# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_Complex3
_database_code_depnum_ccdc_archive 'CCDC 1062590'
_audit_update_record             
;
2015-08-05 deposited with the CCDC.
2015-08-18 downloaded from the CCDC.
;
_audit_creation_date             2015-04-29
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
diaquadi(N-4-pyridylnicotinamide)zinc(II)nitrate 
;
_chemical_formula_moiety         'C22 H22 N8 O10 Zn'
_chemical_formula_sum            'C22 H22 N8 O10 Zn'
_chemical_formula_weight         623.85
_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      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                   7.4378(4)
_cell_length_b                   8.9941(4)
_cell_length_c                   9.8914(5)
_cell_angle_alpha                75.2719(17)
_cell_angle_beta                 72.7974(17)
_cell_angle_gamma                82.7345(17)
_cell_volume                     610.39(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6917
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      31.40
_cell_measurement_theta_min      2.21
_exptl_absorpt_coefficient_mu    1.083
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0615 before and 0.0468 after correction.
The Ratio of minimum to maximum transmission is 0.9298.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.015
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13125
_diffrn_reflns_theta_full        29.50
_diffrn_reflns_theta_max         29.50
_diffrn_reflns_theta_min         2.21
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  '3-circle diffractometer'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_collimation    ?
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'ImuS microsource'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                2891
_reflns_number_total             3403
_reflns_threshold_expression     >2sigma(I)
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX2 v.2013.4_1 (Bruker, 2013)'
_computing_data_collection       'APEX2 v.2013.4_1 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.30C (Bruker, 2013)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.040
_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)+(0.0300P)²+0.4500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0777
_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 C(H) groups
2. Shared sites
{C4B, N3B}
{C4A, N3A}
3. Uiso/Uaniso restraints and constraints
Uanis(C4A) = Uanis(N3A)
Uanis(C4B) = Uanis(N3B)
4. Others
 Fixed Sof: N3A(0.5) N3B(0.5) C4A(0.5) H4A(0.5) C4B(0.5) H4B(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4A(H4A), C4B(H4B), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_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 0.5000 0.0000 0.0000 0.01337(9) Uani 1 d . . 2 S T P
O1 O 0.36865(18) 0.31334(15) 0.62048(13) 0.0174(3) Uani 1 d . . 1 . . .
O2 O 0.32765(17) -0.18254(15) 0.16423(13) 0.0172(3) Uani 1 d . . 1 . . .
O3 O 0.06796(18) -0.29776(15) 0.27076(15) 0.0226(3) Uani 1 d . . 1 . . .
O4 O 0.07945(19) -0.10245(16) 0.08921(16) 0.0257(3) Uani 1 d . . 1 . . .
O5 O 0.69438(19) -0.12974(16) 0.10810(15) 0.0167(3) Uani 1 d . . 1 . . .
N1 N 0.4226(2) 0.14313(17) 0.14763(15) 0.0145(3) Uani 1 d . . 1 . . .
N2 N 0.2676(2) 0.44765(17) 0.42671(16) 0.0141(3) Uani 1 d . . 1 . . .
N3A N 0.1411(3) 0.8291(2) 0.6265(3) 0.0368(5) Uani 0.50 d A 1 1 . . .
N3B N 0.1309(3) 0.6486(3) 0.8537(2) 0.0349(5) Uani 0.50 d A 2 1 . . .
N4 N 0.1570(2) -0.19369(16) 0.17444(15) 0.0126(3) Uani 1 d . . 1 . . .
C1 C 0.2918(2) 0.42962(19) 0.56115(18) 0.0125(3) Uani 1 d . . 1 . . .
C2 C 0.2225(2) 0.5622(2) 0.63220(18) 0.0139(3) Uani 1 d A . 1 . . .
C3 C 0.1982(3) 0.7126(2) 0.5575(2) 0.0240(4) Uani 1 d . . 1 . . .
H3 H 0.2222 0.7344 0.4548 0.029 Uiso 1 calc A . 1 R . .
C4A C 0.1411(3) 0.8291(2) 0.6265(3) 0.0368(5) Uani 0.50 d A 2 1 . . .
H4A H 0.1240 0.9318 0.5744 0.044 Uiso 0.50 calc A 2 1 R . .
C4B C 0.1309(3) 0.6486(3) 0.8537(2) 0.0349(5) Uani 0.50 d A 1 1 . . .
H4B H 0.1086 0.6285 0.9562 0.042 Uiso 0.50 calc A 1 1 R . .
C5 C 0.1090(3) 0.7936(3) 0.7739(3) 0.0375(6) Uani 1 d . . 1 . . .
H5 H 0.0692 0.8747 0.8235 0.045 Uiso 1 calc A . 1 R . .
C6 C 0.1853(3) 0.5345(2) 0.7818(2) 0.0236(4) Uani 1 d . . 1 . . .
H6 H 0.1986 0.4319 0.8355 0.028 Uiso 1 calc A . 1 R . .
C7 C 0.3219(2) 0.34141(19) 0.33893(18) 0.0129(3) Uani 1 d . . 1 . . .
C8 C 0.3363(3) 0.3958(2) 0.19110(19) 0.0174(4) Uani 1 d . . 1 . . .
H8 H 0.3118 0.5021 0.1529 0.021 Uiso 1 calc . . 1 R . .
C9 C 0.3861(3) 0.2948(2) 0.10140(19) 0.0172(4) Uani 1 d . . 1 . . .
H9 H 0.3953 0.3342 0.0011 0.021 Uiso 1 calc . . 1 R . .
C10 C 0.4066(3) 0.0918(2) 0.28986(19) 0.0177(4) Uani 1 d . . 1 . . .
H10 H 0.4302 -0.0153 0.3252 0.021 Uiso 1 calc . . 1 R . .
C11 C 0.3580(3) 0.1842(2) 0.38824(19) 0.0178(4) Uani 1 d . . 1 . . .
H11 H 0.3493 0.1415 0.4881 0.021 Uiso 1 calc . . 1 R . .
H2 H 0.224(3) 0.533(3) 0.390(2) 0.024(6) Uiso 1 d . . 1 . . .
H5A H 0.802(4) -0.104(3) 0.085(3) 0.032(7) Uiso 1 d . . 1 . . .
H5B H 0.672(4) -0.182(3) 0.191(3) 0.042(8) Uiso 1 d . . 1 . . .


_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 O2 2.2186(12) 2_655 ?
Zn1 O2 2.2186(12) . ?
Zn1 O5 2.1091(13) 2_655 ?
Zn1 O5 2.1092(13) . ?
Zn1 N1 2.0958(14) . ?
Zn1 N1 2.0957(14) 2_655 ?
O1 C1 1.225(2) . ?
O2 N4 1.2579(19) . ?
O3 N4 1.2460(19) . ?
O4 N4 1.2382(19) . ?
O5 H5A 0.81(3) . ?
O5 H5B 0.81(3) . ?
N1 C9 1.344(2) . ?
N1 C10 1.338(2) . ?
N2 C1 1.361(2) . ?
N2 C7 1.395(2) . ?
N2 H2 0.83(2) . ?
N3A C3 1.351(3) . ?
N3A C5 1.364(3) . ?
N3B C5 1.360(3) . ?
N3B C6 1.349(3) . ?
C1 C2 1.496(2) . ?
C2 C3 1.385(3) . ?
C2 C6 1.384(3) . ?
C3 H3 0.9500 . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.395(2) . ?
C7 C11 1.393(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.371(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.377(2) . ?
C11 H11 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
O2 Zn1 O2 180 2_655 . ?
O5 Zn1 O2 102.96(5) 2_655 . ?
O5 Zn1 O2 77.04(5) . . ?
O5 Zn1 O2 77.04(5) 2_655 2_655 ?
O5 Zn1 O2 102.96(5) . 2_655 ?
O5 Zn1 O5 180 2_655 . ?
N1 Zn1 O2 89.99(5) 2_655 . ?
N1 Zn1 O2 90.01(5) 2_655 2_655 ?
N1 Zn1 O2 89.99(5) . 2_655 ?
N1 Zn1 O2 90.01(5) . . ?
N1 Zn1 O5 88.79(5) 2_655 . ?
N1 Zn1 O5 91.21(5) . . ?
N1 Zn1 O5 91.21(5) 2_655 2_655 ?
N1 Zn1 O5 88.79(5) . 2_655 ?
N1 Zn1 N1 180 2_655 . ?
N4 O2 Zn1 122.61(10) . . ?
Zn1 O5 H5A 119.8(18) . . ?
Zn1 O5 H5B 127.8(19) . . ?
H5A O5 H5B 108(3) . . ?
C9 N1 Zn1 120.24(11) . . ?
C10 N1 Zn1 123.31(12) . . ?
C10 N1 C9 116.45(15) . . ?
C1 N2 C7 126.58(15) . . ?
C1 N2 H2 117.0(16) . . ?
C7 N2 H2 116.2(16) . . ?
C3 N3A C5 117.45(19) . . ?
C6 N3B C5 117.43(19) . . ?
O3 N4 O2 119.16(14) . . ?
O4 N4 O2 120.14(14) . . ?
O4 N4 O3 120.70(15) . . ?
O1 C1 N2 122.50(16) . . ?
O1 C1 C2 121.39(15) . . ?
N2 C1 C2 116.10(15) . . ?
C3 C2 C1 124.18(16) . . ?
C6 C2 C1 118.29(16) . . ?
C6 C2 C3 117.49(17) . . ?
N3A C3 C2 121.86(19) . . ?
N3A C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
N3A C5 H5 118.2 . . ?
N3B C5 N3A 123.67(19) . . ?
N3B C5 H5 118.2 . . ?
N3B C6 C2 122.08(19) . . ?
N3B C6 H6 119.0 . . ?
C2 C6 H6 119.0 . . ?
C8 C7 N2 117.62(15) . . ?
C11 C7 N2 124.98(15) . . ?
C11 C7 C8 117.37(16) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.50(16) . . ?
C9 C8 H8 120.2 . . ?
N1 C9 C8 123.61(16) . . ?
N1 C9 H9 118.2 . . ?
C8 C9 H9 118.2 . . ?
N1 C10 H10 117.9 . . ?
N1 C10 C11 124.16(16) . . ?
C11 C10 H10 117.9 . . ?
C7 C11 H11 120.6 . . ?
C10 C11 C7 118.90(16) . . ?
C10 C11 H11 120.6 . . ?

