# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_ad211a
_database_code_depnum_ccdc_archive 'CCDC 894363'
_audit_update_record             
;
2015-04-09 deposited with the CCDC.
2015-06-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '( C24 H34 N7 O6 Ni2), (Cl1 O4), 2(H2O)'
_chemical_formula_sum            'C24 H42 Cl N7 Ni2 O12'
_chemical_formula_weight         773.52

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21

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

_cell_length_a                   11.748(2)
_cell_length_b                   11.0930(10)
_cell_length_c                   13.278(2)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 100.963(2)
_cell_angle_gamma                90.000(5)
_cell_volume                     1698.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      1.56
_cell_measurement_theta_max      28.34

_exptl_crystal_description       'thin plate'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             808
_exptl_absorpt_coefficient_mu    1.254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6639
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Bruker SADABS 2008/1'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Breeze CCD area-detector'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            24015
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         28.34
_reflns_number_total             8462
_reflns_number_gt                5861
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX-II (2008)'
_computing_cell_refinement       'APEX-II (2008)'
_computing_data_reduction        'SAINT (2008)'
_computing_structure_solution    'SIR97 (Giacovazzo and co., 1999)'
_computing_structure_refinement  
'SHELXL-97 (G. M. Sheldrick, Acta Cryst A, 2008, A64, 112-122.)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1016P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.015(18)
_refine_ls_number_reflns         8462
_refine_ls_number_parameters     390
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1641
_refine_ls_wR_factor_gt          0.1408
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.41732(5) 0.2377(2) 0.30935(5) 0.0581(2) Uani 1 1 d . . .
Ni2 Ni 0.64039(5) 0.3309(2) 0.23140(4) 0.04315(15) Uani 1 1 d . . .
N1A N 0.3774(6) 0.0628(7) 0.3266(6) 0.0948(19) Uani 1 1 d . . .
N2A N 0.2790(5) 0.2733(7) 0.3880(5) 0.097(2) Uani 1 1 d . . .
N1B N 0.7484(4) 0.4678(5) 0.2219(4) 0.0578(11) Uani 1 1 d . . .
N2B N 0.5841(4) 0.3686(4) 0.0704(3) 0.0581(10) Uani 1 1 d . . .
O1A O 0.5435(3) 0.1838(4) 0.2380(3) 0.0512(8) Uani 1 1 d . . .
O2A O 0.7487(3) 0.1750(4) 0.1901(3) 0.0607(9) Uani 1 1 d . . .
O1B O 0.7193(3) 0.3024(4) 0.3771(3) 0.0565(9) Uani 1 1 d . . .
O2B O 0.7934(4) 0.2235(5) 0.5607(3) 0.0868(13) Uani 1 1 d . . .
N1 N 0.4929(4) 0.4052(4) 0.2831(3) 0.0545(10) Uani 1 1 d . . .
N2 N 0.4905(5) 0.4969(5) 0.3272(4) 0.0736(14) Uani 1 1 d D . .
N3 N 0.4854(9) 0.5831(6) 0.3684(8) 0.158(4) Uani 1 1 d D . .
C1A C 0.5918(5) 0.0764(5) 0.2414(4) 0.0533(12) Uani 1 1 d . . .
C2A C 0.7026(5) 0.0681(5) 0.2138(4) 0.0579(13) Uani 1 1 d . . .
C3A C 0.7574(7) -0.0418(7) 0.2112(6) 0.090(2) Uani 1 1 d . . .
H3A H 0.8293 -0.0473 0.1918 0.108 Uiso 1 1 calc R . .
C4A C 0.6997(10) -0.1473(6) 0.2393(7) 0.110(3) Uani 1 1 d . . .
H4A H 0.7353 -0.2221 0.2393 0.133 Uiso 1 1 calc R . .
C5A C 0.5976(9) -0.1396(6) 0.2649(6) 0.100(3) Uani 1 1 d . . .
H5A H 0.5610 -0.2101 0.2795 0.121 Uiso 1 1 calc R . .
C6A C 0.5405(6) -0.0273(5) 0.2712(5) 0.0700(16) Uani 1 1 d . . .
C7A C 0.8718(6) 0.1788(9) 0.1954(6) 0.093(2) Uani 1 1 d . . .
