5) 2.55(6) 3.45(4) 175(5) . yes
N5 H5A N4 0.90(5) 2.41(5) 3.184(6) 144(4) 4_565 yes
N5 H5B O3 0.80(5) 2.30(5) 3.017(11) 149(5) 2_655 yes
N5 H5B O3A 0.80(5) 2.36(8) 3.12(5) 158(5) 2_655 yes
N6 H6A O1 0.74(6) 2.36(6) 3.102(6) 177(6) 2_655 yes
N6 H6A O1A 0.74(6) 2.33(6) 3.04(2) 161(6) 2_655 yes
N6 H6B O2 0.92(6) 2.29(6) 3.179(10) 162(4) 3_666 yes
N6 H6B O2A 0.92(6) 2.19(7) 3.07(5) 161(5) 3_666 yes
N3 H3A O1 0.90(7) 2.13(7) 2.954(7) 152(5) . yes
N3 H3B O2 0.89(7) 2.36(6) 3.011(13) 130(5) 4_565 yes
N3A H3AA O3A 0.8907(11) 2.40(4) 3.19(4) 148(2) 2_656 yes

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
N1 C1 C2 C3 1.1(7) . . . . ?
N1 C1 C2 N3A -161.9(10) . . . . ?
N1 C6 C7 N6 0.8(7) . . . . ?
N1 C6 C7 C8 178.7(4) . . . . ?
N2 C3 C4 C5 -179.3(4) . . . . ?
N2 C3 C4 N3 2.0(6) . . . . ?
N4 C6 C7 N6 -177.8(5) . . . . ?
N4 C6 C7 C8 0.0(7) . . . . ?
N5 C8 C9 C10 178.7(4) . . . . ?
N6 C7 C8 N5 0.5(6) . . . . ?
N6 C7 C8 C9 177.8(4) . . . . ?
C1 N1 C5 C4 0.6(6) . . . . ?
C1 N1 C6 N4 85.8(5) . . . . ?
C1 N1 C6 C7 -93.1(5) . . . . ?
C1 C2 C3 N2 179.1(4) . . . . ?
C1 C2 C3 C4 -1.3(6) . . . . ?
C2 C3 C4 C5 1.1(6) . . . . ?
C2 C3 C4 N3 -177.6(4) . . . . ?
C3 C4 C5 N1 -0.8(6) . . . . ?
C5 N1 C1 C2 -0.8(6) . . . . ?
C5 N1 C6 N4 -87.7(5) . . . . ?
C5 N1 C6 C7 93.4(5) . . . . ?
C6 N1 C1 C2 -174.2(4) . . . . ?
C6 N1 C5 C4 174.1(4) . . . . ?
C6 N4 C10 C9 2.4(8) . . . . ?
C6 C7 C8 N5 -177.4(4) . . . . ?
C6 C7 C8 C9 -0.2(6) . . . . ?
C7 C8 C9 C10 1.4(7) . . . . ?
C8 C9 C10 N4 -2.7(8) . . . . ?
C10 N4 C6 N1 -179.8(4) . . . . ?
C10 N4 C6 C7 -1.1(7) . . . . ?
N3 C4 C5 N1 177.9(4) . . . . ?
N3A C2 C3 N2 -20.2(11) . . . . ?
N3A C2 C3 C4 159.4(10) . . . . ?

_olex2_exptl_crystal_mounting_method mounted
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT029_rwg2022_192_328m    
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .
RESPONSE: Decomposition of the crystal was apparent during data collection 
          which led to poor quality data, although a solution was possible. In 
          the hope of reducing decomposition during data collection, the energy
          of the radiation was reduced and so data was recollected with a 
          longer wavelength (0.826565 A).  Even though this resulted in 
          less data being able to be collected, the quality of the data was
          significantly improved.
;
_vrf_PLAT088_rwg2022_192_328m    
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .
RESPONSE: Decomposition of the crystal was apparent during data collection 
          which led to poor quality data, although a solution was possible. In 
          the hope of reducing decomposition during data collection, the energy
          of the radiation was reduced and so data was recollected with a 
          longer wavelength (0.826565 A).  Even though this resulted in 
          less data being able to be collected, the quality of the data was
          significantly improved.
;
_vrf_PLAT911_rwg2022_192_328m    
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .
RESPONSE: Decomposition of the crystal was apparent during data collection 
          which led to poor quality data, although a solution was possible. In 
          the hope of reducing decomposition during data collection, the energy
          of the radiation was reduced and so data was recollected with a 
          longer wavelength (0.826565 A).  Even though this resulted in 
          less data being able to be collected, the quality of the data was
          significantly improved.
;
_vrf_THETM01_rwg2022_192_328m    
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .
RESPONSE: Decomposition of the crystal was apparent during data collection 
          which led to poor quality data, although a solution was possible. In 
          the hope of reducing decomposition during data collection, the energy
          of the radiation was reduced and so data was recollected with a 
          longer wavelength (0.826565 A).  Even though this resulted in 
          less data being able to be collected, the quality of the data was
          significantly improved.
;
####################################################################### 
# 
# 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_rwg2023_3_56
_database_code_depnum_ccdc_archive 'CCDC 2256845'
loop_
_audit_author_name
_audit_author_address
'Gable R.W.'
;University of Melbourne
Australia
;
_audit_update_record             
;
2023-04-17 deposited with the CCDC.	2023-12-07 downloaded from the CCDC.
;
_audit_creation_date             2023-03-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
robertwg@unimelb.edu.au
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H25 Cu N7, 2(Cl O4)'
_chemical_formula_sum            'C11 H25 Cl2 Cu N7 O8'
_chemical_formula_weight         517.82
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   7.8330(16)
_cell_length_b                   34.174(7)
_cell_length_c                   14.661(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.61(3)
_cell_angle_gamma                90
_cell_volume                     3920.4(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    934
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      21.37
_cell_measurement_theta_min      1.21
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.931
_exptl_absorpt_coefficient_mu    1.444
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   
;
XDS does not report the values of _exptl_absorpt_correction_T_min and
_exptl_absorpt_correction_T_max.  Even though the data was processed by XDS
the values of the absorption corrections reported by SADABS are reported.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2136
_exptl_crystal_recrystallization_method 
'grown by vapour diffusion of ether into methanol'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            57622
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         1.192
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_detector_type 'Dectris Eiger 16M'
_diffrn_measurement_device_type  'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7814
_reflns_number_total             8773
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.063
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     666
_refine_ls_number_reflns         8773
_refine_ls_number_restraints     198
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0993P)²+2.2783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1510
_refine_ls_wR_factor_ref         0.1549
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2. Restrained distances
 Cl4-O13 = Cl4-O14 = Cl4-O15 = Cl4-O16
 1.43 with sigma of 0.001
 Cl4A-O13A = Cl4A-O14A = Cl4A-O15A = Cl4A-O16A
 1.43 with sigma of 0.001
 O13-O14 = O13-O15 = O13-O16 = O14-O15 = O14-O16 = O15-O16
 2.33511 with sigma of 0.001
 O13A-O14A = O13A-O15A = O13A-O16A = O14A-O15A = O14A-O16A = O15A-O16A
 2.33511 with sigma of 0.001
 Cl3-O9 = Cl3-O10 = Cl3-O11 = Cl3-O12
 1.43 with sigma of 0.001
 Cl3A-O9A = Cl3A-O10A = Cl3A-O11A = Cl3A-O12A
 1.43 with sigma of 0.001
 O9-O10 = O9-O11 = O9-O12 = O10-O11 = O10-O12 = O11-O12
 2.33511 with sigma of 0.001
 O9A-O10A = O9A-O11A = O9A-O12A = O10A-O11A = O10A-O12A = O11A-O12A
 2.33511 with sigma of 0.001
 Cl1-O1 = Cl1-O2 = Cl1-O3 = Cl1-O4
 1.43 with sigma of 0.001
 Cl1A-O1A = Cl1A-O2A = Cl1A-O3A = Cl1A-O4A
 1.43 with sigma of 0.001
 O1-O2 = O1-O3 = O1-O4 = O2-O3 = O2-O4 = O3-O4
 2.33511 with sigma of 0.001
 O1A-O2A = O1A-O3A = O1A-O4A = O2A-O3A = O2A-O4A = O3A-O4A
 2.33511 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Cl4 \\sim Cl4A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
O13 \\sim O14 \\sim O15 \\sim O16 \\sim O13A \\sim O14A \\sim O15A \\sim O16A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Cl3 \\sim Cl3A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
O9 \\sim O10 \\sim O11 \\sim O12 \\sim O9A \\sim O10A \\sim O11A \\sim O12A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Cl1 \\sim Cl1A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
O1 \\sim O2 \\sim O3 \\sim O4 \\sim O1A \\sim O2A \\sim O3A \\sim O4A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(Cl4A)=Sof(O13A)=Sof(O14A)=Sof(O15A)=Sof(O16A)=1-FVAR(1)
 Sof(Cl4)=Sof(O13)=Sof(O14)=Sof(O15)=Sof(O16)=FVAR(1)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(2)
 Sof(Cl3A)=Sof(O9A)=Sof(O10A)=Sof(O11A)=Sof(O12A)=1-FVAR(3)
 Sof(Cl3)=Sof(O9)=Sof(O10)=Sof(O11)=Sof(O12)=FVAR(3)
 Sof(Cl1A)=Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=1-FVAR(4)
 Sof(Cl1)=Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=FVAR(4)
5.a Rotating group:
 N6(H6A,H6B), N7(H7A,H7B), N13(H13A,H13B), N14(H14A,H14B)
5.b Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), N3(H3A,H3B), N4(H4A,H4B), C1(H1A,H1B), C2(H2C,H2D), C3(H3C,H3D),
 C4(H4C,H4D), C5(H5A,H5B), C6(H6C,H6D), N9(H9A,H9B), N10(H10A,H10B), N11(H11A,
 H11B), C12(H12A,H12B), C13(H13C,H13D), C14(H14C,H14D), C15(H15A,H15B),
 C16(H16A,H16B), C17(H17A,H17B)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C11(H11), C18(H18), C19(H19), C22(H22)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.14774(4) 0.55418(2) 0.25933(2) 0.04253(12) Uani 1 1 d . . . . .
N1 N -0.0317(3) 0.56923(7) 0.35036(17) 0.0448(5) Uani 1 1 d . . . . .
N2 N 0.0801(3) 0.60795(8) 0.19719(18) 0.0499(6) Uani 1 1 d . . . . .
H2A H 0.162929 0.626115 0.209337 0.060 Uiso 1 1 calc R U . . .
H2B H 0.066791 0.604985 0.135591 0.060 Uiso 1 1 calc R U . . .
N3 N -0.0082(4) 0.50536(8) 0.2361(2) 0.0522(6) Uani 1 1 d . . . . .
H3A H -0.067258 0.507696 0.181515 0.063 Uiso 1 1 calc R U . . .
H3B H 0.056634 0.483276 0.234823 0.063 Uiso 1 1 calc R U . . .
N4 N 0.3185(3) 0.55829(7) 0.37135(18) 0.0470(5) Uani 1 1 d . . . . .
H4A H 0.358344 0.534077 0.386990 0.056 Uiso 1 1 calc R U . . .
H4B H 0.409058 0.573453 0.357195 0.056 Uiso 1 1 calc R U . . .
N5 N 0.3338(3) 0.53784(7) 0.17802(17) 0.0453(5) Uani 1 1 d . . . . .
N6 N 0.7723(4) 0.50436(9) 0.04484(19) 0.0544(6) Uani 1 1 d . . . . .
H6A H 0.757522 0.481519 0.018125 0.065 Uiso 1 1 d R U . . .
H6B H 0.796092 0.522069 0.003635 0.065 Uiso 1 1 d R U . . .
N7 N 0.5943(4) 0.44958(8) 0.1509(2) 0.0606(7) Uani 1 1 d . . . . .
H7A H 0.510593 0.434863 0.170681 0.073 Uiso 1 1 d R U . . .
H7B H 0.627678 0.439714 0.098804 0.073 Uiso 1 1 d R U . . .
C1 C -0.0755(4) 0.61130(9) 0.3362(2) 0.0538(7) Uani 1 1 d . . . . .
H1A H 0.011930 0.627910 0.368056 0.065 Uiso 1 1 calc R U . . .
H1B H -0.187385 0.616965 0.362077 0.065 Uiso 1 1 calc R U . . .
C2 C -0.0832(5) 0.62055(10) 0.2356(2) 0.0554(7) Uani 1 1 d . . . . .
H2C H -0.180197 0.606566 0.204617 0.066 Uiso 1 1 calc R U . . .
H2D H -0.099953 0.649001 0.226057 0.066 Uiso 1 1 calc R U . . .
C3 C -0.1841(4) 0.54377(10) 0.3341(2) 0.0500(6) Uani 1 1 d . . . . .
H3C H -0.257107 0.554450 0.283091 0.060 Uiso 1 1 calc R U . . .
H3D H -0.251967 0.543188 0.389381 0.060 Uiso 1 1 calc R U . . .
C4 C -0.1281(4) 0.50299(10) 0.3112(2) 0.0535(7) Uani 1 1 d . . . . .
H4C H -0.071050 0.490610 0.365457 0.064 Uiso 1 1 calc R U . . .
H4D H -0.228557 0.486910 0.291961 0.064 Uiso 1 1 calc R U . . .
C5 C 0.0482(4) 0.56268(10) 0.4439(2) 0.0508(7) Uani 1 1 d . . . . .
H5A H 0.042046 0.534542 0.459511 0.061 Uiso 1 1 calc R U . . .
H5B H -0.016133 0.577477 0.489200 0.061 Uiso 1 1 calc R U . . .
C6 C 0.2312(4) 0.57568(10) 0.4485(2) 0.0510(7) Uani 1 1 d . . . . .
H6C H 0.237245 0.604577 0.445221 0.061 Uiso 1 1 calc R U . . .
H6D H 0.287811 0.567169 0.506904 0.061 Uiso 1 1 calc R U . . .
C7 C 0.4183(4) 0.56315(8) 0.1269(2) 0.0468(6) Uani 1 1 d . . . . .
H7 H 0.377958 0.589325 0.122314 0.056 Uiso 1 1 calc R U . . .
C8 C 0.5612(4) 0.55297(9) 0.0807(2) 0.0487(6) Uani 1 1 d . . . . .
H8 H 0.616873 0.571973 0.045243 0.058 Uiso 1 1 calc R U . . .
C9 C 0.6237(4) 0.51492(9) 0.0858(2) 0.0476(6) Uani 1 1 d . . . . .
C10 C 0.5356(4) 0.48787(8) 0.1386(2) 0.0471(6) Uani 1 1 d . . . . .
C11 C 0.3941(4) 0.50095(8) 0.1824(2) 0.0464(6) Uani 1 1 d . . . . .
H11 H 0.335081 0.482643 0.218226 0.056 Uiso 1 1 calc R U . . .
Cu2 Cu 0.01004(5) 0.75934(2) 0.44338(2) 0.04548(12) Uani 1 1 d . . . . .
N8 N -0.0328(4) 0.81278(8) 0.38383(19) 0.0523(6) Uani 1 1 d . . . . .
N9 N 0.0269(4) 0.78994(7) 0.56283(18) 0.0512(6) Uani 1 1 d . . . . .
H9A H -0.063005 0.783771 0.597263 0.061 Uiso 1 1 calc R U . . .
H9B H 0.124889 0.783307 0.594892 0.061 Uiso 1 1 calc R U . . .
N10 N 0.2316(4) 0.75965(9) 0.3618(2) 0.0645(8) Uani 1 1 d . . . . .
H10A H 0.328049 0.762570 0.398162 0.077 Uiso 1 1 calc R U . . .
H10B H 0.238965 0.736690 0.330831 0.077 Uiso 1 1 calc R U . . .
N11 N -0.1924(4) 0.74158(9) 0.3597(2) 0.0630(7) Uani 1 1 d . . . . .
H11A H -0.154251 0.730156 0.308359 0.076 Uiso 1 1 calc R U . . .
H11B H -0.257440 0.723934 0.389000 0.076 Uiso 1 1 calc R U . . .
N12 N 0.0506(4) 0.70881(7) 0.51034(19) 0.0501(6) Uani 1 1 d . . . . .
N13 N 0.1579(5) 0.60927(9) 0.6677(2) 0.0679(8) Uani 1 1 d . . . . .
H13A H 0.230488 0.594507 0.638489 0.081 Uiso 1 1 d R U . . .
H13B H 0.063272 0.595712 0.674956 0.081 Uiso 1 1 d R U . . .
N14 N 0.4255(4) 0.65438(10) 0.5983(2) 0.0670(8) Uani 1 1 d . . . . .
H14A H 0.488542 0.663649 0.554516 0.080 Uiso 1 1 d R U . . .
H14B H 0.436572 0.628688 0.600862 0.080 Uiso 1 1 d R U . . .
C12 C -0.0850(6) 0.83946(10) 0.4588(3) 0.0649(9) Uani 1 1 d . . . . .