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
N2 H2 O3 0.83(2) 2.12(2) 2.920(2) 161(2) 1_565
O5 H5A O4 0.81(3) 2.08(3) 2.8523(19) 159(2) 1_655
O5 H5A O4 0.81(3) 2.25(3) 2.8061(19) 126(2) 2_655
O5 H5B O1 0.81(3) 1.90(3) 2.7113(18) 177(3) 2_656

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
C2 C1 N2 C7 179.35(15) . . . . ?
C3 C2 C1 O1 155.73(18) . . . . ?
C3 C2 C1 N2 -23.0(2) . . . . ?
C6 C2 C1 O1 -22.3(3) . . . . ?
C6 C2 C1 N2 159.00(17) . . . . ?
C7 N2 C1 O1 0.6(3) . . . . ?
C8 C7 N2 C1 -161.57(17) . . . . ?
C11 C7 N2 C1 20.3(3) . . . . ?

_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_Complex1
_database_code_depnum_ccdc_archive 'CCDC 1062591'
_audit_update_record             
;
2015-08-05 deposited with the CCDC.
2015-08-18 downloaded from the CCDC.
;
_audit_creation_date             2014-09-22
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
di(N-4-pyridylnicotinamide)copper(II)acetate 
;
_chemical_formula_moiety         'C26 H24 Cu N6 O6'
_chemical_formula_sum            'C26 H24 Cu N6 O6'
_chemical_formula_weight         580.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C26 H26 Cu1 N6 O4'
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      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                   8.0578(6)
_cell_length_b                   8.3568(6)
_cell_length_c                   10.1944(6)
_cell_angle_alpha                79.288(5)
_cell_angle_beta                 69.725(6)
_cell_angle_gamma                82.953(6)
_cell_volume                     631.44(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3243
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      32.4900
_cell_measurement_theta_min      2.4730
_exptl_absorpt_coefficient_mu    0.920
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             299
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7769
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.16
_diffrn_ambient_temperature      120.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 16.1511
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -90.00  -64.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.3337 -178.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -81.00  -21.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.3337  124.0000  -32.0000 60

#__ type_ start__ end____ width___ exp.time_
  3 omega -100.00   22.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.3337    0.0000  -30.0000 122

#__ type_ start__ end____ width___ exp.time_
  4 omega   60.00   91.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       28.9587 -178.0000 -180.0000 31

#__ type_ start__ end____ width___ exp.time_
  5 omega  -19.00   71.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       28.9587 -100.0000 -180.0000 90

#__ type_ start__ end____ width___ exp.time_
  6 omega    0.00   99.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       28.9587   77.0000  -60.0000 99

#__ type_ start__ end____ width___ exp.time_
  7 omega    3.00   97.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       28.9587   38.0000 -150.0000 94
;
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0428552000
_diffrn_orient_matrix_UB_12      0.0741789000
_diffrn_orient_matrix_UB_13      0.0228330000
_diffrn_orient_matrix_UB_21      0.0265067000
_diffrn_orient_matrix_UB_22      0.0397144000
_diffrn_orient_matrix_UB_23      -0.0712078000
_diffrn_orient_matrix_UB_31      -0.0793870000
_diffrn_orient_matrix_UB_32      -0.0203015000
_diffrn_orient_matrix_UB_33      -0.0065849000
_diffrn_radiation_collimation    monochromator
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_type              'sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3339
_reflns_number_total             3689
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.44
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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    'olex2.solve (Bourhis et al., 2013)'
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3689
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.080
_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)+(0.0300P)²+0.2000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0810
_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    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_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 0.0000 0.0000 0.5000 0.01534(8) Uani 1 d . . 2 S T P
O1 O 0.25188(19) 0.1760(2) 1.04336(15) 0.0456(4) Uani 1 d . . 1 . . .
O2 O 0.00501(14) 0.23201(13) 0.40396(12) 0.0184(2) Uani 1 d . . 1 . . .
O3 O -0.21288(14) 0.21793(14) 0.60889(13) 0.0216(2) Uani 1 d . . 1 . . .
N1 N 0.15311(17) 0.04691(15) 0.60262(14) 0.0165(3) Uani 1 d . . 1 . . .
N2 N 0.45146(18) 0.19230(17) 0.82067(15) 0.0183(3) Uani 1 d . . 1 . . .
N3 N 0.5719(2) 0.3562(2) 1.20911(17) 0.0326(4) Uani 1 d . . 1 . . .
C1 C 0.3035(2) 0.12400(19) 0.53538(17) 0.0176(3) Uani 1 d . . 1 . . .
C2 C 0.4038(2) 0.17089(19) 0.60543(17) 0.0170(3) Uani 1 d . . 1 . . .
C3 C 0.3477(2) 0.14046(18) 0.75298(17) 0.0163(3) Uani 1 d . . 1 . . .
C4 C 0.1926(2) 0.0586(2) 0.82335(19) 0.0239(3) Uani 1 d . . 1 . . .
C5 C 0.1019(2) 0.0136(2) 0.74387(18) 0.0229(3) Uani 1 d . . 1 . . .
C6 C 0.3987(2) 0.2074(2) 0.96079(18) 0.0233(3) Uani 1 d . . 1 . . .
C7 C 0.5314(2) 0.2682(2) 1.01021(17) 0.0214(3) Uani 1 d . . 1 . . .
C8 C 0.7085(2) 0.2897(2) 0.93028(19) 0.0263(4) Uani 1 d . . 1 . . .
C9 C 0.8152(3) 0.3444(3) 0.9920(2) 0.0326(4) Uani 1 d . . 1 . . .
C10 C 0.7421(3) 0.3741(3) 1.1303(2) 0.0334(4) Uani 1 d . . 1 . . .
C11 C 0.4699(3) 0.3040(2) 1.14816(19) 0.0259(4) Uani 1 d . . 1 . . .
C12 C -0.1266(2) 0.29720(19) 0.49275(18) 0.0184(3) Uani 1 d . . 1 . . .
C13 C -0.1828(3) 0.4731(2) 0.4546(2) 0.0308(4) Uani 1 d . . 1 . . .
H1 H 0.339(2) 0.150(2) 0.435(2) 0.019(5) Uiso 1 d . . 1 . . .
H2 H 0.553(3) 0.217(2) 0.763(2) 0.028(5) Uiso 1 d . . 1 . . .
H2A H 0.506(3) 0.229(2) 0.551(2) 0.022(5) Uiso 1 d . . 1 . . .
H4 H 0.152(2) 0.031(2) 0.919(2) 0.023(5) Uiso 1 d . . 1 . . .
H5 H -0.004(3) -0.042(2) 0.791(2) 0.027(5) Uiso 1 d . . 1 . . .
H8 H 0.760(3) 0.263(3) 0.837(2) 0.034(6) Uiso 1 d . . 1 . . .
H9 H 0.940(3) 0.354(3) 0.942(3) 0.047(7) Uiso 1 d . . 1 . . .
H10 H 0.810(3) 0.408(3) 1.175(3) 0.047(7) Uiso 1 d . . 1 . . .
H11 H 0.347(3) 0.294(3) 1.206(2) 0.040(6) Uiso 1 d . . 1 . . .
H13A H -0.092(3) 0.530(3) 0.377(3) 0.043(6) Uiso 1 d . . 1 . . .
H13B H -0.281(3) 0.478(3) 0.425(3) 0.045(7) Uiso 1 d . . 1 . . .
H13C H -0.222(3) 0.524(3) 0.535(3) 0.061(8) Uiso 1 d . . 1 . . .


