# Electronic Supplementary Material (ESI) for RSC Advances.
# 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. 
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data_complex
_database_code_depnum_ccdc_archive 'CCDC 1417838'
_audit_update_record             
;
2015-11-09 deposited with the CCDC.
2015-11-11 downloaded from the CCDC.
;
_audit_creation_date             2015-07-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2012-9
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C46 H62 N4 Ni4 O18, 2(Br1), 4(C H4 O), 3(O)'
_chemical_formula_sum            'C50 H84 Br2 N4 Ni4 O25'
_chemical_formula_weight         1535.87
_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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7231(14)
_cell_length_b                   11.7791(16)
_cell_length_c                   13.9580(19)
_cell_angle_alpha                109.907(2)
_cell_angle_beta                 93.565(3)
_cell_angle_gamma                107.606(3)
_cell_volume                     1553.0(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.563
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             794
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   0.664
_exptl_transmission_factor_min   0.483
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21101
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.783
_diffrn_reflns_theta_min         1.959
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4388
_reflns_number_total             5331
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR-97/(Altomare, 1997)'
_refine_diff_density_max         1.015
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         5331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0475P)²+3.3701P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1034
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Others
 Sof(Br1B)=1-FVAR(1)
 Sof(Br1A)=FVAR(1)
 Fixed Sof: O13(0.55) O13B(0.25) O13C(0.2) O1WA(0.16667) O1WB(0.16667)
 O1WC(0.16666)
3.a Riding coordinates:
 O9(H9A,H9B), O10(H10), O11(H11), O12(H12A,H12B)
3.b Ternary CH refined with riding coordinates:
 C4(H4)
3.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C12(H12C,H12D), C13(H13A,H13B),
 C14(H14A,H14B), C15(H15A,H15B), C17(H17A,H17B)
3.d Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10A), C11(H11A), C20(H20), C21(H21), C22(H22), C23(H23)
3.e Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
3.f Idealised tetrahedral OH refined as rotating group:
 O7(H7), O8(H8A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.54232(5) 0.46464(4) 0.59141(3) 0.01668(13) Uani 1 1 d . . . . .
Ni2 Ni 0.59102(5) 0.71429(5) 0.83383(4) 0.01793(14) Uani 1 1 d . . . . .
Br1A Br 0.1967(2) -0.04702(10) 0.29816(6) 0.0298(3) Uani 0.852(6) 1 d . . P A
-1
Br1B Br 0.2774(13) -0.0082(7) 0.3110(3) 0.032(2) Uani 0.148(6) 1 d . . P A -2
O1 O 0.5768(3) 0.5405(2) 0.74197(19) 0.0193(6) Uani 1 1 d . . . . .
O2 O 0.4503(3) 0.6354(2) 0.90591(19) 0.0217(6) Uani 1 1 d . . . . .
O3 O 0.3205(3) 0.6272(3) 1.0224(2) 0.0312(7) Uani 1 1 d . . . . .
O4 O 0.4531(2) 0.7182(2) 0.72573(19) 0.0188(6) Uani 1 1 d . . . . .
O5 O 0.5145(2) 0.3871(2) 0.43217(19) 0.0178(6) Uani 1 1 d . . . . .
O7 O 0.7432(3) 0.5484(3) 0.2461(2) 0.0391(8) Uani 1 1 d . . . . .
H7 H 0.6931 0.4891 0.1950 0.059 Uiso 1 1 calc GR . . . .
O8 O 0.7971(3) 0.1121(3) 0.0118(2) 0.0389(8) Uani 1 1 d . . . . .
H8A H 0.8243 0.1504 -0.0262 0.058 Uiso 1 1 calc GR . . . .
O9 O 0.5865(3) 0.8976(3) 0.9164(2) 0.0257(6) Uani 1 1 d . . . . .
H9A H 0.6560 0.9767 0.9437 0.039 Uiso 1 1 d R . . . .
H9B H 0.5296 0.9147 0.8840 0.039 Uiso 1 1 d R . . . .
O10 O 0.7582(3) 0.8021(3) 0.7747(2) 0.0277(6) Uani 1 1 d . . . . .
H10 H 0.7622 0.8705 0.7578 0.042 Uiso 1 1 d R . . . .
O11 O 0.3352(3) 0.3720(2) 0.5804(2) 0.0214(6) Uani 1 1 d . . . . .
H11 H 0.3222 0.4121 0.6458 0.032 Uiso 1 1 d R . . . .
O12 O 0.7373(3) 0.5807(3) 0.5966(2) 0.0220(6) Uani 1 1 d . . . . .
H12A H 0.7361 0.5989 0.5390 0.033 Uiso 1 1 d R . . . .
H12B H 0.7521 0.6623 0.6436 0.033 Uiso 1 1 d R . . . .
N2 N 0.5619(3) 0.3080(3) 0.6190(2) 0.0218(7) Uani 1 1 d . . . . .
N4 N 0.7464(3) 0.7034(3) 0.9241(2) 0.0237(7) Uani 1 1 d . . . . .
C1 C 0.3188(4) 0.2417(4) 0.5712(3) 0.0255(9) Uani 1 1 d . . . . .
H1A H 0.3182 0.1897 0.5001 0.031 Uiso 1 1 calc R . . . .
