# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_D847_2
_database_code_depnum_ccdc_archive 'CCDC 1562392'
_audit_update_record             
;
2017-07-15 deposited with the CCDC.
2017-10-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H42 Ca N4 Ni2 O16, 2(C H Cl3), 2(C2 H6 O)'
_chemical_formula_sum            'C44 H56 Ca Cl6 N4 Ni2 O18'
_chemical_formula_weight         1299.12

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'
Ca Ca 0.2262 0.3064 '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'
N N 0.0061 0.0033 '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'
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 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.4086(8)
_cell_length_b                   12.0628(6)
_cell_length_c                   29.5294(9)
_cell_angle_alpha                90
_cell_angle_beta                 100.627(5)
_cell_angle_gamma                90
_cell_volume                     5394.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    3718
_cell_measurement_theta_min      2.11
_cell_measurement_theta_max      25.35

_exptl_crystal_description       block
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_F_000             2680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.164
_shelx_estimated_absorpt_T_min   0.767
_shelx_estimated_absorpt_T_max   0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21343
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_av_R_equivalents  0.0117
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.397
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             10337
_reflns_number_gt                7204
_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.
 
 _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       'SMART (Bruker, 2008)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.03P)²+1.22P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10337
_refine_ls_number_parameters     642
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.0986
_refine_ls_wR_factor_gt          0.0959
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.097
_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_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
C1 C 0.9459(2) 0.3760(3) -0.03499(12) 0.0440(9) Uani 1 1 d . . . . .
H1A H 0.979747 0.343652 -0.055846 0.066 Uiso 1 1 calc R U . . .
H1B H 0.984629 0.415677 -0.011257 0.066 Uiso 1 1 calc R U . . .
H1C H 0.903101 0.426185 -0.051533 0.066 Uiso 1 1 calc R U . . .
C2 C 0.8311(2) 0.2434(3) -0.04393(12) 0.0326(8) Uani 1 1 d . U . . .
C3 C 0.7880(2) 0.1614(3) -0.02126(11) 0.0355(8) Uani 1 1 d . . . . .
C4 C 0.7159(2) 0.1043(3) -0.04718(11) 0.0376(9) Uani 1 1 d . . . . .
C5 C 0.6876(2) 0.1341(3) -0.09464(12) 0.0437(9) Uani 1 1 d . . . . .
H5 H 0.639043 0.099067 -0.112229 0.052 Uiso 1 1 calc R U . . .
C6 C 0.7335(2) 0.2168(3) -0.11463(13) 0.0473(10) Uani 1 1 d . . . . .
H6 H 0.714219 0.238451 -0.145053 0.057 Uiso 1 1 calc R U . . .
C7 C 0.8035(2) 0.2624(3) -0.08976(12) 0.0382(9) Uani 1 1 d . . . . .
H7 H 0.836418 0.310946 -0.104316 0.046 Uiso 1 1 calc R U . . .
C8 C 0.6702(2) 0.0162(3) -0.02881(12) 0.0394(9) Uani 1 1 d . . . . .
H8 H 0.627748 -0.021803 -0.049550 0.047 Uiso 1 1 calc R U . . .
C9 C 0.6489(2) -0.1577(3) 0.06167(12) 0.0422(9) Uani 1 1 d . U . . .
H9A H 0.709295 -0.138807 0.075330 0.051 Uiso 1 1 calc R U . . .
H9B H 0.645448 -0.237688 0.058627 0.051 Uiso 1 1 calc R U . . .
C10 C 0.5897(2) -0.1211(3) 0.09300(12) 0.0439(9) Uani 1 1 d . . . . .
H10A H 0.531130 -0.150153 0.081471 0.053 Uiso 1 1 calc R U . . .
H10B H 0.610317 -0.154036 0.123030 0.053 Uiso 1 1 calc R U . . .
C11 C 0.6706(2) 0.0952(3) 0.15354(11) 0.0393(9) Uani 1 1 d . U . . .
H11 H 0.623710 0.081783 0.168607 0.047 Uiso 1 1 calc R U . . .
C12 C 0.74085(12) 0.17508(18) 0.17650(7) 0.0353(8) Uani 1 1 d G . . . .
C13 C 0.80626(13) 0.21245(19) 0.15351(5) 0.0364(8) Uani 1 1 d G . . . .
C14 C 0.86870(12) 0.28846(19) 0.17456(7) 0.0357(8) Uani 1 1 d G . . . .
C15 C 0.86574(12) 0.32710(18) 0.21859(7) 0.0343(8) Uani 1 1 d G . . . .
C16 C 0.80034(13) 0.28973(19) 0.24158(5) 0.0384(9) Uani 1 1 d G . . . .
C21 C 0.73789(12) 0.21372(19) 0.22054(7) 0.0378(8) Uani 1 1 d G . . . .
C17 C 0.7880(2) 0.3357(3) 0.28437(11) 0.0385(9) Uani 1 1 d . . . . .
H17 H 0.824125 0.394013 0.296862 0.046 Uiso 1 1 calc R U . . .
C18 C 0.7246(2) 0.2975(3) 0.30813(12) 0.0402(9) Uani 1 1 d . . . . .
H18 H 0.717029 0.332020 0.335296 0.048 Uiso 1 1 calc R U . . .
C19 C 0.6728(2) 0.2084(3) 0.29154(12) 0.0434(9) Uani 1 1 d . . . . .
H19 H 0.634712 0.176231 0.308813 0.052 Uiso 1 1 calc R U . . .
C20 C 0.6789(2) 0.1681(3) 0.24850(11) 0.0405(9) Uani 1 1 d . . . . .
H20 H 0.643172 0.108666 0.236904 0.049 Uiso 1 1 calc R U . . .
C22 C 0.9372(2) 0.4006(3) 0.24217(12) 0.0387(9) Uani 1 1 d . . . . .
H22 H 0.941321 0.407969 0.273854 0.046 Uiso 1 1 calc R U . . .
C23 C 1.0670(2) 0.6195(3) 0.25298(12) 0.0436(9) Uani 1 1 d . U . . .
H23A H 1.112845 0.648823 0.276970 0.052 Uiso 1 1 calc R U . . .
H23B H 1.011647 0.652584 0.257151 0.052 Uiso 1 1 calc R U . . .
C24 C 1.0857(2) 0.6571(3) 0.20783(12) 0.0399(9) Uani 1 1 d . . . . .
H24A H 1.035222 0.640045 0.183978 0.048 Uiso 1 1 calc R U . . .
H24B H 1.093337 0.736933 0.208590 0.048 Uiso 1 1 calc R U . . .
C25 C 1.2091(2) 0.4833(3) 0.14953(12) 0.0393(9) Uani 1 1 d . . . . .
H25 H 1.260877 0.523226 0.159224 0.047 Uiso 1 1 calc R U . . .
C26 C 1.2131(2) 0.3973(3) 0.11863(12) 0.0367(8) Uani 1 1 d . . . . .
C27 C 1.2964(2) 0.3688(3) 0.10737(12) 0.0404(8) Uani 1 1 d . U . . .
H27 H 1.346678 0.406591 0.121638 0.049 Uiso 1 1 calc R U . . .
C28 C 1.3046(2) 0.2867(3) 0.07595(12) 0.0427(9) Uani 1 1 d . U . . .
H28 H 1.360225 0.265479 0.071105 0.051 Uiso 1 1 calc R U . . .
C29 C 1.2314(2) 0.2370(3) 0.05219(13) 0.0403(9) Uani 1 1 d . . . . .
H29 H 1.236914 0.188522 0.028401 0.048 Uiso 1 1 calc R U . . .
C30 C 1.1486(2) 0.2565(3) 0.06231(12) 0.0334(9) Uani 1 1 d . . . . .
C31 C 1.1392(2) 0.3372(3) 0.09586(11) 0.0353(8) Uani 1 1 d . . . . .
C32 C 1.0763(2) 0.1237(3) 0.00880(12) 0.0461(10) Uani 1 1 d . . . . .
H32A H 1.090276 0.156299 -0.018648 0.069 Uiso 1 1 calc R U . . .
H32B H 1.020894 0.085482 0.001423 0.069 Uiso 1 1 calc R U . . .
H32C H 1.121875 0.072193 0.021478 0.069 Uiso 1 1 calc R U . . .
C33 C 0.8861(2) 0.5255(3) 0.09160(12) 0.0377(9) Uani 1 1 d . . . . .
C34 C 0.8280(2) 0.6225(3) 0.07608(12) 0.0440(9) Uani 1 1 d . . . . .
H34A H 0.838072 0.679409 0.099179 0.066 Uiso 1 1 calc R U . . .
H34B H 0.767305 0.599707 0.071365 0.066 Uiso 1 1 calc R U . . .
H34C H 0.841269 0.650706 0.047735 0.066 Uiso 1 1 calc R U . . .
C35 C 0.9236(2) -0.0254(3) 0.10406(12) 0.0368(8) Uani 1 1 d . U . . .
C36 C 0.9762(2) -0.1203(3) 0.12648(12) 0.0460(9) Uani 1 1 d . . . . .
H36D H 0.939047 -0.184539 0.125252 0.069 Uiso 1 1 calc R U . . .
H36E H 0.999459 -0.102224 0.158043 0.069 Uiso 1 1 calc R U . . .
H36F H 1.023961 -0.135420 0.110635 0.069 Uiso 1 1 calc R U . . .
C37 C 0.6646(5) 0.3862(7) -0.0013(4) 0.265(6) Uiso 1 1 d D . . . .
H37A H 0.621480 0.381630 0.018755 0.318 Uiso 1 1 calc DR U . . .
H37B H 0.646970 0.336911 -0.027306 0.318 Uiso 1 1 calc R U . . .
C38 C 0.6732(5) 0.5007(7) -0.0169(3) 0.181(3) Uiso 1 1 d D . . . .
H38A H 0.665616 0.551164 0.007211 0.271 Uiso 1 1 calc R U . . .
H38B H 0.628936 0.514789 -0.043687 0.271 Uiso 1 1 calc R U . . .
H38C H 0.730730 0.510917 -0.024377 0.271 Uiso 1 1 calc R U . . .
C39 C 1.1711(5) 0.1104(6) 0.1637(3) 0.264(6) Uiso 1 1 d D . . . .
H39A H 1.171029 0.120844 0.196289 0.317 Uiso 1 1 calc DR U . . .
H39B H 1.215980 0.157812 0.154810 0.317 Uiso 1 1 calc R U . . .
C40 C 1.1870(5) -0.0063(6) 0.1536(3) 0.171(3) Uiso 1 1 d D . . . .
H40A H 1.143310 -0.051961 0.163798 0.256 Uiso 1 1 calc R U . . .
H40B H 1.244704 -0.027758 0.169479 0.256 Uiso 1 1 calc R U . . .
H40C H 1.183511 -0.015536 0.121063 0.256 Uiso 1 1 calc R U . . .
C41 C 0.5550(2) 0.2006(3) 0.02416(13) 0.0514(10) Uani 1 1 d . . . . .
H41D H 0.539214 0.123792 0.019955 0.077 Uiso 1 1 calc R U . . .
H41E H 0.544586 0.237384 -0.005173 0.077 Uiso 1 1 calc DR U . . .
H41F H 0.519789 0.234604 0.043971 0.077 Uiso 1 1 calc R U . . .
C42 C 1.1911(2) 0.2984(3) 0.23462(13) 0.0509(10) Uani 1 1 d . . . . .
H42D H 1.202679 0.374299 0.243481 0.076 Uiso 1 1 calc R U . . .
H42E H 1.239980 0.269135 0.222435 0.076 Uiso 1 1 calc DR U . . .
H42F H 1.183248 0.255849 0.261048 0.076 Uiso 1 1 calc R U . . .
C43 C 0.6141(3) 0.4337(3) 0.11689(13) 0.0552(11) Uani 1 1 d . . . . .
H43 H 0.646097 0.384339 0.099316 0.066 Uiso 1 1 calc R U . . .
C44 C 0.4829(2) 0.5654(3) 0.24844(13) 0.0497(10) Uani 1 1 d . . . . .
H44 H 0.471509 0.615696 0.272738 0.060 Uiso 1 1 calc R U . . .