_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 O2 2.0013(11) 2_556 ?
Cu1 O2 2.0013(11) . ?
Cu1 N1 1.9839(12) 2_556 ?
Cu1 N1 1.9839(12) . ?
O1 C6 1.217(2) . ?
O2 C12 1.2715(19) . ?
O3 C12 1.255(2) . ?
N1 C1 1.343(2) . ?
N1 C5 1.337(2) . ?
N2 C3 1.4012(18) . ?
N2 C6 1.368(2) . ?
N2 H2 0.85(2) . ?
N3 C10 1.338(3) . ?
N3 C11 1.340(2) . ?
C1 C2 1.378(2) . ?
C1 H1 0.952(19) . ?
C2 C3 1.395(2) . ?
C2 H2A 0.95(2) . ?
C3 C4 1.396(2) . ?
C4 C5 1.387(2) . ?
C4 H4 0.91(2) . ?
C5 H5 0.95(2) . ?
C6 C7 1.502(2) . ?
C7 C8 1.391(2) . ?
C7 C11 1.396(2) . ?
C8 C9 1.386(2) . ?
C8 H8 0.96(2) . ?
C9 C10 1.384(3) . ?
C9 H9 0.96(2) . ?
C10 H10 0.92(2) . ?
C11 H11 0.97(2) . ?
C12 C13 1.504(2) . ?
C13 H13A 0.97(2) . ?
C13 H13B 0.93(2) . ?
C13 H13C 0.93(3) . ?

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
O2 Cu1 O2 180 2_556 . ?
N1 Cu1 O2 89.75(5) 2_556 . ?
N1 Cu1 O2 89.75(5) . 2_556 ?
N1 Cu1 O2 90.25(5) . . ?
N1 Cu1 O2 90.25(5) 2_556 2_556 ?
N1 Cu1 N1 180 2_556 . ?
C12 O2 Cu1 100.81(10) . . ?
C1 N1 Cu1 121.88(11) . . ?
C5 N1 Cu1 120.42(10) . . ?
C5 N1 C1 117.50(13) . . ?
C3 N2 H2 111.4(14) . . ?
C6 N2 C3 125.73(14) . . ?
C6 N2 H2 122.8(14) . . ?
C10 N3 C11 116.51(16) . . ?
N1 C1 C2 122.99(15) . . ?
N1 C1 H1 117.7(11) . . ?
C2 C1 H1 119.3(11) . . ?
C1 C2 C3 119.52(14) . . ?
C1 C2 H2A 118.2(12) . . ?
C3 C2 H2A 122.2(12) . . ?
C2 C3 N2 117.94(14) . . ?
C2 C3 C4 117.72(14) . . ?
C4 C3 N2 124.34(14) . . ?
C3 C4 H4 121.8(12) . . ?
C5 C4 C3 118.70(16) . . ?
C5 C4 H4 119.4(12) . . ?
N1 C5 C4 123.53(15) . . ?
N1 C5 H5 117.3(12) . . ?
C4 C5 H5 119.1(12) . . ?
O1 C6 N2 123.05(15) . . ?
O1 C6 C7 120.30(15) . . ?
N2 C6 C7 116.64(14) . . ?
C8 C7 C6 125.26(15) . . ?
C8 C7 C11 118.32(15) . . ?
C11 C7 C6 116.42(15) . . ?
C7 C8 H8 122.2(12) . . ?
C9 C8 C7 118.34(17) . . ?
C9 C8 H8 119.4(12) . . ?
C8 C9 H9 120.4(14) . . ?
C10 C9 C8 118.92(18) . . ?
C10 C9 H9 120.5(14) . . ?
N3 C10 C9 124.04(16) . . ?
N3 C10 H10 115.1(15) . . ?
C9 C10 H10 120.8(16) . . ?
N3 C11 C7 123.85(17) . . ?
N3 C11 H11 115.4(13) . . ?
C7 C11 H11 120.7(13) . . ?
O2 C12 C13 118.62(16) . . ?
O3 C12 O2 121.89(14) . . ?
O3 C12 C13 119.46(16) . . ?
C12 C13 H13A 112.4(14) . . ?
C12 C13 H13B 108.9(14) . . ?
C12 C13 H13C 109.8(17) . . ?
H13A C13 H13B 107(2) . . ?
H13A C13 H13C 113(2) . . ?
H13B C13 H13C 106(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
N2 H2 O3 0.85(2) 1.99(2) 2.8188(18) 164.2(19) 1_655

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
C2 C3 N2 C6 164.03(16) . . . . ?
C3 N2 C6 O1 0.2(3) . . . . ?
C4 C3 N2 C6 -16.7(3) . . . . ?
C7 C6 N2 C3 -178.96(14) . . . . ?
C8 C7 C6 O1 172.07(19) . . . . ?
C8 C7 C6 N2 -8.8(3) . . . . ?
C11 C7 C6 O1 -7.4(3) . . . . ?
C11 C7 C6 N2 171.79(15) . . . . ?

_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_Complex4
_database_code_depnum_ccdc_archive 'CCDC 1062592'
_audit_update_record             
;
2015-08-05 deposited with the CCDC.
2015-08-18 downloaded from the CCDC.
;
_audit_creation_date             2014-10-02
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
diaquadi(N-4-pyridylnicotinamide)cadmium(II)nitrate 
;
_chemical_formula_moiety         'C22 H22 Cd N8 O10'
_chemical_formula_sum            'C22 H22 Cd N8 O10'
_chemical_formula_weight         670.88
_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'
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      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                   7.3668(5)
_cell_length_b                   9.1365(6)
_cell_length_c                   9.9565(6)
_cell_angle_alpha                76.1428(18)
_cell_angle_beta                 73.5323(18)
_cell_angle_gamma                83.610(2)
_cell_volume                     623.27(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      31.54
_cell_measurement_theta_min      2.30
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1382 before and 0.1127 after correction.
The Ratio of minimum to maximum transmission is 0.7122.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'dull dark colourless'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             338
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19999
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.30
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  D8Venture
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'ImuS microsource'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                3264
_reflns_number_total             3310
_reflns_threshold_expression     >2sigma(I)
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v.2013.4_1 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'olex2.solve (Bourhis et al., 2013)'
_refine_diff_density_max         2.902
_refine_diff_density_min         -1.292
_refine_diff_density_rms         0.297
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         3310
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0592
_refine_ls_restrained_S_all      1.113
_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)+(0.1200P)²+0.7000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1497
_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. The residual electron density 
 peaks 2.97 are located at the distance of 0.74 Å from the cadmium atom.This 
 is a very well known effect caused by truncation of the Fourier series and 
 very common in the structures of complexes of heavy metals. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O5-H5A \\sim O5-H5B
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uiso(C7B) = Uiso(C7A)
4. Others
 Fixed Sof: C7A(0.5) C11A(0.5) H11A(0.5) C10A(0.5) H10A(0.5) C9A(0.5) H9A(0.5)
 N3A(0.5) C8A(0.5) H8A(0.5) C7B(0.5) C11B(0.5) H11B(0.5) N3B(0.5) C10B(0.5)
 H10B(0.5) C9B(0.5) H9B(0.5) C8B(0.5) H8B(0.5)
5.a Rotating group:
 O5(H5A,H5B)
5.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C1(H1), C2(H2A), C4(H4), C5(H5), C11A(H11A), C10A(H10A), C9A(H9A),
 C8A(H8A), C11B(H11B), C10B(H10B), C9B(H9B), C8B(H8B)
5.c Fitted hexagon refined as free rotating group:
 C7A(C11A,C10A,C9A,N3A,C8A), C7B(C11B,N3B,C10B,C9B,C8B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Cd1 Cd 0.5000 0.5000 0.5000 0.01381(15) Uani 1 d . . 2 S T P
O1 O 0.3734(4) 0.8366(3) 1.1133(3) 0.0171(5) Uani 1 d A . 1 . . .
O2 O 0.3298(4) 0.2996(3) 0.6810(3) 0.0212(5) Uani 1 d . . 1 . . .
O3 O 0.0988(4) 0.3994(3) 0.5885(3) 0.0245(6) Uani 1 d . . 1 . . .
O4 O 0.0506(4) 0.2091(3) 0.7702(3) 0.0231(6) Uani 1 d . . 1 . . .
O5 O 0.2937(4) 0.6403(3) 0.3738(3) 0.0212(5) Uani 1 d . . 1 . . .
H5A H 0.3583 0.6961 0.2937 0.032 Uiso 1 d . . 1 GR . .
H5B H 0.1851 0.6391 0.3761 0.032 Uiso 1 d . . 1 GR . .
N1 N 0.4143(4) 0.6559(3) 0.6545(3) 0.0152(5) Uani 1 d . . 1 . . .
N2 N 0.2562(4) 0.9608(3) 0.9269(3) 0.0155(5) Uani 1 d A . 1 . . .
H2 H 0.1945 1.0435 0.8941 0.019 Uiso 1 calc . . 1 R . .
N4 N 0.1587(4) 0.3036(3) 0.6793(3) 0.0133(5) Uani 1 d . . 1 . . .
C1 C 0.4012(5) 0.6084(4) 0.7948(4) 0.0198(7) Uani 1 d . . 1 . . .
H1 H 0.4281 0.5044 0.8301 0.024 Uiso 1 calc . . 1 R . .
C2 C 0.3505(5) 0.7023(4) 0.8917(4) 0.0189(6) Uani 1 d . . 1 . . .
H2A H 0.3425 0.6630 0.9905 0.023 Uiso 1 calc . . 1 R . .
C3 C 0.3117(4) 0.8553(4) 0.8415(3) 0.0140(6) Uani 1 d . . 1 . . .
C4 C 0.3235(5) 0.9050(4) 0.6954(4) 0.0183(6) Uani 1 d . . 1 . . .
H4 H 0.2963 1.0082 0.6571 0.022 Uiso 1 calc . . 1 R . .
C5 C 0.3747(5) 0.8035(4) 0.6071(4) 0.0190(6) Uani 1 d . . 1 . . .
H5 H 0.3824 0.8395 0.5079 0.023 Uiso 1 calc . . 1 R . .
C6 C 0.2896(4) 0.9471(4) 1.0580(3) 0.0138(6) Uani 1 d . . 1 . . .
C7A C 0.2220(12) 1.0753(7) 1.1305(7) 0.0153(6) Uiso 0.50 d A 1 1 . . .
C11A C 0.1768(11) 1.2223(7) 1.0666(5) 0.0154(16) Uiso 0.50 d A 1 1 G . .
H11A H 0.1864 1.2488 0.9666 0.018 Uiso 0.50 calc A 1 1 R . .
C10A C 0.1175(10) 1.3307(6) 1.1489(7) 0.0216(17) Uiso 0.50 d A 1 1 G . .
H10A H 0.0866 1.4312 1.1052 0.026 Uiso 0.50 calc A 1 1 R . .
C9A C 0.1035(9) 1.2921(6) 1.2951(6) 0.0242(17) Uiso 0.50 d A 1 1 G . .
H9A H 0.0630 1.3661 1.3514 0.029 Uiso 0.50 calc A 1 1 R . .
N3A N 0.1487(9) 1.1450(7) 1.3591(5) 0.0246(16) Uiso 0.50 d A 1 1 G . .
C8A C 0.2079(11) 1.0366(5) 1.2768(7) 0.027(2) Uiso 0.50 d A 1 1 G . .
H8A H 0.2388 0.9361 1.3205 0.032 Uiso 0.50 calc A 1 1 R . .
C7B C 0.2189(12) 1.0757(6) 1.1294(7) 0.0153(6) Uiso 0.50 d A 2 1 . . .
C11B C 0.2084(11) 1.2209(7) 1.0469(5) 0.023(2) Uiso 0.50 d A 2 1 G . .
H11B H 0.2385 1.2369 0.9453 0.028 Uiso 0.50 calc A 2 1 R . .
N3B N 0.1539(10) 1.3426(6) 1.1129(7) 0.0246(16) Uiso 0.50 d A 2 1 G . .
C10B C 0.1098(9) 1.3191(6) 1.2616(7) 0.028(2) Uiso 0.50 d A 2 1 G . .
H10B H 0.0726 1.4023 1.3067 0.034 Uiso 0.50 calc A 2 1 R . .
C9B C 0.1204(10) 1.1739(7) 1.3441(5) 0.0254(19) Uiso 0.50 d A 2 1 G . .
H9B H 0.0903 1.1579 1.4457 0.030 Uiso 0.50 calc A 2 1 R . .
C8B C 0.1749(11) 1.0522(6) 1.2780(6) 0.0133(15) Uiso 0.50 d A 2 1 G . .
H8B H 0.1821 0.9530 1.3344 0.016 Uiso 0.50 calc A 2 1 R . .


