# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_18101005_sq
_database_code_depnum_ccdc_archive 'CCDC 1957731'
loop_
_audit_author_name
_audit_author_address
'dinuclear nickel cryptate'
;sun yat sen university
China
;
_audit_update_record             
;
2019-10-06 deposited with the CCDC.	2020-01-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H57 Cl3 N8 Ni2 O12'
_chemical_formula_weight         1029.67

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'
Ni Ni 0.3393 1.1124 '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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   17.0815(7)
_cell_length_b                   15.8476(5)
_cell_length_c                   19.4081(9)
_cell_angle_alpha                90
_cell_angle_beta                 114.942(5)
_cell_angle_gamma                90
_cell_volume                     4763.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8969
_cell_measurement_theta_min      4.0680
_cell_measurement_theta_max      29.4560

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_F_000             2152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.023
_shelx_estimated_absorpt_T_min   0.822
_shelx_estimated_absorpt_T_max   0.822
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32803
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.311
_diffrn_reflns_theta_max         30.338
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12361
_reflns_number_gt                8951
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0454P)²+0.3794P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12361
_refine_ls_number_parameters     611
_refine_ls_number_restraints     199
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1179
_refine_ls_wR_factor_gt          0.1040
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.002
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.15579(2) 0.81371(2) 0.44396(2) 0.01527(9) Uani 1 1 d . . . . .
N1 N 0.34288(13) 1.22098(13) 0.73351(13) 0.0252(5) Uani 1 1 d . . . . .
Cl1 Cl 0.13335(4) 1.17232(4) 0.59964(4) 0.02545(15) Uani 1 1 d . . . . .
O1 O 0.04060(11) 0.89090(11) 0.40614(11) 0.0229(4) Uani 1 1 d D . . . .
H1A H -0.0124(9) 0.8806(16) 0.4003(15) 0.034 Uiso 1 1 d D U . . .
H1B H 0.0572(15) 0.9293(14) 0.4424(12) 0.034 Uiso 1 1 d D U . . .
Ni2 Ni 0.30153(2) 1.11503(2) 0.66344(2) 0.01859(9) Uani 1 1 d . . . . .
N2 N 0.26039(13) 1.07353(13) 0.74737(12) 0.0223(5) Uani 1 1 d . . . . .
H2 H 0.198895 1.088095 0.724740 0.027 Uiso 1 1 calc R U . . .
Cl2 Cl 0.0822(3) 1.4088(3) 0.3796(3) 0.0445(9) Uani 0.626(8) 1 d D U P A 1
O4 O 0.1559(5) 1.4547(5) 0.4252(6) 0.093(3) Uani 0.626(8) 1 d D U P A 1
O5 O 0.0142(3) 1.4622(3) 0.3373(5) 0.087(2) Uani 0.626(8) 1 d D U P A 1
O9 O 0.1020(6) 1.3620(5) 0.3241(5) 0.0630(19) Uani 0.626(8) 1 d D U P A 1
O11 O 0.0556(5) 1.3418(4) 0.4104(5) 0.088(2) Uani 0.626(8) 1 d D U P A 1
Cl2A Cl 0.1009(5) 1.4018(5) 0.4010(5) 0.0462(14) Uani 0.374(8) 1 d D U P A 2
O4A O 0.1838(7) 1.4390(10) 0.4390(9) 0.076(3) Uani 0.374(8) 1 d D U P A 2
O5A O 0.0408(7) 1.4597(5) 0.4032(9) 0.090(3) Uani 0.374(8) 1 d D U P A 2
O9A O 0.1028(14) 1.3848(10) 0.3318(9) 0.086(4) Uani 0.374(8) 1 d D U P A 2
O11A O 0.1014(7) 1.3357(5) 0.4499(6) 0.060(2) Uani 0.374(8) 1 d D U P A 2
O2 O 0.26801(10) 1.01097(10) 0.59978(10) 0.0191(4) Uani 1 1 d . . . . .
O3 O 0.21828(10) 0.90290(10) 0.52177(10) 0.0201(4) Uani 1 1 d . . . . .
N3 N 0.43530(12) 1.08291(13) 0.71133(12) 0.0203(5) Uani 1 1 d . . . . .
H3 H 0.459610 1.108827 0.678823 0.024 Uiso 1 1 calc R U . . .