Ca1 Ca 0.92678(4) 0.24931(5) 0.07350(2) 0.02913(17) Uani 1 1 d . . . . .
Cl1 Cl 0.68758(6) 0.50144(9) 0.15685(3) 0.0590(3) Uani 1 1 d . . . . .
Cl2 Cl 0.55048(7) 0.52513(10) 0.07926(4) 0.0613(3) Uani 1 1 d . . . . .
Cl3 Cl 0.54143(6) 0.35365(9) 0.14372(4) 0.0562(3) Uani 1 1 d . . . . .
Cl4 Cl 0.47163(7) 0.64265(9) 0.19577(3) 0.0577(3) Uani 1 1 d . . . . .
Cl5 Cl 0.39963(7) 0.46527(10) 0.23959(4) 0.0621(3) Uani 1 1 d . . . . .
Cl6 Cl 0.58186(6) 0.51266(9) 0.26448(3) 0.0569(3) Uani 1 1 d . . . . .
N1 N 0.68151(17) -0.0139(2) 0.01163(10) 0.0393(7) Uani 1 1 d . . . . .
N2 N 0.66946(17) 0.0444(2) 0.11542(9) 0.0380(7) Uani 1 1 d . U . . .
N3 N 0.99423(17) 0.4557(2) 0.22430(9) 0.0362(7) Uani 1 1 d . . . . .
N4 N 1.14154(17) 0.5131(2) 0.16600(10) 0.0410(7) Uani 1 1 d . . . . .
Ni1 Ni 0.74540(3) 0.07967(4) 0.06659(2) 0.03529(13) Uani 1 1 d . . . . .
Ni2 Ni 1.02916(3) 0.41904(4) 0.16173(2) 0.03508(13) Uani 1 1 d . . . . .
O1 O 0.90180(14) 0.2906(2) -0.01468(8) 0.0402(6) Uani 1 1 d . U . . .
O2 O 0.81836(14) 0.14268(19) 0.02248(7) 0.0374(6) Uani 1 1 d . . . . .
O3 O 0.62787(14) -0.1086(2) 0.01652(8) 0.0415(6) Uani 1 1 d . U . . .
O4 O 0.58300(13) -0.0065(2) 0.09867(8) 0.0399(6) Uani 1 1 d . . . . .
O5 O 0.80669(13) 0.19220(19) 0.10878(7) 0.0370(6) Uani 1 1 d . . . . .
O6 O 0.93595(13) 0.30541(19) 0.15237(7) 0.0372(6) Uani 1 1 d . . . . .
O7 O 1.06139(14) 0.5027(2) 0.26002(8) 0.0422(6) Uani 1 1 d . U . . .
O8 O 1.16288(14) 0.6066(2) 0.19617(8) 0.0416(6) Uani 1 1 d . . . . .
O9 O 1.05734(13) 0.35478(19) 0.10300(7) 0.0372(6) Uani 1 1 d . . . . .
O10 O 1.07041(14) 0.2087(2) 0.04172(8) 0.0420(6) Uani 1 1 d . . . . .
O11 O 0.94499(14) 0.53731(19) 0.12581(8) 0.0386(6) Uani 1 1 d . . . . .
O12 O 0.87244(14) 0.4356(2) 0.06765(8) 0.0407(6) Uani 1 1 d . . . . .
O13 O 0.96443(14) 0.06221(19) 0.09810(8) 0.0395(6) Uani 1 1 d . U . . .
O14 O 0.84243(14) -0.03672(19) 0.09069(7) 0.0393(6) Uani 1 1 d . . . . .
O15 O 0.64676(14) 0.2096(2) 0.04469(8) 0.0430(6) Uani 1 1 d . . . . .
H15A H 0.684799 0.206238 0.027228 0.052 Uiso 1 1 d R U . . .
O16 O 1.11270(14) 0.2923(2) 0.20023(8) 0.0413(6) Uani 1 1 d . . . . .
H16A H 1.066661 0.285256 0.212021 0.050 Uiso 1 1 d R U . . .
O17 O 0.7388(4) 0.3627(6) 0.0197(2) 0.228(3) Uiso 1 1 d D . . . .
H17C H 0.761271 0.397729 0.044023 0.342 Uiso 1 1 d R U . . .
O18 O 1.0981(5) 0.1308(6) 0.1406(2) 0.226(3) Uiso 1 1 d D . . . .
H18C H 1.052132 0.098019 0.145843 0.339 Uiso 1 1 d R U . . .


_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
C1 O1 1.426(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C7 1.361(5) . ?
C2 O1 1.382(4) . ?
C2 C3 1.425(4) . ?
C3 O2 1.310(4) . ?
C3 C4 1.407(5) . ?
C4 C5 1.435(5) . ?
C4 C8 1.436(5) . ?
C5 C6 1.413(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.309(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 N1 1.229(4) . ?
C8 H8 0.9300 . ?
C9 O3 1.440(4) . ?
C9 C10 1.481(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 O4 1.399(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N2 1.279(4) . ?
C11 C12 1.513(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.3900 . ?
C12 C21 1.3900 . ?
C13 O5 1.345(2) . ?
C13 C14 1.3900 . ?
C14 O6 1.340(2) . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C15 C22 1.483(4) . ?
C16 C21 1.3900 . ?
C16 C17 1.424(3) . ?
C21 C20 1.445(3) . ?
C17 C18 1.383(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.374(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.380(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C22 N3 1.290(4) . ?
C22 H22 0.9300 . ?
C23 O7 1.430(4) . ?
C23 C24 1.486(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 O8 1.434(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 N4 1.280(4) . ?
C25 C26 1.390(5) . ?
C25 H25 0.9300 . ?
C26 C31 1.412(5) . ?
C26 C27 1.427(4) . ?
C27 C28 1.379(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.354(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.382(4) . ?
C29 H29 0.9300 . ?
C30 O10 1.373(4) . ?
C30 C31 1.416(5) . ?
C31 O9 1.333(4) . ?
C32 O10 1.427(4) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 O11 1.235(4) . ?
C33 O12 1.290(4) . ?
C33 C34 1.493(5) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 O14 1.248(4) . ?
C35 O13 1.259(4) . ?
C35 C36 1.485(5) . ?
C36 H36D 0.9600 . ?
C36 H36E 0.9600 . ?
C36 H36F 0.9600 . ?
C37 O17 1.2289(10) . ?
C37 C38 1.4690(10) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 O18 1.2287(10) . ?
C39 C40 1.4691(10) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 O15 1.436(4) . ?
C41 H41D 0.9600 . ?
C41 H41E 0.9600 . ?
C41 H41F 0.9600 . ?
C42 O16 1.429(4) . ?
C42 H42D 0.9600 . ?
C42 H42E 0.9600 . ?
C42 H42F 0.9600 . ?
C43 Cl1 1.688(4) . ?
C43 Cl2 1.736(4) . ?
C43 Cl3 1.773(4) . ?
C43 H43 0.9800 . ?
C44 Cl6 1.639(4) . ?
C44 Cl5 1.747(4) . ?
C44 Cl4 1.794(4) . ?
C44 H44 0.9800 . ?
Ca1 O5 2.386(2) . ?
Ca1 O12 2.393(2) . ?
Ca1 O6 2.404(2) . ?
Ca1 O2 2.405(2) . ?
Ca1 O9 2.404(2) . ?
Ca1 O13 2.409(2) . ?
Ca1 O10 2.605(2) . ?
Ca1 O1 2.609(2) . ?
Ca1 Ni1 3.4395(8) . ?
Ca1 Ni2 3.4572(8) . ?
N1 O3 1.433(3) . ?
N1 Ni1 2.071(3) . ?
N2 O4 1.467(3) . ?
N2 Ni1 2.062(2) . ?
N3 O7 1.450(3) . ?
N3 Ni2 2.066(3) . ?
N4 O8 1.437(3) . ?
N4 Ni2 2.055(3) . ?
Ni1 O5 1.963(2) . ?
Ni1 O2 2.020(2) . ?
Ni1 O14 2.079(2) . ?
Ni1 O15 2.196(2) . ?
Ni1 H15A 2.0381 . ?
Ni2 O6 1.968(2) . ?
Ni2 O9 2.018(2) . ?
Ni2 O11 2.082(2) . ?
Ni2 O16 2.179(2) . ?
O15 H15A 0.8500 . ?
O16 H16A 0.8501 . ?
O17 H17C 0.8499 . ?
O18 H18C 0.8500 . ?

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 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C2 O1 128.1(3) . . ?
C7 C2 C3 119.8(3) . . ?
O1 C2 C3 112.0(3) . . ?
O2 C3 C4 123.7(3) . . ?
O2 C3 C2 118.1(3) . . ?
C4 C3 C2 118.2(3) . . ?
C3 C4 C5 118.5(3) . . ?
C3 C4 C8 123.4(3) . . ?
C5 C4 C8 118.2(3) . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C7 C6 C5 119.1(4) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C6 C7 C2 124.1(4) . . ?
C6 C7 H7 118.0 . . ?
C2 C7 H7 118.0 . . ?
N1 C8 C4 126.4(3) . . ?
N1 C8 H8 116.8 . . ?
C4 C8 H8 116.8 . . ?
O3 C9 C10 113.4(3) . . ?
O3 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
O3 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
O4 C10 C9 115.9(3) . . ?
O4 C10 H10A 108.3 . . ?
C9 C10 H10A 108.3 . . ?
O4 C10 H10B 108.3 . . ?
C9 C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
N2 C11 C12 126.3(3) . . ?
N2 C11 H11 116.8 . . ?
C12 C11 H11 116.8 . . ?
C13 C12 C21 120.0 . . ?
C13 C12 C11 120.72(17) . . ?
C21 C12 C11 119.25(17) . . ?
O5 C13 C12 123.80(16) . . ?
O5 C13 C14 115.51(16) . . ?
C12 C13 C14 120.0 . . ?
O6 C14 C13 114.58(16) . . ?
O6 C14 C15 124.62(16) . . ?
C13 C14 C15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 C22 120.44(17) . . ?
C14 C15 C22 119.35(17) . . ?
C21 C16 C15 120.0 . . ?
C21 C16 C17 117.31(18) . . ?
C15 C16 C17 122.30(18) . . ?
C16 C21 C12 120.0 . . ?
C16 C21 C20 116.89(18) . . ?
C12 C21 C20 122.66(19) . . ?
C18 C17 C16 122.9(3) . . ?
C18 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
C17 C18 C19 119.9(3) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C20 C19 C18 118.0(3) . . ?
C20 C19 H19 121.0 . . ?
C18 C19 H19 121.0 . . ?
C19 C20 C21 123.3(3) . . ?
C19 C20 H20 118.3 . . ?
C21 C20 H20 118.3 . . ?
N3 C22 C15 128.2(3) . . ?
N3 C22 H22 115.9 . . ?
C15 C22 H22 115.9 . . ?
O7 C23 C24 117.3(3) . . ?
O7 C23 H23A 108.0 . . ?
C24 C23 H23A 108.0 . . ?
O7 C23 H23B 108.0 . . ?
C24 C23 H23B 108.0 . . ?
H23A C23 H23B 107.2 . . ?
O8 C24 C23 113.1(3) . . ?
O8 C24 H24A 109.0 . . ?
C23 C24 H24A 109.0 . . ?
O8 C24 H24B 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
N4 C25 C26 126.6(3) . . ?
N4 C25 H25 116.7 . . ?
C26 C25 H25 116.7 . . ?
C25 C26 C31 124.5(3) . . ?
C25 C26 C27 118.9(3) . . ?
C31 C26 C27 116.5(3) . . ?
C28 C27 C26 121.9(3) . . ?
C28 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C29 C28 C27 119.7(3) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 121.8(4) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
O10 C30 C29 127.1(3) . . ?
O10 C30 C31 113.8(3) . . ?
C29 C30 C31 119.1(3) . . ?
O9 C31 C26 123.1(3) . . ?
O9 C31 C30 116.2(3) . . ?
C26 C31 C30 120.6(3) . . ?
O10 C32 H32A 109.5 . . ?
O10 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O10 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O11 C33 O12 124.5(3) . . ?