H1B H 0.2346 0.2038 0.5894 0.031 Uiso 1 1 calc R . . . .
C2 C 0.4318(4) 0.2441(4) 0.6426(3) 0.0270(9) Uani 1 1 d . . . . .
H2A H 0.4277 0.2901 0.7140 0.032 Uiso 1 1 calc R . . . .
H2B H 0.4236 0.1568 0.6343 0.032 Uiso 1 1 calc R . . . .
C3 C 0.6693(4) 0.3701(4) 0.7134(3) 0.0247(9) Uani 1 1 d . . . . .
H3A H 0.7550 0.4009 0.6945 0.030 Uiso 1 1 calc R . . . .
H3B H 0.6718 0.3077 0.7436 0.030 Uiso 1 1 calc R . . . .
C4 C 0.6418(4) 0.4830(4) 0.7927(3) 0.0239(9) Uani 1 1 d . . . . .
H4 H 0.5859 0.4520 0.8378 0.029 Uiso 1 1 calc R . . . .
C5 C 0.4282(4) 0.6743(4) 0.9986(3) 0.0217(9) Uani 1 1 d . . . . .
C6 C 0.5368(4) 0.7824(4) 1.0827(3) 0.0240(9) Uani 1 1 d . . . . .
C7 C 0.6705(4) 0.7910(4) 1.0941(3) 0.0248(9) Uani 1 1 d . . . . .
C8 C 0.7613(5) 0.8926(4) 1.1778(3) 0.0304(10) Uani 1 1 d . . . . .
H8 H 0.8495 0.8972 1.1878 0.036 Uiso 1 1 calc R . . . .
C9 C 0.7226(5) 0.9870(4) 1.2464(3) 0.0351(11) Uani 1 1 d . . . . .
H9 H 0.7851 1.0555 1.3005 0.042 Uiso 1 1 calc R . . . .
C10 C 0.5911(5) 0.9787(4) 1.2338(3) 0.0315(10) Uani 1 1 d . . . . .
H10A H 0.5648 1.0423 1.2789 0.038 Uiso 1 1 calc R . . . .
C11 C 0.4988(4) 0.8761(4) 1.1543(3) 0.0269(9) Uani 1 1 d . . . . .
H11A H 0.4097 0.8691 1.1482 0.032 Uiso 1 1 calc R . . . .
C12 C 0.7179(4) 0.6891(4) 1.0241(3) 0.0295(10) Uani 1 1 d . . . . .
H12C H 0.7983 0.6909 1.0615 0.035 Uiso 1 1 calc R . . . .
H12D H 0.6507 0.6054 1.0083 0.035 Uiso 1 1 calc R . . . .
C13 C 0.8603(4) 0.8225(4) 0.9440(3) 0.0298(10) Uani 1 1 d . . . . .
H13A H 0.9399 0.8165 0.9758 0.036 Uiso 1 1 calc R . . . .
H13B H 0.8431 0.8954 0.9920 0.036 Uiso 1 1 calc R . . . .
C14 C 0.8834(4) 0.8440(5) 0.8440(4) 0.0362(11) Uani 1 1 d . . . . .
H14A H 0.9301 0.9346 0.8600 0.043 Uiso 1 1 calc R . . . .
H14B H 0.9386 0.7965 0.8102 0.043 Uiso 1 1 calc R . . . .
C15 C 0.7728(4) 0.5856(4) 0.8581(3) 0.0276(9) Uani 1 1 d . . . . .
H15A H 0.8136 0.5529 0.9019 0.033 Uiso 1 1 calc R . . . .
H15B H 0.8337 0.6071 0.8133 0.033 Uiso 1 1 calc R . . . .
C16 C 0.4214(4) 0.6726(3) 0.6292(3) 0.0180(8) Uani 1 1 d . . . . .
C17 C 0.5942(4) 0.2099(4) 0.5337(3) 0.0246(9) Uani 1 1 d . . . . .
H17A H 0.5175 0.1643 0.4778 0.030 Uiso 1 1 calc R . . . .
H17B H 0.6103 0.1478 0.5594 0.030 Uiso 1 1 calc R . . . .
C18 C 0.2868(4) 0.7356(4) 0.5094(3) 0.0223(9) Uani 1 1 d . . . . .
C19 C 0.2958(4) 0.6833(4) 0.5851(3) 0.0210(8) Uani 1 1 d . . . . .
C20 C 0.1839(4) 0.6405(4) 0.6267(3) 0.0242(9) Uani 1 1 d . . . . .
H20 H 0.1905 0.6077 0.6779 0.029 Uiso 1 1 calc R . . . .
C21 C 0.0625(4) 0.6468(4) 0.5918(3) 0.0315(10) Uani 1 1 d . . . . .
H21 H -0.0124 0.6160 0.6182 0.038 Uiso 1 1 calc R . . . .
C22 C 0.0536(4) 0.6985(4) 0.5184(3) 0.0334(11) Uani 1 1 d . . . . .
H22 H -0.0272 0.7034 0.4956 0.040 Uiso 1 1 calc R . . . .
C23 C 0.1646(4) 0.7435(4) 0.4782(3) 0.0297(10) Uani 1 1 d . . . . .
H23 H 0.1575 0.7797 0.4293 0.036 Uiso 1 1 calc R . . . .