O7 O 0.12952(10) 1.00657(11) 0.51521(11) 0.0302(5) Uani 1 1 d . . . . .
H7A H 0.132513 1.059924 0.536110 0.045 Uiso 1 1 d R U . . .
N7 N 0.09647(13) 0.74708(12) 0.50763(12) 0.0212(5) Uani 1 1 d . . . . .
H7 H 0.044236 0.780366 0.496797 0.025 Uiso 1 1 calc R U . . .
C9 C 0.20958(14) 0.97207(15) 0.54771(14) 0.0169(5) Uani 1 1 d . . . . .
N9 N 0.10048(13) 0.71517(12) 0.36759(12) 0.0189(4) Uani 1 1 d . . . . .
C12 C 0.19385(16) 0.86325(16) 0.67923(15) 0.0214(5) Uani 1 1 d . . . . .
H12 H 0.249271 0.844307 0.689771 0.026 Uiso 1 1 calc R U . . .
C13 C 0.39685(14) 0.82530(15) 0.57199(14) 0.0183(5) Uani 1 1 d . . . . .
C17 C 0.04056(16) 0.84705(16) 0.61336(15) 0.0225(6) Uani 1 1 d . . . . .
H17 H -0.007383 0.817354 0.579931 0.027 Uiso 1 1 calc R U . . .
C19 C 0.22843(15) 1.01474(15) 0.36714(15) 0.0203(5) Uani 1 1 d . . . . .
C20 C 0.13388(18) 0.73823(17) 0.59172(16) 0.0262(6) Uani 1 1 d . . . . .
H20A H 0.194765 0.724650 0.610574 0.031 Uiso 1 1 calc R U . . .
H20B H 0.105524 0.692087 0.604995 0.031 Uiso 1 1 calc R U . . .
C21 C 0.40276(14) 0.87561(15) 0.63213(14) 0.0193(5) Uani 1 1 d . . . . .
H21 H 0.368990 0.862707 0.657791 0.023 Uiso 1 1 calc R U . . .
C22 C 0.44681(16) 0.84492(16) 0.53365(15) 0.0239(6) Uani 1 1 d . . . . .
H22 H 0.443580 0.811536 0.493126 0.029 Uiso 1 1 calc R U . . .
C23 C 0.12340(16) 0.81789(15) 0.62902(15) 0.0209(5) Uani 1 1 d . . . . .
C24 C 0.28486(15) 1.04839(15) 0.43682(15) 0.0191(5) Uani 1 1 d . . . . .
H24 H 0.327126 1.014227 0.472013 0.023 Uiso 1 1 calc R U . . .
C25 C 0.02947(15) 0.92012(16) 0.64745(15) 0.0220(5) Uani 1 1 d . . . . .
H25 H -0.025923 0.939744 0.636117 0.026 Uiso 1 1 calc R U . . .
C26 C 0.10026(16) 0.96407(15) 0.69824(14) 0.0204(5) Uani 1 1 d . . . . .
H26 H 0.092265 1.012285 0.721835 0.024 Uiso 1 1 calc R U . . .
C27 C 0.18354(15) 0.93629(16) 0.71413(14) 0.0202(5) Uani 1 1 d . . . . .
C28 C 0.27861(15) 1.13269(16) 0.45431(15) 0.0208(5) Uani 1 1 d . . . . .
C29 C 0.26024(16) 0.98371(17) 0.77118(16) 0.0265(6) Uani 1 1 d . . . . .
H29A H 0.258462 0.982223 0.820461 0.032 Uiso 1 1 calc R U . . .
H29B H 0.313096 0.956334 0.775983 0.032 Uiso 1 1 calc R U . . .
C31 C 0.34175(16) 0.74707(16) 0.55348(15) 0.0224(6) Uani 1 1 d . . . . .
H31A H 0.378673 0.698259 0.560746 0.027 Uiso 1 1 calc R U . . .
H31B H 0.315769 0.742507 0.589159 0.027 Uiso 1 1 calc R U . . .
C32 C 0.21391(16) 1.18234(16) 0.40240(17) 0.0260(6) Uani 1 1 d . . . . .
H32 H 0.208565 1.238343 0.414082 0.031 Uiso 1 1 calc R U . . .
C33 C 0.16897(15) 0.65199(15) 0.37677(15) 0.0227(6) Uani 1 1 d . . . . .