O11 C33 C34 118.0(3) . . ?
O12 C33 C34 117.5(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O14 C35 O13 123.0(3) . . ?
O14 C35 C36 119.3(3) . . ?
O13 C35 C36 117.7(3) . . ?
C35 C36 H36D 109.5 . . ?
C35 C36 H36E 109.5 . . ?
H36D C36 H36E 109.5 . . ?
C35 C36 H36F 109.5 . . ?
H36D C36 H36F 109.5 . . ?
H36E C36 H36F 109.5 . . ?
O17 C37 C38 104.3(7) . . ?
O17 C37 H37A 110.9 . . ?
C38 C37 H37A 110.9 . . ?
O17 C37 H37B 110.9 . . ?
C38 C37 H37B 110.9 . . ?
H37A C37 H37B 108.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O18 C39 C40 104.4(7) . . ?
O18 C39 H39A 110.9 . . ?
C40 C39 H39A 110.9 . . ?
O18 C39 H39B 110.9 . . ?
C40 C39 H39B 110.9 . . ?
H39A C39 H39B 108.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O15 C41 H41D 109.5 . . ?
O15 C41 H41E 109.5 . . ?
H41D C41 H41E 109.5 . . ?
O15 C41 H41F 109.5 . . ?
H41D C41 H41F 109.5 . . ?
H41E C41 H41F 109.5 . . ?
O16 C42 H42D 109.5 . . ?
O16 C42 H42E 109.5 . . ?
H42D C42 H42E 109.5 . . ?
O16 C42 H42F 109.5 . . ?
H42D C42 H42F 109.5 . . ?
H42E C42 H42F 109.5 . . ?
Cl1 C43 Cl2 111.5(2) . . ?
Cl1 C43 Cl3 110.4(2) . . ?
Cl2 C43 Cl3 107.7(2) . . ?
Cl1 C43 H43 109.1 . . ?
Cl2 C43 H43 109.1 . . ?
Cl3 C43 H43 109.1 . . ?
Cl6 C44 Cl5 113.2(2) . . ?
Cl6 C44 Cl4 112.9(2) . . ?
Cl5 C44 Cl4 106.2(2) . . ?
Cl6 C44 H44 108.2 . . ?
Cl5 C44 H44 108.2 . . ?
Cl4 C44 H44 108.2 . . ?
O5 Ca1 O12 90.77(8) . . ?
O5 Ca1 O6 64.54(7) . . ?
O12 Ca1 O6 76.28(8) . . ?
O5 Ca1 O2 67.31(7) . . ?
O12 Ca1 O2 105.29(8) . . ?
O6 Ca1 O2 131.84(7) . . ?
O5 Ca1 O9 131.22(8) . . ?
O12 Ca1 O9 77.73(8) . . ?
O6 Ca1 O9 66.68(7) . . ?
O2 Ca1 O9 161.47(8) . . ?
O5 Ca1 O13 76.17(8) . . ?
O12 Ca1 O13 164.39(8) . . ?
O6 Ca1 O13 90.21(8) . . ?
O2 Ca1 O13 77.80(8) . . ?
O9 Ca1 O13 104.34(8) . . ?
O5 Ca1 O10 151.85(8) . . ?
O12 Ca1 O10 117.38(8) . . ?
O6 Ca1 O10 119.98(8) . . ?
O2 Ca1 O10 102.24(7) . . ?
O9 Ca1 O10 61.33(7) . . ?
O13 Ca1 O10 76.06(8) . . ?
O5 Ca1 O1 120.48(8) . . ?
O12 Ca1 O1 76.33(8) . . ?
O6 Ca1 O1 152.21(8) . . ?
O2 Ca1 O1 61.28(7) . . ?
O9 Ca1 O1 102.73(7) . . ?
O13 Ca1 O1 117.57(8) . . ?
O10 Ca1 O1 69.83(7) . . ?
O5 Ca1 Ni1 33.61(5) . . ?
O12 Ca1 Ni1 106.54(6) . . ?
O6 Ca1 Ni1 97.29(5) . . ?
O2 Ca1 Ni1 35.10(5) . . ?
O9 Ca1 Ni1 162.35(6) . . ?
O13 Ca1 Ni1 66.94(5) . . ?
O10 Ca1 Ni1 127.00(6) . . ?
O1 Ca1 Ni1 94.91(5) . . ?
O5 Ca1 Ni2 97.16(6) . . ?
O12 Ca1 Ni2 66.62(5) . . ?
O6 Ca1 Ni2 33.51(5) . . ?
O2 Ca1 Ni2 162.99(5) . . ?
O9 Ca1 Ni2 34.75(5) . . ?
O13 Ca1 Ni2 106.05(6) . . ?
O10 Ca1 Ni2 94.75(5) . . ?
O1 Ca1 Ni2 127.01(6) . . ?
Ni1 Ca1 Ni2 130.53(2) . . ?
C8 N1 O3 110.6(3) . . ?
C8 N1 Ni1 124.2(3) . . ?
O3 N1 Ni1 123.7(2) . . ?
C11 N2 O4 111.2(2) . . ?
C11 N2 Ni1 126.8(2) . . ?
O4 N2 Ni1 116.61(18) . . ?
C22 N3 O7 110.7(3) . . ?
C22 N3 Ni2 124.4(2) . . ?
O7 N3 Ni2 117.76(17) . . ?
C25 N4 O8 110.3(3) . . ?
C25 N4 Ni2 123.9(3) . . ?
O8 N4 Ni2 124.42(19) . . ?
O5 Ni1 O2 83.63(9) . . ?
O5 Ni1 N2 88.15(10) . . ?
O2 Ni1 N2 169.72(10) . . ?
O5 Ni1 N1 167.96(11) . . ?
O2 Ni1 N1 86.59(10) . . ?
N2 Ni1 N1 100.74(11) . . ?
O5 Ni1 O14 91.05(9) . . ?
O2 Ni1 O14 91.39(9) . . ?
N2 Ni1 O14 94.94(11) . . ?
N1 Ni1 O14 96.21(10) . . ?
O5 Ni1 O15 85.37(9) . . ?
O2 Ni1 O15 88.79(9) . . ?
N2 Ni1 O15 84.38(10) . . ?
N1 Ni1 O15 87.42(10) . . ?
O14 Ni1 O15 176.37(9) . . ?
O5 Ni1 Ca1 42.29(6) . . ?
O2 Ni1 Ca1 43.23(6) . . ?
N2 Ni1 Ca1 129.88(8) . . ?
N1 Ni1 Ca1 129.38(8) . . ?
O14 Ni1 Ca1 81.74(6) . . ?
O15 Ni1 Ca1 95.95(6) . . ?
O5 Ni1 H15A 87.7 . . ?
O2 Ni1 H15A 66.5 . . ?
N2 Ni1 H15A 107.1 . . ?
N1 Ni1 H15A 81.9 . . ?
O14 Ni1 H15A 157.9 . . ?
O15 Ni1 H15A 22.8 . . ?
Ca1 Ni1 H15A 82.5 . . ?
O6 Ni2 O9 83.04(8) . . ?
O6 Ni2 N3 88.35(10) . . ?
O9 Ni2 N3 169.62(10) . . ?
O6 Ni2 N4 168.08(11) . . ?
O9 Ni2 N4 87.27(10) . . ?
N3 Ni2 N4 100.51(11) . . ?
O6 Ni2 O11 92.06(9) . . ?
O9 Ni2 O11 92.18(9) . . ?
N3 Ni2 O11 93.92(10) . . ?
N4 Ni2 O11 95.25(10) . . ?
O6 Ni2 O16 85.99(9) . . ?
O9 Ni2 O16 88.79(9) . . ?
N3 Ni2 O16 84.83(10) . . ?
N4 Ni2 O16 86.88(10) . . ?
O11 Ni2 O16 177.70(8) . . ?
O6 Ni2 Ca1 42.42(6) . . ?
O9 Ni2 Ca1 42.75(6) . . ?
N3 Ni2 Ca1 130.02(7) . . ?
N4 Ni2 Ca1 129.47(8) . . ?
O11 Ni2 Ca1 82.36(6) . . ?
O16 Ni2 Ca1 96.96(6) . . ?
C2 O1 C1 114.6(3) . . ?
C2 O1 Ca1 119.96(18) . . ?
C1 O1 Ca1 124.30(19) . . ?
C3 O2 Ni1 124.12(19) . . ?
C3 O2 Ca1 127.3(2) . . ?
Ni1 O2 Ca1 101.67(9) . . ?
N1 O3 C9 112.6(2) . . ?
C10 O4 N2 111.8(2) . . ?
C13 O5 Ni1 131.31(17) . . ?
C13 O5 Ca1 121.41(15) . . ?
Ni1 O5 Ca1 104.10(9) . . ?
C14 O6 Ni2 130.38(17) . . ?
C14 O6 Ca1 121.21(15) . . ?
Ni2 O6 Ca1 104.07(9) . . ?
C23 O7 N3 109.5(2) . . ?
C24 O8 N4 112.2(2) . . ?
C31 O9 Ni2 123.81(19) . . ?
C31 O9 Ca1 127.7(2) . . ?
Ni2 O9 Ca1 102.50(8) . . ?
C30 O10 C32 116.2(2) . . ?
C30 O10 Ca1 119.78(19) . . ?
C32 O10 Ca1 123.09(18) . . ?
C33 O11 Ni2 129.2(2) . . ?
C33 O12 Ca1 136.9(2) . . ?
C35 O13 Ca1 136.9(2) . . ?
C35 O14 Ni1 130.6(2) . . ?
C41 O15 Ni1 130.1(2) . . ?
C41 O15 H15A 118.4 . . ?
Ni1 O15 H15A 68.1 . . ?
C42 O16 Ni2 132.4(2) . . ?
C42 O16 H16A 111.9 . . ?
Ni2 O16 H16A 80.0 . . ?
C37 O17 H17C 120.5 . . ?
C39 O18 H18C 121.0 . . ?

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
C7 C2 C3 O2 177.7(3) . . . . ?
O1 C2 C3 O2 0.8(4) . . . . ?
C7 C2 C3 C4 -1.7(5) . . . . ?
O1 C2 C3 C4 -178.5(3) . . . . ?
O2 C3 C4 C5 178.6(3) . . . . ?
C2 C3 C4 C5 -2.1(5) . . . . ?
O2 C3 C4 C8 -2.6(5) . . . . ?
C2 C3 C4 C8 176.7(3) . . . . ?
C3 C4 C5 C6 1.9(5) . . . . ?
C8 C4 C5 C6 -177.0(3) . . . . ?
C4 C5 C6 C7 2.3(6) . . . . ?
C5 C6 C7 C2 -6.6(6) . . . . ?
O1 C2 C7 C6 -177.4(3) . . . . ?
C3 C2 C7 C6 6.3(5) . . . . ?
C3 C4 C8 N1 7.0(6) . . . . ?
C5 C4 C8 N1 -174.2(3) . . . . ?
O3 C9 C10 O4 -54.7(4) . . . . ?
N2 C11 C12 C13 9.4(5) . . . . ?
N2 C11 C12 C21 -172.6(3) . . . . ?
C21 C12 C13 O5 -170.0(2) . . . . ?
C11 C12 C13 O5 8.0(3) . . . . ?
C21 C12 C13 C14 0.0 . . . . ?
C11 C12 C13 C14 178.0(3) . . . . ?
O5 C13 C14 O6 -19.0(2) . . . . ?
C12 C13 C14 O6 170.2(2) . . . . ?
O5 C13 C14 C15 170.8(2) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
O6 C14 C15 C16 -169.2(2) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
O6 C14 C15 C22 5.6(3) . . . . ?
C13 C14 C15 C22 174.8(3) . . . . ?
C14 C15 C16 C21 0.0 . . . . ?
C22 C15 C16 C21 -174.7(3) . . . . ?
C14 C15 C16 C17 -172.6(3) . . . . ?
C22 C15 C16 C17 12.6(3) . . . . ?
C15 C16 C21 C12 0.0 . . . . ?
C17 C16 C21 C12 173.0(3) . . . . ?
C15 C16 C21 C20 172.5(3) . . . . ?