C24 C 0.8716(5) 0.5876(5) 0.2236(4) 0.0467(13) Uani 1 1 d . . . . .
H24A H 0.9016 0.6785 0.2389 0.070 Uiso 1 1 calc GR . . . .
H24B H 0.8693 0.5424 0.1514 0.070 Uiso 1 1 calc GR . . . .
H24C H 0.9314 0.5688 0.2649 0.070 Uiso 1 1 calc GR . . . .
C25 C 0.7897(5) 0.2009(5) 0.1077(4) 0.0391(11) Uani 1 1 d . . . . .
H25A H 0.7918 0.1653 0.1600 0.059 Uiso 1 1 calc GR . . . .
H25B H 0.7083 0.2181 0.1012 0.059 Uiso 1 1 calc GR . . . .
H25C H 0.8640 0.2795 0.1270 0.059 Uiso 1 1 calc GR . . . .
O13 O 0.8957(6) 0.3026(6) -0.0687(5) 0.0373(14) Uani 0.55 1 d . . P B -1
O13B O 0.9359(12) 0.4236(16) -0.0266(12) 0.049(4) Uani 0.25 1 d . . P C -2
O13C O 0.9195(14) 0.1934(15) -0.1218(11) 0.037(4) Uani 0.2 1 d . . P D -3
O1WA O 0.005(3) -0.005(2) 0.559(3) 0.078(10) Uani 0.1667 1 d . . P E -1
O1WB O 0.056(2) 0.0779(19) 0.3760(17) 0.051(6) Uani 0.1667 1 d . . P F -2
O1WC O -0.006(2) -0.078(4) 0.385(3) 0.077(9) Uani 0.1667 1 d . . P G -3


_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 O1 1.943(2) . ?
Ni1 O5 2.058(2) . ?
Ni1 O5 2.131(2) 2_666 ?
Ni1 O11 2.127(3) . ?
Ni1 O12 2.105(3) . ?
Ni1 N2 2.075(3) . ?
Ni2 O1 1.964(3) . ?
Ni2 O2 2.032(3) . ?
Ni2 O4 2.068(2) . ?
Ni2 O9 2.090(3) . ?
Ni2 O10 2.147(3) . ?
Ni2 N4 2.087(3) . ?
O1 C4 1.413(4) . ?
O2 C5 1.281(5) . ?
O3 C5 1.239(5) . ?
O4 C16 1.248(4) . ?
O5 Ni1 2.131(2) 2_666 ?
O5 C16 1.287(4) 2_666 ?
O7 H7 0.8200 . ?
O7 C24 1.405(6) . ?
O8 H8A 0.8200 . ?
O8 C25 1.415(6) . ?
O9 H9A 0.9342 . ?
O9 H9B 0.8481 . ?
O10 H10 0.9033 . ?
O10 C14 1.447(5) . ?
O11 H11 0.9155 . ?
O11 C1 1.450(5) . ?
O12 H12A 0.8997 . ?
O12 H12B 0.9188 . ?
N2 C2 1.487(5) . ?
N2 C3 1.498(5) . ?
N2 C17 1.493(5) . ?
N4 C12 1.501(5) . ?
N4 C13 1.481(5) . ?
N4 C15 1.502(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.508(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.535(6) . ?
C4 H4 0.9800 . ?
C4 C15 1.527(6) . ?
C5 C6 1.507(6) . ?
C6 C7 1.401(6) . ?
C6 C11 1.398(6) . ?
C7 C8 1.395(6) . ?
C7 C12 1.512(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.388(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.380(7) . ?
C10 H10A 0.9300 . ?
C10 C11 1.378(6) . ?
C11 H11A 0.9300 . ?
C12 H12C 0.9700 . ?
C12 H12D 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.523(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 O5 1.287(4) 2_666 ?
C16 C19 1.504(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.504(6) 2_666 ?
C18 C17 1.504(6) 2_666 ?
C18 C19 1.403(5) . ?
C18 C23 1.396(6) . ?
C19 C20 1.397(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.393(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.369(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.384(7) . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 O5 177.55(11) . . ?
O1 Ni1 O5 96.21(10) . 2_666 ?
O1 Ni1 O11 93.83(11) . . ?
O1 Ni1 O12 87.82(11) . . ?
O1 Ni1 N2 82.12(11) . . ?
O5 Ni1 O5 84.29(10) . 2_666 ?
O5 Ni1 O11 88.61(10) . . ?
O5 Ni1 O12 89.83(10) . . ?
O5 Ni1 N2 97.82(11) . . ?
O11 Ni1 O5 85.11(10) . 2_666 ?
O12 Ni1 O5 84.96(10) . 2_666 ?
O12 Ni1 O11 170.05(10) . . ?
N2 Ni1 O5 169.38(12) . 2_666 ?
N2 Ni1 O11 84.55(12) . . ?
N2 Ni1 O12 105.40(12) . . ?
O1 Ni2 O2 89.28(11) . . ?
O1 Ni2 O4 90.16(10) . . ?
O1 Ni2 O9 172.28(11) . . ?
O1 Ni2 O10 92.23(11) . . ?
O1 Ni2 N4 84.61(12) . . ?
O2 Ni2 O4 93.63(10) . . ?
