# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_bwn16116c
_database_code_depnum_ccdc_archive 'CCDC 1479938'
_audit_update_record             
;
2016-07-27 deposited with the CCDC.
2016-09-28 downloaded from the CCDC.
;
_audit_creation_date             2016-04-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C8 Cu4 N32), 2(H2 O)'
_chemical_formula_sum            'C4 H4 Cu2 N16 O2'
_chemical_formula_weight         435.31
_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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   11.320(3)
_cell_length_b                   7.635(3)
_cell_length_c                   8.702(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 129.88(2)
_cell_angle_gamma                90.00
_cell_volume                     577.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    917
_cell_measurement_temperature    153.1500
_cell_measurement_theta_max      27.4739
_cell_measurement_theta_min      3.5502
_exptl_absorpt_coefficient_mu    3.738
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8391
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2001
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.55
_diffrn_ambient_temperature      153.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
scan:
	Number of images: 330
	           Slice: -110.0000 - 55.0000
	     Image width: 0.5000
	        Exp time: 15.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 44.7052
	          2theta: -20.1582
scan:
	Number of images: 300
	           Slice: -110.0000 - 40.0000
	     Image width: 0.5000
	        Exp time: 15.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 44.7052
	          2theta: -20.1582
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       dtprofit.ref
_diffrn_number_total             1232
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.1653
_diffrn_orient_matrix_UB_12      0.0421
_diffrn_orient_matrix_UB_13      -0.0368
_diffrn_orient_matrix_UB_21      -0.0545
_diffrn_orient_matrix_UB_22      -0.0037
_diffrn_orient_matrix_UB_23      -0.1665
_diffrn_orient_matrix_UB_31      -0.0881
_diffrn_orient_matrix_UB_32      -0.1153
_diffrn_orient_matrix_UB_33      -0.0370
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           90.0000
_diffrn_source_power             4.5000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                602
_reflns_number_total             653
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
????
;
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         653
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0265
_refine_ls_restrained_S_all      1.141
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0275P)²+1.7059P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0622
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All O(H) groups
2.a Riding coordinates:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.2500 0.2500 0.0000 0.00728(15) Uani 1 d . . 2 S T P
O1 O 0.0000 0.4039(3) -0.2500 0.0134(5) Uani 1 d . . 2 S T P
H1 H -0.0391 0.4695 -0.2157 0.016 Uiso 1 d . . 1 R . .
N1 N 0.2529(2) -0.0123(3) -0.2405(3) 0.0092(4) Uani 1 d . . 1 . . .
N3 N 0.3216(2) 0.3545(3) -0.1385(3) 0.0087(4) Uani 1 d . . 1 . . .
N2 N 0.1778(2) 0.0356(3) -0.1756(3) 0.0085(4) Uani 1 d . . 1 . . .
N4 N 0.4457(2) 0.3096(3) -0.1189(3) 0.0096(4) Uani 1 d . . 1 . . .
C1 C 0.0575(3) -0.0749(3) -0.2640(4) 0.0081(4) Uani 1 d . . 1 . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0103(2) 0.0069(2) 0.0093(2) -0.00085(15) 0.00846(18) -0.00139(15)
O1 0.0145(12) 0.0150(12) 0.0176(13) 0.000 0.0134(11) 0.000
N1 0.0113(9) 0.0096(10) 0.0108(9) -0.0010(8) 0.0090(8) 0.0005(8)
N3 0.0097(9) 0.0089(10) 0.0098(9) 0.0002(7) 0.0073(8) -0.0005(8)
N2 0.0104(9) 0.0097(9) 0.0099(9) 0.0000(8) 0.0086(8) 0.0002(8)
N4 0.0098(9) 0.0118(10) 0.0111(9) -0.0009(8) 0.0085(8) -0.0013(8)
C1 0.0094(10) 0.0079(11) 0.0093(10) 0.0023(9) 0.0071(9) 0.0027(9)

_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 N3 2.000(2) 7 ?
Cu1 N3 2.000(2) . ?
Cu1 N2 2.020(2) 7 ?
Cu1 N2 2.020(2) . ?
O1 H1 0.8400 . ?
N1 N3 1.310(3) 4_544 ?
N1 N2 1.338(3) . ?
N3 N1 1.310(3) 4_554 ?
N3 N4 1.345(3) . ?
N2 C1 1.348(3) . ?
N4 C1 1.331(3) 4_554 ?
C1 N4 1.331(3) 4_544 ?
C1 C1 1.470(4) 2_554 ?

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
N3 Cu1 N3 180.0 7 . ?
N3 Cu1 N2 89.48(8) . . ?
N3 Cu1 N2 90.52(8) . 7 ?
N3 Cu1 N2 90.52(8) 7 . ?
N3 Cu1 N2 89.48(8) 7 7 ?
N2 Cu1 N2 180.0 . 7 ?
N3 N1 N2 107.16(19) 4_544 . ?
N1 N3 Cu1 119.52(15) 4_554 . ?
N1 N3 N4 112.48(19) 4_554 . ?
N4 N3 Cu1 127.94(16) . . ?
N1 N2 Cu1 118.84(15) . . ?