_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 O2 2.413(3) . ?
Cd1 O2 2.413(3) 2_666 ?
Cd1 O5 2.326(3) . ?
Cd1 O5 2.326(3) 2_666 ?
Cd1 N1 2.256(3) 2_666 ?
Cd1 N1 2.256(3) . ?
O1 C6 1.221(4) . ?
O2 N4 1.262(4) . ?
O3 N4 1.241(4) . ?
O4 N4 1.253(4) . ?
O5 H5A 0.8754 . ?
O5 H5B 0.7948 . ?
N1 C1 1.338(4) . ?
N1 C5 1.346(4) . ?
N2 H2 0.8800 . ?
N2 C3 1.388(4) . ?
N2 C6 1.370(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.389(5) . ?
C2 H2A 0.9500 . ?
C2 C3 1.394(5) . ?
C3 C4 1.397(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(5) . ?
C5 H5 0.9500 . ?
C6 C7A 1.488(5) . ?
C6 C7B 1.487(5) . ?
C7A C11A 1.3900 . ?
C7A C8A 1.3900 . ?
C11A H11A 0.9500 . ?
C11A C10A 1.3900 . ?
C10A H10A 0.9500 . ?
C10A C9A 1.3900 . ?
C9A H9A 0.9500 . ?
C9A N3A 1.3900 . ?
N3A C8A 1.3900 . ?
C8A H8A 0.9500 . ?
C7B C11B 1.3900 . ?
C7B C8B 1.3900 . ?
C11B H11B 0.9500 . ?
C11B N3B 1.3900 . ?
N3B C10B 1.3900 . ?
C10B H10B 0.9500 . ?
C10B C9B 1.3900 . ?
C9B H9B 0.9500 . ?
C9B C8B 1.3900 . ?
C8B H8B 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
O2 Cd1 O2 180 2_666 . ?
O5 Cd1 O2 108.72(9) 2_666 2_666 ?
O5 Cd1 O2 71.28(9) 2_666 . ?
O5 Cd1 O2 108.72(9) . . ?
O5 Cd1 O2 71.28(9) . 2_666 ?
O5 Cd1 O5 180 2_666 . ?
N1 Cd1 O2 89.54(10) 2_666 . ?
N1 Cd1 O2 89.54(10) . 2_666 ?
N1 Cd1 O2 90.46(10) 2_666 2_666 ?
N1 Cd1 O2 90.46(10) . . ?
N1 Cd1 O5 91.39(10) 2_666 . ?
N1 Cd1 O5 88.61(10) 2_666 2_666 ?
N1 Cd1 O5 91.39(10) . 2_666 ?
N1 Cd1 O5 88.61(10) . . ?
N1 Cd1 N1 180 2_666 . ?
N4 O2 Cd1 111.6(2) . . ?
Cd1 O5 H5A 109.8 . . ?
Cd1 O5 H5B 136.7 . . ?
H5A O5 H5B 112.1 . . ?
C1 N1 Cd1 122.7(2) . . ?
C1 N1 C5 117.0(3) . . ?
C5 N1 Cd1 120.3(2) . . ?
C3 N2 H2 117.3 . . ?
C6 N2 H2 117.3 . . ?
C6 N2 C3 125.5(3) . . ?
O3 N4 O2 120.4(3) . . ?
O3 N4 O4 120.5(3) . . ?
O4 N4 O2 119.0(3) . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.8(3) . . ?
C2 C1 H1 118.1 . . ?
C1 C2 H2A 120.6 . . ?
C1 C2 C3 118.9(3) . . ?
C3 C2 H2A 120.6 . . ?
N2 C3 C2 124.8(3) . . ?
N2 C3 C4 117.6(3) . . ?
C2 C3 C4 117.5(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 123.2(3) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
O1 C6 N2 122.3(3) . . ?
O1 C6 C7A 120.7(4) . . ?
O1 C6 C7B 121.6(4) . . ?
N2 C6 C7A 116.9(4) . . ?
N2 C6 C7B 116.0(4) . . ?
C7B C6 C7A 1.1(6) . . ?
C11A C7A C6 126.8(4) . . ?
C11A C7A C8A 120.0 . . ?
C8A C7A C6 113.2(4) . . ?
C7A C11A H11A 120.0 . . ?
C10A C11A C7A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C9A C10A C11A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C10A C9A N3A 120.0 . . ?
N3A C9A H9A 120.0 . . ?
C9A N3A C8A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
N3A C8A C7A 120.0 . . ?
N3A C8A H8A 120.0 . . ?
C11B C7B C6 119.8(4) . . ?
C11B C7B C8B 120.0 . . ?
C8B C7B C6 120.0(4) . . ?
C7B C11B H11B 120.0 . . ?
N3B C11B C7B 120.0 . . ?
N3B C11B H11B 120.0 . . ?
C11B N3B C10B 120.0 . . ?
N3B C10B H10B 120.0 . . ?
C9B C10B N3B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C10B C9B C8B 120.0 . . ?
C8B C9B H9B 120.0 . . ?
C7B C8B H8B 120.0 . . ?
C9B C8B C7B 120.0 . . ?
C9B C8B H8B 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
O5 H5A O1 0.88 1.92 2.726(4) 151.6 1_554
O5 H5B O3 0.79 2.08 2.861(4) 169.5 2_566
N2 H2 O4 0.88 2.10 2.959(4) 164.0 1_565