H12A H -0.206218 0.834707 0.471759 0.078 Uiso 1 1 calc R U . . .
H12B H -0.073474 0.867044 0.439425 0.078 Uiso 1 1 calc R U . . .
C13 C 0.0265(5) 0.83217(9) 0.5441(2) 0.0598(8) Uani 1 1 d . . . . .
H13C H 0.144345 0.841362 0.534933 0.072 Uiso 1 1 calc R U . . .
H13D H -0.018816 0.846610 0.596265 0.072 Uiso 1 1 calc R U . . .
C14 C 0.1260(5) 0.82617(11) 0.3435(3) 0.0636(8) Uani 1 1 d . . . . .
H14C H 0.203755 0.837353 0.391857 0.076 Uiso 1 1 calc R U . . .
H14D H 0.099128 0.846944 0.298003 0.076 Uiso 1 1 calc R U . . .
C15 C 0.2137(5) 0.79238(12) 0.2977(3) 0.0626(8) Uani 1 1 d . . . . .
H15A H 0.145349 0.784138 0.242581 0.075 Uiso 1 1 calc R U . . .
H15B H 0.327823 0.800696 0.278698 0.075 Uiso 1 1 calc R U . . .
C16 C -0.1732(5) 0.80871(12) 0.3121(3) 0.0638(8) Uani 1 1 d . . . . .
H16A H -0.123898 0.803086 0.252471 0.077 Uiso 1 1 calc R U . . .
H16B H -0.237713 0.833571 0.306420 0.077 Uiso 1 1 calc R U . . .
C17 C -0.2918(5) 0.77624(13) 0.3362(3) 0.0661(9) Uani 1 1 d . . . . .
H17A H -0.359370 0.784161 0.388575 0.079 Uiso 1 1 calc R U . . .
H17B H -0.372035 0.770571 0.283721 0.079 Uiso 1 1 calc R U . . .
C18 C -0.0761(5) 0.68832(9) 0.5472(3) 0.0566(7) Uani 1 1 d . . . . .
H18 H -0.190811 0.696752 0.536427 0.068 Uiso 1 1 calc R U . . .
C19 C -0.0444(5) 0.65527(9) 0.6005(3) 0.0596(8) Uani 1 1 d . . . . .
H19 H -0.137066 0.641557 0.625314 0.072 Uiso 1 1 calc R U . . .
C20 C 0.1210(5) 0.64217(9) 0.6179(2) 0.0546(7) Uani 1 1 d . . . . .
C21 C 0.2544(5) 0.66382(9) 0.5798(2) 0.0526(7) Uani 1 1 d . . . . .
C22 C 0.2097(4) 0.69644(9) 0.5279(2) 0.0506(7) Uani 1 1 d . . . . .
H22 H 0.299509 0.711083 0.502970 0.061 Uiso 1 1 calc R U . . .
Cl2 Cl -0.02863(10) 0.83543(2) 0.81932(5) 0.05018(18) Uani 1 1 d . . . . .
O5 O 0.0172(4) 0.80457(9) 0.75983(19) 0.0772(8) Uani 1 1 d . . . . .
O6 O 0.0055(4) 0.87262(8) 0.7792(2) 0.0716(7) Uani 1 1 d . . . . .
O7 O 0.0683(4) 0.83086(8) 0.90426(18) 0.0645(6) Uani 1 1 d . . . . .
O8 O -0.2089(3) 0.83330(8) 0.8344(2) 0.0681(7) Uani 1 1 d . . . . .
Cl1 Cl 1.0221(3) 0.72080(6) 0.09680(16) 0.0470(7) Uani 0.676(14) 1 d D U P A 1
O1 O 1.1635(5) 0.7048(2) 0.1496(4) 0.089(2) Uani 0.676(14) 1 d D U P A 1
O2 O 1.0780(7) 0.75388(11) 0.0464(4) 0.0737(17) Uani 0.676(14) 1 d D U P A 1
O3 O 0.9550(7) 0.69174(18) 0.0348(4) 0.098(2) Uani 0.676(14) 1 d D U P A 1
O4 O 0.8920(5) 0.73266(16) 0.1563(3) 0.0561(12) Uani 0.676(14) 1 d D U P A 1
Cl1A Cl 1.0301(9) 0.71880(17) 0.0924(4) 0.072(2) Uani 0.324(14) 1 d D U P A 2
O1A O 1.1188(17) 0.7548(2) 0.0796(11) 0.101(5) Uani 0.324(14) 1 d D U P A 2
O2A O 0.9319(12) 0.7093(4) 0.0108(6) 0.082(4) Uani 0.324(14) 1 d D U P A 2
O3A O 1.1509(11) 0.6883(3) 0.1126(10) 0.082(3) Uani 0.324(14) 1 d D U P A 2
O4A O 0.9186(14) 0.7228(5) 0.1664(6) 0.099(5) Uani 0.324(14) 1 d D U P A 2
Cl3 Cl -0.0241(9) 0.5954(2) 0.9083(5) 0.061(2) Uani 0.197(4) 1 d D U P B 1
O9 O -0.2003(10) 0.5847(4) 0.9109(11) 0.105(5) Uani 0.197(4) 1 d D U P B 1
O10 O 0.0515(17) 0.5755(4) 0.8343(6) 0.098(5) Uani 0.197(4) 1 d D U P B 1
O11 O 0.0629(16) 0.5845(5) 0.9924(5) 0.088(5) Uani 0.197(4) 1 d D U P B 1
O12 O -0.010(2) 0.6367(2) 0.8956(11) 0.109(6) Uani 0.197(4) 1 d D U P B 1
Cl3A Cl -0.02552(19) 0.59346(4) 0.93305(11) 0.0496(4) Uani 0.803(4) 1 d D U P B
2
O9A O -0.1341(3) 0.60925(7) 0.99976(15) 0.0613(8) Uani 0.803(4) 1 d D U P B 2
O10A O -0.1016(3) 0.55879(6) 0.89465(19) 0.0698(9) Uani 0.803(4) 1 d D U P B 2
O11A O 0.1372(2) 0.58406(9) 0.97585(19) 0.0642(9) Uani 0.803(4) 1 d D U P B 2
O12A O -0.0036(4) 0.62166(7) 0.86261(16) 0.0738(11) Uani 0.803(4) 1 d D U P B 2
Cl4 Cl 0.3373(5) 0.44064(7) 0.39659(18) 0.0504(7) Uani 0.501(6) 1 d D U P C 1
O13 O 0.2059(6) 0.43226(17) 0.3284(3) 0.095(2) Uani 0.501(6) 1 d D U P C 1
O14 O 0.3401(8) 0.41071(13) 0.4648(3) 0.0523(16) Uani 0.501(6) 1 d D U P C 1
O15 O 0.4990(5) 0.44192(17) 0.3552(4) 0.085(2) Uani 0.501(6) 1 d D U P C 1
O16 O 0.3040(10) 0.47759(10) 0.4378(3) 0.110(3) Uani 0.501(6) 1 d D U P C 1
Cl4A Cl 0.3721(5) 0.44312(9) 0.3928(2) 0.0726(12) Uani 0.499(6) 1 d D U P C 2
O13A O 0.2043(5) 0.45713(17) 0.3681(4) 0.093(3) Uani 0.499(6) 1 d D U P C 2
O14A O 0.3680(9) 0.42138(17) 0.4760(3) 0.065(2) Uani 0.499(6) 1 d D U P C 2
O15A O 0.4300(8) 0.41833(14) 0.3219(3) 0.094(2) Uani 0.499(6) 1 d D U P C 2
O16A O 0.4861(7) 0.47554(12) 0.4049(5) 0.099(2) Uani 0.499(6) 1 d D U P C 2


_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.
;
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 N1 2.047(2) . ?
Cu1 N2 2.108(3) . ?
Cu1 N3 2.086(3) . ?
Cu1 N4 2.075(3) . ?
Cu1 N5 2.004(2) . ?
N1 C1 1.490(4) . ?
N1 C3 1.488(4) . ?
N1 C5 1.498(4) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 C2 1.484(4) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 C4 1.481(4) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 C6 1.473(4) . ?
N5 C7 1.339(4) . ?
N5 C11 1.347(4) . ?
N6 H6A 0.8786 . ?
N6 H6B 0.8811 . ?
N6 C9 1.382(4) . ?
N7 H7A 0.8858 . ?
N7 H7B 0.8848 . ?
N7 C10 1.396(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.508(5) . ?
C2 H2C 0.9900 . ?
C2 H2D 0.9900 . ?
C3 H3C 0.9900 . ?
C3 H3D 0.9900 . ?
C3 C4 1.503(5) . ?
C4 H4C 0.9900 . ?
C4 H4D 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.500(5) . ?
C6 H6C 0.9900 . ?
C6 H6D 0.9900 . ?
C7 H7 0.9500 . ?
C7 C8 1.379(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(4) . ?
C9 C10 1.407(4) . ?
C10 C11 1.381(4) . ?
C11 H11 0.9500 . ?
Cu2 N8 2.046(3) . ?
Cu2 N9 2.039(3) . ?
Cu2 N10 2.152(3) . ?
Cu2 N11 2.052(3) . ?
Cu2 N12 2.004(3) . ?
N8 C12 1.499(4) . ?
N8 C14 1.475(5) . ?
N8 C16 1.493(5) . ?
N9 H9A 0.9100 . ?
N9 H9B 0.9100 . ?
N9 C13 1.469(4) . ?
N10 H10A 0.9100 . ?
N10 H10B 0.9100 . ?
N10 C15 1.464(5) . ?
N11 H11A 0.9100 . ?
N11 H11B 0.9100 . ?
N11 C17 1.450(5) . ?
N12 C18 1.347(4) . ?
N12 C22 1.330(4) . ?
N13 H13A 0.8857 . ?
N13 H13B 0.8842 . ?
N13 C20 1.365(4) . ?
N14 H14A 0.8858 . ?
N14 H14B 0.8828 . ?
N14 C21 1.393(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.513(5) . ?
C13 H13C 0.9900 . ?
C13 H13D 0.9900 . ?
C14 H14C 0.9900 . ?
C14 H14D 0.9900 . ?
C14 C15 1.516(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.500(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18 0.9500 . ?
C18 C19 1.390(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(5) . ?
C20 C21 1.416(5) . ?
C21 C22 1.386(5) . ?
C22 H22 0.9500 . ?
Cl2 O5 1.425(3) . ?
Cl2 O6 1.431(3) . ?
Cl2 O7 1.437(3) . ?
Cl2 O8 1.441(3) . ?
Cl1 O1 1.4297(10) . ?
Cl1 O2 1.4297(9) . ?
Cl1 O3 1.4303(10) . ?
Cl1 O4 1.4300(10) . ?
Cl1A O1A 1.4297(10) . ?
Cl1A O2A 1.4303(10) . ?
Cl1A O3A 1.4298(10) . ?
Cl1A O4A 1.4299(10) . ?
Cl3 O9 1.4300(10) . ?
Cl3 O10 1.4299(10) . ?
Cl3 O11 1.4301(10) . ?
Cl3 O12 1.4298(10) . ?
Cl3A O9A 1.4305(10) . ?
Cl3A O10A 1.4301(9) . ?
Cl3A O11A 1.4311(10) . ?
Cl3A O12A 1.4286(9) . ?
Cl4 O13 1.4304(10) . ?
Cl4 O14 1.4303(10) . ?
Cl4 O15 1.4295(10) . ?
Cl4 O16 1.4296(10) . ?
Cl4A O13A 1.4298(10) . ?
Cl4A O14A 1.4300(10) . ?
Cl4A O15A 1.4305(10) . ?
Cl4A O16A 1.4294(10) . ?

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
N1 Cu1 N2 84.04(10) . . ?
N1 Cu1 N3 83.86(10) . . ?
N1 Cu1 N4 84.49(10) . . ?
N3 Cu1 N2 119.53(12) . . ?
N4 Cu1 N2 115.05(11) . . ?
N4 Cu1 N3 122.32(11) . . ?
N5 Cu1 N1 175.77(10) . . ?
N5 Cu1 N2 99.28(10) . . ?
N5 Cu1 N3 96.69(10) . . ?
N5 Cu1 N4 91.69(10) . . ?
C1 N1 Cu1 108.18(18) . . ?
C1 N1 C5 110.8(2) . . ?
C3 N1 Cu1 108.55(18) . . ?
C3 N1 C1 111.3(3) . . ?
C3 N1 C5 111.0(2) . . ?
C5 N1 Cu1 106.80(18) . . ?
Cu1 N2 H2A 110.3 . . ?
Cu1 N2 H2B 110.3 . . ?
H2A N2 H2B 108.6 . . ?
C2 N2 Cu1 107.06(19) . . ?
C2 N2 H2A 110.3 . . ?
C2 N2 H2B 110.3 . . ?
Cu1 N3 H3A 110.1 . . ?
Cu1 N3 H3B 110.1 . . ?
H3A N3 H3B 108.4 . . ?
C4 N3 Cu1 108.00(19) . . ?
C4 N3 H3A 110.1 . . ?
C4 N3 H3B 110.1 . . ?
Cu1 N4 H4A 109.8 . . ?
Cu1 N4 H4B 109.8 . . ?
H4A N4 H4B 108.3 . . ?
C6 N4 Cu1 109.3(2) . . ?
C6 N4 H4A 109.8 . . ?
C6 N4 H4B 109.8 . . ?
C7 N5 Cu1 123.0(2) . . ?
C7 N5 C11 116.8(3) . . ?
C11 N5 Cu1 119.67(19) . . ?
H6A N6 H6B 109.4 . . ?
C9 N6 H6A 109.2 . . ?
C9 N6 H6B 109.1 . . ?
H7A N7 H7B 108.6 . . ?
C10 N7 H7A 109.3 . . ?
C10 N7 H7B 110.8 . . ?
N1 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
N1 C1 C2 109.7(3) . . ?
H1A C1 H1B 108.2 . . ?
C2 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
N2 C2 C1 108.3(3) . . ?
N2 C2 H2C 110.0 . . ?
N2 C2 H2D 110.0 . . ?
C1 C2 H2C 110.0 . . ?
C1 C2 H2D 110.0 . . ?
H2C C2 H2D 108.4 . . ?
N1 C3 H3C 109.7 . . ?
N1 C3 H3D 109.7 . . ?
N1 C3 C4 109.8(2) . . ?
H3C C3 H3D 108.2 . . ?
C4 C3 H3C 109.7 . . ?
C4 C3 H3D 109.7 . . ?
N3 C4 C3 108.5(3) . . ?
N3 C4 H4C 110.0 . . ?
N3 C4 H4D 110.0 . . ?
C3 C4 H4C 110.0 . . ?
C3 C4 H4D 110.0 . . ?
H4C C4 H4D 108.4 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
N1 C5 C6 110.8(3) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
N4 C6 C5 108.8(3) . . ?
N4 C6 H6C 109.9 . . ?
N4 C6 H6D 109.9 . . ?
C5 C6 H6C 109.9 . . ?
C5 C6 H6D 109.9 . . ?
H6C C6 H6D 108.3 . . ?
N5 C7 H7 118.5 . . ?
N5 C7 C8 123.0(3) . . ?
C8 C7 H7 118.5 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.1(3) . . ?
C9 C8 H8 120.0 . . ?
N6 C9 C8 121.5(3) . . ?
N6 C9 C10 120.8(3) . . ?
C8 C9 C10 117.7(3) . . ?
N7 C10 C9 121.3(3) . . ?
C11 C10 N7 120.7(3) . . ?
C11 C10 C9 117.9(3) . . ?
N5 C11 C10 124.6(3) . . ?
N5 C11 H11 117.7 . . ?
C10 C11 H11 117.7 . . ?
N8 Cu2 N10 83.06(11) . . ?
N8 Cu2 N11 84.35(12) . . ?
N9 Cu2 N8 84.93(11) . . ?
N9 Cu2 N10 116.89(13) . . ?
N9 Cu2 N11 133.12(13) . . ?
N11 Cu2 N10 106.85(14) . . ?
N12 Cu2 N8 175.94(11) . . ?
N12 Cu2 N9 91.06(11) . . ?
N12 Cu2 N10 99.37(11) . . ?
N12 Cu2 N11 97.99(12) . . ?
C12 N8 Cu2 106.0(2) . . ?
C14 N8 Cu2 108.9(2) . . ?
C14 N8 C12 111.6(3) . . ?
C14 N8 C16 110.7(3) . . ?
C16 N8 Cu2 108.6(2) . . ?
C16 N8 C12 110.9(3) . . ?
Cu2 N9 H9A 109.6 . . ?
Cu2 N9 H9B 109.6 . . ?
H9A N9 H9B 108.2 . . ?
C13 N9 Cu2 110.1(2) . . ?
C13 N9 H9A 109.6 . . ?
C13 N9 H9B 109.6 . . ?
Cu2 N10 H10A 110.2 . . ?
Cu2 N10 H10B 110.2 . . ?
H10A N10 H10B 108.5 . . ?
C15 N10 Cu2 107.7(2) . . ?