H33A H 0.189793 0.661683 0.338025 0.027 Uiso 1 1 calc R U . . .
H33B H 0.144108 0.595847 0.369084 0.027 Uiso 1 1 calc R U . . .
C34 C 0.47387(17) 1.12766(17) 0.78523(16) 0.0281(6) Uani 1 1 d . . . . .
H34A H 0.536130 1.129568 0.803134 0.034 Uiso 1 1 calc R U . . .
H34B H 0.460804 1.097194 0.822454 0.034 Uiso 1 1 calc R U . . .
C35 C 0.15745(16) 1.14962(17) 0.33372(17) 0.0269(6) Uani 1 1 d . . . . .
H35 H 0.114182 1.183499 0.299268 0.032 Uiso 1 1 calc R U . . .
C36 C 0.45773(15) 0.94505(15) 0.65552(15) 0.0201(5) Uani 1 1 d . . . . .
C37 C 0.50754(16) 0.96334(17) 0.61609(16) 0.0263(6) Uani 1 1 d . . . . .
H37 H 0.545088 1.009120 0.630796 0.032 Uiso 1 1 calc R U . . .
C38 C 0.13260(18) 0.81145(16) 0.28321(15) 0.0255(6) Uani 1 1 d . . . . .
H38A H 0.181772 0.778976 0.285509 0.031 Uiso 1 1 calc R U . . .
H38B H 0.107668 0.840517 0.234730 0.031 Uiso 1 1 calc R U . . .
C39 C 0.34376(16) 1.16944(17) 0.52747(16) 0.0265(6) Uani 1 1 d . . . . .
H39A H 0.387753 1.127470 0.553323 0.032 Uiso 1 1 calc R U . . .
H39B H 0.371696 1.217278 0.516028 0.032 Uiso 1 1 calc R U . . .
C40 C 0.46695(17) 0.99382(16) 0.72462(16) 0.0263(6) Uani 1 1 d . . . . .
H40A H 0.436034 0.963930 0.749110 0.032 Uiso 1 1 calc R U . . .
H40B H 0.527517 0.994380 0.759810 0.032 Uiso 1 1 calc R U . . .
C42 C 0.50162(16) 0.91399(17) 0.55527(17) 0.0286(6) Uani 1 1 d . . . . .
H42 H 0.534503 0.927211 0.528860 0.034 Uiso 1 1 calc R U . . .
C43 C 0.16493(16) 1.06598(17) 0.31569(16) 0.0265(6) Uani 1 1 d . . . . .
H43 H 0.127142 1.044339 0.268888 0.032 Uiso 1 1 calc R U . . .
C44 C 0.06588(16) 0.75290(17) 0.29050(15) 0.0247(6) Uani 1 1 d . . . . .
H44A H 0.013709 0.784353 0.281374 0.030 Uiso 1 1 calc R U . . .
H44B H 0.051291 0.708482 0.252727 0.030 Uiso 1 1 calc R U . . .
C46 C 0.23534(16) 0.92409(16) 0.34798(16) 0.0243(6) Uani 1 1 d . . . . .
H46A H 0.237324 0.920972 0.298830 0.029 Uiso 1 1 calc R U . . .
H46B H 0.288594 0.900379 0.385545 0.029 Uiso 1 1 calc R U . . .
C47 C 0.03049(16) 0.67784(16) 0.38399(16) 0.0251(6) Uani 1 1 d . . . . .
H47A H 0.013602 0.623782 0.358555 0.030 Uiso 1 1 calc R U . . .
H47B H -0.019508 0.714695 0.364825 0.030 Uiso 1 1 calc R U . . .
C48 C 0.29889(18) 1.21979(18) 0.78463(17) 0.0316(7) Uani 1 1 d . . . . .
H48A H 0.240365 1.240591 0.757645 0.038 Uiso 1 1 calc R U . . .
H48B H 0.328977 1.256817 0.827531 0.038 Uiso 1 1 calc R U . . .
C49 C 0.29672(18) 1.13141(18) 0.81298(17) 0.0322(7) Uani 1 1 d . . . . .
H49A H 0.354673 1.113655 0.846690 0.039 Uiso 1 1 calc R U . . .
H49B H 0.261464 1.130241 0.841191 0.039 Uiso 1 1 calc R U . . .