N1 N2 C1 105.72(19) . . ?
C1 N2 Cu1 135.23(16) . . ?
C1 N4 N3 102.73(19) 4_554 . ?
N2 C1 C1 125.7(2) . 2_554 ?
N4 C1 N2 111.9(2) 4_544 . ?
N4 C1 C1 122.4(2) 4_544 2_554 ?

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
O1 H1 N1 0.84 2.23 2.922(2) 140.2 3_455

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 N3 N4 C1 -177.13(16) . . . 4_554 ?
Cu1 N2 C1 N4 174.60(17) . . . 4_544 ?
Cu1 N2 C1 C1 -6.5(4) . . . 2_554 ?
N1 N3 N4 C1 0.2(3) 4_554 . . 4_554 ?
N1 N2 C1 N4 0.2(3) . . . 4_544 ?
N1 N2 C1 C1 179.1(2) . . . 2_554 ?
N3 Cu1 N3 N1 149(3) 7 . . 4_554 ?
N3 Cu1 N3 N4 -34(3) 7 . . . ?
N3 Cu1 N2 N1 -149.38(17) 7 . . . ?
N3 Cu1 N2 N1 30.62(17) . . . . ?
N3 Cu1 N2 C1 36.8(2) 7 . . . ?
N3 Cu1 N2 C1 -143.2(2) . . . . ?
N3 N1 N2 Cu1 -175.59(14) 4_544 . . . ?
N3 N1 N2 C1 -0.1(2) 4_544 . . . ?
N2 Cu1 N3 N1 -70.79(18) 7 . . 4_554 ?
N2 Cu1 N3 N1 109.21(18) . . . 4_554 ?
N2 Cu1 N3 N4 -73.7(2) . . . . ?
N2 Cu1 N3 N4 106.3(2) 7 . . . ?
N2 Cu1 N2 N1 165(3) 7 . . . ?
N2 Cu1 N2 C1 -9(3) 7 . . . ?

_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_bwn16021
_database_code_depnum_ccdc_archive 'CCDC 1479939'
_audit_update_record             
;
2016-07-27 deposited with the CCDC.
2016-09-28 downloaded from the CCDC.
;
_audit_creation_date             2016-03-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C4 H8 N16 O4 Zn2)'
_chemical_formula_sum            'C2 H4 N8 O2 Zn'
_chemical_formula_weight         237.50
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   10.821(2)
_cell_length_b                   10.476(2)
_cell_length_c                   7.7269(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 128.07(3)
_cell_angle_gamma                90.00
_cell_volume                     689.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1272
_cell_measurement_temperature    153.1500
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      3.0821
_exptl_absorpt_coefficient_mu    3.543
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8532
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.288
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2641
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.89
_diffrn_ambient_temperature      153.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 45.0630
	          2theta: -20.1711
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 45.0630
	          2theta: -20.1711
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       dtprofit.ref
_diffrn_number_total             828
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0094
_diffrn_orient_matrix_UB_12      -0.0161
_diffrn_orient_matrix_UB_13      0.1159
_diffrn_orient_matrix_UB_21      -0.0468
_diffrn_orient_matrix_UB_22      0.0828
_diffrn_orient_matrix_UB_23      0.0077
_diffrn_orient_matrix_UB_31      -0.1204
_diffrn_orient_matrix_UB_32      -0.0757
_diffrn_orient_matrix_UB_33      0.0823
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           90.0000
_diffrn_source_power             4.5000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                776
_reflns_number_total             786
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
????
;
_refine_diff_density_max         0.909
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.277
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.399
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         786
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0260
_refine_ls_restrained_S_all      1.399
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0730P)²+0.3400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.1254
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O1(H1A,H1B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.0000 0.28693(4) 0.2500 0.0085(3) Uani 1 d . . 2 S T P
O1 O 0.0001(4) 0.28369(17) 0.5166(5) 0.0152(6) Uani 1 d . . 1 . . .
H1A H 0.0480 0.3372 0.6194 0.018 Uiso 1 d . . 1 R . .
H1B H -0.0649 0.2426 0.5204 0.018 Uiso 1 d . . 1 R . .
N1 N 0.1916(3) 0.4150(2) 0.4215(4) 0.0097(5) Uani 1 d . . 1 . . .
N2 N 0.1864(3) 0.5378(2) 0.3777(4) 0.0122(6) Uani 1 d . . 1 . . .
N5 N -0.1633(3) 0.1160(3) 0.0978(4) 0.0097(5) Uani 1 d . . 1 . . .
N6 N 0.3276(3) 0.5898(2) 0.5257(4) 0.0122(5) Uani 1 d . . 1 . . .