C15 N10 H10A 110.2 . . ?
C15 N10 H10B 110.2 . . ?
Cu2 N11 H11A 110.3 . . ?
Cu2 N11 H11B 110.3 . . ?
H11A N11 H11B 108.6 . . ?
C17 N11 Cu2 107.0(2) . . ?
C17 N11 H11A 110.3 . . ?
C17 N11 H11B 110.3 . . ?
C18 N12 Cu2 122.8(2) . . ?
C22 N12 Cu2 119.6(2) . . ?
C22 N12 C18 117.2(3) . . ?
H13A N13 H13B 108.6 . . ?
C20 N13 H13A 109.6 . . ?
C20 N13 H13B 109.7 . . ?
H14A N14 H14B 109.3 . . ?
C21 N14 H14A 109.8 . . ?
C21 N14 H14B 109.3 . . ?
N8 C12 H12A 109.7 . . ?
N8 C12 H12B 109.7 . . ?
N8 C12 C13 109.8(3) . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
N9 C13 C12 108.2(3) . . ?
N9 C13 H13C 110.1 . . ?
N9 C13 H13D 110.1 . . ?
C12 C13 H13C 110.1 . . ?
C12 C13 H13D 110.1 . . ?
H13C C13 H13D 108.4 . . ?
N8 C14 H14C 109.6 . . ?
N8 C14 H14D 109.6 . . ?
N8 C14 C15 110.4(3) . . ?
H14C C14 H14D 108.1 . . ?
C15 C14 H14C 109.6 . . ?
C15 C14 H14D 109.6 . . ?
N10 C15 C14 109.3(3) . . ?
N10 C15 H15A 109.8 . . ?
N10 C15 H15B 109.8 . . ?
C14 C15 H15A 109.8 . . ?
C14 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
N8 C16 H16A 109.6 . . ?
N8 C16 H16B 109.6 . . ?
N8 C16 C17 110.3(3) . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
N11 C17 C16 109.2(3) . . ?
N11 C17 H17A 109.8 . . ?
N11 C17 H17B 109.8 . . ?
C16 C17 H17A 109.8 . . ?
C16 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
N12 C18 H18 118.9 . . ?
N12 C18 C19 122.2(3) . . ?
C19 C18 H18 118.9 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 H19 119.7 . . ?
N13 C20 C19 122.6(3) . . ?
N13 C20 C21 120.0(3) . . ?
C19 C20 C21 117.4(3) . . ?
N14 C21 C20 121.6(3) . . ?
C22 C21 N14 120.7(3) . . ?
C22 C21 C20 117.6(3) . . ?
N12 C22 C21 125.0(3) . . ?
N12 C22 H22 117.5 . . ?
C21 C22 H22 117.5 . . ?
O5 Cl2 O6 110.38(19) . . ?
O5 Cl2 O7 108.19(17) . . ?
O5 Cl2 O8 109.4(2) . . ?
O6 Cl2 O7 110.60(18) . . ?
O6 Cl2 O8 108.10(17) . . ?
O7 Cl2 O8 110.13(17) . . ?
O1 Cl1 O2 109.47(9) . . ?
O1 Cl1 O3 109.45(9) . . ?
O1 Cl1 O4 109.50(9) . . ?
O2 Cl1 O3 109.45(9) . . ?
O2 Cl1 O4 109.52(9) . . ?
O4 Cl1 O3 109.44(9) . . ?
O1A Cl1A O2A 109.45(9) . . ?
O1A Cl1A O3A 109.50(9) . . ?
O1A Cl1A O4A 109.50(9) . . ?
O3A Cl1A O2A 109.44(9) . . ?
O3A Cl1A O4A 109.49(9) . . ?
O4A Cl1A O2A 109.45(9) . . ?
O9 Cl3 O11 109.46(9) . . ?
O10 Cl3 O9 109.47(9) . . ?
O10 Cl3 O11 109.46(9) . . ?
O12 Cl3 O9 109.48(9) . . ?
O12 Cl3 O10 109.48(9) . . ?
O12 Cl3 O11 109.47(9) . . ?
O9A Cl3A O11A 109.26(9) . . ?
O10A Cl3A O9A 109.37(8) . . ?
O10A Cl3A O11A 109.48(8) . . ?
O12A Cl3A O9A 109.56(8) . . ?
O12A Cl3A O10A 109.64(9) . . ?
O12A Cl3A O11A 109.52(9) . . ?
O14 Cl4 O13 109.44(9) . . ?
O15 Cl4 O13 109.45(9) . . ?
O15 Cl4 O14 109.48(9) . . ?
O16 Cl4 O13 109.45(9) . . ?
O16 Cl4 O14 109.44(9) . . ?
O16 Cl4 O15 109.56(9) . . ?
O13A Cl4A O14A 109.48(9) . . ?
O13A Cl4A O15A 109.45(9) . . ?
O14A Cl4A O15A 109.43(9) . . ?
O16A Cl4A O13A 109.50(9) . . ?
O16A Cl4A O14A 109.53(9) . . ?
O16A Cl4A O15A 109.44(9) . . ?

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_hbond_publ_flag
N2 H2A O8 0.91 2.47 3.241(4) 142.1 4_675 yes
N2 H2A O3A 0.91 2.55 3.074(9) 116.8 1_455 yes
N2 H2B O11 0.91 2.21 3.105(9) 166.7 1_554 yes
N2 H2B O9A 0.91 2.49 3.279(4) 145.9 1_554 yes
N2 H2B O11A 0.91 2.53 3.395(4) 158.3 1_554 yes
N3 H3A N6 0.91 2.32 3.222(4) 171.9 1_455 yes
N3 H3B O10 0.91 2.39 2.966(11) 121.3 3_566 yes
N3 H3B O10A 0.91 2.42 3.061(3) 127.6 3_566 yes
N3 H3B O13 0.91 2.48 3.267(6) 145.2 . yes
N3 H3B O13A 0.91 2.40 2.989(6) 122.7 . yes
N4 H4A O16 0.91 2.12 2.929(5) 147.6 . yes
N4 H4A O16A 0.91 2.25 3.147(6) 170.0 . yes
N4 H4B O6 0.91 2.31 3.119(4) 147.3 4_675 yes
N6 H6A O11A 0.88 2.39 3.122(4) 141.2 3_666 yes
N6 H6B O9 0.88 2.54 3.389(15) 162.7 1_654 yes
N6 H6B O10A 0.88 2.21 3.079(4) 168.7 1_654 yes
N7 H7A O15A 0.89 2.40 3.062(6) 131.8 . yes
N7 H7B O11A 0.88 2.33 3.091(4) 144.0 3_666 yes
C3 H3D O14A 0.99 2.52 3.408(6) 149.1 3_566 yes
C4 H4C O13A 0.99 2.44 3.120(5) 125.4 . yes
C6 H6D O15 0.99 2.58 3.543(6) 163.9 3_666 yes
C6 H6D O16A 0.99 2.59 3.486(7) 149.9 3_666 yes
C8 H8 O9 0.95 2.53 3.360(13) 146.7 1_654 yes
C8 H8 O9A 0.95 2.45 3.326(4) 153.7 1_654 yes
C11 H11 O13 0.95 2.60 3.543(6) 173.3 . yes
N9 H9A O1 0.91 2.34 3.176(5) 152.5 4_476 yes
N9 H9A O3A 0.91 2.46 3.156(10) 133.9 4_476 yes
N9 H9B O4 0.91 2.31 3.209(5) 171.7 4_576 yes
N9 H9B O4A 0.91 2.49 3.389(13) 168.0 4_576 yes
N10 H10A O2A 0.91 2.05 2.837(11) 144.3 4_576 yes
N10 H10B O8 0.91 2.43 3.238(4) 148.6 4_675 yes
N11 H11A O4 0.91 2.28 3.098(5) 150.0 1_455 yes
N11 H11A O4A 0.91 2.20 3.070(8) 160.2 1_455 yes
N11 H11B O7 0.91 2.33 3.191(4) 156.8 4_575 yes
N13 H13A O15 0.89 2.46 3.237(6) 147.4 3_666 yes
N13 H13B O13 0.88 2.31 3.186(6) 169.0 3_566 yes
N14 H14A O7 0.89 2.32 3.144(4) 153.9 4_675 yes
N14 H14B O14 0.88 2.44 3.055(6) 127.0 3_666 yes
N14 H14B O15 0.88 2.54 3.407(7) 166.6 3_666 yes
N14 H14B O15A 0.88 2.20 2.951(6) 142.3 3_666 yes
C12 H12A O3A 0.99 2.52 3.269(13) 132.4 4_476 yes
C13 H13C O9A 0.99 2.49 3.414(4) 154.9 4_675 yes
C14 H14C O12 0.99 2.41 3.179(16) 134.4 4_675 yes
C15 H15A O1A 0.99 2.59 3.494(16) 151.7 1_455 yes
C17 H17A O2A 0.99 2.49 3.462(12) 167.0 4_476 yes
C18 H18 O2 0.95 2.48 3.353(6) 152.0 4_476 yes
C18 H18 O1A 0.95 2.33 3.133(9) 141.3 4_476 yes
C22 H22 O2 0.95 2.54 3.348(6) 142.5 4_576 yes

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 N1 C1 C2 39.3(3) . . . . ?
Cu1 N1 C3 C4 38.1(3) . . . . ?
Cu1 N1 C5 C6 40.3(3) . . . . ?
Cu1 N2 C2 C1 40.0(3) . . . . ?
Cu1 N3 C4 C3 39.0(3) . . . . ?
Cu1 N4 C6 C5 33.8(3) . . . . ?
Cu1 N5 C7 C8 170.9(2) . . . . ?
Cu1 N5 C11 C10 -171.3(2) . . . . ?
N1 Cu1 N2 C2 -15.0(2) . . . . ?
N1 Cu1 N3 C4 -14.6(2) . . . . ?
N1 Cu1 N4 C6 -9.6(2) . . . . ?
N1 C1 C2 N2 -53.7(4) . . . . ?
N1 C3 C4 N3 -51.9(3) . . . . ?
N1 C5 C6 N4 -50.0(3) . . . . ?
N2 Cu1 N1 C1 -13.1(2) . . . . ?
N2 Cu1 N1 C3 107.9(2) . . . . ?
N2 Cu1 N1 C5 -132.4(2) . . . . ?
N2 Cu1 N3 C4 -94.2(2) . . . . ?
N2 Cu1 N4 C6 71.2(2) . . . . ?
N2 Cu1 N5 C7 21.2(3) . . . . ?
N2 Cu1 N5 C11 -167.7(2) . . . . ?
N3 Cu1 N1 C1 -133.7(2) . . . . ?
N3 Cu1 N1 C3 -12.8(2) . . . . ?
N3 Cu1 N1 C5 107.0(2) . . . . ?
N3 Cu1 N2 C2 64.5(2) . . . . ?
N3 Cu1 N4 C6 -88.8(2) . . . . ?
N3 Cu1 N5 C7 142.7(3) . . . . ?
N3 Cu1 N5 C11 -46.2(3) . . . . ?
N4 Cu1 N1 C1 102.9(2) . . . . ?
N4 Cu1 N1 C3 -136.2(2) . . . . ?
N4 Cu1 N1 C5 -16.45(19) . . . . ?
N4 Cu1 N2 C2 -96.1(2) . . . . ?
N4 Cu1 N3 C4 64.9(2) . . . . ?
N4 Cu1 N5 C7 -94.5(3) . . . . ?
N4 Cu1 N5 C11 76.6(2) . . . . ?
N5 Cu1 N2 C2 167.6(2) . . . . ?
N5 Cu1 N3 C4 161.1(2) . . . . ?
N5 Cu1 N4 C6 172.2(2) . . . . ?
N5 C7 C8 C9 0.0(5) . . . . ?
N6 C9 C10 N7 -0.4(5) . . . . ?
N6 C9 C10 C11 176.0(3) . . . . ?
N7 C10 C11 N5 176.7(3) . . . . ?
C1 N1 C3 C4 157.1(3) . . . . ?
C1 N1 C5 C6 -77.3(3) . . . . ?
C3 N1 C1 C2 -79.9(3) . . . . ?
C3 N1 C5 C6 158.4(3) . . . . ?
C5 N1 C1 C2 156.0(3) . . . . ?
C5 N1 C3 C4 -78.9(3) . . . . ?
C7 N5 C11 C10 0.3(5) . . . . ?
C7 C8 C9 N6 -176.1(3) . . . . ?
C7 C8 C9 C10 0.5(5) . . . . ?
C8 C9 C10 N7 -177.0(3) . . . . ?
C8 C9 C10 C11 -0.6(4) . . . . ?
C9 C10 C11 N5 0.2(5) . . . . ?
C11 N5 C7 C8 -0.4(5) . . . . ?
Cu2 N8 C12 C13 42.2(3) . . . . ?
Cu2 N8 C14 C15 40.7(4) . . . . ?
Cu2 N8 C16 C17 28.6(3) . . . . ?
Cu2 N9 C13 C12 33.3(3) . . . . ?
Cu2 N10 C15 C14 35.1(4) . . . . ?
Cu2 N11 C17 C16 44.5(3) . . . . ?
Cu2 N12 C18 C19 -174.0(3) . . . . ?
Cu2 N12 C22 C21 174.5(2) . . . . ?
N8 Cu2 N9 C13 -8.3(2) . . . . ?
N8 Cu2 N10 C15 -10.8(3) . . . . ?
N8 Cu2 N11 C17 -22.8(2) . . . . ?
N8 C12 C13 N9 -50.8(4) . . . . ?
N8 C14 C15 N10 -51.4(4) . . . . ?
N8 C16 C17 N11 -49.5(4) . . . . ?
N9 Cu2 N8 C12 -18.5(2) . . . . ?
N9 Cu2 N8 C14 101.7(2) . . . . ?
N9 Cu2 N8 C16 -137.7(2) . . . . ?
N9 Cu2 N10 C15 -91.5(3) . . . . ?
N9 Cu2 N11 C17 54.9(3) . . . . ?
N9 Cu2 N12 C18 85.4(3) . . . . ?
N9 Cu2 N12 C22 -87.6(2) . . . . ?
N10 Cu2 N8 C12 -136.4(3) . . . . ?
N10 Cu2 N8 C14 -16.2(2) . . . . ?
N10 Cu2 N8 C16 104.4(2) . . . . ?
N10 Cu2 N9 C13 71.3(3) . . . . ?
N10 Cu2 N11 C17 -103.7(2) . . . . ?
N10 Cu2 N12 C18 -157.2(3) . . . . ?
N10 Cu2 N12 C22 29.9(3) . . . . ?
N11 Cu2 N8 C12 115.8(3) . . . . ?
N11 Cu2 N8 C14 -124.0(2) . . . . ?
N11 Cu2 N8 C16 -3.4(2) . . . . ?
N11 Cu2 N9 C13 -85.7(3) . . . . ?
N11 Cu2 N10 C15 71.1(3) . . . . ?
N11 Cu2 N12 C18 -48.5(3) . . . . ?
N11 Cu2 N12 C22 138.5(2) . . . . ?
N12 Cu2 N9 C13 172.3(2) . . . . ?
N12 Cu2 N10 C15 172.5(3) . . . . ?
N12 Cu2 N11 C17 153.9(2) . . . . ?
N12 C18 C19 C20 0.1(5) . . . . ?
N13 C20 C21 N14 -5.6(5) . . . . ?
N13 C20 C21 C22 178.5(3) . . . . ?
N14 C21 C22 N12 -176.7(3) . . . . ?
C12 N8 C14 C15 157.3(3) . . . . ?
C12 N8 C16 C17 -87.4(4) . . . . ?
C14 N8 C12 C13 -76.2(4) . . . . ?
C14 N8 C16 C17 148.1(3) . . . . ?
C16 N8 C12 C13 159.8(3) . . . . ?
C16 N8 C14 C15 -78.7(4) . . . . ?
C18 N12 C22 C21 1.1(5) . . . . ?
C18 C19 C20 N13 -178.2(3) . . . . ?
C18 C19 C20 C21 0.4(5) . . . . ?
C19 C20 C21 N14 175.8(3) . . . . ?
C19 C20 C21 C22 -0.2(4) . . . . ?
C20 C21 C22 N12 -0.6(5) . . . . ?
C22 N12 C18 C19 -0.9(5) . . . . ?

_olex2_exptl_crystal_mounting_method mounted
_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_rwg2022_ph104_108m
_database_code_depnum_ccdc_archive 'CCDC 2256848'
loop_
_audit_author_name
_audit_author_address
'Gable Robert W.'
;University of Melbourne
Australia
;
_audit_update_record             
;
2023-04-17 deposited with the CCDC.	2023-12-07 downloaded from the CCDC.
;
_audit_creation_date             2022-03-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
robertwg@unimelb.edu.au
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C11 H25 Cd N7), 2(Cl O4)'
_chemical_formula_sum            'C11 H25 Cd Cl2 N7 O8'
_chemical_formula_weight         566.68
_chemical_melting_point          ?