O2 Ni2 O9 90.89(11) . . ?
O2 Ni2 O10 172.54(11) . . ?
O2 Ni2 N4 93.53(12) . . ?
O4 Ni2 O9 82.12(10) . . ?
O4 Ni2 O10 93.66(11) . . ?
O4 Ni2 N4 171.08(12) . . ?
O9 Ni2 O10 88.60(11) . . ?
N4 Ni2 O9 103.08(12) . . ?
N4 Ni2 O10 79.35(12) . . ?
Ni1 O1 Ni2 129.09(13) . . ?
C4 O1 Ni1 115.7(2) . . ?
C4 O1 Ni2 111.9(2) . . ?
C5 O2 Ni2 132.7(3) . . ?
C16 O4 Ni2 136.2(2) . . ?
Ni1 O5 Ni1 95.71(10) . 2_666 ?
C16 O5 Ni1 131.3(2) 2_666 . ?
C16 O5 Ni1 121.8(2) 2_666 2_666 ?
C24 O7 H7 109.5 . . ?
C25 O8 H8A 109.5 . . ?
Ni2 O9 H9A 129.6 . . ?
Ni2 O9 H9B 111.2 . . ?
H9A O9 H9B 101.6 . . ?
Ni2 O10 H10 120.8 . . ?
C14 O10 Ni2 112.5(2) . . ?
C14 O10 H10 104.0 . . ?
Ni1 O11 H11 102.3 . . ?
C1 O11 Ni1 106.0(2) . . ?
C1 O11 H11 105.3 . . ?
Ni1 O12 H12A 106.9 . . ?
Ni1 O12 H12B 108.2 . . ?
H12A O12 H12B 97.4 . . ?
C2 N2 Ni1 105.5(2) . . ?
C2 N2 C3 111.2(3) . . ?
C2 N2 C17 108.4(3) . . ?
C3 N2 Ni1 102.7(2) . . ?
C17 N2 Ni1 117.4(2) . . ?
C17 N2 C3 111.5(3) . . ?
C12 N4 Ni2 115.7(3) . . ?
C12 N4 C15 107.7(3) . . ?
C13 N4 Ni2 105.6(2) . . ?
C13 N4 C12 110.6(3) . . ?
C13 N4 C15 111.9(3) . . ?
C15 N4 Ni2 105.3(2) . . ?
O11 C1 H1A 109.8 . . ?
O11 C1 H1B 109.8 . . ?
O11 C1 C2 109.3(3) . . ?
H1A C1 H1B 108.3 . . ?
C2 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
N2 C2 C1 110.4(3) . . ?
N2 C2 H2A 109.6 . . ?
N2 C2 H2B 109.6 . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
N2 C3 H3A 109.8 . . ?
N2 C3 H3B 109.8 . . ?
N2 C3 C4 109.5(3) . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
O1 C4 C3 110.6(3) . . ?
O1 C4 H4 109.5 . . ?
O1 C4 C15 107.8(3) . . ?
C3 C4 H4 109.5 . . ?
C15 C4 C3 109.9(3) . . ?
C15 C4 H4 109.5 . . ?
O2 C5 C6 119.0(4) . . ?
O3 C5 O2 122.8(4) . . ?
O3 C5 C6 118.2(3) . . ?
C7 C6 C5 123.7(4) . . ?
C11 C6 C5 117.0(4) . . ?
C11 C6 C7 119.3(4) . . ?
C6 C7 C12 122.5(4) . . ?
C8 C7 C6 118.5(4) . . ?
C8 C7 C12 118.8(4) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.4(4) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(4) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10A 120.1 . . ?
C11 C10 C9 119.8(4) . . ?
C11 C10 H10A 120.1 . . ?
C6 C11 H11A 119.4 . . ?
C10 C11 C6 121.2(4) . . ?
C10 C11 H11A 119.4 . . ?
N4 C12 C7 114.7(3) . . ?
N4 C12 H12C 108.6 . . ?
N4 C12 H12D 108.6 . . ?
C7 C12 H12C 108.6 . . ?
C7 C12 H12D 108.6 . . ?
H12C C12 H12D 107.6 . . ?
N4 C13 H13A 109.4 . . ?
N4 C13 H13B 109.4 . . ?
N4 C13 C14 111.2(3) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
O10 C14 C13 110.7(3) . . ?
O10 C14 H14A 109.5 . . ?
O10 C14 H14B 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
N4 C15 C4 109.3(3) . . ?
N4 C15 H15A 109.8 . . ?
N4 C15 H15B 109.8 . . ?
C4 C15 H15A 109.8 . . ?
C4 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
O4 C16 O5 124.0(3) . 2_666 ?
O4 C16 C19 116.4(3) . . ?
O5 C16 C19 119.6(3) 2_666 . ?
N2 C17 H17A 108.7 . . ?
N2 C17 H17B 108.7 . . ?
N2 C17 C18 114.3(3) . 2_666 ?
H17A C17 H17B 107.6 . . ?
C18 C17 H17A 108.7 2_666 . ?
C18 C17 H17B 108.7 2_666 . ?
C19 C18 C17 122.2(3) . 2_666 ?
C23 C18 C17 119.4(4) . 2_666 ?
C23 C18 C19 118.2(4) . . ?