C1 C -0.0831(3) 0.0066(3) 0.1577(4) 0.0094(6) Uani 1 d . . 1 . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0075(4) 0.0075(4) 0.0071(4) 0.000 0.0027(3) 0.000
O1 0.0207(13) 0.0168(13) 0.0108(13) -0.0063(7) 0.0110(11) -0.0091(7)
N1 0.0087(12) 0.0082(11) 0.0087(11) 0.0013(9) 0.0036(9) 0.0003(9)
N2 0.0090(11) 0.0097(11) 0.0125(13) 0.0012(9) 0.0039(11) -0.0007(9)
N5 0.0069(11) 0.0095(12) 0.0089(11) -0.0010(9) 0.0031(10) -0.0002(9)
N6 0.0097(12) 0.0100(12) 0.0104(12) 0.0008(9) 0.0029(10) -0.0008(9)
C1 0.0084(14) 0.0080(12) 0.0077(13) -0.0009(10) 0.0029(11) -0.0004(10)

_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 O1 2.060(3) 2 ?
Zn1 O1 2.060(3) . ?
Zn1 N1 2.113(3) 2 ?
Zn1 N1 2.113(3) . ?
Zn1 N5 2.269(3) . ?
Zn1 N5 2.269(3) 2 ?
O1 H1A 0.8400 . ?
O1 H1B 0.8400 . ?
N1 N2 1.322(3) . ?
N1 N5 1.337(4) 8_556 ?
N2 N6 1.336(4) . ?
N5 N1 1.337(4) 8_455 ?
N5 C1 1.337(4) . ?
N6 C1 1.333(4) 8_556 ?
C1 N6 1.333(4) 8_455 ?
C1 C1 1.452(5) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O1 178.11(10) 2 . ?
O1 Zn1 N1 89.33(10) . . ?
O1 Zn1 N1 91.87(11) 2 . ?
O1 Zn1 N1 91.87(11) . 2 ?
O1 Zn1 N1 89.33(10) 2 2 ?
O1 Zn1 N5 91.44(9) . . ?
O1 Zn1 N5 87.07(10) 2 . ?
O1 Zn1 N5 91.44(9) 2 2 ?
O1 Zn1 N5 87.07(10) . 2 ?
N1 Zn1 N1 101.21(14) 2 . ?
N1 Zn1 N5 91.51(9) 2 . ?
N1 Zn1 N5 167.23(11) . . ?
N1 Zn1 N5 91.51(9) . 2 ?
N1 Zn1 N5 167.23(11) 2 2 ?
N5 Zn1 N5 75.81(14) . 2 ?
Zn1 O1 H1A 123.6 . . ?
Zn1 O1 H1B 124.0 . . ?
H1A O1 H1B 110.6 . . ?
N2 N1 Zn1 125.9(2) . . ?
N2 N1 N5 109.6(2) . 8_556 ?
N5 N1 Zn1 124.5(2) 8_556 . ?
N1 N2 N6 109.4(2) . . ?
N1 N5 Zn1 140.3(2) 8_455 . ?
C1 N5 Zn1 111.44(19) . . ?
C1 N5 N1 104.4(2) . 8_455 ?
C1 N6 N2 104.7(2) 8_556 . ?
N5 C1 C1 119.14(16) . 2 ?
N6 C1 N5 112.0(2) 8_455 . ?
N6 C1 C1 128.78(17) 8_455 2 ?

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
O1 H1A N2 0.84 2.06 2.900(4) 174.2 6_566
O1 H1B N6 0.84 1.99 2.789(3) 157.4 3_445

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 N2 N6 177.12(19) . . . . ?
Zn1 N5 C1 N6 -162.37(19) . . . 8_455 ?
Zn1 N5 C1 C1 15.2(4) . . . 2 ?
O1 Zn1 N1 N2 -108.1(3) . . . . ?
O1 Zn1 N1 N2 73.3(2) 2 . . . ?
O1 Zn1 N1 N5 -109.4(3) 2 . . 8_556 ?
O1 Zn1 N1 N5 69.2(3) . . . 8_556 ?
O1 Zn1 N5 N1 -65.9(3) 2 . . 8_455 ?
O1 Zn1 N5 N1 115.2(3) . . . 8_455 ?
O1 Zn1 N5 C1 87.0(2) 2 . . . ?
O1 Zn1 N5 C1 -91.9(2) . . . . ?
N1 Zn1 N1 N2 -16.4(2) 2 . . . ?
N1 Zn1 N1 N5 161.0(3) 2 . . 8_556 ?
N1 Zn1 N5 N1 23.3(4) 2 . . 8_455 ?
N1 Zn1 N5 N1 -151.4(5) . . . 8_455 ?
N1 Zn1 N5 C1 1.5(6) . . . . ?
N1 Zn1 N5 C1 176.2(2) 2 . . . ?
N1 N2 N6 C1 0.4(3) . . . 8_556 ?
N1 N5 C1 N6 0.1(4) 8_455 . . 8_455 ?
N1 N5 C1 C1 177.7(3) 8_455 . . 2 ?
N5 Zn1 N1 N2 158.3(4) . . . . ?
N5 Zn1 N1 N2 164.8(2) 2 . . . ?
N5 Zn1 N1 N5 -17.9(3) 2 . . 8_556 ?
N5 Zn1 N1 N5 -24.4(5) . . . 8_556 ?
N5 Zn1 N5 N1 -158.2(4) 2 . . 8_455 ?
N5 Zn1 N5 C1 -5.28(15) 2 . . . ?