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'
Cd Cd -0.8075 1.2024 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   7.9100(16)
_cell_length_b                   34.610(7)
_cell_length_c                   14.770(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.42(3)
_cell_angle_gamma                90
_cell_volume                     4031.5(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1122
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      22.61
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.933
_shelx_estimated_absorpt_T_min   0.767
_exptl_absorpt_coefficient_mu    1.404
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   
;
XDS does not report the values of _exptl_absorpt_correction_T_min and
_exptl_absorpt_correction_T_max.  Even though the data was processed by XDS
the values of the absorption corrections reported by SADABS (Bruker, 2001) are
reported.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2288
_exptl_crystal_recrystallization_method 
'grown by slow evaporation from methanol/ethanol/acetonitrile'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            102521
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         28.587
_diffrn_reflns_theta_min         1.177
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_detector_type 'Dectris Eiger2 9M'
_diffrn_measurement_device_type  'MX1 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7914
_reflns_number_total             9289
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     922
_refine_ls_number_reflns         9289
_refine_ls_number_restraints     612
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0555P)²+5.6686P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1074
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H,H) groups, All N(H,H) groups
2. Restrained distances
 Cl1-O1 = Cl1-O2 = Cl1-O3 = Cl1-O4
 1.42 with sigma of 0.001
 O1-O2 = O1-O3 = O1-O4 = O2-O3 = O2-O4 = O3-O4
 2.31986 with sigma of 0.001
 Cl1A-O1A = Cl1A-O2A = Cl1A-O3A = Cl1A-O4A
 1.42 with sigma of 0.001
 O1A-O2A = O1A-O3A = O1A-O4A = O2A-O3A = O2A-O4A = O3A-O4A
 2.31986 with sigma of 0.001
 Cl1B-O1B = Cl1B-O2B = Cl1B-O3B = Cl1B-O4B
 1.42 with sigma of 0.001
 O1B-O2B = O1B-O3B = O1B-O4B = O2B-O3B = O2B-O4B = O3B-O4B
 2.31986 with sigma of 0.001
 Cl3-O9 = Cl3-O10 = Cl3-O11 = Cl3-O12
 1.42 with sigma of 0.001
 O9-O10 = O9-O11 = O9-O12 = O10-O11 = O10-O12 = O11-O12
 2.31986 with sigma of 0.001
 Cl3A-O9A = Cl3A-O10A = Cl3A-O11A = Cl3A-O12A
 1.42 with sigma of 0.001
 O9A-O10A = O9A-O11A = O9A-O12A = O10A-O11A = O10A-O12A = O11A-O12A
 2.31986 with sigma of 0.001
 Cl3B-O9B = Cl3B-O10B = Cl3B-O11B = Cl3B-O12B
 1.42 with sigma of 0.001
 O9B-O10B = O9B-O11B = O9B-O12B = O10B-O11B = O10B-O12B = O11B-O12B
 2.31986 with sigma of 0.001
 Cl4-O13 = Cl4-O14 = Cl4-O15 = Cl4-O16
 1.42 with sigma of 0.001
 O13-O14 = O13-O15 = O13-O16 = O14-O15 = O14-O16 = O15-O16
 2.31986 with sigma of 0.001
 Cl4A-O13A = Cl4A-O14A = Cl4A-O15A = Cl4A-O16A
 1.42 with sigma of 0.001
 O13A-O14A = O13A-O15A = O13A-O16A = O14A-O15A = O14A-O16A = O15A-O16A
 2.31986 with sigma of 0.001
 N6-H6A = N6-H6B = N7-H7A = N7-H7B
 0.88 with sigma of 0.005
 H6A-H6B = H7A-H7B
 1.41 with sigma of 0.005
 N13-H13A = N13-H13B = N14-H14A = N14-H14B
 0.88 with sigma of 0.005
 H13A-H13B = H14A-H14B
 1.41 with sigma of 0.005
 N13A-H13E = N13A-H13F = N14A-H14E = N14A-H14F
 0.88 with sigma of 0.005
 H13E-H13F = H14E-H14F
 1.41 with sigma of 0.005
 N13B-H13I = N13B-H13J = N14B-H14I = N14B-H14J
 0.88 with sigma of 0.005
 H13I-H13J = H14I-H14J
 1.41 with sigma of 0.005
 C20-H13A = C20-H13B = C21-H14A = C21-H14B
 1.92827 with sigma of 0.005
 C20A-H13E = C20A-H13F = C21A-H14E = C21A-H14F
 1.92827 with sigma of 0.005
 C20B-H13I = C20A-H13J = C21B-H14I = C21A-H14J
 1.92827 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Cl1 \\sim Cl1A \\sim Cl1B: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
O1 \\sim O2 \\sim O3 \\sim O4 \\sim O1A \\sim O2A \\sim O3A \\sim O4A \\sim O1B
\\sim O2B \\sim O3B \\sim O4B: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
Cl3 \\sim Cl3A \\sim Cl3B: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
O9 \\sim O10 \\sim O11 \\sim O12 \\sim O9A \\sim O10A \\sim O11A \\sim O12A
\\sim O9B \\sim O10B \\sim O11B \\sim O12B: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002 within 2A
Cl4 \\sim Cl4A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
O13 \\sim O14 \\sim O15 \\sim O16 \\sim O13A \\sim O14A \\sim O15A \\sim O16A:
within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
Uanis(C20) \\sim Ueq: with sigma of 0.007 and sigma for terminal atoms of 0.014
Uanis(Cd2) = Uanis(Cd2A) = Uanis(Cd2B)
Uanis(N8) = Uanis(N8A) = Uanis(N8B)
Uanis(N9) = Uanis(N9A) = Uanis(N9B)
Uanis(N10) = Uanis(N10A) = Uanis(N10B)
Uanis(N11) = Uanis(N11A) = Uanis(N11B)
Uanis(N12) = Uanis(N12A) = Uanis(N12B)
Uanis(N13) = Uanis(N13A) = Uanis(N13B)
Uanis(N14) = Uanis(N14A) = Uanis(N14B)
Uanis(C12) = Uanis(C12A) = Uanis(C12B)
Uanis(C13) = Uanis(C13A) = Uanis(C13B)
Uanis(C14) = Uanis(C14A) = Uanis(C14B)
Uanis(C15) = Uanis(C15A) = Uanis(C15B)
Uanis(C16) = Uanis(C16A) = Uanis(C16B)
Uanis(C17) = Uanis(C17A) = Uanis(C17B)
Uanis(C18) = Uanis(C18A) = Uanis(C18B)
Uanis(C19) = Uanis(C19A) = Uanis(C19B)
Uanis(C20) = Uanis(C20A) = Uanis(C20B)
Uanis(C21) = Uanis(C21A) = Uanis(C21B)
Uanis(C22) = Uanis(C22A) = Uanis(C22B)
4. Same fragment restrains
{Cd2, N8, N9, N10, N11, N12, N13, N14, C12, C13, C14, C15, C16, C17, C18, C19,
C20, C21, C22} sigma for 1-2: 0.01, 1-3: 0.02
as in
{Cd2A, N8A, N9A, N10A, N11A, N12A, N13A, N14A, C12A, C13A, C14A, C15A, C16A,
C17A, C18A, C19A, C20A, C21A, C22A}
{Cd2, N8, N9, N10, N11, N12, N13, N14, C12, C13, C14, C15, C16, C17, C18, C19,
C20, C21, C22} sigma for 1-2: 0.01, 1-3: 0.02
as in
{Cd2B, N8B, N9B, N10B, N11B, N12B, N13B, N14B, C12B, C13B, C14B, C15B, C16B,
C17B, C18B, C19B, C20B, C21B, C22B}
5. Others
 1*[Sof(Cd2)+Sof(N8)+Sof(N9)+Sof(H9A)+Sof(H9B)+Sof(N10)+Sof(H10A)+Sof(H10B)+
 Sof(N11)+Sof(H11A)+Sof(H11B)+Sof(N12)+Sof(N13)+Sof(N14)+Sof(C12)+Sof(H12A)+
 Sof(H12B)+Sof(C13)+Sof(H13C)+Sof(H13D)+Sof(C14)+Sof(H14C)+Sof(H14D)+Sof(C15)+
 Sof(H15A)+Sof(H15B)+Sof(C16)+Sof(H16A)+Sof(H16B)+Sof(C17)+Sof(H17A)+Sof(H17B)+
 Sof(C18)+Sof(H18)+Sof(C19)+Sof(H19)+Sof(C20)+Sof(C21)+Sof(C22)+Sof(H22)+
 Sof(H13A)+Sof(H13B)+Sof(H14A)+Sof(H14B)]+1*[Sof(Cd2A)+Sof(N8A)+Sof(N9A)+
 Sof(H9AA)+Sof(H9AB)+Sof(N10A)+Sof(H10C)+Sof(H10D)+Sof(N11A)+Sof(H11C)+
 Sof(H11D)+Sof(N12A)+Sof(N13A)+Sof(N14A)+Sof(C12A)+Sof(H12C)+Sof(H12D)+
 Sof(C13A)+Sof(H13G)+Sof(H13H)+Sof(C14A)+Sof(H14G)+Sof(H14H)+Sof(C15A)+
 Sof(H15C)+Sof(H15D)+Sof(C16A)+Sof(H16C)+Sof(H16D)+Sof(C17A)+Sof(H17C)+
 Sof(H17D)+Sof(C18A)+Sof(H18A)+Sof(C19A)+Sof(H19A)+Sof(C20A)+Sof(C21A)+
 Sof(C22A)+Sof(H22A)+Sof(H13E)+Sof(H13F)+Sof(H14E)+Sof(H14F)]+1*[Sof(Cd2B)+
 Sof(N8B)+Sof(N9B)+Sof(H9BA)+Sof(H9BB)+Sof(N10B)+Sof(H10E)+Sof(H10F)+Sof(N11B)+
 Sof(H11E)+Sof(H11F)+Sof(N12B)+Sof(N13B)+Sof(N14B)+Sof(C12B)+Sof(H12E)+
 Sof(H12F)+Sof(C13B)+Sof(H13K)+Sof(H13L)+Sof(C14B)+Sof(H14K)+Sof(H14L)+
 Sof(C15B)+Sof(H15E)+Sof(H15F)+Sof(C16B)+Sof(H16E)+Sof(H16F)+Sof(C17B)+
 Sof(H17E)+Sof(H17F)+Sof(C18B)+Sof(H18B)+Sof(C19B)+Sof(H19B)+Sof(C20B)+
 Sof(C21B)+Sof(C22B)+Sof(H22B)+Sof(H13I)+Sof(H13J)+Sof(H14I)+Sof(H14J)]=1 with
 esd of 0.00001
 1*[Sof(Cl1)+Sof(O1)+Sof(O2)+Sof(O3)+Sof(O4)]+1*[Sof(Cl1A)+Sof(O1A)+Sof(O2A)+
 Sof(O3A)+Sof(O4A)]+1*[Sof(Cl1B)+Sof(O1B)+Sof(O2B)+Sof(O3B)+Sof(O4B)]=1 with
 esd of 0.00001
 1*[Sof(Cl3)+Sof(O9)+Sof(O10)+Sof(O11)+Sof(O12)]+1*[Sof(Cl3A)+Sof(O9A)+
 Sof(O10A)+Sof(O11A)+Sof(O12A)]+1*[Sof(Cl3B)+Sof(O9B)+Sof(O10B)+Sof(O11B)+
 Sof(O12B)]=1 with esd of 0.00001
 Sof(Cd2)=Sof(N8)=Sof(N9)=Sof(H9A)=Sof(H9B)=Sof(N10)=Sof(H10A)=Sof(H10B)=
 Sof(N11)=Sof(H11A)=Sof(H11B)=Sof(N12)=Sof(N13)=Sof(N14)=Sof(C12)=Sof(H12A)=
 Sof(H12B)=Sof(C13)=Sof(H13C)=Sof(H13D)=Sof(C14)=Sof(H14C)=Sof(H14D)=Sof(C15)=
 Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(C17)=Sof(H17A)=Sof(H17B)=
 Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(C21)=Sof(C22)=Sof(H22)=
 Sof(H13A)=Sof(H13B)=Sof(H14A)=Sof(H14B)=FVAR(1)
 Sof(Cl3)=Sof(O9)=Sof(O10)=Sof(O11)=Sof(O12)=FVAR(2)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(3)
 Sof(Cl1)=Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=FVAR(4)
 Sof(Cd2A)=Sof(N8A)=Sof(N9A)=Sof(H9AA)=Sof(H9AB)=Sof(N10A)=Sof(H10C)=Sof(H10D)=
 Sof(N11A)=Sof(H11C)=Sof(H11D)=Sof(N12A)=Sof(N13A)=Sof(N14A)=Sof(C12A)=
 Sof(H12C)=Sof(H12D)=Sof(C13A)=Sof(H13G)=Sof(H13H)=Sof(C14A)=Sof(H14G)=
 Sof(H14H)=Sof(C15A)=Sof(H15C)=Sof(H15D)=Sof(C16A)=Sof(H16C)=Sof(H16D)=
 Sof(C17A)=Sof(H17C)=Sof(H17D)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=
 Sof(C20A)=Sof(C21A)=Sof(C22A)=Sof(H22A)=Sof(H13E)=Sof(H13F)=Sof(H14E)=
 Sof(H14F)=FVAR(5)
 Sof(Cd2B)=Sof(N8B)=Sof(N9B)=Sof(H9BA)=Sof(H9BB)=Sof(N10B)=Sof(H10E)=Sof(H10F)=
 Sof(N11B)=Sof(H11E)=Sof(H11F)=Sof(N12B)=Sof(N13B)=Sof(N14B)=Sof(C12B)=
 Sof(H12E)=Sof(H12F)=Sof(C13B)=Sof(H13K)=Sof(H13L)=Sof(C14B)=Sof(H14K)=
 Sof(H14L)=Sof(C15B)=Sof(H15E)=Sof(H15F)=Sof(C16B)=Sof(H16E)=Sof(H16F)=
 Sof(C17B)=Sof(H17E)=Sof(H17F)=Sof(C18B)=Sof(H18B)=Sof(C19B)=Sof(H19B)=
 Sof(C20B)=Sof(C21B)=Sof(C22B)=Sof(H22B)=Sof(H13I)=Sof(H13J)=Sof(H14I)=
 Sof(H14J)=FVAR(6)
 1(DFIX)=1(DFIX)=1(DFIX)=FVAR(7)
 Sof(Cl1A)=Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=FVAR(8)
 Sof(Cl1B)=Sof(O1B)=Sof(O2B)=Sof(O3B)=Sof(O4B)=FVAR(9)
 Sof(Cl3A)=Sof(O9A)=Sof(O10A)=Sof(O11A)=Sof(O12A)=FVAR(10)
 Sof(Cl3B)=Sof(O9B)=Sof(O10B)=Sof(O11B)=Sof(O12B)=FVAR(11)
 Sof(Cl4A)=Sof(O13A)=Sof(O14A)=Sof(O15A)=Sof(O16A)=1-FVAR(12)
 Sof(Cl4)=Sof(O13)=Sof(O14)=Sof(O15)=Sof(O16)=FVAR(12)
6.a Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), N3(H3A,H3B), N4(H4A,H4B), C1(H1A,H1B), C2(H2C,H2D), C3(H3C,H3D),
 C4(H4C,H4D), C5(H5A,H5B), C6(H6C,H6D), N9(H9A,H9B), N10(H10A,H10B), N11(H11A,
 H11B), C12(H12A,H12B), C13(H13C,H13D), C14(H14C,H14D), C15(H15A,H15B),
 C16(H16A,H16B), C17(H17A,H17B), N9A(H9AA,H9AB), N10A(H10C,H10D), N11A(H11C,
 H11D), C12A(H12C,H12D), C13A(H13G,H13H), C14A(H14G,H14H), C15A(H15C,H15D),
 C16A(H16C,H16D), C17A(H17C,H17D), N9B(H9BA,H9BB), N10B(H10E,H10F), N11B(H11E,
 H11F), C12B(H12E,H12F), C13B(H13K,H13L), C14B(H14K,H14L), C15B(H15E,H15F),
 C16B(H16E,H16F), C17B(H17E,H17F)
6.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C11(H11), C18(H18), C19(H19), C22(H22), C18A(H18A),
 C19A(H19A), C22A(H22A), C18B(H18B), C19B(H19B), C22B(H22B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cd1 Cd 0.15505(3) 0.55757(2) 0.25747(2) 0.02719(8) Uani 1 1 d . . . . .
N1 N -0.0579(3) 0.57043(7) 0.35921(16) 0.0271(5) Uani 1 1 d . . . . .
N2 N 0.0463(4) 0.61514(8) 0.20597(18) 0.0351(6) Uani 1 1 d . . . . .
H2A H 0.119427 0.634577 0.223102 0.042 Uiso 1 1 calc R U . . .
H2B H 0.032302 0.614842 0.144238 0.042 Uiso 1 1 calc R U . . .