H7A1 H 0.9101 0.1401 0.2573 0.139 Uiso 1 1 calc R . .
H7A2 H 0.8967 0.2612 0.1954 0.139 Uiso 1 1 calc R . .
H7A3 H 0.8908 0.1377 0.1372 0.139 Uiso 1 1 calc R . .
C8A C 0.4367(8) -0.0278(7) 0.3126(7) 0.098(3) Uani 1 1 d . . .
H8A H 0.4106 -0.1023 0.3308 0.117 Uiso 1 1 calc R . .
C9A C 0.2752(11) 0.0469(13) 0.3727(11) 0.152(5) Uani 1 1 d . . .
H9A1 H 0.2823 -0.0252 0.4147 0.182 Uiso 1 1 calc R . .
H9A2 H 0.2058 0.0406 0.3201 0.182 Uiso 1 1 calc R . .
C10A C 0.2705(9) 0.1628(16) 0.4402(11) 0.167(6) Uani 1 1 d . . .
H10A H 0.1982 0.1624 0.4654 0.200 Uiso 1 1 calc R . .
H10B H 0.3333 0.1589 0.4993 0.200 Uiso 1 1 calc R . .
C11A C 0.3031(8) 0.3745(13) 0.4584(8) 0.143(5) Uani 1 1 d . . .
H11A H 0.2318 0.4042 0.4742 0.214 Uiso 1 1 calc R . .
H11B H 0.3403 0.4376 0.4271 0.214 Uiso 1 1 calc R . .
H11C H 0.3533 0.3487 0.5203 0.214 Uiso 1 1 calc R . .
C12A C 0.1676(6) 0.3031(14) 0.3189(8) 0.140(5) Uani 1 1 d . . .
H12A H 0.1163 0.3405 0.3579 0.210 Uiso 1 1 calc R . .
H12B H 0.1326 0.2306 0.2878 0.210 Uiso 1 1 calc R . .
H12C H 0.1818 0.3575 0.2664 0.210 Uiso 1 1 calc R . .
C1B C 0.8127(4) 0.3540(5) 0.4268(4) 0.0527(12) Uani 1 1 d . . .
C2B C 0.8573(5) 0.3134(6) 0.5304(4) 0.0663(15) Uani 1 1 d . . .
C3B C 0.9554(6) 0.3634(8) 0.5870(5) 0.087(2) Uani 1 1 d . . .
H3B H 0.9840 0.3340 0.6525 0.104 Uiso 1 1 calc R . .
C4B C 1.0138(6) 0.4580(9) 0.5482(6) 0.085(2) Uani 1 1 d . . .
H4B H 1.0792 0.4927 0.5883 0.102 Uiso 1 1 calc R . .
C5B C 0.9732(6) 0.4983(7) 0.4509(6) 0.083(2) Uani 1 1 d . . .
H5B H 1.0126 0.5596 0.4241 0.099 Uiso 1 1 calc R . .
C6B C 0.8727(4) 0.4489(6) 0.3903(4) 0.0610(13) Uani 1 1 d . . .
C7B C 0.8085(9) 0.1989(9) 0.6687(5) 0.103(3) Uani 1 1 d . . .
H7B1 H 0.8798 0.1559 0.6908 0.155 Uiso 1 1 calc R . .
H7B2 H 0.7449 0.1509 0.6818 0.155 Uiso 1 1 calc R . .
H7B3 H 0.8109 0.2734 0.7057 0.155 Uiso 1 1 calc R . .
C8B C 0.8350(5) 0.4999(5) 0.2884(5) 0.0604(13) Uani 1 1 d . . .
H8B H 0.8793 0.5629 0.2703 0.072 Uiso 1 1 calc R . .
C9B C 0.7249(8) 0.5272(7) 0.1206(5) 0.088(2) Uani 1 1 d . . .
H9B1 H 0.7953 0.5638 0.1067 0.106 Uiso 1 1 calc R . .
H9B2 H 0.6673 0.5900 0.1196 0.106 Uiso 1 1 calc R . .
C10B C 0.6811(7) 0.4335(8) 0.0400(5) 0.085(2) Uani 1 1 d . . .
H10C H 0.6555 0.4721 -0.0260 0.102 Uiso 1 1 calc R . .