N5 N1 N2 N6 -0.5(3) 8_556 . . . ?

_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_bwn16023
_database_code_depnum_ccdc_archive 'CCDC 1479940'
_audit_update_record             
;
2016-07-27 deposited with the CCDC.
2016-09-28 downloaded from the CCDC.
;
_audit_creation_date             2016-03-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C4 H8 Cd2 N16 O4'
_chemical_formula_sum            'C4 H8 Cd2 N16 O4'
_chemical_formula_weight         569.06
_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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   6.6516(13)
_cell_length_b                   8.9436(18)
_cell_length_c                   13.175(3)
_cell_angle_alpha                75.06(3)
_cell_angle_beta                 80.57(3)
_cell_angle_gamma                68.68(3)
_cell_volume                     703.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2463
_cell_measurement_temperature    153.1500
_cell_measurement_theta_max      27.4778
_cell_measurement_theta_min      1.6046
_exptl_absorpt_coefficient_mu    3.087
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7243
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.687
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6753
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.50
_diffrn_ambient_temperature      153.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 44.8464
	          2theta: -20.1855
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 44.8464
	          2theta: -20.1855
scan:
	Number of images: 138
	           Slice: -8.0000 - 61.0000
	     Image width: 0.5000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 44.8464
	          2theta: -20.1855
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       dtprofit.ref
_diffrn_number_total             3187
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.1501
_diffrn_orient_matrix_UB_12      0.0040
_diffrn_orient_matrix_UB_13      -0.0605
_diffrn_orient_matrix_UB_21      -0.0301
_diffrn_orient_matrix_UB_22      -0.1157
_diffrn_orient_matrix_UB_23      0.0287
_diffrn_orient_matrix_UB_31      -0.0351
_diffrn_orient_matrix_UB_32      0.0098
_diffrn_orient_matrix_UB_33      -0.0699
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           90.0000
_diffrn_source_power             4.5000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3062
_reflns_number_total             3185
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
????
;
_refine_diff_density_max         1.688
_refine_diff_density_min         -1.288
_refine_diff_density_rms         0.220
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3185
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.141
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0540P)²+1.3320P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.0933
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O1(H1A,H1B), O2(H2A,H2B), O3(H3A,H3B), O4(H4A,H4B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Cd1 Cd 0.74298(4) -0.00502(3) 0.212083(19) 0.00961(11) Uani 1 d . . .
Cd2 Cd 0.73818(4) 0.47404(3) 0.280912(19) 0.00937(11) Uani 1 d . . .
O1 O 0.3661(4) 0.0506(3) 0.2510(2) 0.0133(5) Uani 1 d . . .
H1A H 0.3354 0.0235 0.3160 0.016 Uiso 1 d . . R
H1B H 0.3034 0.1509 0.2265 0.016 Uiso 1 d . . R
O2 O 1.1315(4) -0.1134(3) 0.1863(2) 0.0144(6) Uani 1 d . . .
H2A H 1.1487 -0.1043 0.1206 0.017 Uiso 1 d . . R
H2B H 1.1749 -0.0428 0.1982 0.017 Uiso 1 d . . R
O3 O 1.1187(4) 0.3897(4) 0.2477(2) 0.0143(6) Uani 1 d . . .
H3A H 1.1580 0.4509 0.1945 0.017 Uiso 1 d . . R
H3B H 1.1774 0.3859 0.3005 0.017 Uiso 1 d . . R
O4 O 0.3663(4) 0.5845(3) 0.3062(2) 0.0151(6) Uani 1 d . . .
H4A H 0.3249 0.5722 0.3706 0.018 Uiso 1 d . . R
H4B H 0.3150 0.6825 0.2735 0.018 Uiso 1 d . . R
N1 N 0.7627(5) 0.4185(4) -0.0452(2) 0.0101(6) Uani 1 d . . .
N2 N 0.7584(5) 0.2649(4) -0.0053(3) 0.0108(6) Uani 1 d . . .
N3 N 0.7376(5) 0.2390(4) 0.0990(2) 0.0097(6) Uani 1 d . . .
N4 N 0.7259(5) 0.3741(4) 0.1294(3) 0.0111(6) Uani 1 d . . .
N5 N 0.7254(5) 0.6864(4) 0.1315(2) 0.0113(6) Uani 1 d . . .
N6 N 0.7470(5) 0.7657(4) -0.0430(3) 0.0124(6) Uani 1 d . . .
N7 N 0.7424(5) 0.8880(4) -0.0004(3) 0.0130(6) Uani 1 d . . .
N8 N 0.7699(5) -0.2236(4) 0.3646(3) 0.0108(6) Uani 1 d . . .
N9 N 0.7627(5) -0.3779(4) 0.3952(2) 0.0096(6) Uani 1 d . . .
N10 N 0.7565(5) -0.4228(4) 0.4982(3) 0.0113(6) Uani 1 d . . .
N11 N 0.7576(5) -0.3001(4) 0.5388(3) 0.0112(6) Uani 1 d . . .
N12 N 0.7478(5) 0.0468(4) 0.5359(3) 0.0107(6) Uani 1 d . . .