C18 C19 C16 124.5(4) . . ?
C20 C19 C16 115.6(3) . . ?
C20 C19 C18 119.9(4) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.3(4) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.9(4) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(4) . . ?
C23 C22 H22 119.9 . . ?
C18 C23 H23 119.3 . . ?
C22 C23 C18 121.4(4) . . ?
C22 C23 H23 119.3 . . ?
O7 C24 H24A 109.5 . . ?
O7 C24 H24B 109.5 . . ?
O7 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O8 C25 H25A 109.5 . . ?
O8 C25 H25B 109.5 . . ?
O8 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
O7 H7 O2 0.82 1.86 2.665(4) 167.1 2_666
O8 H8A O13 0.82 2.03 2.801(6) 157.5 .
O8 H8A O13C 0.82 1.84 2.623(14) 158.3 .
O9 H9A O8 0.93 1.75 2.673(4) 168.5 1_566
O10 H10 Br1A 0.90 2.39 3.287(3) 170.9 2_666
O10 H10 Br1B 0.90 2.27 3.154(4) 165.6 2_666
O11 H11 O7 0.92 1.68 2.575(4) 163.8 2_666
O12 H12A O11 0.90 1.97 2.825(4) 158.8 2_666
O12 H12B O10 0.92 1.98 2.862(4) 159.7 .

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex
_database_code_depnum_ccdc_archive 'CCDC 1417839'
_audit_update_record             
;
2015-11-09 deposited with the CCDC.
2015-11-11 downloaded from the CCDC.
;
_audit_creation_date             2015-07-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2012-9
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C46 H62 N4 Ni4 O18, 3.2(C H4 O), 2(Cl O4), 0.8(O)'
_chemical_formula_sum            'C49.2 H76.4 Cl2 N4 Ni4 O30'
_chemical_formula_weight         1509.62
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.6138(3)
_cell_length_b                   17.4519(3)
_cell_length_c                   19.6556(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6042.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.037
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             3160
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   0.674
_exptl_transmission_factor_min   0.545
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.920
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14044
_diffrn_reflns_point_group_measured_fraction_full 0.920
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.198
_diffrn_reflns_theta_min         5.022
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4536
_reflns_number_total             5032
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR-97/(Altomare, 1997)'
_refine_diff_density_max         1.900
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         5032
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0587
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0917P)²+18.7980P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1609
_refine_ls_wR_factor_ref         0.1673
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H18 of O18, H23 of O23, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H1 of O1, H39 of O39, All O(H,H) groups
2. Others
 Fixed Sof: O1(0.6) H1(0.6) C1(0.6) H1A(0.6) H1B(0.6) H1C(0.6) O50B(0.4)
3.a Riding coordinates:
 O1(H1), O18(H18), O23(H23), O36(H36A,H36B), O37(H37A,H37B), O39(H39)
3.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B), C14(H14A,H14B), C16(H16A,H16B), C17(H17A,
 H17B), C19(H19A,H19B), C21(H21A,H21B), C22(H22A,H22B)
3.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C29(H29), C30(H30), C31(H31), C32(H32)
3.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.41696(3) 0.49930(3) 0.47265(3) 0.0192(2) Uani 1 1 d . . . . .
Ni2 Ni 0.28772(4) 0.41820(4) 0.58767(3) 0.0222(2) Uani 1 1 d . . . . .
O1 O 0.3244(4) 0.2436(4) 0.6706(4) 0.0623(19) Uani 0.6 1 d . . P A -1
H1 H 0.3589 0.2585 0.6352 0.093 Uiso 0.6 1 d R . P A -1
O18 O 0.45057(15) 0.39485(15) 0.42494(14) 0.0233(6) Uani 1 1 d . . . . .
H18 H 0.4212 0.3522 0.4425 0.028 Uiso 1 1 d R . . . .
O20 O 0.31797(14) 0.45770(15) 0.49854(14) 0.0222(5) Uani 1 1 d . . . . .
O23 O 0.31247(18) 0.52264(17) 0.63466(15) 0.0320(7) Uani 1 1 d . . . . .
H23 H 0.3376 0.5135 0.6778 0.038 Uiso 1 1 d R . . . .
O25 O 0.20400(16) 0.20268(16) 0.52881(15) 0.0288(6) Uani 1 1 d . . . . .
O26 O 0.25572(16) 0.31672(15) 0.54391(15) 0.0277(6) Uani 1 1 d . . . . .
O34 O 0.52099(14) 0.54329(14) 0.44284(13) 0.0210(5) Uani 1 1 d . . . . .
O35 O 0.60432(15) 0.62610(15) 0.39919(14) 0.0244(6) Uani 1 1 d . . . . .
O36 O 0.39899(15) 0.59631(15) 0.53489(14) 0.0236(6) Uani 1 1 d . . . . .
H36A H 0.4468 0.6206 0.5441 0.035 Uiso 1 1 d R . . . .
H36B H 0.3760 0.5806 0.5769 0.035 Uiso 1 1 d R . . . .
O37 O 0.26658(18) 0.38224(18) 0.68853(15) 0.0349(7) Uani 1 1 d . . . . .
H37A H 0.2849 0.3309 0.6945 0.052 Uiso 1 1 d R . . . .