H10D H 0.7428 0.3775 0.0338 0.102 Uiso 1 1 calc R . .
C11B C 0.4769(6) 0.4453(7) 0.0500(5) 0.087(2) Uani 1 1 d . . .
H11D H 0.4605 0.4683 -0.0210 0.130 Uiso 1 1 calc R . .
H11E H 0.4890 0.5162 0.0921 0.130 Uiso 1 1 calc R . .
H11F H 0.4127 0.4004 0.0658 0.130 Uiso 1 1 calc R . .
C12B C 0.5623(8) 0.2605(6) 0.0084(5) 0.091(2) Uani 1 1 d . . .
H12D H 0.4879 0.2280 0.0137 0.137 Uiso 1 1 calc R . .
H12E H 0.6214 0.2019 0.0324 0.137 Uiso 1 1 calc R . .
H12F H 0.5632 0.2798 -0.0619 0.137 Uiso 1 1 calc R . .
O1W O 0.3091(4) 0.2529(6) 0.1631(4) 0.0845(12) Uani 1 1 d . . .
O2W O 0.5362(3) 0.2377(5) 0.4510(3) 0.0734(10) Uani 1 1 d . . .
O3W O 0.1967(10) 0.4765(12) 0.1017(10) 0.204 Uiso 1 1 d . . .
O4W O 0.1420(10) 0.0791(11) 0.1073(8) 0.193(4) Uiso 1 1 d . . .
Cl1 Cl 0.9739(4) 0.2813(4) -0.0688(2) 0.1630(15) Uani 1 1 d D . .
O1 O 1.0027(13) 0.3417(15) 0.0166(12) 0.231(5) Uiso 1 1 d . . .
O2 O 0.8560(13) 0.2477(15) -0.0847(11) 0.238(6) Uiso 1 1 d . . .
O3 O 1.0407(12) 0.2207(12) -0.1182(12) 0.293(8) Uiso 1 1 d D . .
O4 O 0.9565(16) 0.3985(11) -0.1252(16) 0.326(9) Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1A 1.997(4) . ?
Ni1 N1A 2.020(6) . ?
Ni1 O1W 2.116(5) . ?
Ni1 N1 2.117(4) . ?
Ni1 O2W 2.119(4) . ?
Ni1 N2A 2.129(5) . ?
Ni2 O1A 2.000(3) . ?
Ni2 N1B 1.999(4) . ?
Ni2 O1B 2.005(3) . ?
Ni2 N1 2.145(4) . ?
Ni2 N2B 2.156(4) . ?
Ni2 O2A 2.275(4) . ?
N1A C8A 1.256(12) . ?
N1A C9A 1.458(12) . ?
N2A C10A 1.422(14) . ?
N2A C11A 1.454(13) . ?
N2A C12A 1.485(12) . ?
N1B C8B 1.265(7) . ?
N1B C9B 1.476(8) . ?
N2B C12B 1.449(7) . ?
N2B C10B 1.468(8) . ?
N2B C11B 1.502(8) . ?
O1A C1A 1.317(6) . ?
O2A C2A 1.365(7) . ?
O2A C7A 1.434(7) . ?
O1B C1B 1.300(6) . ?
O2B C2B 1.355(8) . ?
O2B C7B 1.438(8) . ?
N1 N2 1.177(6) . ?
N2 N3 1.1097(10) . ?
C1A C6A 1.390(7) . ?
C1A C2A 1.420(9) . ?
C2A C3A 1.382(8) . ?
C3A C4A 1.437(13) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.311(14) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.425(10) . ?
C5A H5A 0.9300 . ?
C6A C8A 1.430(12) . ?
C7A H7A1 0.9600 . ?
C7A H7A2 0.9600 . ?
C7A H7A3 0.9600 . ?
C8A H8A 0.9300 . ?
C9A C10A 1.575(18) . ?
C9A H9A1 0.9700 . ?
C9A H9A2 0.9700 . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11C 0.9600 . ?
C12A H12A 0.9600 . ?
C12A H12B 0.9600 . ?
C12A H12C 0.9600 . ?
C1B C6B 1.403(8) . ?
C1B C2B 1.447(8) . ?
C2B C3B 1.368(9) . ?