N13 N 0.7473(5) 0.2018(4) 0.4949(3) 0.0108(6) Uani 1 d . . .
N14 N 0.7577(5) 0.2269(4) 0.3912(3) 0.0113(6) Uani 1 d . . .
N15 N 0.7669(5) 0.0909(4) 0.3623(2) 0.0102(6) Uani 1 d . . .
N16 N 0.7310(5) -0.1596(4) 0.1026(2) 0.0105(6) Uani 1 d . . .
C1 C 0.7413(6) 0.4810(4) 0.0389(3) 0.0103(7) Uani 1 d . . .
C2 C 0.7373(6) 0.6443(4) 0.0399(3) 0.0102(7) Uani 1 d . . .
C3 C 0.7659(6) -0.1813(5) 0.4551(3) 0.0108(7) Uani 1 d . . .
C4 C 0.7615(6) -0.0167(4) 0.4538(3) 0.0108(7) Uani 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.01351(16) 0.00912(16) 0.00728(16) -0.00179(10) -0.00032(10) -0.00527(11)
Cd2 0.01291(16) 0.00862(16) 0.00733(16) -0.00150(10) -0.00074(10) -0.00467(11)
O1 0.0138(13) 0.0142(13) 0.0103(12) 0.0005(10) -0.0017(10) -0.0046(10)
O2 0.0146(13) 0.0162(14) 0.0128(13) -0.0024(11) -0.0007(11) -0.0062(11)
O3 0.0146(13) 0.0182(14) 0.0115(13) -0.0043(11) -0.0016(10) -0.0061(11)
O4 0.0144(13) 0.0140(13) 0.0136(13) 0.0001(10) 0.0000(10) -0.0035(11)
N1 0.0111(14) 0.0120(15) 0.0082(15) -0.0019(12) 0.0011(11) -0.0061(12)
N2 0.0100(14) 0.0137(15) 0.0097(15) -0.0021(12) 0.0001(11) -0.0059(12)
N3 0.0122(14) 0.0098(14) 0.0080(15) -0.0012(11) -0.0023(11) -0.0045(11)
N4 0.0136(14) 0.0103(15) 0.0087(15) -0.0015(12) -0.0034(12) -0.0025(12)
N5 0.0165(15) 0.0112(15) 0.0071(14) -0.0007(12) -0.0019(12) -0.0060(12)
N6 0.0169(15) 0.0112(15) 0.0101(15) -0.0012(12) -0.0010(12) -0.0065(12)
N7 0.0173(16) 0.0110(15) 0.0095(15) -0.0005(12) -0.0024(12) -0.0038(13)
N8 0.0152(15) 0.0091(14) 0.0092(15) 0.0002(12) -0.0036(12) -0.0059(12)
N9 0.0134(14) 0.0072(14) 0.0083(14) -0.0008(11) -0.0001(11) -0.0046(11)
N10 0.0142(15) 0.0126(15) 0.0092(15) -0.0039(12) 0.0004(12) -0.0065(12)
N11 0.0145(15) 0.0093(14) 0.0121(16) -0.0040(12) -0.0015(12) -0.0053(12)
N12 0.0122(14) 0.0089(14) 0.0115(15) -0.0014(12) 0.0001(12) -0.0051(11)
N13 0.0110(14) 0.0129(15) 0.0093(15) -0.0029(12) -0.0002(11) -0.0048(12)
N14 0.0165(15) 0.0095(15) 0.0086(15) -0.0005(12) -0.0017(12) -0.0061(12)
N15 0.0143(14) 0.0091(14) 0.0086(14) -0.0030(12) -0.0016(11) -0.0044(12)
N16 0.0138(15) 0.0093(14) 0.0081(15) -0.0007(11) -0.0016(11) -0.0042(12)
C1 0.0087(15) 0.0086(16) 0.0135(17) -0.0033(13) 0.0001(13) -0.0026(13)
C2 0.0112(16) 0.0084(16) 0.0124(17) -0.0027(13) -0.0008(13) -0.0046(13)
C3 0.0095(15) 0.0117(17) 0.0123(17) -0.0029(13) 0.0001(13) -0.0052(13)
C4 0.0130(16) 0.0087(16) 0.0117(17) -0.0013(13) -0.0012(13) -0.0053(13)

_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 O1 2.366(3) . ?
Cd1 O2 2.407(3) . ?
Cd1 N3 2.296(3) . ?
Cd1 N8 2.394(3) . ?
Cd1 N15 2.399(3) . ?
Cd1 N16 2.268(3) . ?
Cd2 O3 2.363(3) . ?
Cd2 O4 2.309(3) . ?
Cd2 N4 2.412(3) . ?
Cd2 N5 2.345(3) . ?
Cd2 N9 2.304(3) 1_565 ?
Cd2 N14 2.283(3) . ?
O1 H1A 0.8400 . ?
O1 H1B 0.8400 . ?
O2 H2A 0.8400 . ?
O2 H2B 0.8401 . ?
O3 H3A 0.8398 . ?
O3 H3B 0.8402 . ?
O4 H4A 0.8399 . ?
O4 H4B 0.8400 . ?
N1 N2 1.347(4) . ?