C17 C16 C21 C20 -14.5(3) . . . . ?
C13 C12 C21 C16 0.0 . . . . ?
C11 C12 C21 C16 -178.0(3) . . . . ?
C13 C12 C21 C20 -172.0(3) . . . . ?
C11 C12 C21 C20 9.9(3) . . . . ?
C21 C16 C17 C18 8.8(4) . . . . ?
C15 C16 C17 C18 -178.4(3) . . . . ?
C16 C17 C18 C19 2.8(6) . . . . ?
C17 C18 C19 C20 -7.6(6) . . . . ?
C18 C19 C20 C21 1.1(6) . . . . ?
C16 C21 C20 C19 10.3(4) . . . . ?
C12 C21 C20 C19 -177.4(3) . . . . ?
C16 C15 C22 N3 -168.5(3) . . . . ?
C14 C15 C22 N3 16.8(5) . . . . ?
O7 C23 C24 O8 -53.3(4) . . . . ?
N4 C25 C26 C31 8.3(6) . . . . ?
N4 C25 C26 C27 -173.9(3) . . . . ?
C25 C26 C27 C28 -178.0(3) . . . . ?
C31 C26 C27 C28 -0.1(5) . . . . ?
C26 C27 C28 C29 5.3(6) . . . . ?
C27 C28 C29 C30 -8.0(6) . . . . ?
C28 C29 C30 O10 -177.8(3) . . . . ?
C28 C29 C30 C31 5.3(5) . . . . ?
C25 C26 C31 O9 -2.4(5) . . . . ?
C27 C26 C31 O9 179.9(3) . . . . ?
C25 C26 C31 C30 175.2(3) . . . . ?
C27 C26 C31 C30 -2.5(5) . . . . ?
O10 C30 C31 O9 0.6(4) . . . . ?
C29 C30 C31 O9 177.9(3) . . . . ?
O10 C30 C31 C26 -177.2(3) . . . . ?
C29 C30 C31 C26 0.1(5) . . . . ?
C4 C8 N1 O3 -176.4(3) . . . . ?
C4 C8 N1 Ni1 16.9(5) . . . . ?
C12 C11 N2 O4 -167.5(3) . . . . ?
C12 C11 N2 Ni1 -14.7(5) . . . . ?
C15 C22 N3 O7 -170.6(3) . . . . ?
C15 C22 N3 Ni2 -21.1(5) . . . . ?
C26 C25 N4 O8 -178.9(3) . . . . ?
C26 C25 N4 Ni2 14.2(5) . . . . ?
C7 C2 O1 C1 5.5(5) . . . . ?
C3 C2 O1 C1 -178.0(3) . . . . ?
C7 C2 O1 Ca1 173.9(3) . . . . ?
C3 C2 O1 Ca1 -9.6(3) . . . . ?
C4 C3 O2 Ni1 -25.5(4) . . . . ?
C2 C3 O2 Ni1 155.2(2) . . . . ?
C4 C3 O2 Ca1 -170.9(2) . . . . ?
C2 C3 O2 Ca1 9.8(4) . . . . ?
C8 N1 O3 C9 170.8(3) . . . . ?
Ni1 N1 O3 C9 -22.5(3) . . . . ?
C10 C9 O3 N1 97.2(3) . . . . ?
C9 C10 O4 N2 -57.2(4) . . . . ?
C11 N2 O4 C10 -121.8(3) . . . . ?
Ni1 N2 O4 C10 82.4(3) . . . . ?
C12 C13 O5 Ni1 -19.3(3) . . . . ?
C14 C13 O5 Ni1 170.22(15) . . . . ?
C12 C13 O5 Ca1 -175.81(12) . . . . ?
C14 C13 O5 Ca1 13.7(2) . . . . ?
C13 C14 O6 Ni2 168.99(15) . . . . ?
C15 C14 O6 Ni2 -21.3(3) . . . . ?
C13 C14 O6 Ca1 16.3(2) . . . . ?
C15 C14 O6 Ca1 -173.99(12) . . . . ?
C24 C23 O7 N3 -57.0(3) . . . . ?
C22 N3 O7 C23 -125.6(3) . . . . ?
Ni2 N3 O7 C23 82.6(3) . . . . ?
C23 C24 O8 N4 97.4(3) . . . . ?
C25 N4 O8 C24 167.9(3) . . . . ?
Ni2 N4 O8 C24 -25.3(4) . . . . ?
C26 C31 O9 Ni2 -25.4(4) . . . . ?
C30 C31 O9 Ni2 156.9(2) . . . . ?
C26 C31 O9 Ca1 -173.3(2) . . . . ?
C30 C31 O9 Ca1 9.0(4) . . . . ?
C29 C30 O10 C32 5.2(5) . . . . ?
C31 C30 O10 C32 -177.8(3) . . . . ?
C29 C30 O10 Ca1 174.5(3) . . . . ?
C31 C30 O10 Ca1 -8.4(4) . . . . ?
O12 C33 O11 Ni2 -8.9(5) . . . . ?
C34 C33 O11 Ni2 172.7(2) . . . . ?
O11 C33 O12 Ca1 7.8(5) . . . . ?
C34 C33 O12 Ca1 -173.8(2) . . . . ?
O14 C35 O13 Ca1 10.8(5) . . . . ?
C36 C35 O13 Ca1 -171.6(2) . . . . ?
O13 C35 O14 Ni1 -11.9(5) . . . . ?
C36 C35 O14 Ni1 170.5(2) . . . . ?

_refine_diff_density_max         2.325
_refine_diff_density_min         -1.348
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_d846
_database_code_depnum_ccdc_archive 'CCDC 1562393'
_audit_update_record             
;
2017-07-15 deposited with the CCDC.
2017-10-10 downloaded from the CCDC.
;
_audit_creation_date             2016-05-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H42 N4 Ni2 O16 Sr, 2(C H2 Cl2), 2(C H4 O)'
_chemical_formula_sum            'C42 H54 Cl4 N4 Ni2 O18 Sr'
_chemical_formula_weight         1249.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C27 H15 O6 Cu'
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'
Cl Cl 0.1484 0.1585 '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'
Ni Ni 0.3393 1.1124 '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'
Sr Sr -1.5307 3.2498 '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           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'

_cell_length_a                   23.6620(5)
_cell_length_b                   17.8187(5)
_cell_length_c                   12.4666(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5256.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3354
_cell_measurement_temperature    154.89(10)
_cell_measurement_theta_max      24.1120
_cell_measurement_theta_min      3.8620
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.996
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16016
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.019
_diffrn_reflns_theta_min         3.296
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      154.89(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   37.00   91.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854  178.0000   30.0000 54

#__ type_ start__ end____ width___ exp.time_
  2 omega   33.00   66.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854   57.0000    0.0000 33

#__ type_ start__ end____ width___ exp.time_
  3 omega  -45.00   46.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854  -38.0000   60.0000 91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0028601000
_diffrn_orient_matrix_UB_12      -0.0133971000
_diffrn_orient_matrix_UB_13      0.0532983000
_diffrn_orient_matrix_UB_21      0.0190681000
_diffrn_orient_matrix_UB_22      -0.0280003000
_diffrn_orient_matrix_UB_23      -0.0180613000
_diffrn_orient_matrix_UB_31      0.0229535000
_diffrn_orient_matrix_UB_32      0.0249215000
_diffrn_orient_matrix_UB_33      0.0083683000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3648
_reflns_number_total             5173
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5173
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0479
_refine_ls_restrained_S_all      1.016
_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)+(0.0308P)²+5.6412P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.1022
_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
2. Restrained distances
 O8-H8
 0.85 with sigma of 0.01
 C19-H8
 1.868573 with sigma of 0.02
 Ni1-H8
 2.685949 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C21(H21A,H21B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C4(H4), C8(H8A), C11(H11), C14(H14), C15(H15)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
3.d Idealised tetrahedral OH refined as rotating group:
 O9(H9)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Sr1 Sr 0.5000 0.13886(3) 0.7500 0.03173(14) Uani 1 2 d S T P . .
Ni1 Ni 0.40476(2) 0.22714(3) 0.57165(4) 0.03223(14) Uani 1 1 d D . . . .
O2 O 0.41429(10) 0.12336(14) 0.6325(2) 0.0349(6) Uani 1 1 d . . . . .
O1 O 0.43151(11) 0.02171(15) 0.7789(2) 0.0433(7) Uani 1 1 d . . . . .
O3 O 0.32046(12) 0.21691(18) 0.3812(2) 0.0540(8) Uani 1 1 d . . . . .
O4 O 0.34332(11) 0.36054(17) 0.4809(2) 0.0505(8) Uani 1 1 d . . . . .
O5 O 0.45870(11) 0.26020(14) 0.6840(2) 0.0365(6) Uani 1 1 d . . . . .
O6 O 0.46882(11) 0.20991(16) 0.4621(2) 0.0403(7) Uani 1 1 d . . . . .
O7 O 0.53720(11) 0.15859(17) 0.5623(2) 0.0453(7) Uani 1 1 d . . . . .
O8 O 0.33943(11) 0.24424(17) 0.6913(2) 0.0468(8) Uani 1 1 d D . . . .
H8 H 0.3445(10) 0.222(2) 0.7515(15) 0.070 Uiso 1 1 d DR . . . .
N1 N 0.34298(13) 0.1818(2) 0.4738(2) 0.0391(8) Uani 1 1 d . . . . .
N2 N 0.39398(14) 0.3381(2) 0.5360(3) 0.0414(9) Uani 1 1 d . . . . .
C2 C 0.37341(16) 0.0745(2) 0.6466(3) 0.0330(9) Uani 1 1 d . . . . .
C7 C 0.32284(16) 0.0739(2) 0.5871(3) 0.0409(10) Uani 1 1 d . . . . .
C6 C 0.28108(18) 0.0199(3) 0.6091(4) 0.0573(13) Uani 1 1 d . . . . .
H6 H 0.2475 0.0203 0.5705 0.069 Uiso 1 1 calc R . . . .
C5 C 0.2893(2) -0.0331(3) 0.6865(4) 0.0628(14) Uani 1 1 d . . . . .
H5 H 0.2613 -0.0683 0.7005 0.075 Uiso 1 1 calc R . . . .
C4 C 0.33931(19) -0.0347(2) 0.7441(4) 0.0530(12) Uani 1 1 d . . . . .
H4 H 0.3451 -0.0716 0.7958 0.064 Uiso 1 1 calc R . . . .
C3 C 0.38015(16) 0.0179(2) 0.7252(3) 0.0384(10) Uani 1 1 d . . . . .
C1 C 0.4388(2) -0.0255(3) 0.8703(4) 0.0651(14) Uani 1 1 d . . . . .
H1A H 0.4758 -0.0178 0.8999 0.098 Uiso 1 1 calc GR . . . .
H1B H 0.4347 -0.0770 0.8493 0.098 Uiso 1 1 calc GR . . . .
H1C H 0.4108 -0.0134 0.9233 0.098 Uiso 1 1 calc GR . . . .
C8 C 0.31235(17) 0.1253(3) 0.4998(3) 0.0440(11) Uani 1 1 d . . . . .
H8A H 0.2803 0.1165 0.4585 0.053 Uiso 1 1 calc R . . . .
C9 C 0.35975(19) 0.2691(3) 0.3359(3) 0.0555(13) Uani 1 1 d . . . . .
H9A H 0.3582 0.2656 0.2583 0.067 Uiso 1 1 calc R . . . .
H9B H 0.3977 0.2555 0.3583 0.067 Uiso 1 1 calc R . . . .
C10 C 0.3484(2) 0.3489(3) 0.3685(4) 0.0577(13) Uani 1 1 d . . . . .
H10A H 0.3787 0.3803 0.3417 0.069 Uiso 1 1 calc R . . . .
H10B H 0.3137 0.3653 0.3343 0.069 Uiso 1 1 calc R . . . .
C11 C 0.41469(17) 0.3947(2) 0.5858(3) 0.0440(11) Uani 1 1 d . . . . .
H11 H 0.3990 0.4413 0.5704 0.053 Uiso 1 1 calc R . . . .
C12 C 0.46028(16) 0.3932(2) 0.6639(3) 0.0381(10) Uani 1 1 d . . . . .