C50 C 0.24441(16) 0.65613(15) 0.45426(16) 0.0243(6) Uani 1 1 d . . . . .
H50A H 0.227810 0.631789 0.492003 0.029 Uiso 1 1 calc R U . . .
H50B H 0.292284 0.623586 0.453815 0.029 Uiso 1 1 calc R U . . .
C51 C 0.43868(16) 1.21685(17) 0.77718(17) 0.0287(6) Uani 1 1 d . . . . .
H51A H 0.454348 1.240389 0.827407 0.034 Uiso 1 1 calc R U . . .
H51B H 0.465449 1.251301 0.751758 0.034 Uiso 1 1 calc R U . . .
C52 C 0.06095(18) 0.66611(16) 0.46823(16) 0.0269(6) Uani 1 1 d . . . . .
H52A H 0.013151 0.648158 0.479264 0.032 Uiso 1 1 calc R U . . .
H52B H 0.105165 0.622805 0.486220 0.032 Uiso 1 1 calc R U . . .
C53 C 0.31798(18) 1.29486(16) 0.68271(18) 0.0303(7) Uani 1 1 d . . . . .
H53A H 0.348140 1.344503 0.710500 0.036 Uiso 1 1 calc R U . . .
H53B H 0.256438 1.304775 0.664365 0.036 Uiso 1 1 calc R U . . .
C61 C 0.34042(19) 1.27972(17) 0.61587(18) 0.0315(7) Uani 1 1 d . . . . .
H61A H 0.316904 1.324913 0.579145 0.038 Uiso 1 1 calc R U . . .
H61B H 0.402652 1.279635 0.633352 0.038 Uiso 1 1 calc R U . . .
Cl4 Cl 0.39309(4) 0.75720(4) 0.31637(4) 0.03046(17) Uani 1 1 d . . . . .
N4 N 0.30451(13) 1.19739(12) 0.57911(13) 0.0219(5) Uani 1 1 d . . . . .
H4 H 0.243826 1.208818 0.545762 0.026 Uiso 1 1 calc R U . . .
O6 O 0.34005(12) 0.73499(13) 0.35440(12) 0.0383(5) Uani 1 1 d . . . . .
N6 N 0.16081(13) 0.87360(12) 0.34603(12) 0.0194(4) Uani 1 1 d . . . . .
H6 H 0.113302 0.914401 0.329860 0.023 Uiso 1 1 calc R U . . .
O0AA O 0.45743(13) 0.81746(13) 0.36130(12) 0.0406(5) Uani 1 1 d . . . . .
O8 O 0.43452(15) 0.68249(14) 0.30633(16) 0.0558(7) Uani 1 1 d . . . . .
N8 N 0.27160(12) 0.74463(12) 0.47454(12) 0.0177(4) Uani 1 1 d . . . . .
H8 H 0.297404 0.763300 0.440604 0.021 Uiso 1 1 calc R U . . .
O10 O 0.34137(16) 0.79303(17) 0.24422(14) 0.0649(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O3 2.0144(16) . ?
Ni1 N9 2.085(2) . ?
Ni1 N8 2.1152(19) . ?
Ni1 N6 2.158(2) . ?
Ni1 O1 2.1653(17) . ?
Ni1 N7 2.174(2) . ?
N1 C53 1.473(4) . ?
N1 C48 1.476(3) . ?
N1 C51 1.494(3) . ?
N1 Ni2 2.087(2) . ?
Ni2 O2 1.9943(16) . ?
Ni2 N4 2.111(2) . ?
Ni2 N2 2.132(2) . ?
Ni2 N3 2.1338(19) . ?
N2 C49 1.477(3) . ?
N2 C29 1.497(3) . ?
Cl2 O11 1.386(6) . ?
Cl2 O5 1.391(6) . ?
Cl2 O4 1.399(7) . ?
Cl2 O9 1.461(7) . ?
Cl2A O9A 1.384(11) . ?
Cl2A O5A 1.391(9) . ?
Cl2A O11A 1.411(9) . ?
Cl2A O4A 1.420(10) . ?
O2 C9 1.244(3) . ?
O3 C9 1.241(3) . ?
N3 C34 1.482(3) . ?
N3 C40 1.495(3) . ?
O7 C9 1.356(3) . ?