N1 C1 1.331(5) . ?
N2 N3 1.326(4) . ?
N3 N4 1.341(5) . ?
N4 C1 1.338(5) . ?
N5 N16 1.344(4) 1_565 ?
N5 C2 1.336(5) . ?
N6 N7 1.342(5) . ?
N6 C2 1.340(5) . ?
N7 N16 1.312(4) 1_565 ?
N8 N9 1.350(4) . ?
N8 C3 1.335(5) . ?
N9 Cd2 2.304(3) 1_545 ?
N9 N10 1.310(4) . ?
N10 N11 1.343(4) . ?
N11 C3 1.330(5) . ?
N12 N13 1.350(4) . ?
N12 C4 1.322(5) . ?
N13 N14 1.321(4) . ?
N14 N15 1.344(5) . ?
N15 C4 1.339(5) . ?
N16 N5 1.344(4) 1_545 ?
N16 N7 1.312(4) 1_545 ?
C1 C2 1.454(5) . ?
C3 C4 1.457(5) . ?

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 Cd1 O2 169.45(10) . . ?
O1 Cd1 N8 83.80(11) . . ?
O1 Cd1 N15 91.44(11) . . ?
N3 Cd1 O1 99.30(11) . . ?
N3 Cd1 O2 90.90(11) . . ?
N3 Cd1 N8 163.72(11) . . ?
N3 Cd1 N15 92.44(11) . . ?
N8 Cd1 O2 87.16(11) . . ?
N8 Cd1 N15 71.45(11) . . ?
N15 Cd1 O2 90.84(11) . . ?
N16 Cd1 O1 87.48(11) . . ?
N16 Cd1 O2 87.59(11) . . ?
N16 Cd1 N3 102.90(12) . . ?
N16 Cd1 N8 93.17(11) . . ?
N16 Cd1 N15 164.60(11) . . ?
O3 Cd2 N4 87.91(11) . . ?
O4 Cd2 O3 173.95(10) . . ?
O4 Cd2 N4 93.63(11) . . ?
O4 Cd2 N5 88.44(11) . . ?
N5 Cd2 O3 86.46(11) . . ?
N5 Cd2 N4 72.09(11) . . ?
N9 Cd2 O3 88.96(11) 1_565 . ?
N9 Cd2 O4 88.16(11) 1_565 . ?
N9 Cd2 N4 166.12(11) 1_565 . ?
N9 Cd2 N5 94.23(11) 1_565 . ?
N14 Cd2 O3 91.58(11) . . ?
N14 Cd2 O4 94.22(11) . . ?
N14 Cd2 N4 91.79(12) . . ?
N14 Cd2 N5 163.80(12) . . ?
N14 Cd2 N9 101.82(11) . 1_565 ?
Cd1 O1 H1A 111.4 . . ?
Cd1 O1 H1B 107.9 . . ?
H1A O1 H1B 112.3 . . ?
Cd1 O2 H2A 100.9 . . ?
Cd1 O2 H2B 105.1 . . ?
H2A O2 H2B 105.8 . . ?
Cd2 O3 H3A 112.3 . . ?
Cd2 O3 H3B 110.7 . . ?
H3A O3 H3B 109.9 . . ?
Cd2 O4 H4A 111.2 . . ?
Cd2 O4 H4B 113.6 . . ?
H4A O4 H4B 112.2 . . ?
C1 N1 N2 104.6(3) . . ?
N3 N2 N1 108.8(3) . . ?
N2 N3 Cd1 125.5(2) . . ?
N2 N3 N4 109.9(3) . . ?
N4 N3 Cd1 124.5(2) . . ?
N3 N4 Cd2 142.9(2) . . ?
C1 N4 Cd2 112.2(3) . . ?
C1 N4 N3 104.1(3) . . ?
N16 N5 Cd2 141.2(2) 1_565 . ?
C2 N5 Cd2 114.7(2) . . ?
C2 N5 N16 103.7(3) . 1_565 ?
C2 N6 N7 104.4(3) . . ?
N16 N7 N6 109.2(3) 1_565 . ?
N9 N8 Cd1 141.3(2) . . ?
C3 N8 Cd1 114.3(2) . . ?
C3 N8 N9 103.8(3) . . ?
N8 N9 Cd2 123.8(2) . 1_545 ?
N10 N9 Cd2 126.4(2) . 1_545 ?
N10 N9 N8 109.6(3) . . ?
N9 N10 N11 109.8(3) . . ?
C3 N11 N10 104.2(3) . . ?
C4 N12 N13 105.4(3) . . ?
N14 N13 N12 108.3(3) . . ?
N13 N14 Cd2 123.6(3) . . ?
N13 N14 N15 110.2(3) . . ?
N15 N14 Cd2 126.0(2) . . ?
N14 N15 Cd1 141.8(2) . . ?
C4 N15 Cd1 113.5(2) . . ?
C4 N15 N14 104.0(3) . . ?
N5 N16 Cd1 126.1(2) 1_545 . ?
N7 N16 Cd1 123.4(3) 1_545 . ?
N7 N16 N5 110.4(3) 1_545 1_545 ?