C13 C 0.48228(17) 0.4640(2) 0.7043(4) 0.0491(12) Uani 1 1 d . . . . .
C14 C 0.4682(2) 0.5336(3) 0.6583(5) 0.0754(17) Uani 1 1 d . . . . .
H14 H 0.4470 0.5346 0.5955 0.090 Uiso 1 1 calc R . . . .
C15 C 0.4849(2) 0.6002(3) 0.7038(6) 0.094(2) Uani 1 1 d . . . . .
H15 H 0.4755 0.6454 0.6712 0.113 Uiso 1 1 calc R . . . .
C16 C 0.47802(15) 0.3259(2) 0.7082(3) 0.0325(9) Uani 1 1 d . . . . .
C17 C 0.51741(16) 0.1824(2) 0.4756(3) 0.0344(9) Uani 1 1 d . . . . .
C18 C 0.55489(18) 0.1779(3) 0.3782(3) 0.0582(13) Uani 1 1 d . . . . .
H18A H 0.5622 0.1262 0.3613 0.087 Uiso 1 1 calc GR . . . .
H18B H 0.5900 0.2030 0.3926 0.087 Uiso 1 1 calc GR . . . .
H18C H 0.5364 0.2015 0.3185 0.087 Uiso 1 1 calc GR . . . .
C19 C 0.28179(18) 0.2620(3) 0.6821(4) 0.0688(15) Uani 1 1 d D . . . .
H19A H 0.2762 0.2943 0.6214 0.103 Uiso 1 1 calc GR . . . .
H19B H 0.2694 0.2872 0.7460 0.103 Uiso 1 1 calc GR . . . .
H19C H 0.2603 0.2168 0.6726 0.103 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.34435(11) 0.44454(12) 0.85665(19) 0.1521(9) Uani 1 1 d . . . . .
Cl2 Cl 0.35065(8) 0.35004(14) 1.03930(16) 0.1305(8) Uani 1 1 d . . . . .
C21 C 0.3776(3) 0.3692(4) 0.9125(5) 0.098(2) Uani 1 1 d . . . . .
H21A H 0.4178 0.3794 0.9179 0.118 Uiso 1 1 calc R . . . .
H21B H 0.3726 0.3257 0.8667 0.118 Uiso 1 1 calc R . . . .
O9 O 0.35496(13) 0.1792(2) 0.8810(3) 0.0706(10) Uani 1 1 d . . . . .
H9 H 0.3863 0.1707 0.9062 0.106 Uiso 1 1 calc GR . . . .
C20 C 0.3146(2) 0.1374(4) 0.9358(5) 0.092(2) Uani 1 1 d . . . . .
H20A H 0.2960 0.1041 0.8867 0.138 Uiso 1 1 calc GR . . . .
H20B H 0.2874 0.1706 0.9674 0.138 Uiso 1 1 calc GR . . . .
H20C H 0.3327 0.1087 0.9911 0.138 Uiso 1 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
Sr1 Ni1 3.5351(5) . ?
Sr1 Ni1 3.5351(5) 4_656 ?
Sr1 O2 2.517(2) 4_656 ?
Sr1 O2 2.517(2) . ?
Sr1 O1 2.667(3) 4_656 ?
Sr1 O1 2.667(3) . ?
Sr1 O5 2.511(2) . ?
Sr1 O5 2.511(2) 4_656 ?
Sr1 O7 2.525(3) . ?
Sr1 O7 2.525(3) 4_656 ?
Sr1 C16 3.414(4) . ?
Sr1 C16 3.414(4) 4_656 ?
Ni1 O2 2.011(3) . ?
Ni1 O5 1.984(2) . ?
Ni1 O6 2.063(3) . ?
Ni1 O8 2.169(3) . ?
Ni1 N1 2.068(3) . ?
Ni1 N2 2.042(3) . ?
O2 C2 1.313(4) . ?
O1 C3 1.389(4) . ?
O1 C1 1.427(5) . ?
O3 N1 1.417(4) . ?
O3 C9 1.431(5) . ?
O4 N2 1.438(4) . ?
O4 C10 1.422(5) . ?
O5 C16 1.293(4) . ?
O6 C17 1.261(4) . ?
O7 C17 1.252(4) . ?
O8 H8 0.854(9) . ?
O8 C19 1.405(5) . ?
N1 C8 1.283(5) . ?
N2 C11 1.282(5) . ?
C2 C7 1.408(5) . ?
C2 C3 1.416(5) . ?
C7 C6 1.407(6) . ?
C7 C8 1.443(6) . ?
C6 H6 0.9300 . ?
C6 C5 1.364(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.384(6) . ?
C4 H4 0.9300 . ?
C4 C3 1.367(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.503(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11 0.9300 . ?
C11 C12 1.453(5) . ?
C12 C13 1.454(5) . ?
C12 C16 1.385(5) . ?
C13 C13 1.414(8) 4_656 ?
C13 C14 1.408(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.373(7) . ?
C15 C15 1.354(11) 4_656 ?
C15 H15 0.9300 . ?
C16 C16 1.472(7) 4_656 ?
C17 C18 1.506(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
Cl1 C21 1.705(7) . ?
Cl2 C21 1.739(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
O9 H9 0.8200 . ?
O9 C20 1.390(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 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
Ni1 Sr1 Ni1 127.15(2) 4_656 . ?
O2 Sr1 Ni1 33.81(6) . . ?
O2 Sr1 Ni1 33.81(6) 4_656 4_656 ?
O2 Sr1 Ni1 158.21(6) 4_656 . ?
O2 Sr1 Ni1 158.21(6) . 4_656 ?
O2 Sr1 O2 167.40(12) 4_656 . ?
O2 Sr1 O1 108.97(8) 4_656 . ?
O2 Sr1 O1 60.20(8) . . ?
O2 Sr1 O1 108.97(8) . 4_656 ?
O2 Sr1 O1 60.20(8) 4_656 4_656 ?
O2 Sr1 O7 105.89(8) 4_656 . ?
O2 Sr1 O7 105.89(8) . 4_656 ?
O2 Sr1 O7 75.92(8) . . ?
O2 Sr1 O7 75.92(8) 4_656 4_656 ?
O2 Sr1 C16 84.01(9) . . ?
O2 Sr1 C16 108.59(8) . 4_656 ?
O2 Sr1 C16 84.01(9) 4_656 4_656 ?
O2 Sr1 C16 108.59(9) 4_656 . ?
O1 Sr1 Ni1 92.62(6) . . ?
O1 Sr1 Ni1 92.63(6) 4_656 4_656 ?
O1 Sr1 Ni1 130.60(6) . 4_656 ?
O1 Sr1 Ni1 130.60(6) 4_656 . ?
O1 Sr1 O1 76.99(12) 4_656 . ?
O1 Sr1 C16 133.81(8) 4_656 4_656 ?
O1 Sr1 C16 146.75(9) 4_656 . ?
O1 Sr1 C16 146.75(9) . 4_656 ?
O1 Sr1 C16 133.81(8) . . ?
O5 Sr1 Ni1 94.08(6) . 4_656 ?
O5 Sr1 Ni1 33.14(6) . . ?
O5 Sr1 Ni1 94.08(6) 4_656 . ?
O5 Sr1 Ni1 33.14(6) 4_656 4_656 ?
O5 Sr1 O2 126.78(8) . 4_656 ?
O5 Sr1 O2 126.78(8) 4_656 . ?
O5 Sr1 O2 65.81(8) . . ?
O5 Sr1 O2 65.81(8) 4_656 4_656 ?
O5 Sr1 O1 118.79(8) 4_656 4_656 ?
O5 Sr1 O1 150.00(8) 4_656 . ?
O5 Sr1 O1 150.00(8) . 4_656 ?
O5 Sr1 O1 118.79(8) . . ?
O5 Sr1 O5 61.16(11) 4_656 . ?
O5 Sr1 O7 92.76(9) . 4_656 ?
O5 Sr1 O7 73.26(9) 4_656 4_656 ?
O5 Sr1 O7 92.77(9) 4_656 . ?
O5 Sr1 O7 73.26(9) . . ?
O5 Sr1 C16 43.00(9) 4_656 . ?
O5 Sr1 C16 18.20(8) . . ?
O5 Sr1 C16 18.20(8) 4_656 4_656 ?
O5 Sr1 C16 43.00(9) . 4_656 ?
O7 Sr1 Ni1 65.00(6) . . ?
O7 Sr1 Ni1 107.38(6) . 4_656 ?
O7 Sr1 Ni1 107.38(6) 4_656 . ?
O7 Sr1 Ni1 65.00(6) 4_656 4_656 ?
O7 Sr1 O1 116.48(9) 4_656 4_656 ?
O7 Sr1 O1 116.48(9) . . ?
O7 Sr1 O1 76.83(9) 4_656 . ?
O7 Sr1 O1 76.83(9) . 4_656 ?
O7 Sr1 O7 163.99(14) . 4_656 ?
O7 Sr1 C16 87.27(9) . 4_656 ?
O7 Sr1 C16 77.04(9) . . ?
O7 Sr1 C16 87.26(9) 4_656 . ?
O7 Sr1 C16 77.04(9) 4_656 4_656 ?
C16 Sr1 Ni1 51.13(6) . . ?
C16 Sr1 Ni1 51.13(6) 4_656 4_656 ?
C16 Sr1 Ni1 76.03(6) . 4_656 ?
C16 Sr1 Ni1 76.03(6) 4_656 . ?
C16 Sr1 C16 24.90(12) . 4_656 ?
O2 Ni1 Sr1 44.13(7) . . ?
O2 Ni1 O6 91.73(10) . . ?
O2 Ni1 O8 87.13(10) . . ?
O2 Ni1 N1 86.72(12) . . ?
O2 Ni1 N2 170.41(12) . . ?
O5 Ni1 Sr1 43.79(7) . . ?
O5 Ni1 O2 86.26(10) . . ?
O5 Ni1 O6 92.21(10) . . ?
O5 Ni1 O8 86.08(11) . . ?
O5 Ni1 N1 170.72(12) . . ?
O5 Ni1 N2 86.94(12) . . ?
O6 Ni1 Sr1 83.20(7) . . ?
O6 Ni1 O8 178.00(10) . . ?
O6 Ni1 N1 94.07(12) . . ?
O8 Ni1 Sr1 94.84(7) . . ?
N1 Ni1 Sr1 130.39(10) . . ?
N1 Ni1 O8 87.51(12) . . ?
N2 Ni1 Sr1 130.33(10) . . ?
N2 Ni1 O6 95.27(12) . . ?
N2 Ni1 O8 85.68(12) . . ?
N2 Ni1 N1 99.27(14) . . ?
Ni1 O2 Sr1 102.06(10) . . ?
C2 O2 Sr1 126.1(2) . . ?
C2 O2 Ni1 125.3(2) . . ?
C3 O1 Sr1 120.3(2) . . ?
C3 O1 C1 117.5(3) . . ?
C1 O1 Sr1 119.7(2) . . ?
N1 O3 C9 111.3(3) . . ?
C10 O4 N2 111.1(3) . . ?
Ni1 O5 Sr1 103.06(10) . . ?
C16 O5 Sr1 124.4(2) . . ?
C16 O5 Ni1 131.4(2) . . ?
C17 O6 Ni1 129.8(2) . . ?
C17 O7 Sr1 135.8(2) . . ?
Ni1 O8 H8 116.1(14) . . ?
C19 O8 Ni1 131.9(3) . . ?
C19 O8 H8 108.2(14) . . ?
O3 N1 Ni1 125.1(3) . . ?
C8 N1 Ni1 123.8(3) . . ?
C8 N1 O3 109.9(3) . . ?
O4 N2 Ni1 118.5(2) . . ?
C11 N2 Ni1 127.5(3) . . ?
C11 N2 O4 109.3(3) . . ?
O2 C2 C7 124.1(4) . . ?
O2 C2 C3 118.8(3) . . ?
C7 C2 C3 117.1(4) . . ?
C2 C7 C8 122.6(4) . . ?
C6 C7 C2 119.9(4) . . ?
C6 C7 C8 117.4(4) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 C7 120.8(4) . . ?