N3 N -0.0198(4) 0.50411(8) 0.24072(19) 0.0349(6) Uani 1 1 d . . . . .
H3A H -0.081870 0.505250 0.186289 0.042 Uiso 1 1 calc R U . . .
H3B H 0.044123 0.482225 0.241755 0.042 Uiso 1 1 calc R U . . .
N4 N 0.3084(3) 0.55879(8) 0.39453(17) 0.0309(5) Uani 1 1 d . . . . .
H4A H 0.334853 0.534283 0.412893 0.037 Uiso 1 1 calc R U . . .
H4B H 0.406688 0.572065 0.389893 0.037 Uiso 1 1 calc R U . . .
N5 N 0.3592(3) 0.53755(7) 0.17087(16) 0.0290(5) Uani 1 1 d . . . . .
N6 N 0.7826(4) 0.50139(11) 0.0409(2) 0.0477(8) Uani 1 1 d D . . . .
H6A H 0.801(5) 0.4767(3) 0.032(3) 0.057 Uiso 1 1 d D U . . .
H6B H 0.828(5) 0.5140(8) -0.003(2) 0.057 Uiso 1 1 d D U . . .
N7 N 0.6048(4) 0.44875(9) 0.1477(2) 0.0408(7) Uani 1 1 d D . . . .
H7A H 0.536(4) 0.4321(8) 0.171(2) 0.049 Uiso 1 1 d D U . . .
H7B H 0.653(4) 0.4368(9) 0.1041(19) 0.049 Uiso 1 1 d D U . . .
C1 C -0.1094(4) 0.61103(9) 0.3445(2) 0.0324(6) Uani 1 1 d . . . . .
H1A H -0.027026 0.628114 0.378845 0.039 Uiso 1 1 calc R U . . .
H1B H -0.221855 0.615131 0.368043 0.039 Uiso 1 1 calc R U . . .
C2 C -0.1183(4) 0.62189(10) 0.2438(2) 0.0356(7) Uani 1 1 d . . . . .
H2C H -0.206971 0.606242 0.209986 0.043 Uiso 1 1 calc R U . . .
H2D H -0.149848 0.649461 0.236570 0.043 Uiso 1 1 calc R U . . .
C3 C -0.1986(4) 0.54311(9) 0.3368(2) 0.0307(6) Uani 1 1 d . . . . .
H3C H -0.269837 0.552986 0.283781 0.037 Uiso 1 1 calc R U . . .
H3D H -0.270362 0.541538 0.388767 0.037 Uiso 1 1 calc R U . . .
C4 C -0.1352(4) 0.50296(9) 0.3155(2) 0.0326(6) Uani 1 1 d . . . . .
H4C H -0.074125 0.491887 0.370557 0.039 Uiso 1 1 calc R U . . .
H4D H -0.233035 0.486024 0.297843 0.039 Uiso 1 1 calc R U . . .
C5 C 0.0233(4) 0.56407(9) 0.45162(19) 0.0303(6) Uani 1 1 d . . . . .
H5A H 0.020196 0.536148 0.465996 0.036 Uiso 1 1 calc R U . . .
H5B H -0.042201 0.577883 0.496027 0.036 Uiso 1 1 calc R U . . .
C6 C 0.2054(4) 0.57787(10) 0.4614(2) 0.0316(6) Uani 1 1 d . . . . .
H6C H 0.208267 0.606202 0.452402 0.038 Uiso 1 1 calc R U . . .
H6D H 0.254869 0.572218 0.523615 0.038 Uiso 1 1 calc R U . . .
C7 C 0.4450(4) 0.56211(9) 0.1208(2) 0.0348(7) Uani 1 1 d . . . . .
H7 H 0.409497 0.588312 0.116447 0.042 Uiso 1 1 calc R U . . .
C8 C 0.5821(4) 0.55067(10) 0.0758(2) 0.0378(8) Uani 1 1 d . . . . .
H8 H 0.638651 0.568902 0.040673 0.045 Uiso 1 1 calc R U . . .
C9 C 0.6391(4) 0.51260(11) 0.0810(2) 0.0369(7) Uani 1 1 d . . . . .
C10 C 0.5505(4) 0.48655(9) 0.1338(2) 0.0320(6) Uani 1 1 d . . . . .
C11 C 0.4125(4) 0.50063(9) 0.17564(19) 0.0280(6) Uani 1 1 d . . . . .
H11 H 0.351264 0.483037 0.210094 0.034 Uiso 1 1 calc R U . . .
Cd2 Cd 0.9729(3) 0.24944(5) 0.54377(11) 0.03034(16) Uani 0.368(2) 1 d D . P A 1
N8 N 1.0385(11) 0.18626(17) 0.6052(6) 0.0288(7) Uani 0.368(2) 1 d D . P A 1
N9 N 0.7594(11) 0.2381(3) 0.6317(7) 0.0480(19) Uani 0.368(2) 1 d D . P A 1
H9A H 0.745836 0.258980 0.668000 0.058 Uiso 0.368(2) 1 calc R U P A 1
H9B H 0.661552 0.234804 0.595982 0.058 Uiso 0.368(2) 1 calc R U P A 1
N10 N 1.2164(10) 0.2588(3) 0.6360(7) 0.043(2) Uani 0.368(2) 1 d D . P A 1
H10A H 1.286023 0.275530 0.609148 0.052 Uiso 0.368(2) 1 calc R U P A 1
H10B H 1.190558 0.269235 0.689799 0.052 Uiso 0.368(2) 1 calc R U P A 1
N11 N 0.999(3) 0.2112(3) 0.4172(5) 0.0329(11) Uani 0.368(2) 1 d D . P A 1
H11A H 0.911045 0.216040 0.375319 0.039 Uiso 0.368(2) 1 calc R U P A 1
H11B H 1.097000 0.217135 0.391987 0.039 Uiso 0.368(2) 1 calc R U P A 1
N12 N 0.9473(13) 0.3035(3) 0.4608(9) 0.0277(11) Uani 0.368(2) 1 d D . P A 1
N13 N 0.9093(13) 0.4027(2) 0.3011(6) 0.0358(15) Uani 0.368(2) 1 d D . P A 1
N14 N 0.6189(10) 0.3683(3) 0.3627(6) 0.0385(12) Uani 0.368(2) 1 d D . P A 1
C12 C 0.8845(16) 0.1718(3) 0.6407(10) 0.0412(12) Uani 0.368(2) 1 d D . P A 1
H12A H 0.913444 0.150663 0.684428 0.049 Uiso 0.368(2) 1 calc R U P A 1
H12B H 0.809066 0.161028 0.590293 0.049 Uiso 0.368(2) 1 calc R U P A 1
C13 C 0.7911(17) 0.2039(4) 0.6882(8) 0.0377(18) Uani 0.368(2) 1 d D . P A 1
H13C H 0.681388 0.193733 0.705814 0.045 Uiso 0.368(2) 1 calc R U P A 1
H13D H 0.859240 0.211472 0.744433 0.045 Uiso 0.368(2) 1 calc R U P A 1
C14 C 1.1815(14) 0.1909(3) 0.6754(7) 0.0381(18) Uani 0.368(2) 1 d D . P A 1
H14C H 1.245121 0.166352 0.682046 0.046 Uiso 0.368(2) 1 calc R U P A 1
H14D H 1.136085 0.196899 0.734442 0.046 Uiso 0.368(2) 1 calc R U P A 1
C15 C 1.3000(15) 0.2227(4) 0.6516(13) 0.057(3) Uani 0.368(2) 1 d D . P A 1
H15A H 1.389755 0.225641 0.701585 0.068 Uiso 0.368(2) 1 calc R U P A 1
H15B H 1.355296 0.215178 0.596282 0.068 Uiso 0.368(2) 1 calc R U P A 1
C16 C 1.0928(12) 0.1622(2) 0.5292(7) 0.0334(15) Uani 0.368(2) 1 d D . P A 1
H16A H 1.215065 0.166701 0.523229 0.040 Uiso 0.368(2) 1 calc R U P A 1
H16B H 1.078188 0.134649 0.544526 0.040 Uiso 0.368(2) 1 calc R U P A 1
C17 C 0.999(4) 0.1701(3) 0.4417(9) 0.045(3) Uani 0.368(2) 1 d D . P A 1
H17A H 0.880902 0.161221 0.444011 0.054 Uiso 0.368(2) 1 calc R U P A 1
H17B H 1.051001 0.155137 0.393787 0.054 Uiso 0.368(2) 1 calc R U P A 1
C18 C 1.0864(14) 0.3214(8) 0.432(3) 0.032(2) Uani 0.368(2) 1 d D . P A 1
H18 H 1.194995 0.311357 0.451880 0.038 Uiso 0.368(2) 1 calc R U P A 1
C19 C 1.0780(14) 0.3530(8) 0.377(3) 0.0336(17) Uani 0.368(2) 1 d D . P A 1
H19 H 1.178273 0.363412 0.355304 0.040 Uiso 0.368(2) 1 calc R U P A 1
C20 C 0.9216(13) 0.3698(4) 0.3531(14) 0.0295(16) Uani 0.368(2) 1 d D U P A 1
C21 C 0.7768(11) 0.3522(4) 0.3845(10) 0.0254(15) Uani 0.368(2) 1 d D . P A 1
C22 C 0.7957(13) 0.3192(4) 0.4376(13) 0.0282(14) Uani 0.368(2) 1 d D . P A 1
H22 H 0.697445 0.307293 0.458143 0.034 Uiso 0.368(2) 1 calc R U P A 1
H13A H 0.821(5) 0.4042(15) 0.262(3) 0.034 Uiso 0.368(2) 1 d D U P A 1
H13B H 0.998(4) 0.4084(15) 0.272(4) 0.034 Uiso 0.368(2) 1 d D U P A 1
H14A H 0.611(4) 0.3827(17) 0.313(3) 0.034 Uiso 0.368(2) 1 d D U P A 1
H14B H 0.535(3) 0.3517(8) 0.357(5) 0.034 Uiso 0.368(2) 1 d D U P A 1
Cd2A Cd 1.0090(3) 0.24457(6) 0.54840(13) 0.03034(16) Uani 0.345(2) 1 d D . P B
2
N8A N 1.0334(12) 0.1800(2) 0.6063(6) 0.0288(7) Uani 0.345(2) 1 d D . P B 2
N9A N 0.8042(12) 0.2411(4) 0.6492(7) 0.0480(19) Uani 0.345(2) 1 d D . P B 2
H9AA H 0.813302 0.261939 0.686800 0.058 Uiso 0.345(2) 1 calc R U P B 2
H9AB H 0.700278 0.241913 0.618247 0.058 Uiso 0.345(2) 1 calc R U P B 2
N10A N 1.2613(13) 0.2469(3) 0.6314(8) 0.043(2) Uani 0.345(2) 1 d D . P B 2
H10C H 1.338918 0.259176 0.599206 0.052 Uiso 0.345(2) 1 calc R U P B 2
H10D H 1.250170 0.260492 0.683321 0.052 Uiso 0.345(2) 1 calc R U P B 2
N11A N 0.982(2) 0.2070(3) 0.4199(5) 0.0329(11) Uani 0.345(2) 1 d D . P B 2
H11C H 0.893135 0.215757 0.382446 0.039 Uiso 0.345(2) 1 calc R U P B 2
H11D H 1.077497 0.208997 0.389769 0.039 Uiso 0.345(2) 1 calc R U P B 2
N12A N 0.9681(11) 0.3000(3) 0.4705(9) 0.0277(11) Uani 0.345(2) 1 d D . P B 2
N13A N 0.817(2) 0.3944(3) 0.3063(11) 0.0358(15) Uani 0.345(2) 1 d D . P B 2
N14A N 0.5734(13) 0.3485(5) 0.3876(13) 0.0385(12) Uani 0.345(2) 1 d D . P B 2
C12A C 0.8811(17) 0.1712(3) 0.6523(11) 0.0412(12) Uani 0.345(2) 1 d D . P B 2
H12C H 0.905904 0.149811 0.695787 0.049 Uiso 0.345(2) 1 calc R U P B 2
H12D H 0.790606 0.162463 0.606910 0.049 Uiso 0.345(2) 1 calc R U P B 2
C13A C 0.8179(18) 0.2061(4) 0.7032(8) 0.0377(18) Uani 0.345(2) 1 d D . P B 2
H13G H 0.705213 0.199893 0.724290 0.045 Uiso 0.345(2) 1 calc R U P B 2
H13H H 0.896350 0.210810 0.757552 0.045 Uiso 0.345(2) 1 calc R U P B 2
C14A C 1.1886(14) 0.1789(3) 0.6684(7) 0.0381(18) Uani 0.345(2) 1 d D . P B 2
H14G H 1.241344 0.153104 0.663479 0.046 Uiso 0.345(2) 1 calc R U P B 2
H14H H 1.155418 0.181595 0.731380 0.046 Uiso 0.345(2) 1 calc R U P B 2
C15A C 1.3185(17) 0.2085(4) 0.6534(16) 0.057(3) Uani 0.345(2) 1 d D . P B 2
H15C H 1.396587 0.210017 0.708975 0.068 Uiso 0.345(2) 1 calc R U P B 2
H15D H 1.385571 0.199385 0.603718 0.068 Uiso 0.345(2) 1 calc R U P B 2
C16A C 1.0465(15) 0.1542(2) 0.5268(8) 0.0334(15) Uani 0.345(2) 1 d D . P B 2
H16C H 1.167791 0.151710 0.515480 0.040 Uiso 0.345(2) 1 calc R U P B 2
H16D H 1.005765 0.128217 0.542799 0.040 Uiso 0.345(2) 1 calc R U P B 2
C17A C 0.953(4) 0.1664(3) 0.4426(9) 0.045(3) Uani 0.345(2) 1 d D . P B 2
H17C H 0.830507 0.162364 0.448022 0.054 Uiso 0.345(2) 1 calc R U P B 2
H17D H 0.987258 0.149972 0.392260 0.054 Uiso 0.345(2) 1 calc R U P B 2
C18A C 1.0797(18) 0.3194(9) 0.423(3) 0.032(2) Uani 0.345(2) 1 d D . P B 2
H18A H 1.193775 0.310605 0.425181 0.038 Uiso 0.345(2) 1 calc R U P B 2
C19A C 1.0330(17) 0.3514(8) 0.373(3) 0.0336(17) Uani 0.345(2) 1 d D . P B 2
H19A H 1.118115 0.366272 0.347164 0.040 Uiso 0.345(2) 1 calc R U P B 2
C20A C 0.8643(17) 0.3629(6) 0.3588(19) 0.0295(16) Uani 0.345(2) 1 d D . P B 2
C21A C 0.7451(14) 0.3415(6) 0.4039(19) 0.0254(15) Uani 0.345(2) 1 d D . P B 2
C22A C 0.8034(13) 0.3105(5) 0.4561(15) 0.0282(14) Uani 0.345(2) 1 d D . P B 2
H22A H 0.721732 0.295345 0.484015 0.034 Uiso 0.345(2) 1 calc R U P B 2
H13E H 0.899(3) 0.4100(13) 0.293(6) 0.034 Uiso 0.345(2) 1 d D U P B 2
H13F H 0.736(7) 0.4089(14) 0.326(4) 0.034 Uiso 0.345(2) 1 d D U P B 2
H14E H 0.507(3) 0.3308(12) 0.408(5) 0.034 Uiso 0.345(2) 1 d D U P B 2
H14F H 0.538(4) 0.3708(10) 0.408(5) 0.034 Uiso 0.345(2) 1 d D U P B 2
Cd2B Cd 1.0800(2) 0.24887(3) 0.53871(6) 0.03034(16) Uani 0.2871(11) 1 d D . P C
3
N8B N 1.0366(11) 0.18794(18) 0.6149(5) 0.0288(7) Uani 0.2871(11) 1 d D . P C 3
N9B N 0.9038(11) 0.2619(3) 0.6541(6) 0.0480(19) Uani 0.2871(11) 1 d D . P C 3
H9BA H 0.967194 0.268864 0.705590 0.058 Uiso 0.2871(11) 1 calc R U P C 3
H9BB H 0.832700 0.281744 0.637494 0.058 Uiso 0.2871(11) 1 calc R U P C 3
N10B N 1.3343(11) 0.2381(3) 0.6104(7) 0.043(2) Uani 0.2871(11) 1 d D . P C 3
H10E H 1.408720 0.230692 0.569623 0.052 Uiso 0.2871(11) 1 calc R U P C 3
H10F H 1.373970 0.260116 0.637983 0.052 Uiso 0.2871(11) 1 calc R U P C 3
N11B N 0.977(3) 0.2076(3) 0.4250(6) 0.0329(11) Uani 0.2871(11) 1 d D . P C 3
H11E H 0.865429 0.212827 0.410198 0.039 Uiso 0.2871(11) 1 calc R U P C 3
H11F H 1.034302 0.211449 0.374683 0.039 Uiso 0.2871(11) 1 calc R U P C 3
N12B N 1.0163(14) 0.3016(3) 0.4547(8) 0.0277(11) Uani 0.2871(11) 1 d D . P C 3
N13B N 0.825(3) 0.3994(4) 0.3145(14) 0.0358(15) Uani 0.2871(11) 1 d D . P C 3