N1 C1 N4 112.5(3) . . ?
N1 C1 C2 127.2(3) . . ?
N4 C1 C2 120.3(3) . . ?
N5 C2 N6 112.3(3) . . ?
N5 C2 C1 120.1(3) . . ?
N6 C2 C1 127.6(4) . . ?
N8 C3 C4 119.7(3) . . ?
N11 C3 N8 112.6(3) . . ?
N11 C3 C4 127.6(4) . . ?
N12 C4 N15 112.2(3) . . ?
N12 C4 C3 127.4(3) . . ?
N15 C4 C3 120.4(3) . . ?

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
O1 H1A N12 0.84 1.94 2.782(4) 176.1 2_656
O1 H1B O3 0.84 2.11 2.870(4) 151.0 1_455
O1 H1B N6 0.84 2.38 2.868(4) 117.6 2_665
O2 H2A N2 0.84 2.22 2.903(4) 138.6 2_755
O2 H2A N7 0.84 2.42 2.962(4) 123.3 2_765
O2 H2B O1 0.84 2.04 2.839(4) 158.7 1_655
O3 H3A N1 0.84 2.11 2.936(4) 169.4 2_765
O3 H3B O4 0.84 2.54 3.088(4) 123.8 1_655
O3 H3B N11 0.84 2.12 2.889(4) 152.9 2_756
O4 H4A N10 0.84 2.02 2.765(4) 146.9 2_656
O4 H4A N11 0.84 2.63 3.100(4) 116.9 2_656
O4 H4B O2 0.84 1.98 2.788(5) 162.6 1_465

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 N3 N4 Cd2 8.2(5) . . . . ?
Cd1 N3 N4 C1 176.1(2) . . . . ?
Cd1 N8 N9 Cd2 5.5(5) . . . 1_545 ?
Cd1 N8 N9 N10 -170.1(3) . . . . ?
Cd1 N8 C3 N11 173.2(2) . . . . ?
Cd1 N8 C3 C4 -4.2(4) . . . . ?
Cd1 N15 C4 N12 -172.1(2) . . . . ?
Cd1 N15 C4 C3 6.6(4) . . . . ?
Cd2 N4 C1 N1 171.9(2) . . . . ?
Cd2 N4 C1 C2 -7.2(4) . . . . ?
Cd2 N5 C2 N6 -174.9(2) . . . . ?
Cd2 N5 C2 C1 4.3(4) . . . . ?
Cd2 N9 N10 N11 -175.0(2) 1_545 . . . ?
Cd2 N14 N15 Cd1 -6.8(6) . . . . ?
Cd2 N14 N15 C4 -175.9(2) . . . . ?
O1 Cd1 N3 N2 -99.0(3) . . . . ?
O1 Cd1 N3 N4 85.2(3) . . . . ?
O1 Cd1 N8 N9 80.7(4) . . . . ?
O1 Cd1 N8 C3 -88.3(3) . . . . ?
O1 Cd1 N15 N14 -91.6(4) . . . . ?
O1 Cd1 N15 C4 76.9(3) . . . . ?
O1 Cd1 N16 N5 -79.3(3) . . . 1_545 ?
O1 Cd1 N16 N7 105.2(3) . . . 1_545 ?
O2 Cd1 N3 N2 78.2(3) . . . . ?
O2 Cd1 N3 N4 -97.6(3) . . . . ?
O2 Cd1 N8 N9 -93.8(4) . . . . ?
O2 Cd1 N8 C3 97.2(3) . . . . ?
O2 Cd1 N15 N14 98.7(4) . . . . ?
O2 Cd1 N15 C4 -92.8(3) . . . . ?
O2 Cd1 N16 N5 91.4(3) . . . 1_545 ?
O2 Cd1 N16 N7 -84.2(3) . . . 1_545 ?
O3 Cd2 N4 N3 86.9(4) . . . . ?
O3 Cd2 N4 C1 -80.3(3) . . . . ?
O3 Cd2 N5 N16 -87.5(4) . . . 1_565 ?
O3 Cd2 N5 C2 83.3(3) . . . . ?
O3 Cd2 N14 N13 99.1(3) . . . . ?
O3 Cd2 N14 N15 -85.5(3) . . . . ?
O4 Cd2 N4 N3 -98.9(4) . . . . ?
O4 Cd2 N4 C1 93.8(3) . . . . ?
O4 Cd2 N5 N16 89.2(4) . . . 1_565 ?
O4 Cd2 N5 C2 -100.0(3) . . . . ?
O4 Cd2 N14 N13 -79.1(3) . . . . ?
O4 Cd2 N14 N15 96.3(3) . . . . ?
N1 N2 N3 Cd1 -175.7(2) . . . . ?
N1 N2 N3 N4 0.6(4) . . . . ?
N1 C1 C2 N5 -176.7(4) . . . . ?
N1 C1 C2 N6 2.4(6) . . . . ?
N2 N1 C1 N4 0.6(4) . . . . ?
N2 N1 C1 C2 179.6(3) . . . . ?
N2 N3 N4 Cd2 -168.1(3) . . . . ?