H37B H 0.2924 0.4158 0.7195 0.052 Uiso 1 1 d R . . . .
N11 N 0.18390(18) 0.47273(18) 0.56725(17) 0.0236(7) Uani 1 1 d . . . . .
N15 N 0.36038(18) 0.51903(18) 0.38149(16) 0.0220(7) Uani 1 1 d . . . . .
C1 C 0.3615(8) 0.2194(7) 0.7208(7) 0.075(4) Uani 0.6 1 d . . P A -1
H1A H 0.4026 0.1879 0.7052 0.113 Uiso 0.6 1 calc GR . P A -1
H1B H 0.3288 0.1898 0.7497 0.113 Uiso 0.6 1 calc GR . P A -1
H1C H 0.3815 0.2621 0.7459 0.113 Uiso 0.6 1 calc GR . P A -1
C4 C 0.1048(2) 0.3587(2) 0.6034(2) 0.0256(8) Uani 1 1 d . . . . .
C5 C 0.0466(2) 0.3722(3) 0.6507(2) 0.0305(9) Uani 1 1 d . . . . .
H5 H 0.0200 0.4182 0.6490 0.037 Uiso 1 1 calc R . . . .
C6 C 0.0281(2) 0.3186(3) 0.6997(2) 0.0334(10) Uani 1 1 d . . . . .
H6 H -0.0099 0.3293 0.7311 0.040 Uiso 1 1 calc R . . . .
C7 C 0.0656(3) 0.2494(3) 0.7022(2) 0.0333(10) Uani 1 1 d . . . . .
H7 H 0.0536 0.2135 0.7354 0.040 Uiso 1 1 calc R . . . .
C8 C 0.1216(2) 0.2340(2) 0.6544(2) 0.0296(9) Uani 1 1 d . . . . .
H8 H 0.1459 0.1867 0.6551 0.036 Uiso 1 1 calc R . . . .
C9 C 0.1423(2) 0.2878(2) 0.6052(2) 0.0256(8) Uani 1 1 d . . . . .
C10 C 0.1210(2) 0.4191(2) 0.5500(2) 0.0256(8) Uani 1 1 d . . . . .
H10A H 0.1332 0.3936 0.5076 0.031 Uiso 1 1 calc R . . . .
H10B H 0.0751 0.4487 0.5427 0.031 Uiso 1 1 calc R . . . .
C12 C 0.1990(2) 0.5223(2) 0.5071(2) 0.0250(8) Uani 1 1 d . . . . .
H12A H 0.2192 0.5712 0.5221 0.030 Uiso 1 1 calc R . . . .
H12B H 0.1520 0.5318 0.4829 0.030 Uiso 1 1 calc R . . . .
C13 C 0.2561(2) 0.4834(2) 0.4595(2) 0.0235(8) Uani 1 1 d . . . . .
C14 C 0.2835(2) 0.5409(2) 0.4053(2) 0.0244(8) Uani 1 1 d . . . . .
H14A H 0.2485 0.5412 0.3672 0.029 Uiso 1 1 calc R . . . .
H14B H 0.2849 0.5920 0.4246 0.029 Uiso 1 1 calc R . . . .
C16 C 0.3598(2) 0.4444(2) 0.3445(2) 0.0275(9) Uani 1 1 d . . . . .
H16A H 0.3500 0.4530 0.2966 0.033 Uiso 1 1 calc R . . . .
H16B H 0.3198 0.4119 0.3624 0.033 Uiso 1 1 calc R . . . .
C17 C 0.4359(2) 0.4054(2) 0.3535(2) 0.0278(9) Uani 1 1 d . . . . .
H17A H 0.4356 0.3561 0.3306 0.033 Uiso 1 1 calc R . . . .
H17B H 0.4756 0.4365 0.3334 0.033 Uiso 1 1 calc R . . . .
C19 C 0.3928(2) 0.5776(2) 0.3351(2) 0.0258(8) Uani 1 1 d . . . . .
H19A H 0.3574 0.5861 0.2981 0.031 Uiso 1 1 calc R . . . .
H19B H 0.4393 0.5574 0.3156 0.031 Uiso 1 1 calc R . . . .
C21 C 0.1668(3) 0.5192(2) 0.6285(2) 0.0316(9) Uani 1 1 d . . . . .
H21A H 0.1532 0.4862 0.6662 0.038 Uiso 1 1 calc R . . . .
H21B H 0.1247 0.5536 0.6195 0.038 Uiso 1 1 calc R . . . .
C22 C 0.2400(3) 0.5662(3) 0.6462(3) 0.0442(12) Uani 1 1 d . . . . .
H22A H 0.2409 0.6124 0.6187 0.053 Uiso 1 1 calc R . . . .
H22B H 0.2376 0.5817 0.6936 0.053 Uiso 1 1 calc R . . . .
C24 C 0.2040(2) 0.2675(2) 0.5557(2) 0.0263(8) Uani 1 1 d . . . . .
C27 C 0.4100(2) 0.6531(2) 0.3681(2) 0.0245(8) Uani 1 1 d . . . . .
C28 C 0.4788(2) 0.6668(2) 0.4023(2) 0.0243(8) Uani 1 1 d . . . . .
C29 C 0.4958(3) 0.7409(2) 0.4254(2) 0.0309(9) Uani 1 1 d . . . . .