N14B N 0.6012(14) 0.3477(6) 0.3944(16) 0.0385(12) Uani 0.2871(11) 1 d D . P C 3
C12B C 0.9299(14) 0.1932(3) 0.6910(7) 0.0412(12) Uani 0.2871(11) 1 d D . P C 3
H12E H 1.002233 0.198456 0.747327 0.049 Uiso 0.2871(11) 1 calc R U P C 3
H12F H 0.865091 0.169181 0.700199 0.049 Uiso 0.2871(11) 1 calc R U P C 3
C13B C 0.8057(13) 0.2272(3) 0.6710(9) 0.0377(18) Uani 0.2871(11) 1 d D . P C 3
H13K H 0.727597 0.221207 0.617228 0.045 Uiso 0.2871(11) 1 calc R U P C 3
H13L H 0.737236 0.231436 0.723513 0.045 Uiso 0.2871(11) 1 calc R U P C 3
C14B C 1.2115(12) 0.1746(3) 0.6419(8) 0.0381(18) Uani 0.2871(11) 1 d D . P C 3
H14K H 1.261524 0.162996 0.588790 0.046 Uiso 0.2871(11) 1 calc R U P C 3
H14L H 1.208294 0.154478 0.689406 0.046 Uiso 0.2871(11) 1 calc R U P C 3
C15B C 1.320(2) 0.2079(4) 0.6776(16) 0.057(3) Uani 0.2871(11) 1 d D . P C 3
H15E H 1.270950 0.218974 0.731461 0.068 Uiso 0.2871(11) 1 calc R U P C 3
H15F H 1.435034 0.198180 0.697147 0.068 Uiso 0.2871(11) 1 calc R U P C 3
C16B C 0.9496(14) 0.1612(3) 0.5474(7) 0.0334(15) Uani 0.2871(11) 1 d D . P C 3
H16E H 0.977168 0.134313 0.565627 0.040 Uiso 0.2871(11) 1 calc R U P C 3
H16F H 0.825517 0.164611 0.548760 0.040 Uiso 0.2871(11) 1 calc R U P C 3
C17B C 0.996(5) 0.1672(3) 0.4542(7) 0.045(3) Uani 0.2871(11) 1 d D . P C 3
H17E H 0.922939 0.150649 0.412650 0.054 Uiso 0.2871(11) 1 calc R U P C 3
H17F H 1.114765 0.159029 0.449937 0.054 Uiso 0.2871(11) 1 calc R U P C 3
C18B C 1.1171(17) 0.3263(6) 0.4150(18) 0.032(2) Uani 0.2871(11) 1 d D . P C 3
H18B H 1.236317 0.322554 0.422855 0.038 Uiso 0.2871(11) 1 calc R U P C 3
C19B C 1.0554(17) 0.3568(9) 0.363(3) 0.0336(17) Uani 0.2871(11) 1 d D . P C 3
H19B H 1.131302 0.371806 0.331147 0.040 Uiso 0.2871(11) 1 calc R U P C 3
C20B C 0.8838(16) 0.3661(6) 0.357(2) 0.0295(16) Uani 0.2871(11) 1 d D . P C 3
C21B C 0.7747(14) 0.3414(7) 0.4013(19) 0.0254(15) Uani 0.2871(11) 1 d D . P C 3
C22B C 0.8489(16) 0.3110(5) 0.4505(16) 0.0282(14) Uani 0.2871(11) 1 d D . P C 3
H22B H 0.777134 0.295466 0.484070 0.034 Uiso 0.2871(11) 1 calc R U P C 3
H13I H 0.871(10) 0.4211(6) 0.336(5) 0.034 Uiso 0.2871(11) 1 d D U P C 3
H13J H 0.722(6) 0.405(2) 0.292(8) 0.034 Uiso 0.2871(11) 1 d D U P C 3
H14I H 0.548(4) 0.339(2) 0.441(4) 0.034 Uiso 0.2871(11) 1 d D U P C 3
H14J H 0.560(14) 0.3709(17) 0.382(7) 0.034 Uiso 0.2871(11) 1 d D U P C 3
Cl1 Cl 0.3759(3) 0.44480(7) 0.38626(15) 0.0315(3) Uani 0.581(3) 1 d D U P D 1
O1 O 0.2119(3) 0.45974(11) 0.3606(3) 0.0440(7) Uani 0.581(3) 1 d D U P D 1
O2 O 0.3681(6) 0.42036(11) 0.4630(2) 0.0357(8) Uani 0.581(3) 1 d D U P D 1
O3 O 0.4345(4) 0.42326(9) 0.3129(2) 0.0438(7) Uani 0.581(3) 1 d D U P D 1
O4 O 0.4893(4) 0.47585(9) 0.4080(3) 0.0468(8) Uani 0.581(3) 1 d D U P D 1
Cl1A Cl 0.3499(8) 0.44681(17) 0.3999(4) 0.0312(5) Uani 0.236(3) 1 d D U P E 2
O1A O 0.2650(11) 0.4789(2) 0.4355(6) 0.0454(9) Uani 0.236(3) 1 d D U P E 2
O2A O 0.3617(17) 0.4166(3) 0.4650(6) 0.0346(10) Uani 0.236(3) 1 d D U P E 2
O3A O 0.2576(11) 0.4337(2) 0.3194(5) 0.0443(8) Uani 0.236(3) 1 d D U P E 2
O4A O 0.5154(8) 0.4581(3) 0.3794(7) 0.0452(9) Uani 0.236(3) 1 d D U P E 2
Cl1B Cl 0.3709(9) 0.4480(2) 0.3942(5) 0.0313(5) Uani 0.183(3) 1 d D U P F 3
O1B O 0.2421(12) 0.4756(3) 0.4066(9) 0.0450(9) Uani 0.183(3) 1 d D U P F 3
O2B O 0.385(2) 0.4223(4) 0.4694(6) 0.0354(10) Uani 0.183(3) 1 d D U P F 3
O3B O 0.3287(16) 0.4267(3) 0.3133(6) 0.0440(9) Uani 0.183(3) 1 d D U P F 3
O4B O 0.5281(10) 0.4672(4) 0.3874(11) 0.0445(9) Uani 0.183(3) 1 d D U P F 3
Cl2 Cl 0.52892(10) 0.09476(3) 0.56049(5) 0.03916(19) Uani 1 1 d . . . . .
O5 O 0.3622(3) 0.08583(11) 0.5191(2) 0.0736(11) Uani 1 1 d . . . . .
O6 O 0.6059(3) 0.06017(9) 0.59971(19) 0.0547(7) Uani 1 1 d . . . . .
O7 O 0.6275(3) 0.10864(7) 0.49114(17) 0.0402(5) Uani 1 1 d . . . . .
O8 O 0.5167(6) 0.12272(14) 0.6286(2) 0.1060(17) Uani 1 1 d . . . . .
Cl3 Cl 0.4940(4) 0.22485(8) 0.39519(19) 0.0339(3) Uani 0.476(3) 1 d D U P G 1
O9 O 0.3518(5) 0.21109(14) 0.3400(3) 0.0542(8) Uani 0.476(3) 1 d D U P G 1
O10 O 0.5537(6) 0.19527(12) 0.4563(3) 0.0540(9) Uani 0.476(3) 1 d D U P G 1
O11 O 0.6250(5) 0.23543(16) 0.3394(3) 0.0489(11) Uani 0.476(3) 1 d D U P G 1
O12 O 0.4460(7) 0.25756(10) 0.4453(3) 0.0543(9) Uani 0.476(3) 1 d D U P G 1
Cl3A Cl 0.4931(7) 0.22464(15) 0.3995(4) 0.0339(4) Uani 0.275(3) 1 d D U P H 2
O9A O 0.3775(10) 0.1938(2) 0.3805(6) 0.0536(10) Uani 0.275(3) 1 d D U P H 2
O10A O 0.5941(10) 0.2167(3) 0.4811(5) 0.0544(10) Uani 0.275(3) 1 d D U P H 2
O11A O 0.5996(12) 0.2286(3) 0.3269(5) 0.0504(12) Uani 0.275(3) 1 d D U P H 2
O12A O 0.4015(12) 0.25947(18) 0.4096(7) 0.0535(9) Uani 0.275(3) 1 d D U P H 2
Cl3B Cl 0.4791(7) 0.22263(15) 0.3980(4) 0.0338(4) Uani 0.249(3) 1 d D U P I 3
O9B O 0.4047(11) 0.18605(17) 0.4130(7) 0.0531(10) Uani 0.249(3) 1 d D U P I 3
O10B O 0.5946(10) 0.2321(3) 0.4732(5) 0.0542(9) Uani 0.249(3) 1 d D U P I 3
O11B O 0.5671(12) 0.2211(3) 0.3178(5) 0.0519(10) Uani 0.249(3) 1 d D U P I 3
O12B O 0.3501(10) 0.2512(2) 0.3881(7) 0.0538(10) Uani 0.249(3) 1 d D U P I 3
Cl4 Cl 1.56312(13) 0.33618(3) 0.66844(7) 0.0358(2) Uani 0.921(3) 1 d D U P J 1
O13 O 1.4650(3) 0.33675(8) 0.58382(10) 0.0609(8) Uani 0.921(3) 1 d D U P J 1
O14 O 1.5110(3) 0.30461(5) 0.72121(15) 0.0570(8) Uani 0.921(3) 1 d D U P J 1
O15 O 1.73749(16) 0.33178(7) 0.65324(16) 0.0513(7) Uani 0.921(3) 1 d D U P J 1
O16 O 1.5399(3) 0.37127(5) 0.71565(16) 0.0629(9) Uani 0.921(3) 1 d D U P J 1
Cl4A Cl 1.5508(14) 0.3358(3) 0.6912(7) 0.0357(6) Uani 0.079(3) 1 d D U P J 2
O13A O 1.589(3) 0.3296(7) 0.5999(7) 0.0561(10) Uani 0.079(3) 1 d D U P J 2
O14A O 1.3980(16) 0.3164(6) 0.7076(14) 0.0566(14) Uani 0.079(3) 1 d D U P J 2
O15A O 1.6853(18) 0.3213(6) 0.7509(11) 0.0540(10) Uani 0.079(3) 1 d D U P J 2
O16A O 1.531(3) 0.3761(3) 0.7066(16) 0.0628(14) Uani 0.079(3) 1 d D U P J 2


_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.
;
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
Cd1 N1 2.384(2) . ?
Cd1 N2 2.278(3) . ?
Cd1 N3 2.312(3) . ?
Cd1 N4 2.279(3) . ?
Cd1 N5 2.246(2) . ?
N1 C1 1.474(4) . ?
N1 C3 1.478(4) . ?
N1 C5 1.479(4) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 C2 1.475(4) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 C4 1.487(4) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 C6 1.484(4) . ?
N5 C7 1.344(4) . ?
N5 C11 1.346(4) . ?
N6 H6A 0.878(5) . ?
N6 H6B 0.878(5) . ?
N6 C9 1.375(4) . ?
N7 H7A 0.878(5) . ?
N7 H7B 0.878(5) . ?
N7 C10 1.387(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.531(4) . ?
C2 H2C 0.9900 . ?
C2 H2D 0.9900 . ?
C3 H3C 0.9900 . ?
C3 H3D 0.9900 . ?
C3 C4 1.519(4) . ?
C4 H4C 0.9900 . ?
C4 H4D 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.513(4) . ?
C6 H6C 0.9900 . ?
C6 H6D 0.9900 . ?
C7 H7 0.9500 . ?
C7 C8 1.374(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(5) . ?
C9 C10 1.413(5) . ?
C10 C11 1.384(4) . ?
C11 H11 0.9500 . ?
Cd2 N8 2.409(5) . ?
Cd2 N9 2.244(7) . ?
Cd2 N10 2.295(7) . ?
Cd2 N11 2.312(6) . ?
Cd2 N12 2.238(5) . ?
N8 C12 1.452(7) . ?
N8 C14 1.483(7) . ?
N8 C16 1.487(7) . ?
N9 H9A 0.9100 . ?
N9 H9B 0.9100 . ?
N9 C13 1.458(9) . ?
N10 H10A 0.9100 . ?
N10 H10B 0.9100 . ?
N10 C15 1.426(12) . ?
N11 H11A 0.9100 . ?
N11 H11B 0.9100 . ?
N11 C17 1.466(8) . ?
N12 C18 1.357(7) . ?
N12 C22 1.336(8) . ?
N13 C20 1.374(7) . ?
N13 H13A 0.879(5) . ?
N13 H13B 0.879(5) . ?
N14 C21 1.383(8) . ?
N14 H14A 0.879(5) . ?
N14 H14B 0.880(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.535(9) . ?
C13 H13C 0.9900 . ?
C13 H13D 0.9900 . ?
C14 H14C 0.9900 . ?
C14 H14D 0.9900 . ?
C14 C15 1.503(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.465(12) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18 0.9500 . ?
C18 C19 1.363(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(8) . ?
C20 C21 1.407(8) . ?
C21 C22 1.388(9) . ?
C22 H22 0.9500 . ?
Cd2A N8A 2.395(6) . ?
Cd2A N9A 2.286(7) . ?
Cd2A N10A 2.261(7) . ?
Cd2A N11A 2.297(6) . ?
Cd2A N12A 2.248(5) . ?
N8A C12A 1.460(8) . ?
N8A C14A 1.475(7) . ?
N8A C16A 1.486(8) . ?
N9A H9AA 0.9100 . ?
N9A H9AB 0.9100 . ?
N9A C13A 1.450(9) . ?
N10A H10C 0.9100 . ?
N10A H10D 0.9100 . ?
N10A C15A 1.432(13) . ?
N11A H11C 0.9100 . ?
N11A H11D 0.9100 . ?
N11A C17A 1.466(8) . ?
N12A C18A 1.343(8) . ?
N12A C22A 1.354(8) . ?
N13A C20A 1.374(7) . ?
N13A H13E 0.879(5) . ?
N13A H13F 0.879(5) . ?
N14A C21A 1.382(8) . ?
N14A H14E 0.880(5) . ?
N14A H14F 0.880(5) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C12A C13A 1.525(9) . ?
C13A H13G 0.9900 . ?
C13A H13H 0.9900 . ?
C14A H14G 0.9900 . ?
C14A H14H 0.9900 . ?
C14A C15A 1.481(10) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C16A C17A 1.460(12) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C18A H18A 0.9500 . ?
C18A C19A 1.372(8) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.392(8) . ?
C20A C21A 1.405(8) . ?
C21A C22A 1.382(8) . ?
C22A H22A 0.9500 . ?
Cd2B N8B 2.427(6) . ?
Cd2B N9B 2.328(7) . ?
Cd2B N10B 2.231(8) . ?
Cd2B N11B 2.305(7) . ?
Cd2B N12B 2.242(6) . ?
N8B C12B 1.468(8) . ?
N8B C14B 1.484(8) . ?
N8B C16B 1.489(8) . ?
N9B H9BA 0.9100 . ?
N9B H9BB 0.9100 . ?
N9B C13B 1.462(10) . ?
N10B H10E 0.9100 . ?
N10B H10F 0.9100 . ?
N10B C15B 1.451(14) . ?
N11B H11E 0.9100 . ?
N11B H11F 0.9100 . ?
N11B C17B 1.469(9) . ?
N12B C18B 1.334(9) . ?
N12B C22B 1.361(9) . ?
N13B C20B 1.375(8) . ?
N13B H13I 0.879(5) . ?
N13B H13J 0.880(5) . ?
N14B C21B 1.386(8) . ?
N14B H14I 0.881(5) . ?
N14B H14J 0.881(5) . ?
C12B H12E 0.9900 . ?
C12B H12F 0.9900 . ?
C12B C13B 1.547(10) . ?
C13B H13K 0.9900 . ?
C13B H13L 0.9900 . ?
C14B H14K 0.9900 . ?
C14B H14L 0.9900 . ?
C14B C15B 1.509(11) . ?
C15B H15E 0.9900 . ?
C15B H15F 0.9900 . ?
C16B H16E 0.9900 . ?
C16B H16F 0.9900 . ?
C16B C17B 1.465(14) . ?
C17B H17E 0.9900 . ?
C17B H17F 0.9900 . ?
C18B H18B 0.9500 . ?
C18B C19B 1.369(9) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.392(8) . ?
C20B C21B 1.411(8) . ?
C21B C22B 1.382(9) . ?
C22B H22B 0.9500 . ?
Cl1 O1 1.4209(10) . ?
Cl1 O2 1.4199(9) . ?
Cl1 O3 1.4217(10) . ?
Cl1 O4 1.4205(10) . ?
Cl1A O1A 1.4203(10) . ?
Cl1A O2A 1.4204(10) . ?
Cl1A O3A 1.4209(10) . ?
Cl1A O4A 1.4208(10) . ?
Cl1B O1B 1.4205(10) . ?