N2 N3 N4 C1 -0.2(4) . . . . ?
N3 Cd1 N8 N9 -177.2(3) . . . . ?
N3 Cd1 N8 C3 13.7(5) . . . . ?
N3 Cd1 N15 N14 7.7(4) . . . . ?
N3 Cd1 N15 C4 176.2(3) . . . . ?
N3 Cd1 N16 N5 -178.3(3) . . . 1_545 ?
N3 Cd1 N16 N7 6.2(3) . . . 1_545 ?
N3 N4 C1 N1 -0.2(4) . . . . ?
N3 N4 C1 C2 -179.3(3) . . . . ?
N4 Cd2 N5 N16 -176.5(4) . . . 1_565 ?
N4 Cd2 N5 C2 -5.7(3) . . . . ?
N4 Cd2 N14 N13 -172.9(3) . . . . ?
N4 Cd2 N14 N15 2.5(3) . . . . ?
N4 C1 C2 N5 2.2(5) . . . . ?
N4 C1 C2 N6 -178.7(4) . . . . ?
N5 Cd2 N4 N3 173.9(4) . . . . ?
N5 Cd2 N4 C1 6.6(2) . . . . ?
N5 Cd2 N14 N13 -178.1(3) . . . . ?
N5 Cd2 N14 N15 -2.7(6) . . . . ?
N7 N6 C2 N5 0.5(4) . . . . ?
N7 N6 C2 C1 -178.7(4) . . . . ?
N8 Cd1 N3 N2 161.1(3) . . . . ?
N8 Cd1 N3 N4 -14.7(6) . . . . ?
N8 Cd1 N15 N14 -174.6(4) . . . . ?
N8 Cd1 N15 C4 -6.1(2) . . . . ?
N8 Cd1 N16 N5 4.4(3) . . . 1_545 ?
N8 Cd1 N16 N7 -171.2(3) . . . 1_545 ?
N8 N9 N10 N11 0.5(4) . . . . ?
N8 C3 C4 N12 176.8(4) . . . . ?
N8 C3 C4 N15 -1.7(5) . . . . ?
N9 Cd2 N4 N3 164.0(4) 1_565 . . . ?
N9 Cd2 N4 C1 -3.3(6) 1_565 . . . ?
N9 Cd2 N5 N16 1.1(4) 1_565 . . 1_565 ?
N9 Cd2 N5 C2 172.0(3) 1_565 . . . ?
N9 Cd2 N14 N13 9.9(3) 1_565 . . . ?
N9 Cd2 N14 N15 -174.7(3) 1_565 . . . ?
N9 N8 C3 N11 0.2(4) . . . . ?
N9 N8 C3 C4 -177.1(3) . . . . ?
N9 N10 N11 C3 -0.3(4) . . . . ?
N10 N11 C3 N8 0.0(4) . . . . ?
N10 N11 C3 C4 177.2(4) . . . . ?
N11 C3 C4 N12 -0.2(6) . . . . ?
N11 C3 C4 N15 -178.6(4) . . . . ?
N12 N13 N14 Cd2 175.5(2) . . . . ?
N12 N13 N14 N15 -0.5(4) . . . . ?
N13 N12 C4 N15 -0.8(4) . . . . ?
N13 N12 C4 C3 -179.4(3) . . . . ?
N13 N14 N15 Cd1 169.1(3) . . . . ?
N13 N14 N15 C4 0.0(4) . . . . ?
N14 Cd2 N4 N3 -4.6(4) . . . . ?
N14 Cd2 N4 C1 -171.9(3) . . . . ?
N14 Cd2 N5 N16 -171.0(4) . . . 1_565 ?
N14 Cd2 N5 C2 -0.2(6) . . . . ?
N14 N15 C4 N12 0.6(4) . . . . ?
N14 N15 C4 C3 179.3(3) . . . . ?
N15 Cd1 N3 N2 169.1(3) . . . . ?
N15 Cd1 N3 N4 -6.7(3) . . . . ?
N15 Cd1 N8 N9 174.4(4) . . . . ?
N15 Cd1 N8 C3 5.3(2) . . . . ?
N15 Cd1 N16 N5 7.0(6) . . . 1_545 ?
N15 Cd1 N16 N7 -168.6(3) . . . 1_545 ?
N16 Cd1 N3 N2 -9.5(3) . . . . ?
N16 Cd1 N3 N4 174.7(3) . . . . ?
N16 Cd1 N8 N9 -6.4(4) . . . . ?
N16 Cd1 N8 C3 -175.4(3) . . . . ?
N16 Cd1 N15 N14 -177.4(4) . . . . ?
N16 Cd1 N15 C4 -8.9(6) . . . . ?
N16 N5 C2 N6 -0.8(4) 1_565 . . . ?
N16 N5 C2 C1 178.4(3) 1_565 . . . ?
C1 N1 N2 N3 -0.7(4) . . . . ?
C2 N6 N7 N16 0.1(4) . . . 1_565 ?
C3 N8 N9 Cd2 175.2(2) . . . 1_545 ?
C3 N8 N9 N10 -0.4(4) . . . . ?
C4 N12 N13 N14 0.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