C3B C4B 1.404(12) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.366(10) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.407(8) . ?
C5B H5B 0.9300 . ?
C6B C8B 1.456(9) . ?
C7B H7B1 0.9600 . ?
C7B H7B2 0.9600 . ?
C7B H7B3 0.9600 . ?
C8B H8B 0.9300 . ?
C9B C10B 1.511(10) . ?
C9B H9B1 0.9700 . ?
C9B H9B2 0.9700 . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C11B H11D 0.9600 . ?
C11B H11E 0.9600 . ?
C11B H11F 0.9600 . ?
C12B H12D 0.9600 . ?
C12B H12E 0.9600 . ?
C12B H12F 0.9600 . ?
Cl1 O3 1.3001(10) . ?
Cl1 O1 1.305(15) . ?
Cl1 O2 1.411(15) . ?
Cl1 O4 1.495(15) . ?

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
O1A Ni1 N1A 88.6(2) . . ?
O1A Ni1 O1W 87.64(16) . . ?
N1A Ni1 O1W 94.0(3) . . ?
O1A Ni1 N1 79.14(15) . . ?
N1A Ni1 N1 167.4(2) . . ?
O1W Ni1 N1 88.64(19) . . ?
O1A Ni1 O2W 89.88(15) . . ?
N1A Ni1 O2W 91.6(2) . . ?
O1W Ni1 O2W 173.89(19) . . ?
N1 Ni1 O2W 85.41(18) . . ?
O1A Ni1 N2A 173.3(2) . . ?
N1A Ni1 N2A 84.7(3) . . ?
O1W Ni1 N2A 93.1(2) . . ?
N1 Ni1 N2A 107.5(2) . . ?
O2W Ni1 N2A 90.0(2) . . ?
O1A Ni2 N1B 174.79(18) . . ?
O1A Ni2 O1B 89.52(15) . . ?
N1B Ni2 O1B 89.91(17) . . ?
O1A Ni2 N1 78.38(16) . . ?
N1B Ni2 N1 106.80(18) . . ?
O1B Ni2 N1 90.29(16) . . ?
O1A Ni2 N2B 97.58(15) . . ?
N1B Ni2 N2B 82.43(18) . . ?
O1B Ni2 N2B 170.42(16) . . ?
N1 Ni2 N2B 97.40(18) . . ?
O1A Ni2 O2A 74.91(15) . . ?
N1B Ni2 O2A 99.89(17) . . ?
O1B Ni2 O2A 86.31(15) . . ?
N1 Ni2 O2A 153.10(16) . . ?
N2B Ni2 O2A 89.34(16) . . ?
C8A N1A C9A 119.3(8) . . ?
C8A N1A Ni1 127.2(5) . . ?
C9A N1A Ni1 113.0(8) . . ?
C10A N2A C11A 112.0(9) . . ?
C10A N2A C12A 111.0(8) . . ?
C11A N2A C12A 105.5(8) . . ?
C10A N2A Ni1 102.1(6) . . ?
C11A N2A Ni1 112.6(4) . . ?
C12A N2A Ni1 113.8(5) . . ?
C8B N1B C9B 119.8(5) . . ?
C8B N1B Ni2 127.3(4) . . ?
C9B N1B Ni2 112.7(4) . . ?
C12B N2B C10B 108.2(5) . . ?
C12B N2B C11B 108.4(5) . . ?
C10B N2B C11B 109.9(5) . . ?
C12B N2B Ni2 113.0(3) . . ?
C10B N2B Ni2 105.1(4) . . ?
C11B N2B Ni2 112.2(4) . . ?
C1A O1A Ni1 127.5(3) . . ?
C1A O1A Ni2 119.6(3) . . ?
Ni1 O1A Ni2 104.87(15) . . ?
C2A O2A C7A 117.1(5) . . ?
C2A O2A Ni2 109.9(3) . . ?
C7A O2A Ni2 124.8(4) . . ?
C1B O1B Ni2 127.6(3) . . ?
C2B O2B C7B 117.8(6) . . ?
N2 N1 Ni1 128.7(4) . . ?
N2 N1 Ni2 126.1(4) . . ?
Ni1 N1 Ni2 96.04(17) . . ?
N3 N2 N1 178.4(8) . . ?