_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_Complex2
_database_code_depnum_ccdc_archive 'CCDC 1062883'
_audit_update_record             
;
2015-08-05 deposited with the CCDC.
2015-08-18 downloaded from the CCDC.
;
_audit_creation_date             2015-04-30
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
aquadi(N-4-pyridylnicotinamide)cadmium(II)acetate dihydrate 
;
_chemical_formula_moiety         'C26 H26 Cd N6 O7, 2(H2 O)'
_chemical_formula_sum            'C26 H30 Cd N6 O9'
_chemical_formula_weight         682.96
_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'
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   16.3055(3)
_cell_length_b                   22.8004(4)
_cell_length_c                   15.2496(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.353(2)
_cell_angle_gamma                90.00
_cell_volume                     5622.75(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      31.34
_cell_measurement_theta_min      2.24
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0764 before and 0.0551 after correction.
The Ratio of minimum to maximum transmission is 0.9441.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            112852
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         2.19
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  '3-circle diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'ImuS microsource'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                10961
_reflns_number_total             14250
_reflns_threshold_expression     >2sigma(I)
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v.2013.4_1 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     789
_refine_ls_number_reflns         14250
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0250P)²+3.6000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0675
_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 C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H5WB-H5WA
 1.424 with sigma of 0.002
3.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB), O5W(H5WA,
 H5WB), O6W(H6WA,H6WB)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C3A(H3A),
 C4A(H4A), C5A(H5A), C6A(H6A), C8A(H8A), C9A(H9A), C10A(H10A), C11A(H11A),
 C3B(H3B), C4B(H4B), C5B(H5B), C6B(H6B), C8B(H8B), C9B(H9B), C10B(H10B),
 C11B(H11B), C3C(H3C), C4C(H4C), C5C(H5C), C6C(H6C), C8C(H8C), C9C(H9C),
 C10C(H10C), C11C(H11C)
3.c Idealised Me refined as rotating group:
 C2S(H2SA,H2SB,H2SC), C4S(H4SA,H4SB,H4SC), C6S(H6SA,H6SB,H6SC), C8S(H8SA,H8SB,
 H8SC)
;
_atom_sites_solution_hydrogens   difmap
_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 0.188525(10) 0.351581(6) 0.482746(10) 0.01133(4) Uani 1 d . . .
Cd2 Cd 0.308722(10) 0.637450(7) 0.505791(10) 0.01352(4) Uani 1 d . . .
O1 O 0.32512(12) 0.45154(7) 0.06692(11) 0.0289(4) Uani 1 d . . .
N1 N 0.22830(11) 0.35412(8) 0.34149(12) 0.0139(4) Uani 1 d . . .
N2 N 0.30113(12) 0.35425(8) 0.08742(12) 0.0155(4) Uani 1 d . . .
N3 N 0.38298(13) 0.32824(9) -0.16467(13) 0.0228(5) Uani 1 d . . .
C1 C 0.31902(15) 0.40157(10) 0.03834(15) 0.0181(5) Uani 1 d . . .
C2 C 0.33150(14) 0.38898(10) -0.05534(14) 0.0164(5) Uani 1 d . . .
C3 C 0.36992(15) 0.33893(10) -0.08163(15) 0.0195(5) Uani 1 d . . .
H3 H 0.3880 0.3105 -0.0378 0.023 Uiso 1 calc . . R
C4 C 0.35706(16) 0.36916(11) -0.22518(16) 0.0238(5) Uani 1 d . . .
H4 H 0.3658 0.3625 -0.2848 0.029 Uiso 1 calc . . R
C5 C 0.31846(16) 0.42031(11) -0.20540(16) 0.0254(6) Uani 1 d . . .
H5 H 0.3008 0.4480 -0.2504 0.030 Uiso 1 calc . . R
C6 C 0.30587(16) 0.43063(10) -0.11895(15) 0.0224(5) Uani 1 d . . .
H6 H 0.2800 0.4658 -0.1034 0.027 Uiso 1 calc . . R
C7 C 0.27940(14) 0.35681(9) 0.17296(14) 0.0142(4) Uani 1 d . . .
C8 C 0.24605(14) 0.40621(9) 0.20856(15) 0.0170(5) Uani 1 d . . .
H8 H 0.2403 0.4419 0.1762 0.020 Uiso 1 calc . . R
C9 C 0.22153(14) 0.40259(9) 0.29155(14) 0.0160(5) Uani 1 d . . .
H9 H 0.1984 0.4366 0.3148 0.019 Uiso 1 calc . . R
C10 C 0.26175(13) 0.30689(9) 0.30736(14) 0.0143(4) Uani 1 d . . .
H10 H 0.2678 0.2721 0.3418 0.017 Uiso 1 calc . . R
C11 C 0.28763(13) 0.30631(9) 0.22504(14) 0.0144(4) Uani 1 d . . .
H11 H 0.3110 0.2718 0.2037 0.017 Uiso 1 calc . . R
H2 H 0.3009(17) 0.3190(13) 0.0625(19) 0.039(8) Uiso 1 d . . .
O1A O 0.06243(14) 0.44942(7) 0.90627(12) 0.0379(5) Uani 1 d . . .
N1A N 0.14867(11) 0.35531(8) 0.62270(11) 0.0132(4) Uani 1 d . . .
N2A N 0.08559(12) 0.35311(8) 0.88113(12) 0.0153(4) Uani 1 d . . .
N3A N 0.07286(13) 0.32430(8) 1.15541(13) 0.0226(5) Uani 1 d . . .
C1A C 0.06758(15) 0.39927(10) 0.93266(15) 0.0196(5) Uani 1 d . . .
C2A C 0.05461(14) 0.38511(10) 1.02605(14) 0.0163(5) Uani 1 d . . .
C3A C 0.08254(15) 0.33505(9) 1.07104(14) 0.0176(5) Uani 1 d . . .
H3A H 0.1103 0.3065 1.0403 0.021 Uiso 1 calc . . R
C4A C 0.03353(15) 0.36531(10) 1.19663(15) 0.0213(5) Uani 1 d . . .
H4A H 0.0262 0.3586 1.2566 0.026 Uiso 1 calc . . R
C5A C 0.00303(16) 0.41646(11) 1.15787(16) 0.0232(5) Uani 1 d . . .
H5A H -0.0249 0.4441 1.1900 0.028 Uiso 1 calc . . R
C6A C 0.01391(16) 0.42668(10) 1.07133(15) 0.0235(5) Uani 1 d . . .
H6A H -0.0062 0.4618 1.0427 0.028 Uiso 1 calc . . R
C7A C 0.10394(13) 0.35645(9) 0.79422(14) 0.0137(4) Uani 1 d . . .
C8A C 0.10256(16) 0.40772(10) 0.74428(15) 0.0210(5) Uani 1 d . . .
H8A H 0.0863 0.4440 0.7675 0.025 Uiso 1 calc . . R
C9A C 0.12536(15) 0.40467(10) 0.66006(15) 0.0193(5) Uani 1 d . . .
H9A H 0.1244 0.4399 0.6266 0.023 Uiso 1 calc . . R
C10A C 0.14712(13) 0.30625(9) 0.67055(14) 0.0141(4) Uani 1 d . . .
H10A H 0.1621 0.2705 0.6450 0.017 Uiso 1 calc . . R
C11A C 0.12513(14) 0.30458(9) 0.75443(14) 0.0145(5) Uani 1 d . . .
H11A H 0.1244 0.2683 0.7851 0.017 Uiso 1 calc . . R
H2A H 0.0861(14) 0.3190(11) 0.9015(16) 0.015(6) Uiso 1 d . . .
O1B O 0.36540(10) 0.66967(7) 0.04840(10) 0.0206(4) Uani 1 d . . .
N1B N 0.34678(11) 0.61721(8) 0.36621(12) 0.0162(4) Uani 1 d . . .
N2B N 0.41088(14) 0.58475(9) 0.11273(13) 0.0206(5) Uani 1 d . . .
N3B N 0.47625(16) 0.52772(9) -0.13308(14) 0.0354(6) Uani 1 d . . .
C1B C 0.39837(14) 0.62198(10) 0.04318(15) 0.0159(5) Uani 1 d . . .
C2B C 0.42825(14) 0.60252(10) -0.04064(15) 0.0168(5) Uani 1 d . . .
C3B C 0.44268(17) 0.54462(11) -0.06112(16) 0.0272(6) Uani 1 d . . .
H3B H 0.4280 0.5151 -0.0220 0.033 Uiso 1 calc . . R
C4B C 0.49232(17) 0.57000(11) -0.18884(16) 0.0283(6) Uani 1 d . . .
H4B H 0.5170 0.5592 -0.2396 0.034 Uiso 1 calc . . R
C5B C 0.47530(16) 0.62839(11) -0.17715(16) 0.0256(6) Uani 1 d . . .
H5B H 0.4850 0.6566 -0.2205 0.031 Uiso 1 calc . . R
C6B C 0.44395(15) 0.64498(10) -0.10150(16) 0.0218(5) Uani 1 d . . .
H6B H 0.4331 0.6851 -0.0909 0.026 Uiso 1 calc . . R
C7B C 0.38909(14) 0.59689(10) 0.19704(15) 0.0171(5) Uani 1 d . . .
C8B C 0.39619(14) 0.65273(10) 0.23421(15) 0.0181(5) Uani 1 d . . .
H8B H 0.4155 0.6848 0.2028 0.022 Uiso 1 calc . . R
C9B C 0.37438(14) 0.66024(10) 0.31790(15) 0.0173(5) Uani 1 d . . .
H9B H 0.3793 0.6984 0.3429 0.021 Uiso 1 calc . . R
C10B C 0.34151(14) 0.56368(10) 0.33000(15) 0.0193(5) Uani 1 d . . .
H10B H 0.3229 0.5323 0.3634 0.023 Uiso 1 calc . . R
C11B C 0.36174(15) 0.55167(10) 0.24665(15) 0.0195(5) Uani 1 d . . .
H11B H 0.3570 0.5129 0.2236 0.023 Uiso 1 calc . . R
H2B H 0.4307(17) 0.5544(12) 0.1052(18) 0.027(8) Uiso 1 d . . .
O1C O 0.20940(14) 0.54885(8) 0.92459(12) 0.0409(5) Uani 1 d . . .
N1C N 0.26366(11) 0.64762(8) 0.64291(12) 0.0164(4) Uani 1 d . . .
N2C N 0.20451(12) 0.64685(9) 0.90281(13) 0.0186(4) Uani 1 d . . .
N3C N 0.16778(14) 0.66092(10) 1.17730(14) 0.0309(5) Uani 1 d . . .
C1C C 0.19986(16) 0.59787(11) 0.95336(16) 0.0225(5) Uani 1 d . . .
C2C C 0.18074(15) 0.60521(10) 1.04600(15) 0.0190(5) Uani 1 d . . .
C3C C 0.18350(15) 0.65709(10) 1.09322(15) 0.0211(5) Uani 1 d . . .
H3C H 0.1973 0.6920 1.0645 0.025 Uiso 1 calc . . R
C4C C 0.14703(17) 0.61094(12) 1.21539(17) 0.0315(6) Uani 1 d . . .
H4C H 0.1352 0.6128 1.2747 0.038 Uiso 1 calc . . R
C5C C 0.14180(18) 0.55759(12) 1.17423(17) 0.0320(6) Uani 1 d . . .
H5C H 0.1266 0.5235 1.2041 0.038 Uiso 1 calc . . R
C6C C 0.15913(17) 0.55445(11) 1.08861(17) 0.0303(6) Uani 1 d . . .
H6C H 0.1564 0.5179 1.0585 0.036 Uiso 1 calc . . R
C7C C 0.22158(14) 0.64610(10) 0.81509(14) 0.0168(5) Uani 1 d . . .
C8C C 0.20743(16) 0.59754(10) 0.75982(16) 0.0232(5) Uani 1 d . . .
H8C H 0.1832 0.5629 0.7799 0.028 Uiso 1 calc . . R
C9C C 0.22918(15) 0.60055(10) 0.67573(15) 0.0219(5) Uani 1 d . . .
H9C H 0.2191 0.5672 0.6387 0.026 Uiso 1 calc . . R
C10C C 0.27264(15) 0.69545(10) 0.69438(15) 0.0201(5) Uani 1 d . . .
H10C H 0.2940 0.7301 0.6712 0.024 Uiso 1 calc . . R
C11C C 0.25227(15) 0.69666(10) 0.77966(15) 0.0198(5) Uani 1 d . . .
H11C H 0.2591 0.7316 0.8137 0.024 Uiso 1 calc . . R
H2C H 0.2063(16) 0.6812(12) 0.9272(17) 0.027(7) Uiso 1 d . . .
O1W O 0.19671(10) 0.45289(6) 0.48088(10) 0.0194(4) Uani 1 d . . .
H1WA H 0.2391 0.4722 0.5034 0.043(9) Uiso 1 d . . R
H1WB H 0.1575 0.4817 0.4602 0.073(12) Uiso 1 d . . R
O2W O 0.39787(10) 0.71504(7) 0.52246(11) 0.0192(4) Uani 1 d . . .
H2WA H 0.3775 0.7466 0.5180 0.036(9) Uiso 1 d . . R
H2WB H 0.4367 0.7146 0.5655 0.034(8) Uiso 1 d . . R
O3W O 0.08189(11) 0.53924(7) 0.45561(13) 0.0299(4) Uani 1 d . . .
H3WA H 0.0618 0.5496 0.5040 0.099(16) Uiso 1 d . . R
H3WB H 0.1035 0.5726 0.4411 0.090(14) Uiso 1 d . . R
O4W O -0.03761(11) 0.46243(7) 0.37352(12) 0.0291(4) Uani 1 d . . .
H4WA H -0.0029 0.4910 0.3931 0.061(11) Uiso 1 d . . R
H4WB H -0.0036 0.4277 0.3757 0.078(12) Uiso 1 d . . R
O5W O 0.41405(10) 0.38656(8) 0.38068(11) 0.0270(4) Uani 1 d . . .
H5WA H 0.3916 0.3879 0.4301 0.061(11) Uiso 1 d . . DR
H5WB H 0.4678 0.4027 0.3951 0.057(10) Uiso 1 d . . DR
O6W O 0.47914(10) 0.27875(8) 0.34078(11) 0.0256(4) Uani 1 d . . .
H6WA H 0.4505 0.2493 0.3432 0.040(9) Uiso 1 d . . R
H6WB H 0.4491 0.3073 0.3480 0.039(9) Uiso 1 d . . R
O11 O 0.04693(9) 0.36113(6) 0.42379(10) 0.0171(3) Uani 1 d . . .
O12 O 0.09466(9) 0.27109(6) 0.43568(10) 0.0159(3) Uani 1 d . . .
C1S C 0.03626(13) 0.30674(9) 0.41576(14) 0.0136(4) Uani 1 d . . .
C2S C -0.04795(15) 0.28366(12) 0.37961(17) 0.0280(6) Uani 1 d . . .
H2SA H -0.0894 0.3144 0.3831 0.042 Uiso 1 calc . . GR
H2SB H -0.0613 0.2497 0.4145 0.042 Uiso 1 calc . . GR
H2SC H -0.0478 0.2719 0.3178 0.042 Uiso 1 calc . . GR
O13 O 0.28597(9) 0.26548(7) 0.53264(10) 0.0167(3) Uani 1 d . . .
O14 O 0.32954(10) 0.35710(7) 0.53452(10) 0.0188(3) Uani 1 d . . .
C3S C 0.34214(14) 0.30311(9) 0.54881(14) 0.0142(5) Uani 1 d . . .
C4S C 0.42807(14) 0.28429(11) 0.58654(16) 0.0237(5) Uani 1 d . . .
H4SA H 0.4637 0.2837 0.5394 0.036 Uiso 1 calc . . GR
H4SB H 0.4259 0.2450 0.6121 0.036 Uiso 1 calc . . GR
H4SC H 0.4505 0.3120 0.6326 0.036 Uiso 1 calc . . GR
O15 O 0.31536(10) 0.53176(7) 0.53163(10) 0.0190(3) Uani 1 d . . .
O16 O 0.42690(10) 0.58351(7) 0.57150(11) 0.0203(4) Uani 1 d . . .
C5S C 0.38975(14) 0.53505(10) 0.56540(14) 0.0160(5) Uani 1 d . . .
C6S C 0.43519(16) 0.48060(10) 0.60014(17) 0.0262(6) Uani 1 d . . .
H6SA H 0.4421 0.4811 0.6649 0.039 Uiso 1 calc . . GR
H6SB H 0.4896 0.4795 0.5794 0.039 Uiso 1 calc . . GR
H6SC H 0.4034 0.4459 0.5786 0.039 Uiso 1 calc . . GR
O17 O 0.17317(10) 0.63727(6) 0.44102(10) 0.0176(3) Uani 1 d . . .
O18 O 0.21709(10) 0.72852(7) 0.45404(11) 0.0200(4) Uani 1 d . . .
C7S C 0.16139(14) 0.69196(10) 0.43062(14) 0.0167(5) Uani 1 d . . .
C8S C 0.07838(16) 0.71217(12) 0.38653(18) 0.0310(6) Uani 1 d . . .
H8SA H 0.0800 0.7161 0.3228 0.046 Uiso 1 calc . . GR
H8SB H 0.0649 0.7502 0.4110 0.046 Uiso 1 calc . . GR
H8SC H 0.0361 0.6834 0.3971 0.046 Uiso 1 calc . . GR