C5 C6 H6 119.6 . . ?
C6 C5 H5 119.9 . . ?
C6 C5 C4 120.2(4) . . ?
C4 C5 H5 119.9 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.0(4) . . ?
C3 C4 H4 120.0 . . ?
O1 C3 C2 113.4(3) . . ?
C4 C3 O1 124.7(4) . . ?
C4 C3 C2 121.9(4) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C8 C7 126.3(4) . . ?
N1 C8 H8A 116.9 . . ?
C7 C8 H8A 116.9 . . ?
O3 C9 H9A 109.0 . . ?
O3 C9 H9B 109.0 . . ?
O3 C9 C10 113.1(4) . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
O4 C10 C9 114.8(4) . . ?
O4 C10 H10A 108.6 . . ?
O4 C10 H10B 108.6 . . ?
C9 C10 H10A 108.6 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.5 . . ?
N2 C11 H11 116.8 . . ?
N2 C11 C12 126.4(4) . . ?
C12 C11 H11 116.8 . . ?
C11 C12 C13 118.8(4) . . ?
C16 C12 C11 120.5(4) . . ?
C16 C12 C13 120.2(4) . . ?
C13 C13 C12 119.4(2) 4_656 . ?
C14 C13 C12 122.6(4) . . ?
C14 C13 C13 117.9(3) . 4_656 ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.7(5) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 H15 119.9 . . ?
C15 C15 C14 120.2(3) 4_656 . ?
C15 C15 H15 119.9 4_656 . ?
O5 C16 Sr1 37.35(16) . . ?
O5 C16 C12 125.7(3) . . ?
O5 C16 C16 114.5(2) . 4_656 ?
C12 C16 Sr1 162.2(3) . . ?
C12 C16 C16 119.8(2) . 4_656 ?
C16 C16 Sr1 77.55(6) 4_656 . ?
O6 C17 C18 116.8(4) . . ?
O7 C17 O6 126.0(3) . . ?
O7 C17 C18 117.3(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O8 C19 H19A 109.5 . . ?
O8 C19 H19B 109.5 . . ?
O8 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Cl1 C21 Cl2 110.9(4) . . ?
Cl1 C21 H21A 109.5 . . ?
Cl1 C21 H21B 109.5 . . ?
Cl2 C21 H21A 109.5 . . ?
Cl2 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C20 O9 H9 109.5 . . ?
O9 C20 H20A 109.5 . . ?
O9 C20 H20B 109.5 . . ?
O9 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

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
Sr1 O2 C2 C7 171.6(3) . . . . ?
Sr1 O2 C2 C3 -9.2(5) . . . . ?
Sr1 O1 C3 C2 8.6(4) . . . . ?
Sr1 O1 C3 C4 -171.7(3) . . . . ?
Sr1 O5 C16 C12 172.3(3) . . . . ?
Sr1 O5 C16 C16 -8.6(5) . . . 4_656 ?
Sr1 O7 C17 O6 5.4(7) . . . . ?
Sr1 O7 C17 C18 -174.6(3) . . . . ?
Ni1 O2 C2 C7 25.4(5) . . . . ?
Ni1 O2 C2 C3 -155.4(3) . . . . ?
Ni1 O5 C16 Sr1 -165.9(4) . . . . ?
Ni1 O5 C16 C12 6.4(6) . . . . ?
Ni1 O5 C16 C16 -174.6(3) . . . 4_656 ?
Ni1 O6 C17 O7 0.3(6) . . . . ?
Ni1 O6 C17 C18 -179.6(3) . . . . ?
Ni1 N1 C8 C7 -14.6(6) . . . . ?
Ni1 N2 C11 C12 14.7(6) . . . . ?
O2 C2 C7 C6 -179.1(4) . . . . ?
O2 C2 C7 C8 3.5(6) . . . . ?
O2 C2 C3 O1 -0.3(5) . . . . ?
O2 C2 C3 C4 180.0(4) . . . . ?
O3 N1 C8 C7 177.5(4) . . . . ?
O3 C9 C10 O4 52.2(5) . . . . ?
O4 N2 C11 C12 169.7(4) . . . . ?
N1 O3 C9 C10 -98.2(4) . . . . ?
N2 O4 C10 C9 59.1(5) . . . . ?
N2 C11 C12 C13 173.8(4) . . . . ?
N2 C11 C12 C16 -13.6(6) . . . . ?
C2 C7 C6 C5 -1.2(7) . . . . ?
C2 C7 C8 N1 -8.8(6) . . . . ?
C7 C2 C3 O1 178.9(3) . . . . ?
C7 C2 C3 C4 -0.8(6) . . . . ?
C7 C6 C5 C4 -0.4(7) . . . . ?
C6 C7 C8 N1 173.7(4) . . . . ?
C6 C5 C4 C3 1.3(7) . . . . ?
C5 C4 C3 O1 179.6(4) . . . . ?
C5 C4 C3 C2 -0.8(7) . . . . ?
C3 C2 C7 C6 1.7(6) . . . . ?
C3 C2 C7 C8 -175.7(4) . . . . ?
C1 O1 C3 C2 170.7(3) . . . . ?
C1 O1 C3 C4 -9.6(6) . . . . ?
C8 C7 C6 C5 176.4(4) . . . . ?
C9 O3 N1 Ni1 25.3(4) . . . . ?
C9 O3 N1 C8 -167.0(3) . . . . ?
C10 O4 N2 Ni1 -82.4(4) . . . . ?
C10 O4 N2 C11 120.1(4) . . . . ?
C11 C12 C13 C13 166.7(5) . . . 4_656 ?
C11 C12 C13 C14 -11.0(7) . . . . ?
C11 C12 C16 Sr1 17.9(11) . . . . ?
C11 C12 C16 O5 2.5(6) . . . . ?
C11 C12 C16 C16 -176.5(4) . . . 4_656 ?
C12 C13 C14 C15 173.5(5) . . . . ?
C13 C12 C16 Sr1 -169.5(7) . . . . ?
C13 C12 C16 O5 175.1(4) . . . . ?
C13 C12 C16 C16 -3.9(7) . . . 4_656 ?
C13 C13 C14 C15 -4.3(9) 4_656 . . . ?
C13 C14 C15 C15 -0.9(12) . . . 4_656 ?
C16 C12 C13 C13 -6.0(8) . . . 4_656 ?
C16 C12 C13 C14 176.3(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2015-11-23
_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_d848
_database_code_depnum_ccdc_archive 'CCDC 1562394'
_audit_update_record             
;
2017-07-15 deposited with the CCDC.
2017-10-10 downloaded from the CCDC.
;
_audit_creation_date             2017-06-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H44 Ba N4 Ni2 O17, C H4 O'
_chemical_formula_sum            'C39 H48 Ba N4 Ni2 O18'
_chemical_formula_weight         1115.57
_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'
Ba Ba -0.3244 2.2819 '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'
Ni Ni 0.3393 1.1124 '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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.8005(3)
_cell_length_b                   15.7041(3)
_cell_length_c                   18.2762(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.551(2)
_cell_angle_gamma                90
_cell_volume                     4520.62(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6818
_cell_measurement_temperature    294.06(10)
_cell_measurement_theta_max      27.2180
_cell_measurement_theta_min      3.5100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.764
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17095
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.425
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.06(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -47.00   92.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854    0.0000   30.0000 139

#__ type_ start__ end____ width___ exp.time_
  2 omega  -18.00   12.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1479  -99.0000  120.0000 30

#__ type_ start__ end____ width___ exp.time_
  3 omega   57.00   97.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854  178.0000   90.0000 40

#__ type_ start__ end____ width___ exp.time_
  4 omega   62.00   91.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854  178.0000 -180.0000 29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0411214000
_diffrn_orient_matrix_UB_12      0.0080326000
_diffrn_orient_matrix_UB_13      0.0115312000
_diffrn_orient_matrix_UB_21      0.0016539000
_diffrn_orient_matrix_UB_22      0.0421816000
_diffrn_orient_matrix_UB_23      -0.0135633000
_diffrn_orient_matrix_UB_31      -0.0183354000
_diffrn_orient_matrix_UB_32      -0.0139347000
_diffrn_orient_matrix_UB_33      -0.0346236000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6205
_reflns_number_total             7925
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.229
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         7925
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0287P)²+3.8410P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0874
_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. Restrained distances
 O12-H12
 0.87 with sigma of 0.01
 O0AA-H0AD
 0.87 with sigma of 0.01
 C59-H12
 1.884291 with sigma of 0.02
 Ni3-H12
 2.727723 with sigma of 0.02
 C64-H0AD
 1.905039 with sigma of 0.02
 Ni2-H0AD
 2.653174 with sigma of 0.02
 C64-O22 \\sim O22-C0AA
 with sigma of 0.001
3. Rigid bond restraints
 O22, C64, C0AA, O0AA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O22 \\sim C64 \\sim C0AA \\sim O0AA: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C0AA) = Uanis(C64)
Uanis(O22) = Uanis(O0AA)
5. Others
 Sof(O22)=Sof(H22)=Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=1-FVAR(1)
 Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=Sof(O0AA)=Sof(H0AD)=FVAR(1)
6.a Rotating group:
 O5(H5A,H5B)
6.b Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C50(H50A,H50B), C52(H52A,H52B), C57(H57A,H57B)
6.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C27(H27), C31(H31), C32(H32), C41(H41), C44(H44), C47(H47),
 C49(H49), C51(H51), C54(H54), C55(H55), C56(H56), C61(H61), C63(H63)
6.d Tetrahedral OH refined with riding coordinates:
 O22(H22)
6.e Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C58(H58A,H58B,
 H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C64(H64A,H64B,H64C),
 C0AA(H0AA,H0AB,H0AC)
6.f Idealised tetrahedral OH refined as rotating group:
 O30(H30)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Ba1 Ba 0.40412(2) 0.47859(2) 0.35342(2) 0.03544(9) Uani 1 1 d . . . . .
Ni2 Ni 0.29890(3) 0.63326(3) 0.47298(3) 0.03246(13) Uani 1 1 d D . . . .
Ni3 Ni 0.51757(3) 0.55236(3) 0.19767(3) 0.03284(13) Uani 1 1 d D . . . .
O4 O 0.26688(17) 0.80726(19) 0.53059(14) 0.0413(7) Uani 1 1 d . . . . .
O5 O 0.40438(17) 0.5959(2) 0.54121(15) 0.0441(7) Uani 1 1 d . . . . .
H5A H 0.4531 0.6058 0.5203 0.066 Uiso 1 1 d GR . . . .
H5B H 0.4024 0.5399 0.5512 0.066 Uiso 1 1 d GR . . . .
O6 O 0.64487(19) 0.5416(2) 0.08275(16) 0.0490(8) Uani 1 1 d . . . . .
O7 O 0.20943(19) 0.6636(2) 0.61708(15) 0.0507(8) Uani 1 1 d . . . . .
O8 O 0.37504(17) 0.64174(18) 0.39049(14) 0.0374(7) Uani 1 1 d . . . . .
O9 O 0.45650(16) 0.61072(17) 0.27566(13) 0.0327(6) Uani 1 1 d . . . . .
O10 O 0.55465(19) 0.69742(19) 0.08729(13) 0.0448(8) Uani 1 1 d . . . . .
O11 O 0.42994(18) 0.3845(2) 0.48262(14) 0.0460(8) Uani 1 1 d . . . . .
O12 O 0.62874(18) 0.5738(2) 0.27119(14) 0.0443(8) Uani 1 1 d D . . . .
H12 H 0.6187(13) 0.580(3) 0.3178(7) 0.066 Uiso 1 1 d DR . . . .
O13 O 0.50546(18) 0.43665(18) 0.24713(15) 0.0407(7) Uani 1 1 d . . . . .
N14 N 0.2199(2) 0.6093(2) 0.55617(17) 0.0384(8) Uani 1 1 d . . . . .
O15 O 0.42192(19) 0.4377(2) 0.59415(15) 0.0479(8) Uani 1 1 d . . . . .
O16 O 0.40355(18) 0.5349(2) 0.13679(14) 0.0455(8) Uani 1 1 d . . . . .