O1A C1A C6A 123.4(5) . . ?
O1A C1A C2A 117.4(4) . . ?
C6A C1A C2A 119.2(5) . . ?
O2A C2A C3A 123.6(6) . . ?
O2A C2A C1A 115.2(4) . . ?
C3A C2A C1A 121.2(6) . . ?
C2A C3A C4A 117.8(8) . . ?
C2A C3A H3A 121.1 . . ?
C4A C3A H3A 121.1 . . ?
C5A C4A C3A 121.0(6) . . ?
C5A C4A H4A 119.5 . . ?
C3A C4A H4A 119.5 . . ?
C4A C5A C6A 122.4(7) . . ?
C4A C5A H5A 118.8 . . ?
C6A C5A H5A 118.8 . . ?
C1A C6A C5A 118.2(7) . . ?
C1A C6A C8A 124.1(6) . . ?
C5A C6A C8A 117.6(6) . . ?
O2A C7A H7A1 109.5 . . ?
O2A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
O2A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
N1A C8A C6A 126.2(6) . . ?
N1A C8A H8A 116.9 . . ?
C6A C8A H8A 116.9 . . ?
N1A C9A C10A 105.2(7) . . ?
N1A C9A H9A1 110.7 . . ?
C10A C9A H9A1 110.7 . . ?
N1A C9A H9A2 110.7 . . ?
C10A C9A H9A2 110.7 . . ?
H9A1 C9A H9A2 108.8 . . ?
N2A C10A C9A 114.4(10) . . ?
N2A C10A H10A 108.7 . . ?
C9A C10A H10A 108.7 . . ?
N2A C10A H10B 108.7 . . ?
C9A C10A H10B 108.7 . . ?
H10A C10A H10B 107.6 . . ?
N2A C11A H11A 109.5 . . ?
N2A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
N2A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
N2A C12A H12A 109.5 . . ?
N2A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
N2A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
O1B C1B C6B 125.9(5) . . ?
O1B C1B C2B 117.6(5) . . ?
C6B C1B C2B 116.5(5) . . ?
O2B C2B C3B 126.2(6) . . ?
O2B C2B C1B 113.0(5) . . ?
C3B C2B C1B 120.8(7) . . ?
C2B C3B C4B 121.4(7) . . ?
C2B C3B H3B 119.3 . . ?
C4B C3B H3B 119.3 . . ?
C5B C4B C3B 119.0(6) . . ?
C5B C4B H4B 120.5 . . ?
C3B C4B H4B 120.5 . . ?
C4B C5B C6B 121.2(7) . . ?
C4B C5B H5B 119.4 . . ?
C6B C5B H5B 119.4 . . ?
C1B C6B C5B 121.1(6) . . ?
C1B C6B C8B 121.9(5) . . ?
C5B C6B C8B 116.9(6) . . ?
O2B C7B H7B1 109.5 . . ?
O2B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
O2B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
N1B C8B C6B 127.0(5) . . ?
N1B C8B H8B 116.5 . . ?
C6B C8B H8B 116.5 . . ?
N1B C9B C10B 108.5(5) . . ?
N1B C9B H9B1 110.0 . . ?
C10B C9B H9B1 110.0 . . ?
N1B C9B H9B2 110.0 . . ?
C10B C9B H9B2 110.0 . . ?
H9B1 C9B H9B2 108.4 . . ?
N2B C10B C9B 108.7(5) . . ?
N2B C10B H10C 109.9 . . ?
C9B C10B H10C 109.9 . . ?
N2B C10B H10D 109.9 . . ?
C9B C10B H10D 109.9 . . ?
H10C C10B H10D 108.3 . . ?
N2B C11B H11D 109.5 . . ?
N2B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
N2B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
N2B C12B H12D 109.5 . . ?
N2B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
N2B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
O3 Cl1 O1 128.5(11) . . ?
O3 Cl1 O2 117.2(10) . . ?
O1 Cl1 O2 110.5(9) . . ?
O3 Cl1 O4 103.6(8) . . ?
O1 Cl1 O4 88.7(10) . . ?
O2 Cl1 O4 96.7(11) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.34
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.085
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol, water'
_exptl_crystal_preparation       'Magnetic properties, Luminescent'