_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 2.3284(18) . ?
Cd1 N1A 2.3107(17) . ?
Cd1 O1W 2.3142(15) . ?
Cd1 O11 2.3779(15) . ?
Cd1 O12 2.4382(15) . ?
Cd1 O13 2.5783(15) . ?
Cd1 O14 2.3370(16) . ?
Cd2 N1B 2.3382(18) . ?
Cd2 N1C 2.3151(18) . ?
Cd2 O2W 2.2833(15) . ?
Cd2 O15 2.4419(15) . ?
Cd2 O16 2.3950(16) . ?
Cd2 O17 2.3026(16) . ?
Cd2 O18 2.6201(15) . ?
O1 C1 1.219(3) . ?
N1 C9 1.339(3) . ?
N1 C10 1.342(3) . ?
N2 C1 1.366(3) . ?
N2 C7 1.396(3) . ?
N2 H2 0.89(3) . ?
N3 C3 1.333(3) . ?
N3 C4 1.342(3) . ?
C1 C2 1.496(3) . ?
C2 C3 1.386(3) . ?
C2 C6 1.383(3) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.377(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(3) . ?
C7 C11 1.396(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.378(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.375(3) . ?
C11 H11 0.9500 . ?
O1A C1A 1.212(3) . ?
N1A C9A 1.338(3) . ?
N1A C10A 1.338(3) . ?
N2A C1A 1.368(3) . ?
N2A C7A 1.398(3) . ?
N2A H2A 0.84(2) . ?
N3A C3A 1.339(3) . ?
N3A C4A 1.336(3) . ?
C1A C2A 1.501(3) . ?
C2A C3A 1.379(3) . ?
C2A C6A 1.390(3) . ?
C3A H3A 0.9500 . ?
C4A H4A 0.9500 . ?
C4A C5A 1.372(3) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.374(3) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.394(3) . ?
C7A C11A 1.393(3) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.384(3) . ?
C9A H9A 0.9500 . ?
C10A H10A 0.9500 . ?
C10A C11A 1.372(3) . ?
C11A H11A 0.9500 . ?
O1B C1B 1.220(3) . ?
N1B C9B 1.339(3) . ?
N1B C10B 1.338(3) . ?
N2B C1B 1.353(3) . ?
N2B C7B 1.405(3) . ?
N2B H2B 0.78(3) . ?
N3B C3B 1.344(3) . ?
N3B C4B 1.333(3) . ?
C1B C2B 1.493(3) . ?
C2B C3B 1.384(3) . ?
C2B C6B 1.387(3) . ?
C3B H3B 0.9500 . ?
C4B H4B 0.9500 . ?
C4B C5B 1.376(4) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.373(3) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.392(3) . ?
C7B C11B 1.386(3) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.379(3) . ?
C9B H9B 0.9500 . ?
C10B H10B 0.9500 . ?
C10B C11B 1.381(3) . ?
C11B H11B 0.9500 . ?
O1C C1C 1.218(3) . ?
N1C C9C 1.338(3) . ?
N1C C10C 1.341(3) . ?
N2C C1C 1.365(3) . ?
N2C C7C 1.401(3) . ?
N2C H2C 0.87(3) . ?
N3C C3C 1.342(3) . ?
N3C C4C 1.342(3) . ?
C1C C2C 1.495(3) . ?
C2C C3C 1.382(3) . ?
C2C C6C 1.395(3) . ?
C3C H3C 0.9500 . ?
C4C H4C 0.9500 . ?
C4C C5C 1.367(4) . ?
C5C H5C 0.9500 . ?
C5C C6C 1.373(4) . ?
C6C H6C 0.9500 . ?
C7C C8C 1.393(3) . ?
C7C C11C 1.393(3) . ?
C8C H8C 0.9500 . ?
C8C C9C 1.375(3) . ?
C9C H9C 0.9500 . ?
C10C H10C 0.9500 . ?
C10C C11C 1.383(3) . ?
C11C H11C 0.9500 . ?
O1W H1WA 0.8536 . ?
O1W H1WB 0.9425 . ?
O2W H2WA 0.7921 . ?
O2W H2WB 0.8519 . ?
O3W H3WA 0.8770 . ?
O3W H3WB 0.8794 . ?
O4W H4WA 0.8886 . ?
O4W H4WB 0.9657 . ?
O5W H5WA 0.8795 . ?
O5W H5WB 0.9507 . ?
O6W H6WA 0.8217 . ?
O6W H6WB 0.8305 . ?
O11 C1S 1.256(2) . ?
O12 C1S 1.259(3) . ?
C1S C2S 1.507(3) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
O13 C3S 1.256(3) . ?
O14 C3S 1.262(3) . ?
C3S C4S 1.507(3) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
O15 C5S 1.258(3) . ?
O16 C5S 1.258(3) . ?
C5S C6S 1.507(3) . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
O17 C7S 1.268(3) . ?
O18 C7S 1.251(3) . ?
C7S C8S 1.505(3) . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?