Cl1B O2B 1.4203(10) . ?
Cl1B O3B 1.4209(10) . ?
Cl1B O4B 1.4206(10) . ?
Cl2 O5 1.444(3) . ?
Cl2 O6 1.444(3) . ?
Cl2 O7 1.418(2) . ?
Cl2 O8 1.404(3) . ?
Cl3 O9 1.4202(10) . ?
Cl3 O10 1.4211(10) . ?
Cl3 O11 1.4206(10) . ?
Cl3 O12 1.4205(10) . ?
Cl3A O9A 1.4205(10) . ?
Cl3A O10A 1.4209(10) . ?
Cl3A O11A 1.4206(10) . ?
Cl3A O12A 1.4203(10) . ?
Cl3B O9B 1.4206(10) . ?
Cl3B O10B 1.4208(10) . ?
Cl3B O11B 1.4205(10) . ?
Cl3B O12B 1.4203(10) . ?
Cl4 O13 1.4195(10) . ?
Cl4 O14 1.4216(9) . ?
Cl4 O15 1.4226(9) . ?
Cl4 O16 1.4194(9) . ?
Cl4A O13A 1.4204(10) . ?
Cl4A O14A 1.4205(10) . ?
Cl4A O15A 1.4207(10) . ?
Cl4A O16A 1.4204(10) . ?

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
N2 Cd1 N1 77.31(9) . . ?
N2 Cd1 N3 117.20(10) . . ?
N2 Cd1 N4 116.22(10) . . ?
N3 Cd1 N1 76.76(9) . . ?
N4 Cd1 N1 77.89(9) . . ?
N4 Cd1 N3 112.52(10) . . ?
N5 Cd1 N1 172.19(9) . . ?
N5 Cd1 N2 110.44(10) . . ?
N5 Cd1 N3 98.20(9) . . ?
N5 Cd1 N4 98.90(9) . . ?
C1 N1 Cd1 106.60(18) . . ?
C1 N1 C3 112.5(2) . . ?
C1 N1 C5 111.9(2) . . ?
C3 N1 Cd1 107.23(17) . . ?
C3 N1 C5 112.1(2) . . ?
C5 N1 Cd1 106.02(17) . . ?
Cd1 N2 H2A 109.8 . . ?
Cd1 N2 H2B 109.8 . . ?
H2A N2 H2B 108.2 . . ?
C2 N2 Cd1 109.49(19) . . ?
C2 N2 H2A 109.8 . . ?
C2 N2 H2B 109.8 . . ?
Cd1 N3 H3A 109.7 . . ?
Cd1 N3 H3B 109.7 . . ?
H3A N3 H3B 108.2 . . ?
C4 N3 Cd1 109.76(18) . . ?
C4 N3 H3A 109.7 . . ?
C4 N3 H3B 109.7 . . ?
Cd1 N4 H4A 110.0 . . ?
Cd1 N4 H4B 110.0 . . ?
H4A N4 H4B 108.4 . . ?
C6 N4 Cd1 108.52(18) . . ?
C6 N4 H4A 110.0 . . ?
C6 N4 H4B 110.0 . . ?
C7 N5 Cd1 122.3(2) . . ?
C7 N5 C11 117.4(3) . . ?
C11 N5 Cd1 119.95(19) . . ?
H6A N6 H6B 107.0(9) . . ?
C9 N6 H6A 120(2) . . ?
C9 N6 H6B 125(3) . . ?
H7A N7 H7B 107.1(9) . . ?
C10 N7 H7A 119(2) . . ?
C10 N7 H7B 119(2) . . ?
N1 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
N1 C1 C2 111.6(2) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
N2 C2 C1 110.7(3) . . ?
N2 C2 H2C 109.5 . . ?
N2 C2 H2D 109.5 . . ?
C1 C2 H2C 109.5 . . ?
C1 C2 H2D 109.5 . . ?
H2C C2 H2D 108.1 . . ?
N1 C3 H3C 109.2 . . ?
N1 C3 H3D 109.2 . . ?
N1 C3 C4 112.1(2) . . ?
H3C C3 H3D 107.9 . . ?
C4 C3 H3C 109.2 . . ?
C4 C3 H3D 109.2 . . ?
N3 C4 C3 111.2(3) . . ?
N3 C4 H4C 109.4 . . ?
N3 C4 H4D 109.4 . . ?
C3 C4 H4C 109.4 . . ?
C3 C4 H4D 109.4 . . ?
H4C C4 H4D 108.0 . . ?
N1 C5 H5A 109.1 . . ?
N1 C5 H5B 109.1 . . ?
N1 C5 C6 112.5(2) . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
N4 C6 C5 111.3(2) . . ?
N4 C6 H6C 109.4 . . ?
N4 C6 H6D 109.4 . . ?
C5 C6 H6C 109.4 . . ?
C5 C6 H6D 109.4 . . ?
H6C C6 H6D 108.0 . . ?
N5 C7 H7 118.8 . . ?
N5 C7 C8 122.3(3) . . ?
C8 C7 H7 118.8 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.7(3) . . ?
C9 C8 H8 119.7 . . ?
N6 C9 C8 121.1(3) . . ?
N6 C9 C10 121.2(4) . . ?
C8 C9 C10 117.5(3) . . ?
N7 C10 C9 121.5(3) . . ?
C11 C10 N7 120.8(3) . . ?
C11 C10 C9 117.6(3) . . ?
N5 C11 C10 124.5(3) . . ?
N5 C11 H11 117.8 . . ?
C10 C11 H11 117.8 . . ?
N9 Cd2 N8 76.9(3) . . ?
N9 Cd2 N10 108.4(4) . . ?
N9 Cd2 N11 119.1(5) . . ?
N10 Cd2 N8 76.0(3) . . ?
N10 Cd2 N11 116.0(5) . . ?
N11 Cd2 N8 75.8(3) . . ?
N12 Cd2 N8 166.8(4) . . ?
N12 Cd2 N9 115.0(3) . . ?
N12 Cd2 N10 104.1(4) . . ?
N12 Cd2 N11 92.6(4) . . ?
C12 N8 Cd2 106.7(5) . . ?
C12 N8 C14 113.7(7) . . ?
C12 N8 C16 112.2(7) . . ?
C14 N8 Cd2 107.1(5) . . ?
C14 N8 C16 109.9(7) . . ?
C16 N8 Cd2 106.8(4) . . ?
Cd2 N9 H9A 109.3 . . ?
Cd2 N9 H9B 109.3 . . ?
H9A N9 H9B 108.0 . . ?
C13 N9 Cd2 111.6(5) . . ?
C13 N9 H9A 109.3 . . ?
C13 N9 H9B 109.3 . . ?
Cd2 N10 H10A 109.8 . . ?
Cd2 N10 H10B 109.8 . . ?
H10A N10 H10B 108.3 . . ?
C15 N10 Cd2 109.2(6) . . ?
C15 N10 H10A 109.8 . . ?
C15 N10 H10B 109.8 . . ?
Cd2 N11 H11A 109.5 . . ?
Cd2 N11 H11B 109.5 . . ?
H11A N11 H11B 108.1 . . ?
C17 N11 Cd2 110.8(6) . . ?
C17 N11 H11A 109.5 . . ?
C17 N11 H11B 109.5 . . ?
C18 N12 Cd2 120.6(6) . . ?
C22 N12 Cd2 121.4(6) . . ?
C22 N12 C18 118.0(6) . . ?
C20 N13 H13A 116.0(19) . . ?
C20 N13 H13B 115.9(19) . . ?
H13A N13 H13B 106.6(9) . . ?
C21 N14 H14A 115.2(19) . . ?
C21 N14 H14B 115.1(19) . . ?
H14A N14 H14B 106.7(9) . . ?
N8 C12 H12A 109.4 . . ?
N8 C12 H12B 109.4 . . ?
N8 C12 C13 111.2(7) . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
N9 C13 C12 113.3(7) . . ?
N9 C13 H13C 108.9 . . ?
N9 C13 H13D 108.9 . . ?
C12 C13 H13C 108.9 . . ?
C12 C13 H13D 108.9 . . ?
H13C C13 H13D 107.7 . . ?
N8 C14 H14C 109.2 . . ?
N8 C14 H14D 109.2 . . ?
N8 C14 C15 111.8(7) . . ?
H14C C14 H14D 107.9 . . ?
C15 C14 H14C 109.2 . . ?
C15 C14 H14D 109.2 . . ?
N10 C15 C14 112.9(9) . . ?
N10 C15 H15A 109.0 . . ?
N10 C15 H15B 109.0 . . ?
C14 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
N8 C16 H16A 108.7 . . ?
N8 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C17 C16 N8 114.0(9) . . ?
C17 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
N11 C17 H17A 109.0 . . ?
N11 C17 H17B 109.0 . . ?
C16 C17 N11 112.9(10) . . ?
C16 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
N12 C18 H18 118.4 . . ?
N12 C18 C19 123.2(8) . . ?
C19 C18 H18 118.4 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.4(8) . . ?
C20 C19 H19 120.3 . . ?
N13 C20 C19 120.9(8) . . ?
N13 C20 C21 121.2(8) . . ?
C19 C20 C21 117.8(6) . . ?
N14 C21 C20 119.5(8) . . ?
N14 C21 C22 121.3(8) . . ?
C22 C21 C20 119.2(6) . . ?
N12 C22 C21 122.3(7) . . ?
N12 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
N9A Cd2A N8A 76.1(3) . . ?
N9A Cd2A N11A 118.8(5) . . ?
N10A Cd2A N8A 78.2(3) . . ?
N10A Cd2A N9A 106.8(4) . . ?
N10A Cd2A N11A 119.4(5) . . ?
N11A Cd2A N8A 76.5(3) . . ?
N12A Cd2A N8A 169.6(4) . . ?
N12A Cd2A N9A 107.3(3) . . ?
N12A Cd2A N10A 109.4(3) . . ?
N12A Cd2A N11A 93.4(4) . . ?
C12A N8A Cd2A 108.3(5) . . ?
C12A N8A C14A 112.5(7) . . ?
C12A N8A C16A 110.7(7) . . ?
C14A N8A Cd2A 106.7(5) . . ?
C14A N8A C16A 111.7(7) . . ?
C16A N8A Cd2A 106.7(4) . . ?
Cd2A N9A H9AA 109.2 . . ?
Cd2A N9A H9AB 109.2 . . ?
H9AA N9A H9AB 107.9 . . ?
C13A N9A Cd2A 112.1(5) . . ?
C13A N9A H9AA 109.2 . . ?
C13A N9A H9AB 109.2 . . ?
Cd2A N10A H10C 109.7 . . ?
Cd2A N10A H10D 109.7 . . ?
H10C N10A H10D 108.2 . . ?
C15A N10A Cd2A 109.9(6) . . ?
C15A N10A H10C 109.7 . . ?
C15A N10A H10D 109.7 . . ?
Cd2A N11A H11C 109.4 . . ?
Cd2A N11A H11D 109.4 . . ?
H11C N11A H11D 108.0 . . ?
C17A N11A Cd2A 111.1(6) . . ?
C17A N11A H11C 109.4 . . ?
C17A N11A H11D 109.4 . . ?
C18A N12A Cd2A 128.0(7) . . ?
C18A N12A C22A 116.7(7) . . ?
C22A N12A Cd2A 114.0(5) . . ?
C20A N13A H13E 116.0(19) . . ?
C20A N13A H13F 116.1(19) . . ?
H13E N13A H13F 106.7(9) . . ?
C21A N14A H14E 115.2(19) . . ?
C21A N14A H14F 115.1(19) . . ?
H14E N14A H14F 106.4(9) . . ?
N8A C12A H12C 109.2 . . ?
N8A C12A H12D 109.2 . . ?
N8A C12A C13A 112.2(7) . . ?
H12C C12A H12D 107.9 . . ?
C13A C12A H12C 109.2 . . ?
C13A C12A H12D 109.2 . . ?
N9A C13A C12A 113.8(8) . . ?
N9A C13A H13G 108.8 . . ?
N9A C13A H13H 108.8 . . ?
C12A C13A H13G 108.8 . . ?
C12A C13A H13H 108.8 . . ?
H13G C13A H13H 107.7 . . ?
N8A C14A H14G 108.2 . . ?
N8A C14A H14H 108.2 . . ?
N8A C14A C15A 116.2(7) . . ?
H14G C14A H14H 107.4 . . ?
C15A C14A H14G 108.2 . . ?
C15A C14A H14H 108.2 . . ?
N10A C15A C14A 117.8(10) . . ?
N10A C15A H15C 107.9 . . ?
N10A C15A H15D 107.9 . . ?
C14A C15A H15C 107.9 . . ?
C14A C15A H15D 107.9 . . ?
H15C C15A H15D 107.2 . . ?
N8A C16A H16C 108.3 . . ?
N8A C16A H16D 108.3 . . ?
H16C C16A H16D 107.4 . . ?
C17A C16A N8A 116.0(9) . . ?
C17A C16A H16C 108.3 . . ?
C17A C16A H16D 108.3 . . ?
N11A C17A H17C 108.9 . . ?
N11A C17A H17D 108.9 . . ?
C16A C17A N11A 113.3(10) . . ?
C16A C17A H17C 108.9 . . ?
C16A C17A H17D 108.9 . . ?
H17C C17A H17D 107.7 . . ?
N12A C18A H18A 119.2 . . ?
N12A C18A C19A 121.6(9) . . ?
C19A C18A H18A 119.2 . . ?
C18A C19A H19A 119.1 . . ?
C18A C19A C20A 121.8(9) . . ?
C20A C19A H19A 119.1 . . ?
N13A C20A C19A 121.9(9) . . ?
N13A C20A C21A 121.3(8) . . ?
C19A C20A C21A 116.7(7) . . ?
N14A C21A C20A 120.9(8) . . ?
C22A C21A N14A 120.9(8) . . ?
C22A C21A C20A 117.8(7) . . ?
N12A C22A C21A 124.9(8) . . ?
N12A C22A H22A 117.6 . . ?
C21A C22A H22A 117.6 . . ?
N9B Cd2B N8B 73.4(3) . . ?
N10B Cd2B N8B 77.8(3) . . ?
N10B Cd2B N9B 104.7(4) . . ?
N10B Cd2B N11B 119.8(5) . . ?
N10B Cd2B N12B 123.7(4) . . ?
N11B Cd2B N8B 75.2(3) . . ?
N11B Cd2B N9B 117.1(5) . . ?
N12B Cd2B N8B 158.4(4) . . ?
N12B Cd2B N9B 97.3(3) . . ?
N12B Cd2B N11B 92.8(4) . . ?
C12B N8B Cd2B 111.0(5) . . ?
C12B N8B C14B 114.4(7) . . ?
C12B N8B C16B 109.0(7) . . ?
C14B N8B Cd2B 103.5(5) . . ?
C14B N8B C16B 111.1(7) . . ?
C16B N8B Cd2B 107.6(5) . . ?
Cd2B N9B H9BA 109.9 . . ?
Cd2B N9B H9BB 109.9 . . ?
H9BA N9B H9BB 108.3 . . ?
C13B N9B Cd2B 108.8(6) . . ?
C13B N9B H9BA 109.9 . . ?
C13B N9B H9BB 109.9 . . ?
Cd2B N10B H10E 109.8 . . ?
Cd2B N10B H10F 109.8 . . ?
H10E N10B H10F 108.2 . . ?
C15B N10B Cd2B 109.4(6) . . ?
C15B N10B H10E 109.8 . . ?
C15B N10B H10F 109.8 . . ?
Cd2B N11B H11E 109.5 . . ?
Cd2B N11B H11F 109.5 . . ?
H11E N11B H11F 108.1 . . ?
C17B N11B Cd2B 110.7(8) . . ?
C17B N11B H11E 109.5 . . ?
C17B N11B H11F 109.5 . . ?
C18B N12B Cd2B 130.4(7) . . ?
C18B N12B C22B 116.0(7) . . ?
C22B N12B Cd2B 113.4(6) . . ?
C20B N13B H13I 116.0(19) . . ?
C20B N13B H13J 129(6) . . ?
H13I N13B H13J 106.7(9) . . ?
C21B N14B H14I 114.7(19) . . ?
C21B N14B H14J 120(8) . . ?
H14I N14B H14J 106.3(9) . . ?
N8B C12B H12E 109.7 . . ?
N8B C12B H12F 109.7 . . ?
N8B C12B C13B 110.0(7) . . ?
H12E C12B H12F 108.2 . . ?
C13B C12B H12E 109.7 . . ?
C13B C12B H12F 109.7 . . ?
N9B C13B C12B 108.7(7) . . ?
N9B C13B H13K 110.0 . . ?
N9B C13B H13L 110.0 . . ?
C12B C13B H13K 110.0 . . ?
C12B C13B H13L 110.0 . . ?
H13K C13B H13L 108.3 . . ?
N8B C14B H14K 109.6 . . ?
N8B C14B H14L 109.6 . . ?
N8B C14B C15B 110.5(8) . . ?
H14K C14B H14L 108.1 . . ?