N7 C52 1.486(3) . ?
N7 C20 1.487(3) . ?
N9 C44 1.483(3) . ?
N9 C47 1.484(3) . ?
N9 C33 1.492(3) . ?
C12 C23 1.387(4) . ?
C12 C27 1.389(4) . ?
C13 C21 1.382(3) . ?
C13 C22 1.383(4) . ?
C13 C31 1.506(3) . ?
C17 C25 1.386(4) . ?
C17 C23 1.395(3) . ?
C19 C43 1.385(4) . ?
C19 C24 1.394(4) . ?
C19 C46 1.501(3) . ?
C20 C23 1.503(4) . ?
C21 C36 1.392(3) . ?
C22 C42 1.386(4) . ?
C24 C28 1.393(3) . ?
C25 C26 1.383(3) . ?
C26 C27 1.394(3) . ?
C27 C29 1.511(3) . ?
C28 C32 1.384(4) . ?
C28 C39 1.504(4) . ?
C31 N8 1.495(3) . ?
C32 C35 1.375(4) . ?
C33 C50 1.514(4) . ?
C34 C51 1.518(4) . ?
C35 C43 1.390(4) . ?
C36 C37 1.394(4) . ?
C36 C40 1.498(4) . ?
C37 C42 1.384(4) . ?
C38 N6 1.481(3) . ?
C38 C44 1.522(4) . ?
C39 N4 1.489(3) . ?
C46 N6 1.490(3) . ?
C47 C52 1.504(4) . ?
C48 C49 1.511(4) . ?
C50 N8 1.478(3) . ?
C53 C61 1.519(4) . ?
C61 N4 1.489(3) . ?
Cl4 O10 1.422(2) . ?
Cl4 O6 1.433(2) . ?
Cl4 O8 1.434(2) . ?
Cl4 O0AA 1.4394(19) . ?

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
O3 Ni1 N9 175.16(7) . . ?
O3 Ni1 N8 90.90(7) . . ?
N9 Ni1 N8 84.35(8) . . ?
O3 Ni1 N6 98.41(7) . . ?
N9 Ni1 N6 82.98(8) . . ?
N8 Ni1 N6 95.45(8) . . ?
O3 Ni1 O1 88.64(7) . . ?
N9 Ni1 O1 96.17(7) . . ?
N8 Ni1 O1 174.98(8) . . ?
N6 Ni1 O1 79.69(7) . . ?
O3 Ni1 N7 98.13(7) . . ?
N9 Ni1 N7 81.96(8) . . ?
N8 Ni1 N7 101.19(8) . . ?
N6 Ni1 N7 156.26(8) . . ?
O1 Ni1 N7 83.82(7) . . ?
C53 N1 C48 112.0(2) . . ?
C53 N1 C51 110.6(2) . . ?
C48 N1 C51 111.4(2) . . ?
C53 N1 Ni2 106.28(17) . . ?
C48 N1 Ni2 107.42(15) . . ?
C51 N1 Ni2 108.85(15) . . ?
O2 Ni2 N1 176.98(8) . . ?
O2 Ni2 N4 97.20(8) . . ?
N1 Ni2 N4 84.01(9) . . ?
O2 Ni2 N2 96.73(8) . . ?
N1 Ni2 N2 83.13(8) . . ?
N4 Ni2 N2 155.06(8) . . ?
O2 Ni2 N3 92.72(7) . . ?
N1 Ni2 N3 84.38(8) . . ?
N4 Ni2 N3 96.53(8) . . ?
N2 Ni2 N3 103.36(8) . . ?
C49 N2 C29 112.3(2) . . ?
C49 N2 Ni2 108.25(16) . . ?
C29 N2 Ni2 124.98(16) . . ?
O11 Cl2 O5 112.1(4) . . ?
O11 Cl2 O4 119.8(6) . . ?
O5 Cl2 O4 111.2(5) . . ?
O11 Cl2 O9 98.5(6) . . ?
O5 Cl2 O9 105.6(5) . . ?
O4 Cl2 O9 107.7(6) . . ?
O9A Cl2A O5A 118.5(11) . . ?
O9A Cl2A O11A 120.9(9) . . ?
O5A Cl2A O11A 105.4(7) . . ?
O9A Cl2A O4A 99.1(11) . . ?