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 Cd1 O11 91.14(6) . . ?
N1 Cd1 O12 89.14(6) . . ?
N1 Cd1 O13 93.32(6) . . ?
N1 Cd1 O14 86.14(6) . . ?
N1A Cd1 N1 176.46(6) . . ?
N1A Cd1 O1W 89.89(6) . . ?
N1A Cd1 O11 88.37(6) . . ?
N1A Cd1 O12 93.41(6) . . ?
N1A Cd1 O13 89.49(6) . . ?
N1A Cd1 O14 93.83(6) . . ?
O1W Cd1 N1 86.59(6) . . ?
O1W Cd1 O11 87.63(5) . . ?
O1W Cd1 O12 141.51(5) . . ?
O1W Cd1 O13 136.83(5) . . ?
O1W Cd1 O14 83.95(5) . . ?
O11 Cd1 O12 54.21(5) . . ?
O11 Cd1 O13 135.49(5) . . ?
O12 Cd1 O13 81.58(5) . . ?
O14 Cd1 O11 171.29(5) . . ?
O14 Cd1 O12 133.90(5) . . ?
O14 Cd1 O13 53.04(5) . . ?
N1B Cd2 O15 86.60(6) . . ?
N1B Cd2 O16 89.22(6) . . ?
N1B Cd2 O18 95.15(6) . . ?
N1C Cd2 N1B 173.69(7) . . ?
N1C Cd2 O15 88.03(6) . . ?
N1C Cd2 O16 90.28(6) . . ?
N1C Cd2 O18 87.60(6) . . ?
O2W Cd2 N1B 90.85(6) . . ?
O2W Cd2 N1C 95.34(6) . . ?
O2W Cd2 O15 137.08(6) . . ?
O2W Cd2 O16 83.37(5) . . ?
O2W Cd2 O17 127.71(6) . . ?
O2W Cd2 O18 75.51(5) . . ?
O15 Cd2 O18 147.40(5) . . ?
O16 Cd2 O15 53.78(5) . . ?
O16 Cd2 O18 158.48(5) . . ?
O17 Cd2 N1B 87.77(6) . . ?
O17 Cd2 N1C 89.40(6) . . ?
O17 Cd2 O15 95.03(5) . . ?
O17 Cd2 O16 148.80(5) . . ?
O17 Cd2 O18 52.64(5) . . ?
C9 N1 Cd1 122.30(14) . . ?
C9 N1 C10 116.74(19) . . ?
C10 N1 Cd1 120.93(14) . . ?
C1 N2 C7 125.20(19) . . ?
C1 N2 H2 118.0(19) . . ?
C7 N2 H2 116.7(19) . . ?
C3 N3 C4 116.8(2) . . ?
O1 C1 N2 123.8(2) . . ?
O1 C1 C2 120.4(2) . . ?
N2 C1 C2 115.87(19) . . ?
C3 C2 C1 123.8(2) . . ?
C6 C2 C1 118.2(2) . . ?
C6 C2 C3 118.0(2) . . ?
N3 C3 C2 123.9(2) . . ?
N3 C3 H3 118.0 . . ?
C2 C3 H3 118.0 . . ?
N3 C4 H4 118.3 . . ?
N3 C4 C5 123.4(2) . . ?
C5 C4 H4 118.3 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.8(2) . . ?
C6 C5 H5 120.6 . . ?
C2 C6 H6 120.5 . . ?
C5 C6 C2 119.0(2) . . ?
C5 C6 H6 120.5 . . ?
C8 C7 N2 123.9(2) . . ?
C8 C7 C11 117.4(2) . . ?
C11 C7 N2 118.7(2) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.0(2) . . ?
C9 C8 H8 120.5 . . ?
N1 C9 C8 124.0(2) . . ?
N1 C9 H9 118.0 . . ?
C8 C9 H9 118.0 . . ?
N1 C10 H10 118.3 . . ?
N1 C10 C11 123.3(2) . . ?
C11 C10 H10 118.3 . . ?
C7 C11 H11 120.2 . . ?
C10 C11 C7 119.6(2) . . ?
C10 C11 H11 120.2 . . ?
C9A N1A Cd1 123.57(14) . . ?
C10A N1A Cd1 120.01(14) . . ?
C10A N1A C9A 116.41(19) . . ?
C1A N2A C7A 126.21(19) . . ?
C1A N2A H2A 119.6(16) . . ?
C7A N2A H2A 114.2(16) . . ?
C4A N3A C3A 116.5(2) . . ?
O1A C1A N2A 123.1(2) . . ?
O1A C1A C2A 120.4(2) . . ?
N2A C1A C2A 116.49(19) . . ?
C3A C2A C1A 124.9(2) . . ?
C3A C2A C6A 117.7(2) . . ?
C6A C2A C1A 117.3(2) . . ?
N3A C3A C2A 123.9(2) . . ?
N3A C3A H3A 118.0 . . ?
C2A C3A H3A 118.0 . . ?
N3A C4A H4A 117.9 . . ?
N3A C4A C5A 124.2(2) . . ?
C5A C4A H4A 117.9 . . ?
C4A C5A H5A 120.9 . . ?
C4A C5A C6A 118.3(2) . . ?
C6A C5A H5A 120.9 . . ?
C2A C6A H6A 120.3 . . ?
C5A C6A C2A 119.3(2) . . ?
C5A C6A H6A 120.3 . . ?
C8A C7A N2A 125.0(2) . . ?
C11A C7A N2A 117.52(19) . . ?
C11A C7A C8A 117.5(2) . . ?
C7A C8A H8A 120.7 . . ?
C9A C8A C7A 118.5(2) . . ?
C9A C8A H8A 120.7 . . ?
N1A C9A C8A 124.2(2) . . ?
N1A C9A H9A 117.9 . . ?
C8A C9A H9A 117.9 . . ?
N1A C10A H10A 118.1 . . ?
N1A C10A C11A 123.9(2) . . ?
C11A C10A H10A 118.1 . . ?
C7A C11A H11A 120.3 . . ?
C10A C11A C7A 119.4(2) . . ?
C10A C11A H11A 120.3 . . ?
C9B N1B Cd2 120.22(15) . . ?
C10B N1B Cd2 123.05(15) . . ?
C10B N1B C9B 116.7(2) . . ?
C1B N2B C7B 124.3(2) . . ?
C1B N2B H2B 118(2) . . ?
C7B N2B H2B 118(2) . . ?
C4B N3B C3B 116.6(2) . . ?
O1B C1B N2B 122.1(2) . . ?
O1B C1B C2B 121.0(2) . . ?
N2B C1B C2B 116.9(2) . . ?
C3B C2B C1B 124.1(2) . . ?
C3B C2B C6B 117.6(2) . . ?
C6B C2B C1B 118.3(2) . . ?
N3B C3B C2B 123.8(2) . . ?
N3B C3B H3B 118.1 . . ?
C2B C3B H3B 118.1 . . ?
N3B C4B H4B 118.1 . . ?
N3B C4B C5B 123.9(2) . . ?
C5B C4B H4B 118.1 . . ?
C4B C5B H5B 120.7 . . ?
C6B C5B C4B 118.6(2) . . ?
C6B C5B H5B 120.7 . . ?
C2B C6B H6B 120.3 . . ?
C5B C6B C2B 119.3(2) . . ?
C5B C6B H6B 120.3 . . ?
C8B C7B N2B 122.4(2) . . ?
C11B C7B N2B 119.3(2) . . ?
C11B C7B C8B 118.3(2) . . ?
C7B C8B H8B 120.9 . . ?
C9B C8B C7B 118.2(2) . . ?
C9B C8B H8B 120.9 . . ?
N1B C9B C8B 124.3(2) . . ?
N1B C9B H9B 117.9 . . ?
C8B C9B H9B 117.9 . . ?
N1B C10B H10B 118.3 . . ?
N1B C10B C11B 123.4(2) . . ?
C11B C10B H10B 118.3 . . ?
C7B C11B H11B 120.5 . . ?
C10B C11B C7B 119.1(2) . . ?
C10B C11B H11B 120.5 . . ?
C9C N1C Cd2 117.04(15) . . ?
C9C N1C C10C 116.9(2) . . ?
C10C N1C Cd2 125.93(15) . . ?
C1C N2C C7C 124.2(2) . . ?
C1C N2C H2C 119.9(18) . . ?
C7C N2C H2C 115.0(18) . . ?
C4C N3C C3C 116.6(2) . . ?
O1C C1C N2C 121.9(2) . . ?
O1C C1C C2C 119.7(2) . . ?
N2C C1C C2C 118.4(2) . . ?
C3C C2C C1C 126.3(2) . . ?
C3C C2C C6C 117.4(2) . . ?
C6C C2C C1C 116.3(2) . . ?
N3C C3C C2C 123.8(2) . . ?
N3C C3C H3C 118.1 . . ?
C2C C3C H3C 118.1 . . ?
N3C C4C H4C 117.9 . . ?
N3C C4C C5C 124.2(2) . . ?
C5C C4C H4C 117.9 . . ?
C4C C5C H5C 120.8 . . ?
C4C C5C C6C 118.4(2) . . ?
C6C C5C H5C 120.8 . . ?
C2C C6C H6C 120.2 . . ?
C5C C6C C2C 119.7(2) . . ?
C5C C6C H6C 120.2 . . ?
C8C C7C N2C 123.4(2) . . ?
C8C C7C C11C 117.6(2) . . ?
C11C C7C N2C 119.0(2) . . ?
C7C C8C H8C 120.6 . . ?
C9C C8C C7C 118.8(2) . . ?
C9C C8C H8C 120.6 . . ?
N1C C9C C8C 124.0(2) . . ?
N1C C9C H9C 118.0 . . ?
C8C C9C H9C 118.0 . . ?
N1C C10C H10C 118.5 . . ?
N1C C10C C11C 123.1(2) . . ?
C11C C10C H10C 118.5 . . ?
C7C C11C H11C 120.3 . . ?
C10C C11C C7C 119.3(2) . . ?
C10C C11C H11C 120.3 . . ?
Cd1 O1W H1WA 123.7 . . ?
Cd1 O1W H1WB 131.5 . . ?
H1WA O1W H1WB 104.8 . . ?
Cd2 O2W H2WA 116.1 . . ?
Cd2 O2W H2WB 118.4 . . ?
H2WA O2W H2WB 109.9 . . ?
H3WA O3W H3WB 100.5 . . ?
H4WA O4W H4WB 104.5 . . ?
H5WA O5W H5WB 105.2 . . ?
H6WA O6W H6WB 106.6 . . ?
C1S O11 Cd1 93.56(13) . . ?
C1S O12 Cd1 90.68(12) . . ?
O11 C1S Cd1 59.39(11) . . ?
O11 C1S O12 121.5(2) . . ?
O11 C1S C2S 119.3(2) . . ?
O12 C1S Cd1 62.15(11) . . ?
O12 C1S C2S 119.2(2) . . ?
C2S C1S Cd1 178.58(17) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C3S O13 Cd1 86.80(12) . . ?
C3S O14 Cd1 97.88(13) . . ?
O13 C3S O14 122.3(2) . . ?
O13 C3S C4S 120.0(2) . . ?
O14 C3S C4S 117.8(2) . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C5S O15 Cd2 91.59(13) . . ?
C5S O16 Cd2 93.79(13) . . ?
O15 C5S C6S 120.0(2) . . ?
O16 C5S O15 120.8(2) . . ?
O16 C5S C6S 119.2(2) . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
C7S O17 Cd2 100.00(13) . . ?
C7S O18 Cd2 85.59(13) . . ?
O17 C7S C8S 118.0(2) . . ?
O18 C7S O17 121.8(2) . . ?
O18 C7S C8S 120.2(2) . . ?
C7S C8S H8SA 109.5 . . ?
C7S C8S H8SB 109.5 . . ?
C7S C8S H8SC 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?