C15B C14B H14K 109.6 . . ?
C15B C14B H14L 109.6 . . ?
N10B C15B C14B 112.5(12) . . ?
N10B C15B H15E 109.1 . . ?
N10B C15B H15F 109.1 . . ?
C14B C15B H15E 109.1 . . ?
C14B C15B H15F 109.1 . . ?
H15E C15B H15F 107.8 . . ?
N8B C16B H16E 108.7 . . ?
N8B C16B H16F 108.7 . . ?
H16E C16B H16F 107.6 . . ?
C17B C16B N8B 114.0(11) . . ?
C17B C16B H16E 108.7 . . ?
C17B C16B H16F 108.7 . . ?
N11B C17B H17E 109.1 . . ?
N11B C17B H17F 109.1 . . ?
C16B C17B N11B 112.5(13) . . ?
C16B C17B H17E 109.1 . . ?
C16B C17B H17F 109.1 . . ?
H17E C17B H17F 107.8 . . ?
N12B C18B H18B 118.7 . . ?
N12B C18B C19B 122.6(9) . . ?
C19B C18B H18B 118.7 . . ?
C18B C19B H19B 119.3 . . ?
C18B C19B C20B 121.4(9) . . ?
C20B C19B H19B 119.3 . . ?
N13B C20B C19B 121.2(9) . . ?
N13B C20B C21B 121.6(9) . . ?
C19B C20B C21B 117.1(7) . . ?
N14B C21B C20B 120.5(9) . . ?
C22B C21B N14B 122.5(9) . . ?
C22B C21B C20B 117.0(7) . . ?
N12B C22B C21B 125.4(8) . . ?
N12B C22B H22B 117.3 . . ?
C21B C22B H22B 117.3 . . ?
O1 Cl1 O3 109.36(9) . . ?
O2 Cl1 O1 109.58(9) . . ?
O2 Cl1 O3 109.46(9) . . ?
O2 Cl1 O4 109.62(9) . . ?
O4 Cl1 O1 109.43(9) . . ?
O4 Cl1 O3 109.38(9) . . ?
O1A Cl1A O2A 109.52(9) . . ?
O1A Cl1A O3A 109.45(9) . . ?
O1A Cl1A O4A 109.48(9) . . ?
O2A Cl1A O3A 109.48(9) . . ?
O2A Cl1A O4A 109.49(9) . . ?
O3A Cl1A O4A 109.42(9) . . ?
O1B Cl1B O3B 109.44(9) . . ?
O1B Cl1B O4B 109.46(9) . . ?
O2B Cl1B O1B 109.51(9) . . ?
O2B Cl1B O3B 109.47(9) . . ?
O2B Cl1B O4B 109.51(9) . . ?
O4B Cl1B O3B 109.44(9) . . ?
O5 Cl2 O6 109.60(19) . . ?
O7 Cl2 O5 107.58(17) . . ?
O7 Cl2 O6 109.40(15) . . ?
O8 Cl2 O5 109.9(3) . . ?
O8 Cl2 O6 109.5(2) . . ?
O8 Cl2 O7 110.8(3) . . ?
O9 Cl3 O10 109.44(9) . . ?
O9 Cl3 O11 109.52(9) . . ?
O9 Cl3 O12 109.54(9) . . ?
O11 Cl3 O10 109.43(9) . . ?
O12 Cl3 O10 109.42(9) . . ?
O12 Cl3 O11 109.47(9) . . ?
O9A Cl3A O10A 109.45(9) . . ?
O9A Cl3A O11A 109.52(9) . . ?
O11A Cl3A O10A 109.40(9) . . ?
O12A Cl3A O9A 109.47(9) . . ?
O12A Cl3A O10A 109.48(9) . . ?
O12A Cl3A O11A 109.50(9) . . ?
O9B Cl3B O10B 109.45(9) . . ?
O9B Cl3B O11B 109.46(9) . . ?
O11B Cl3B O10B 109.47(9) . . ?
O12B Cl3B O9B 109.47(9) . . ?
O12B Cl3B O10B 109.46(9) . . ?
O12B Cl3B O11B 109.51(9) . . ?
O13 Cl4 O14 109.36(8) . . ?
O13 Cl4 O15 109.48(8) . . ?
O14 Cl4 O15 109.25(8) . . ?
O16 Cl4 O13 109.75(8) . . ?
O16 Cl4 O14 109.53(8) . . ?
O16 Cl4 O15 109.46(8) . . ?
O13A Cl4A O14A 109.47(9) . . ?
O13A Cl4A O15A 109.46(9) . . ?
O14A Cl4A O15A 109.46(9) . . ?
O16A Cl4A O13A 109.49(9) . . ?
O16A Cl4A O14A 109.48(9) . . ?
O16A Cl4A O15A 109.46(9) . . ?

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_hbond_publ_flag
N2 H2A O9A 0.91 2.56 3.085(8) 117.4 2 yes
N2 H2A O15 0.91 2.38 3.174(4) 146.1 3_766 yes
N2 H2A O15A 0.91 2.19 3.089(19) 172.2 3_766 yes
N2 H2B O7 0.91 2.29 3.130(4) 153.1 2 yes
N3 H3A N6 0.91 2.33 3.232(4) 172.2 1_455 yes
N3 H3B O1 0.91 2.26 2.890(4) 126.4 . yes
N3 H3B O3A 0.91 2.59 3.423(9) 153.0 . yes
N4 H4A O4 0.91 2.37 3.207(5) 153.5 . yes
N4 H4A O1A 0.91 2.03 2.856(10) 150.5 . yes
N4 H4A O1B 0.91 2.16 2.933(12) 142.6 . yes
N4 H4B O2B 0.91 2.56 3.099(16) 118.6 3_666 yes
N4 H4B O16 0.91 2.56 3.201(4) 127.9 3_766 yes
N4 H4B O16A 0.91 2.37 3.04(2) 130.2 3_766 yes
N6 H6A O5 0.878(5) 2.229(8) 3.105(5) 176(4) 4_665 yes
N6 H6B O6 0.878(5) 2.235(11) 3.085(5) 163(3) 2_655 yes
N7 H7A O3 0.878(5) 2.33(2) 3.009(5) 135(3) . yes
N7 H7B O5 0.878(5) 2.289(14) 3.128(4) 160(3) 4_665 yes
C2 H2D O14A 0.99 2.49 3.20(2) 128.4 3_666 yes
C4 H4C O1 0.99 2.54 3.152(4) 120.2 . yes
C4 H4C O1B 0.99 2.58 3.315(11) 131.1 . yes
C4 H4D O4A 0.99 2.59 3.368(8) 135.3 1_455 yes
C4 H4D O4B 0.99 2.48 3.192(10) 128.9 1_455 yes
C6 H6D O4A 0.99 2.46 3.340(11) 147.8 3_666 yes
C6 H6D O4B 0.99 2.49 3.338(16) 143.7 3_666 yes
C8 H8 O7 0.95 2.38 3.260(4) 153.8 2_655 yes
C11 H11 O3A 0.95 2.50 3.433(9) 166.4 . yes
C11 H11 O3B 0.95 2.49 3.365(12) 153.3 . yes
N9 H9A O15 0.91 2.53 3.263(12) 138.0 1_455 yes
N9 H9B O10 0.91 2.57 3.303(14) 138.5 . yes
N10 H10A O13 0.91 2.59 3.459(9) 159.7 . yes
N10 H10A O14 0.91 2.54 3.012(7) 112.6 . yes
N10 H10B O11 0.91 2.31 3.150(11) 152.7 4_666 yes
N11 H11A O11 0.91 2.38 3.201(18) 150.1 . yes
N11 H11B O9 0.91 2.22 3.096(19) 161.0 1_655 yes
N13 H13B O8 0.879(5) 2.38(7) 2.886(10) 116(5) 4_665 yes
N14 H14A O3 0.879(5) 1.98(4) 2.474(9) 114(4) . yes
N9A H9AA O15A 0.91 2.51 3.33(2) 149.9 1_455 yes
N9A H9AB O10A 0.91 2.30 3.000(15) 133.2 . yes
N10A H10D O11A 0.91 2.54 3.356(15) 149.7 4_666 yes
N10A H10D O14A 0.91 2.27 2.83(2) 119.4 . yes
N11A H11C O11A 0.91 2.44 3.31(2) 158.7 . yes
N11A H11D O9A 0.91 2.45 3.26(2) 149.2 1_655 yes
N11A H11D O15A 0.91 2.51 3.22(2) 135.7 4_565 yes
C13A H13H O12A 0.99 2.47 3.293(17) 140.6 4_666 yes
C14A H14G O8 0.99 2.51 3.331(11) 140.4 1_655 yes
C17A H17C O7 0.99 2.57 3.38(2) 139.3 . yes
C18A H18A O12A 0.95 2.44 3.30(2) 151.0 1_655 yes
C22A H22A O13A 0.95 2.39 2.90(2) 112.9 1_455 yes
N14A H14E O12A 0.880(5) 2.60(4) 3.39(2) 150(6) . yes
N14A H14F O2A 0.880(5) 2.31(2) 3.16(2) 160(4) . yes
N9B H9BA O11B 0.91 1.81 2.716(14) 170.7 4_666 yes
N10B H10E Cl3B 0.91 2.65 3.463(13) 148.9 1_655 yes
N10B H10E O10B 0.91 2.13 3.005(15) 162.4 1_655 yes
N11B H11E O10B 0.91 2.49 3.27(2) 144.0 . yes
C13B H13K O10B 0.99 2.33 3.256(14) 155.3 . yes
C13B H13L O12B 0.99 2.59 3.285(16) 126.8 4_666 yes
C14B H14K O8 0.99 2.49 3.026(10) 114.0 1_655 yes
C16B H16F O7 0.99 2.59 3.189(9) 118.7 . yes
C17B H17F O9B 0.99 2.57 3.40(4) 141.1 1_655 yes
C19B H19B O3B 0.95 2.49 3.37(2) 154.0 1_655 yes

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
Cd1 N1 C1 C2 39.2(3) . . . . ?
Cd1 N1 C3 C4 40.4(3) . . . . ?
Cd1 N1 C5 C6 38.0(3) . . . . ?
Cd1 N2 C2 C1 43.0(3) . . . . ?
Cd1 N3 C4 C3 40.0(3) . . . . ?
Cd1 N4 C6 C5 43.2(3) . . . . ?
Cd1 N5 C7 C8 172.7(2) . . . . ?
Cd1 N5 C11 C10 -171.9(2) . . . . ?
N1 C1 C2 N2 -57.5(4) . . . . ?
N1 C3 C4 N3 -56.1(3) . . . . ?
N1 C5 C6 N4 -57.2(3) . . . . ?
N5 C7 C8 C9 -0.5(5) . . . . ?
N6 C9 C10 N7 0.4(5) . . . . ?
N6 C9 C10 C11 176.7(3) . . . . ?
N7 C10 C11 N5 175.1(3) . . . . ?
C1 N1 C3 C4 157.3(2) . . . . ?
C1 N1 C5 C6 -77.9(3) . . . . ?
C3 N1 C1 C2 -78.0(3) . . . . ?
C3 N1 C5 C6 154.7(3) . . . . ?
C5 N1 C1 C2 154.7(3) . . . . ?
C5 N1 C3 C4 -75.6(3) . . . . ?
C7 N5 C11 C10 1.0(4) . . . . ?
C7 C8 C9 N6 -175.9(3) . . . . ?
C7 C8 C9 C10 0.2(5) . . . . ?
C8 C9 C10 N7 -175.7(3) . . . . ?
C8 C9 C10 C11 0.6(4) . . . . ?
C9 C10 C11 N5 -1.3(5) . . . . ?
C11 N5 C7 C8 -0.1(5) . . . . ?
Cd2 N8 C12 C13 -39.7(10) . . . . ?
Cd2 N8 C14 C15 -33.4(10) . . . . ?
Cd2 N8 C16 C17 -36.9(13) . . . . ?
Cd2 N9 C13 C12 -35.6(13) . . . . ?
Cd2 N10 C15 C14 -46.2(14) . . . . ?
Cd2 N11 C17 C16 -38(2) . . . . ?
Cd2 N12 C18 C19 176(3) . . . . ?
Cd2 N12 C22 C21 -178.6(15) . . . . ?
N8 C12 C13 N9 52.9(14) . . . . ?
N8 C14 C15 N10 55.8(15) . . . . ?
N8 C16 C17 N11 53(2) . . . . ?
N12 C18 C19 C20 5(7) . . . . ?
N13 C20 C21 N14 0(3) . . . . ?
N13 C20 C21 C22 -179.4(19) . . . . ?
N14 C21 C22 N12 -178.9(17) . . . . ?
C12 N8 C14 C15 -151.0(9) . . . . ?
C12 N8 C16 C17 79.7(14) . . . . ?
C14 N8 C12 C13 78.1(11) . . . . ?
C14 N8 C16 C17 -152.8(12) . . . . ?
C16 N8 C12 C13 -156.4(9) . . . . ?
C16 N8 C14 C15 82.3(10) . . . . ?
C18 N12 C22 C21 1(4) . . . . ?
C18 C19 C20 N13 177(3) . . . . ?
C18 C19 C20 C21 -2(5) . . . . ?
C19 C20 C21 N14 179(3) . . . . ?
C19 C20 C21 C22 0(4) . . . . ?
C20 C21 C22 N12 1(3) . . . . ?
C22 N12 C18 C19 -4(6) . . . . ?
Cd2A N8A C12A C13A -37.2(12) . . . . ?
Cd2A N8A C14A C15A -23.3(14) . . . . ?
Cd2A N8A C16A C17A -33.0(14) . . . . ?
Cd2A N9A C13A C12A -33.6(15) . . . . ?
Cd2A N10A C15A C14A -33(2) . . . . ?
Cd2A N11A C17A C16A -36(2) . . . . ?
Cd2A N12A C18A C19A 175(3) . . . . ?
Cd2A N12A C22A C21A -174(2) . . . . ?
N8A C12A C13A N9A 49.2(16) . . . . ?
N8A C14A C15A N10A 40(2) . . . . ?
N8A C16A C17A N11A 48(2) . . . . ?
N12A C18A C19A C20A -8(7) . . . . ?
N13A C20A C21A N14A 8(5) . . . . ?
N13A C20A C21A C22A -179(3) . . . . ?
N14A C21A C22A N12A 175(2) . . . . ?
C12A N8A C14A C15A -141.9(13) . . . . ?
C12A N8A C16A C17A 84.6(15) . . . . ?
C14A N8A C12A C13A 80.5(12) . . . . ?
C14A N8A C16A C17A -149.2(13) . . . . ?
C16A N8A C12A C13A -153.8(10) . . . . ?
C16A N8A C14A C15A 93.0(14) . . . . ?
C18A N12A C22A C21A -6(4) . . . . ?
C18A C19A C20A N13A -178(4) . . . . ?
C18A C19A C20A C21A 4(6) . . . . ?
C19A C20A C21A N14A -174(3) . . . . ?
C19A C20A C21A C22A -2(5) . . . . ?
C20A C21A C22A N12A 3(4) . . . . ?
C22A N12A C18A C19A 9(6) . . . . ?
Cd2B N8B C12B C13B 29.7(10) . . . . ?
Cd2B N8B C14B C15B 41.7(13) . . . . ?
Cd2B N8B C16B C17B 32.4(16) . . . . ?
Cd2B N9B C13B C12B 54.7(10) . . . . ?
Cd2B N10B C15B C14B 43.5(19) . . . . ?
Cd2B N11B C17B C16B 43(3) . . . . ?
Cd2B N12B C18B C19B 178(3) . . . . ?
Cd2B N12B C22B C21B -178(2) . . . . ?
N8B C12B C13B N9B -57.1(12) . . . . ?
N8B C14B C15B N10B -61(2) . . . . ?
N8B C16B C17B N11B -52(3) . . . . ?
N12B C18B C19B C20B 7(7) . . . . ?
N13B C20B C21B N14B 7(5) . . . . ?
N13B C20B C21B C22B -173(3) . . . . ?
N14B C21B C22B N12B 175(3) . . . . ?
C12B N8B C14B C15B -79.2(14) . . . . ?
C12B N8B C16B C17B 152.9(16) . . . . ?
C14B N8B C12B C13B 146.3(8) . . . . ?
C14B N8B C16B C17B -80.2(17) . . . . ?
C16B N8B C12B C13B -88.7(9) . . . . ?
C16B N8B C14B C15B 156.9(12) . . . . ?
C18B N12B C22B C21B 7(4) . . . . ?
C18B C19B C20B N13B 172(4) . . . . ?
C18B C19B C20B C21B -4(6) . . . . ?
C19B C20B C21B N14B -177(3) . . . . ?
C19B C20B C21B C22B 3(5) . . . . ?
C20B C21B C22B N12B -5(5) . . . . ?
C22B N12B C18B C19B -8(5) . . . . ?

_olex2_exptl_crystal_mounting_method mounted
_olex2_submission_special_instructions 'No special instructions were received'