O17 O 0.45564(19) 0.30586(19) 0.32345(15) 0.0461(7) Uani 1 1 d . . . . .
N18 N 0.3261(2) 0.7581(2) 0.49255(17) 0.0340(8) Uani 1 1 d . . . . .
O19 O 0.25220(19) 0.3796(2) 0.35188(17) 0.0498(8) Uani 1 1 d . . . . .
O20 O 0.27689(17) 0.51252(18) 0.43897(15) 0.0390(7) Uani 1 1 d . . . . .
C21 C 0.5083(3) 0.2887(3) 0.2688(2) 0.0371(10) Uani 1 1 d . . . . .
O22 O 0.191(4) 0.667(4) 0.400(2) 0.0569(14) Uani 0.322(17) 1 d D U P A 2
H22 H 0.1777 0.6495 0.4415 0.085 Uiso 0.322(17) 1 calc R . P A 2
O23 O 0.31229(19) 0.5029(2) 0.22018(16) 0.0538(9) Uani 1 1 d . . . . .
C24 C 0.4220(2) 0.7031(3) 0.3699(2) 0.0306(9) Uani 1 1 d . . . . .
N25 N 0.5903(2) 0.4915(2) 0.12553(18) 0.0407(9) Uani 1 1 d . . . . .
C26 C 0.3730(3) 0.8080(3) 0.4574(2) 0.0356(10) Uani 1 1 d . . . . .
H26 H 0.3706 0.8670 0.4687 0.043 Uiso 1 1 calc R . . . .
C27 C 0.5358(3) 0.2088(3) 0.2528(2) 0.0467(12) Uani 1 1 d . . . . .
H27 H 0.5189 0.1614 0.2805 0.056 Uiso 1 1 calc R . . . .
C28 C 0.5128(2) 0.7508(3) 0.2730(2) 0.0311(9) Uani 1 1 d . . . . .
C29 C 0.4293(3) 0.7831(3) 0.4023(2) 0.0342(9) Uani 1 1 d . . . . .
O30 O 0.1737(2) 0.5816(3) 0.2706(2) 0.0761(12) Uani 1 1 d . . . . .
H30 H 0.2168 0.5600 0.2538 0.114 Uiso 1 1 calc GR . . . .
C31 C 0.6117(3) 0.2634(3) 0.1558(2) 0.0488(12) Uani 1 1 d . . . . .
H31 H 0.6474 0.2544 0.1171 0.059 Uiso 1 1 calc R . . . .
C32 C 0.5886(3) 0.1963(3) 0.1959(2) 0.0516(12) Uani 1 1 d . . . . .
H32 H 0.6082 0.1408 0.1854 0.062 Uiso 1 1 calc R . . . .
C33 C 0.4885(3) 0.8457(3) 0.3782(2) 0.0393(10) Uani 1 1 d . . . . .
C34 C 0.5299(3) 0.8301(3) 0.3127(2) 0.0355(10) Uani 1 1 d . . . . .
N35 N 0.5338(2) 0.6763(2) 0.15942(16) 0.0342(8) Uani 1 1 d . . . . .
C36 C 0.5839(3) 0.3470(3) 0.1702(2) 0.0405(10) Uani 1 1 d . . . . .
C37 C 0.4670(2) 0.6858(3) 0.30341(19) 0.0301(9) Uani 1 1 d . . . . .
C38 C 0.4013(3) 0.3833(3) 0.5447(2) 0.0413(11) Uani 1 1 d . . . . .
C39 C 0.1540(3) 0.4805(3) 0.5040(2) 0.0411(11) Uani 1 1 d . . . . .
C40 C 0.3308(3) 0.5240(3) 0.1570(2) 0.0475(12) Uani 1 1 d . . . . .
C41 C 0.1642(3) 0.5503(3) 0.5548(2) 0.0422(11) Uani 1 1 d . . . . .
H41 H 0.1250 0.5528 0.5915 0.051 Uiso 1 1 calc R . . . .
C42 C 0.4318(4) 0.2367(3) 0.3674(3) 0.0627(14) Uani 1 1 d . . . . .
H42A H 0.4828 0.2106 0.3919 0.094 Uiso 1 1 calc GR . . . .
H42B H 0.4011 0.1942 0.3362 0.094 Uiso 1 1 calc GR . . . .
H42C H 0.3952 0.2574 0.4043 0.094 Uiso 1 1 calc GR . . . .
C43 C 0.2849(3) 0.7109(3) 0.6376(2) 0.0439(11) Uani 1 1 d . . . . .
H43A H 0.3340 0.6814 0.6187 0.053 Uiso 1 1 calc R . . . .
H43B H 0.2939 0.7125 0.6918 0.053 Uiso 1 1 calc R . . . .
C44 C 0.5383(2) 0.7436(3) 0.1989(2) 0.0341(9) Uani 1 1 d . . . . .
H44 H 0.5602 0.7934 0.1777 0.041 Uiso 1 1 calc R . . . .
C45 C 0.1952(3) 0.3908(3) 0.4050(2) 0.0400(10) Uani 1 1 d . . . . .
C46 C 0.1064(4) 0.5225(4) 0.2645(3) 0.0839(19) Uani 1 1 d . . . . .
H46A H 0.0792 0.5237 0.2145 0.126 Uiso 1 1 calc GR . . . .
H46B H 0.0647 0.5375 0.2993 0.126 Uiso 1 1 calc GR . . . .
H46C H 0.1285 0.4653 0.2756 0.126 Uiso 1 1 calc GR . . . .
C47 C 0.0856(3) 0.4250(4) 0.5118(3) 0.0584(14) Uani 1 1 d . . . . .
H47 H 0.0477 0.4364 0.5484 0.070 Uiso 1 1 calc R . . . .
C48 C 0.2581(3) 0.5384(5) 0.0992(3) 0.089(2) Uani 1 1 d . . . . .
H48A H 0.2807 0.5468 0.0513 0.133 Uiso 1 1 calc GR . . . .
H48B H 0.2260 0.5890 0.1118 0.133 Uiso 1 1 calc GR . . . .
H48C H 0.2205 0.4887 0.0970 0.133 Uiso 1 1 calc GR . . . .
C49 C 0.6146(3) 0.4144(3) 0.1263(2) 0.0438(11) Uani 1 1 d . . . . .
H49 H 0.6573 0.3999 0.0947 0.053 Uiso 1 1 calc R . . . .
C50 C 0.5269(3) 0.6332(3) 0.0354(2) 0.0438(11) Uani 1 1 d . . . . .
H50A H 0.5027 0.6605 -0.0104 0.053 Uiso 1 1 calc R . . . .
H50B H 0.4817 0.5987 0.0555 0.053 Uiso 1 1 calc R . . . .
C51 C 0.0725(3) 0.3553(4) 0.4681(3) 0.0670(16) Uani 1 1 d . . . . .
H51 H 0.0258 0.3184 0.4743 0.080 Uiso 1 1 calc R . . . .
C52 C 0.5990(3) 0.5767(3) 0.0188(2) 0.0508(12) Uani 1 1 d . . . . .
H52A H 0.5765 0.5293 -0.0128 0.061 Uiso 1 1 calc R . . . .
H52B H 0.6389 0.6096 -0.0093 0.061 Uiso 1 1 calc R . . . .
C53 C 0.2112(2) 0.4650(3) 0.4494(2) 0.0361(10) Uani 1 1 d . . . . .
C54 C 0.6074(4) 0.9624(4) 0.3314(3) 0.0763(19) Uani 1 1 d . . . . .
H54 H 0.6471 1.0024 0.3154 0.092 Uiso 1 1 calc R . . . .
C55 C 0.5892(3) 0.8895(3) 0.2923(3) 0.0555(13) Uani 1 1 d . . . . .
H55 H 0.6181 0.8789 0.2495 0.067 Uiso 1 1 calc R . . . .
C56 C 0.1279(3) 0.3384(3) 0.4143(3) 0.0553(13) Uani 1 1 d . . . . .
H56 H 0.1189 0.2897 0.3838 0.066 Uiso 1 1 calc R . . . .
C57 C 0.2811(3) 0.7999(3) 0.6089(2) 0.0439(11) Uani 1 1 d . . . . .
H57A H 0.2351 0.8305 0.6316 0.053 Uiso 1 1 calc R . . . .
H57B H 0.3352 0.8288 0.6247 0.053 Uiso 1 1 calc R . . . .
C58 C 0.2319(3) 0.3162(4) 0.2968(3) 0.0735(17) Uani 1 1 d . . . . .
H58A H 0.2732 0.3189 0.2596 0.110 Uiso 1 1 calc GR . . . .
H58B H 0.1748 0.3268 0.2736 0.110 Uiso 1 1 calc GR . . . .
H58C H 0.2338 0.2597 0.3195 0.110 Uiso 1 1 calc GR . . . .
C59 C 0.7065(3) 0.5315(5) 0.2735(3) 0.084(2) Uani 1 1 d D . . . .
H59A H 0.7279 0.5324 0.2246 0.126 Uiso 1 1 calc GR . . . .
H59B H 0.6991 0.4724 0.2889 0.126 Uiso 1 1 calc GR . . . .
H59C H 0.7473 0.5601 0.3085 0.126 Uiso 1 1 calc GR . . . .
C60 C 0.3396(3) 0.3142(3) 0.5613(3) 0.0577(13) Uani 1 1 d . . . . .
H60A H 0.2826 0.3296 0.5404 0.087 Uiso 1 1 calc GR . . . .
H60B H 0.3390 0.3076 0.6146 0.087 Uiso 1 1 calc GR . . . .
H60C H 0.3570 0.2605 0.5397 0.087 Uiso 1 1 calc GR . . . .
C61 C 0.5099(3) 0.9199(3) 0.4177(3) 0.0642(16) Uani 1 1 d . . . . .
H61 H 0.4839 0.9308 0.4618 0.077 Uiso 1 1 calc R . . . .
C63 C 0.5670(4) 0.9770(4) 0.3946(3) 0.083(2) Uani 1 1 d . . . . .
H63 H 0.5792 1.0273 0.4223 0.099 Uiso 1 1 calc R . . . .
C64 C 0.1223(7) 0.7128(8) 0.4100(6) 0.072(3) Uani 0.678(17) 1 d D U P A 1
H64A H 0.0744 0.6731 0.4087 0.107 Uiso 0.678(17) 1 calc GR . P A 1
H64B H 0.1118 0.7558 0.3715 0.107 Uiso 0.678(17) 1 calc GR . P A 1
H64C H 0.1287 0.7408 0.4581 0.107 Uiso 0.678(17) 1 calc GR . P A 1
C65 C 0.5312(3) 0.3615(3) 0.2287(2) 0.0381(10) Uani 1 1 d . . . . .
C0AA C 0.1553(15) 0.7419(13) 0.3859(13) 0.072(3) Uani 0.322(17) 1 d D U P A 2
H0AA H 0.1017 0.7339 0.3559 0.107 Uiso 0.322(17) 1 calc GR . P A 2
H0AB H 0.1936 0.7772 0.3591 0.107 Uiso 0.322(17) 1 calc GR . P A 2
H0AC H 0.1442 0.7702 0.4320 0.107 Uiso 0.322(17) 1 calc GR . P A 2
O0AA O 0.1971(18) 0.6678(18) 0.3984(10) 0.0569(14) Uani 0.678(17) 1 d D U P A 1
H0AD H 0.195(3) 0.648(4) 0.3535(15) 0.085 Uiso 0.678(17) 1 d DR . P A 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
Ba1 Ni2 3.7436(6) . ?
Ba1 Ni3 3.6700(6) . ?
Ba1 O8 2.699(3) . ?
Ba1 O9 2.683(3) . ?
Ba1 O11 2.788(3) . ?
Ba1 O13 2.695(3) . ?
Ba1 O15 3.128(3) 3_666 ?
Ba1 O17 2.897(3) . ?
Ba1 O19 2.858(3) . ?
Ba1 O20 2.696(3) . ?
Ba1 O23 2.761(3) . ?
Ni2 O5 2.085(3) . ?
Ni2 O8 2.006(3) . ?
Ni2 N14 2.077(3) . ?
Ni2 N18 2.033(3) . ?
Ni2 O20 2.017(3) . ?