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
N2 H2 O13 0.89(3) 1.99(3) 2.856(2) 166(3) 4_565
N2A H2A O12 0.84(2) 2.12(2) 2.950(2) 171(2) 4_566
N2B H2B N3B 0.78(3) 2.41(3) 3.148(3) 158(3) 3_665
N2C H2C O18 0.87(3) 2.10(3) 2.947(2) 165(2) 4_576
O1W H1WA O15 0.85 1.85 2.682(2) 162.8 .
O1W H1WB O3W 0.94 1.80 2.710(2) 162.8 .
O2W H2WA O1B 0.79 1.98 2.720(2) 155.4 4_576
O2W H2WB O6W 0.85 1.86 2.706(2) 174.6 3_666
O3W H3WA O4W 0.88 1.98 2.792(3) 153.9 3_566
O3W H3WB O17 0.88 1.86 2.710(2) 161.9 .
O4W H4WA O3W 0.89 1.92 2.794(2) 166.6 .
O4W H4WB O11 0.97 1.83 2.748(2) 156.9 .
O5W H5WA O14 0.88 2.11 2.946(2) 157.8 .
O5W H5WB O16 0.95 1.76 2.691(2) 167.2 3_666
O6W H6WB O5W 0.83 1.98 2.776(3) 160.7 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C1 N2 C7 -173.4(2) . . . . ?
C3 C2 C1 O1 143.0(3) . . . . ?
C3 C2 C1 N2 -36.8(3) . . . . ?
C6 C2 C1 O1 -34.6(4) . . . . ?
C6 C2 C1 N2 145.6(2) . . . . ?
C7 N2 C1 O1 6.8(4) . . . . ?
C8 C7 N2 C1 22.8(4) . . . . ?
C11 C7 N2 C1 -160.4(2) . . . . ?
C2A C1A N2A C7A -176.6(2) . . . . ?
C3A C2A C1A O1A -159.3(3) . . . . ?
C3A C2A C1A N2A 20.3(4) . . . . ?
C6A C2A C1A O1A 18.3(4) . . . . ?
C6A C2A C1A N2A -162.1(2) . . . . ?
C7A N2A C1A O1A 3.0(4) . . . . ?
C8A C7A N2A C1A -3.5(4) . . . . ?
C11A C7A N2A C1A 176.6(2) . . . . ?
C2B C1B N2B C7B 177.9(2) . . . . ?
C3B C2B C1B O1B -159.6(2) . . . . ?
C3B C2B C1B N2B 21.5(3) . . . . ?
C6B C2B C1B O1B 21.5(3) . . . . ?
C6B C2B C1B N2B -157.5(2) . . . . ?
C7B N2B C1B O1B -1.0(4) . . . . ?
C8B C7B N2B C1B -36.7(4) . . . . ?
C11B C7B N2B C1B 145.2(2) . . . . ?
C2C C1C N2C C7C -179.7(2) . . . . ?
C3C C2C C1C O1C 167.1(3) . . . . ?
C3C C2C C1C N2C -14.2(4) . . . . ?
C6C C2C C1C O1C -12.1(4) . . . . ?
C6C C2C C1C N2C 166.7(2) . . . . ?
C7C N2C C1C O1C -1.0(4) . . . . ?
C8C C7C N2C C1C 23.4(4) . . . . ?
C11C C7C N2C C1C -158.4(2) . . . . ?