O5A Cl2A O4A 107.3(8) . . ?
O11A Cl2A O4A 103.8(8) . . ?
C9 O2 Ni2 146.69(15) . . ?
C9 O3 Ni1 143.86(16) . . ?
C34 N3 C40 107.7(2) . . ?
C34 N3 Ni2 105.36(15) . . ?
C40 N3 Ni2 122.92(15) . . ?
C52 N7 C20 112.1(2) . . ?
C52 N7 Ni1 108.31(15) . . ?
C20 N7 Ni1 125.60(16) . . ?
O3 C9 O2 125.1(2) . . ?
O3 C9 O7 115.9(2) . . ?
O2 C9 O7 119.0(2) . . ?
C44 N9 C47 111.3(2) . . ?
C44 N9 C33 110.5(2) . . ?
C47 N9 C33 111.7(2) . . ?
C44 N9 Ni1 106.47(15) . . ?
C47 N9 Ni1 108.10(15) . . ?
C33 N9 Ni1 108.67(14) . . ?
C23 C12 C27 121.6(2) . . ?
C21 C13 C22 118.9(2) . . ?
C21 C13 C31 119.5(2) . . ?
C22 C13 C31 121.5(2) . . ?
C25 C17 C23 120.2(2) . . ?
C43 C19 C24 119.1(2) . . ?
C43 C19 C46 120.1(2) . . ?
C24 C19 C46 120.8(2) . . ?
N7 C20 C23 111.5(2) . . ?
C13 C21 C36 122.0(2) . . ?
C13 C22 C42 120.4(3) . . ?
C12 C23 C17 118.8(2) . . ?
C12 C23 C20 122.0(2) . . ?
C17 C23 C20 119.3(2) . . ?
C28 C24 C19 120.7(2) . . ?
C26 C25 C17 120.4(2) . . ?
C25 C26 C27 120.2(2) . . ?
C12 C27 C26 118.9(2) . . ?
C12 C27 C29 121.5(2) . . ?
C26 C27 C29 119.6(2) . . ?
C32 C28 C24 119.2(2) . . ?
C32 C28 C39 120.9(2) . . ?
C24 C28 C39 119.9(2) . . ?
N2 C29 C27 111.1(2) . . ?
N8 C31 C13 114.6(2) . . ?
C35 C32 C28 120.6(2) . . ?
N9 C33 C50 112.7(2) . . ?
N3 C34 C51 110.5(2) . . ?
C32 C35 C43 120.1(2) . . ?
C21 C36 C37 118.0(2) . . ?
C21 C36 C40 120.1(2) . . ?
C37 C36 C40 121.8(2) . . ?
C42 C37 C36 120.6(2) . . ?
N6 C38 C44 109.0(2) . . ?
N4 C39 C28 112.7(2) . . ?
N3 C40 C36 116.1(2) . . ?
C37 C42 C22 120.1(3) . . ?
C19 C43 C35 120.3(3) . . ?
N9 C44 C38 110.1(2) . . ?
N6 C46 C19 111.4(2) . . ?
N9 C47 C52 110.0(2) . . ?
N1 C48 C49 110.8(2) . . ?
N2 C49 C48 109.1(2) . . ?
N8 C50 C33 110.2(2) . . ?
N1 C51 C34 113.0(2) . . ?
N7 C52 C47 109.4(2) . . ?
N1 C53 C61 109.9(2) . . ?
N4 C61 C53 110.3(2) . . ?
O10 Cl4 O6 109.89(15) . . ?
O10 Cl4 O8 109.46(18) . . ?
O6 Cl4 O8 108.82(14) . . ?
O10 Cl4 O0AA 109.28(14) . . ?
O6 Cl4 O0AA 109.75(13) . . ?
O8 Cl4 O0AA 109.61(13) . . ?
C39 N4 C61 111.82(19) . . ?
C39 N4 Ni2 120.20(16) . . ?
C61 N4 Ni2 108.05(17) . . ?
C38 N6 C46 110.9(2) . . ?
C38 N6 Ni1 108.21(15) . . ?
C46 N6 Ni1 124.36(16) . . ?
C50 N8 C31 108.88(19) . . ?
C50 N8 Ni1 105.35(14) . . ?
C31 N8 Ni1 121.64(16) . . ?

_refine_diff_density_max         0.603
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.085