H29 H 0.5418 0.7501 0.4472 0.037 Uiso 1 1 calc R . . . .
C30 C 0.4448(3) 0.8003(2) 0.4161(2) 0.0369(10) Uani 1 1 d . . . . .
H30 H 0.4565 0.8492 0.4317 0.044 Uiso 1 1 calc R . . . .
C31 C 0.3764(3) 0.7871(3) 0.3838(3) 0.0391(11) Uani 1 1 d . . . . .
H31 H 0.3417 0.8268 0.3781 0.047 Uiso 1 1 calc R . . . .
C32 C 0.3600(3) 0.7142(3) 0.3597(2) 0.0323(9) Uani 1 1 d . . . . .
H32 H 0.3142 0.7059 0.3372 0.039 Uiso 1 1 calc R . . . .
C33 C 0.5387(2) 0.6075(2) 0.41451(18) 0.0205(8) Uani 1 1 d . . . . .
Cl3 Cl 0.39368(7) 0.51522(7) 0.79943(6) 0.0382(3) Uani 1 1 d . . . . .
O38 O 0.4075(2) 0.5147(2) 0.87206(18) 0.0449(8) Uani 1 1 d . . . . .
O41 O 0.3767(3) 0.4388(3) 0.7796(3) 0.0763(15) Uani 1 1 d . . . . .
O42 O 0.4567(4) 0.5442(4) 0.7681(3) 0.106(2) Uani 1 1 d . . . . .
O43 O 0.3286(3) 0.5636(3) 0.7878(3) 0.0789(16) Uani 1 1 d . . . . .
O39 O 0.6437(2) 0.71449(18) 0.5527(2) 0.0465(9) Uani 1 1 d . . . . .
H39 H 0.6800 0.7115 0.5164 0.070 Uiso 1 1 d R . . . .
C40 C 0.6373(3) 0.7899(3) 0.5736(3) 0.0494(13) Uani 1 1 d . . . . .
H40A H 0.6256 0.8217 0.5352 0.074 Uiso 1 1 calc GR . . . .
H40B H 0.6844 0.8063 0.5934 0.074 Uiso 1 1 calc GR . . . .
H40C H 0.5975 0.7941 0.6068 0.074 Uiso 1 1 calc GR . . . .
O50B O 0.4293(10) 0.1143(10) 0.6787(8) 0.101(5) Uani 0.4 1 d . . P B -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O18 2.134(3) . ?
Ni1 O20 1.956(3) . ?
Ni1 O34 2.071(3) . ?
Ni1 O34 2.123(3) 5_666 ?
Ni1 O36 2.113(3) . ?
Ni1 N15 2.079(3) . ?
Ni2 O20 1.957(3) . ?
Ni2 O23 2.089(3) . ?
Ni2 O26 2.048(3) . ?
Ni2 O35 2.069(3) 5_666 ?
Ni2 O37 2.113(3) . ?
Ni2 N11 2.100(3) . ?
O1 C1 1.257(14) . ?
O18 C17 1.440(5) . ?
O20 C13 1.407(5) . ?
O23 C22 1.503(6) . ?
O25 C24 1.249(5) . ?
O26 C24 1.274(5) . ?
O34 Ni1 2.123(3) 5_666 ?
O34 C33 1.290(5) . ?
O35 Ni2 2.069(3) 5_666 ?
O35 C33 1.238(5) . ?
N11 C10 1.490(5) . ?
N11 C12 1.489(5) . ?
N11 C21 1.482(5) . ?
N15 C14 1.483(5) . ?
N15 C16 1.492(5) . ?
N15 C19 1.484(5) . ?
C4 C5 1.405(6) . ?
C4 C9 1.401(6) . ?
C4 C10 1.513(6) . ?
C5 C6 1.381(6) . ?
C6 C7 1.379(7) . ?
C7 C8 1.388(6) . ?
C8 C9 1.397(6) . ?
C9 C24 1.500(6) . ?
C12 C13 1.532(5) . ?
C13 C14 1.541(5) . ?
C16 C17 1.514(6) . ?
C19 C27 1.499(6) . ?
C21 C22 1.568(7) . ?
C27 C28 1.406(6) . ?
C27 C32 1.393(6) . ?
C28 C29 1.403(6) . ?
C28 C33 1.498(5) . ?
C29 C30 1.385(6) . ?
C30 C31 1.381(8) . ?
C31 C32 1.389(7) . ?
Cl3 O38 1.448(4) . ?
Cl3 O41 1.422(5) . ?
Cl3 O42 1.366(6) . ?
Cl3 O43 1.443(5) . ?
O39 C40 1.384(6) . ?

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
O20 Ni1 O18 92.56(11) . . ?
O20 Ni1 O34 97.20(11) . 5_666 ?
O20 Ni1 O34 178.65(11) . . ?
O20 Ni1 O36 90.76(11) . . ?
O20 Ni1 N15 81.86(12) . . ?
O34 Ni1 O18 84.37(10) 5_666 . ?
O34 Ni1 O18 86.95(10) . . ?
O34 Ni1 O34 84.01(10) . 5_666 ?
O34 Ni1 O36 89.96(10) . . ?
O34 Ni1 N15 96.83(12) . . ?
O36 Ni1 O18 168.73(11) . . ?
O36 Ni1 O34 84.53(11) . 5_666 ?
N15 Ni1 O18 84.02(12) . . ?
N15 Ni1 O34 168.30(12) . 5_666 ?
N15 Ni1 O36 107.13(12) . . ?
O20 Ni2 O23 91.81(12) . . ?
O20 Ni2 O26 90.21(11) . . ?
O20 Ni2 O35 89.61(11) . 5_666 ?
O20 Ni2 O37 173.18(12) . . ?
O20 Ni2 N11 84.63(12) . . ?
O23 Ni2 O37 83.17(12) . . ?
O23 Ni2 N11 82.58(12) . . ?
O26 Ni2 O23 175.96(12) . . ?
O26 Ni2 O35 88.98(11) . 5_666 ?
O26 Ni2 O37 95.09(12) . . ?
O26 Ni2 N11 94.13(12) . . ?
O35 Ni2 O23 94.53(12) 5_666 . ?
O35 Ni2 O37 86.20(12) 5_666 . ?
O35 Ni2 N11 173.45(12) 5_666 . ?
N11 Ni2 O37 99.23(13) . . ?
C17 O18 Ni1 105.7(2) . . ?
Ni1 O20 Ni2 127.34(14) . . ?
C13 O20 Ni1 115.5(2) . . ?
C13 O20 Ni2 112.9(2) . . ?
C22 O23 Ni2 109.4(3) . . ?
C24 O26 Ni2 134.7(3) . . ?
Ni1 O34 Ni1 95.99(10) . 5_666 ?
C33 O34 Ni1 131.2(2) . . ?
C33 O34 Ni1 121.2(2) . 5_666 ?
C33 O35 Ni2 136.9(3) . 5_666 ?
C10 N11 Ni2 114.0(2) . . ?
C12 N11 Ni2 105.0(2) . . ?
C12 N11 C10 108.6(3) . . ?
C21 N11 Ni2 105.6(3) . . ?
C21 N11 C10 112.2(3) . . ?
C21 N11 C12 111.2(3) . . ?
C14 N15 Ni1 102.0(2) . . ?
C14 N15 C16 111.8(3) . . ?
C14 N15 C19 111.7(3) . . ?
C16 N15 Ni1 106.2(2) . . ?
C19 N15 Ni1 117.3(2) . . ?
C19 N15 C16 107.7(3) . . ?
C5 C4 C10 118.6(4) . . ?
C9 C4 C5 118.4(4) . . ?
C9 C4 C10 122.9(4) . . ?
C6 C5 C4 121.4(4) . . ?
C7 C6 C5 120.3(4) . . ?
C6 C7 C8 119.1(4) . . ?
C7 C8 C9 121.6(4) . . ?
C4 C9 C24 122.2(4) . . ?
C8 C9 C4 119.2(4) . . ?
C8 C9 C24 118.6(4) . . ?
N11 C10 C4 114.9(3) . . ?
N11 C12 C13 110.1(3) . . ?
O20 C13 C12 108.4(3) . . ?
O20 C13 C14 110.0(3) . . ?
C12 C13 C14 109.8(3) . . ?
N15 C14 C13 109.7(3) . . ?
N15 C16 C17 109.3(3) . . ?
O18 C17 C16 109.2(3) . . ?
N15 C19 C27 114.7(3) . . ?
N11 C21 C22 107.5(4) . . ?
O23 C22 C21 113.5(4) . . ?
O25 C24 O26 122.2(4) . . ?
O25 C24 C9 119.3(3) . . ?
O26 C24 C9 118.5(3) . . ?
C28 C27 C19 122.1(3) . . ?
C32 C27 C19 119.6(4) . . ?
C32 C27 C28 118.0(4) . . ?
C27 C28 C33 124.5(4) . . ?
C29 C28 C27 119.8(4) . . ?
C29 C28 C33 115.7(4) . . ?
C30 C29 C28 120.6(4) . . ?
C31 C30 C29 120.1(4) . . ?
C30 C31 C32 119.4(4) . . ?
C31 C32 C27 122.0(4) . . ?
O34 C33 C28 120.0(3) . . ?
O35 C33 O34 123.9(3) . . ?
O35 C33 C28 116.0(3) . . ?
O41 Cl3 O38 107.4(3) . . ?
O41 Cl3 O43 109.8(3) . . ?
O42 Cl3 O38 108.1(3) . . ?
O42 Cl3 O41 113.2(4) . . ?
O42 Cl3 O43 111.0(4) . . ?
O43 Cl3 O38 107.1(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O35 0.96 2.22 2.937(8) 130.5 5_666
O18 H18 O39 0.97 1.63 2.568(4) 160.1 5_666
O23 H23 O43 0.97 2.34 3.108(6) 135.7 .
O36 H36A O18 0.96 1.93 2.769(4) 145.2 5_666
O36 H36B O23 0.96 1.89 2.797(4) 156.9 .
O37 H37A O1 0.96 1.74 2.648(7) 156.8 .
O37 H37B O41 0.96 1.94 2.818(6) 151.1 .
O39 H39 O26 0.96 1.71 2.653(4) 166.3 5_666

_olex2_submission_special_instructions 'No special instructions were received'