Ni2 O22 2.14(6) . ?
Ni2 O0AA 2.10(3) . ?
Ni3 O9 2.005(3) . ?
Ni3 O12 2.152(3) . ?
Ni3 O13 2.045(3) . ?
Ni3 O16 2.059(3) . ?
Ni3 N25 2.052(3) . ?
Ni3 N35 2.090(3) . ?
O4 N18 1.435(4) . ?
O4 C57 1.435(5) . ?
O6 N25 1.442(4) . ?
O6 C52 1.436(5) . ?
O7 N14 1.422(4) . ?
O7 C43 1.429(5) . ?
O8 C24 1.291(5) . ?
O9 C37 1.289(4) . ?
O10 N35 1.423(4) . ?
O10 C50 1.429(5) . ?
O11 C38 1.255(5) . ?
O12 C59 1.394(6) . ?
O13 C65 1.302(5) . ?
N14 C41 1.277(5) . ?
O15 Ba1 3.128(3) 3_666 ?
O15 C38 1.267(5) . ?
O16 C40 1.247(5) . ?
O17 C21 1.377(5) . ?
O17 C42 1.419(5) . ?
N18 C26 1.286(5) . ?
O19 C45 1.387(5) . ?
O19 C58 1.433(5) . ?
O20 C53 1.305(5) . ?
C21 C27 1.367(6) . ?
C21 C65 1.421(6) . ?
O22 C0AA 1.33(7) . ?
O23 C40 1.257(5) . ?
C24 C29 1.389(6) . ?
C24 C37 1.480(5) . ?
N25 C49 1.271(6) . ?
C26 C29 1.449(5) . ?
C27 C32 1.398(6) . ?
C28 C34 1.455(6) . ?
C28 C37 1.392(5) . ?
C28 C44 1.447(5) . ?
C29 C33 1.449(6) . ?
O30 C46 1.410(7) . ?
C31 C32 1.350(6) . ?
C31 C36 1.415(6) . ?
C33 C34 1.431(5) . ?
C33 C61 1.397(6) . ?
C34 C55 1.394(6) . ?
N35 C44 1.279(5) . ?
C36 C49 1.436(6) . ?
C36 C65 1.424(6) . ?
C38 C60 1.506(6) . ?
C39 C41 1.437(6) . ?
C39 C47 1.404(6) . ?
C39 C53 1.420(6) . ?
C40 C48 1.516(6) . ?
C43 C57 1.492(6) . ?
C45 C53 1.430(6) . ?
C45 C56 1.366(6) . ?
C47 C51 1.362(7) . ?
C50 C52 1.495(6) . ?
C51 C56 1.393(7) . ?
C54 C55 1.369(6) . ?
C54 C63 1.382(7) . ?
C61 C63 1.362(7) . ?
C64 O0AA 1.41(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
Ni3 Ba1 Ni2 120.982(13) . . ?
O8 Ba1 Ni2 31.26(6) . . ?
O8 Ba1 Ni3 89.91(6) . . ?
O8 Ba1 O11 107.89(8) . . ?
O8 Ba1 O15 71.76(8) . 3_666 ?
O8 Ba1 O17 172.94(8) . . ?
O8 Ba1 O19 111.07(8) . . ?
O8 Ba1 O23 90.11(9) . . ?
O9 Ba1 Ni2 88.70(6) . . ?
O9 Ba1 Ni3 32.30(5) . . ?
O9 Ba1 O8 57.63(8) . . ?
O9 Ba1 O11 145.91(8) . . ?
O9 Ba1 O13 65.25(8) . . ?
O9 Ba1 O15 62.40(8) . 3_666 ?
O9 Ba1 O17 121.39(8) . . ?
O9 Ba1 O19 135.21(8) . . ?
O9 Ba1 O20 115.47(8) . . ?
O9 Ba1 O23 65.68(9) . . ?
O11 Ba1 Ni2 83.78(6) . . ?
O11 Ba1 Ni3 140.95(6) . . ?
O11 Ba1 O15 84.12(8) . 3_666 ?
O11 Ba1 O17 68.85(8) . . ?
O11 Ba1 O19 77.65(9) . . ?
O13 Ba1 Ni2 153.63(6) . . ?
O13 Ba1 Ni3 33.22(6) . . ?
O13 Ba1 O8 122.39(8) . . ?
O13 Ba1 O11 115.18(9) . . ?
O13 Ba1 O15 76.45(8) . 3_666 ?
O13 Ba1 O17 56.15(8) . . ?
O13 Ba1 O19 113.98(9) . . ?
O13 Ba1 O20 168.29(8) . . ?
O13 Ba1 O23 72.47(9) . . ?
O15 Ba1 Ni2 88.20(6) 3_666 . ?
O15 Ba1 Ni3 68.50(5) 3_666 . ?
O17 Ba1 Ni2 149.59(6) . . ?
O17 Ba1 Ni3 89.26(6) . . ?
O17 Ba1 O15 101.44(9) . 3_666 ?
O19 Ba1 Ni2 86.98(6) . . ?
O19 Ba1 Ni3 128.73(6) . . ?
O19 Ba1 O15 161.54(8) . 3_666 ?
O19 Ba1 O17 74.75(9) . . ?
O20 Ba1 Ni2 31.48(6) . . ?
O20 Ba1 Ni3 145.09(6) . . ?
O20 Ba1 O8 61.13(8) . . ?
O20 Ba1 O11 71.30(9) . . ?
O20 Ba1 O15 114.63(8) . 3_666 ?
O20 Ba1 O17 121.90(8) . . ?
O20 Ba1 O19 56.57(8) . . ?
O20 Ba1 O23 96.91(9) . . ?
O23 Ba1 Ni2 101.44(7) . . ?
O23 Ba1 Ni3 61.77(6) . . ?
O23 Ba1 O11 148.41(9) . . ?
O23 Ba1 O15 126.84(9) . 3_666 ?
O23 Ba1 O17 95.67(9) . . ?
O23 Ba1 O19 71.61(9) . . ?
O5 Ni2 Ba1 78.21(8) . . ?
O5 Ni2 O22 177.6(15) . . ?
O5 Ni2 O0AA 176.1(6) . . ?
O8 Ni2 Ba1 44.27(8) . . ?
O8 Ni2 O5 88.26(11) . . ?
O8 Ni2 N14 173.33(13) . . ?
O8 Ni2 N18 86.40(12) . . ?
O8 Ni2 O20 85.98(11) . . ?
O8 Ni2 O22 90.8(10) . . ?
O8 Ni2 O0AA 88.2(5) . . ?
N14 Ni2 Ba1 129.08(11) . . ?
N14 Ni2 O5 90.56(12) . . ?
N14 Ni2 O22 90.1(9) . . ?
N14 Ni2 O0AA 92.8(5) . . ?
N18 Ni2 Ba1 129.12(9) . . ?
N18 Ni2 O5 91.04(12) . . ?
N18 Ni2 N14 100.19(14) . . ?
N18 Ni2 O22 91.1(14) . . ?
N18 Ni2 O0AA 90.3(7) . . ?
O20 Ni2 Ba1 44.26(8) . . ?
O20 Ni2 O5 91.72(12) . . ?
O20 Ni2 N14 87.50(13) . . ?
O20 Ni2 N18 171.80(12) . . ?
O20 Ni2 O22 86.0(15) . . ?
O20 Ni2 O0AA 86.5(7) . . ?
O22 Ni2 Ba1 99.6(14) . . ?
O0AA Ni2 Ba1 98.1(7) . . ?
O9 Ni3 Ba1 45.63(8) . . ?
O9 Ni3 O12 84.24(11) . . ?
O9 Ni3 O13 91.41(11) . . ?
O9 Ni3 O16 89.72(11) . . ?
O9 Ni3 N25 174.23(13) . . ?
O9 Ni3 N35 83.75(12) . . ?
O12 Ni3 Ba1 89.41(8) . . ?
O13 Ni3 Ba1 46.22(8) . . ?
O13 Ni3 O12 87.89(12) . . ?
O13 Ni3 O16 90.70(12) . . ?
O13 Ni3 N25 86.97(13) . . ?
O13 Ni3 N35 173.28(11) . . ?
O16 Ni3 Ba1 85.23(8) . . ?
O16 Ni3 O12 173.76(11) . . ?
O16 Ni3 N35 93.92(13) . . ?
N25 Ni3 Ba1 133.17(11) . . ?
N25 Ni3 O12 90.16(13) . . ?
N25 Ni3 O16 95.83(13) . . ?
N25 Ni3 N35 97.39(14) . . ?
N35 Ni3 Ba1 129.33(9) . . ?
N35 Ni3 O12 87.00(12) . . ?
N18 O4 C57 112.5(3) . . ?
C52 O6 N25 111.4(3) . . ?
N14 O7 C43 111.8(3) . . ?
Ni2 O8 Ba1 104.47(11) . . ?
C24 O8 Ba1 121.5(2) . . ?
C24 O8 Ni2 131.4(2) . . ?
Ni3 O9 Ba1 102.08(10) . . ?
C37 O9 Ba1 122.3(2) . . ?
C37 O9 Ni3 130.1(3) . . ?
N35 O10 C50 111.6(3) . . ?
C38 O11 Ba1 137.3(3) . . ?
C59 O12 Ni3 128.2(3) . . ?
Ni3 O13 Ba1 100.56(11) . . ?
C65 O13 Ba1 128.6(3) . . ?
C65 O13 Ni3 130.4(3) . . ?
O7 N14 Ni2 125.3(3) . . ?
C41 N14 Ni2 124.7(3) . . ?
C41 N14 O7 109.2(3) . . ?
C38 O15 Ba1 132.2(3) . 3_666 ?
C40 O16 Ni3 130.2(3) . . ?
C21 O17 Ba1 121.1(3) . . ?
C21 O17 C42 117.6(4) . . ?
C42 O17 Ba1 121.3(3) . . ?
O4 N18 Ni2 117.9(2) . . ?
C26 N18 Ni2 128.5(3) . . ?
C26 N18 O4 109.8(3) . . ?
C45 O19 Ba1 121.0(2) . . ?
C45 O19 C58 117.3(4) . . ?
C58 O19 Ba1 121.7(3) . . ?
Ni2 O20 Ba1 104.25(11) . . ?
C53 O20 Ba1 127.6(2) . . ?
C53 O20 Ni2 127.8(3) . . ?
O17 C21 C65 114.2(4) . . ?
C27 C21 O17 123.8(4) . . ?
C27 C21 C65 122.0(4) . . ?
C0AA O22 Ni2 130(3) . . ?
C40 O23 Ba1 134.6(3) . . ?
O8 C24 C29 125.5(3) . . ?
O8 C24 C37 115.3(3) . . ?
C29 C24 C37 119.1(4) . . ?
O6 N25 Ni3 118.9(3) . . ?
C49 N25 Ni3 128.4(3) . . ?
C49 N25 O6 109.4(3) . . ?
N18 C26 C29 126.3(4) . . ?
C21 C27 C32 120.4(5) . . ?
C37 C28 C34 120.7(3) . . ?
C37 C28 C44 120.5(4) . . ?
C44 C28 C34 118.6(4) . . ?
C24 C29 C26 120.4(4) . . ?
C24 C29 C33 121.2(4) . . ?
C26 C29 C33 118.3(4) . . ?
C32 C31 C36 121.5(4) . . ?
C31 C32 C27 119.8(4) . . ?
C34 C33 C29 119.1(4) . . ?
C61 C33 C29 123.0(4) . . ?
C61 C33 C34 117.8(4) . . ?
C33 C34 C28 119.0(4) . . ?
C55 C34 C28 122.8(4) . . ?
C55 C34 C33 118.1(4) . . ?
O10 N35 Ni3 124.8(2) . . ?
C44 N35 Ni3 125.7(3) . . ?
C44 N35 O10 108.9(3) . . ?
C31 C36 C49 117.1(4) . . ?
C31 C36 C65 119.7(4) . . ?
C65 C36 C49 123.1(4) . . ?
O9 C37 C24 115.9(4) . . ?
O9 C37 C28 124.6(3) . . ?
C28 C37 C24 119.4(4) . . ?
O11 C38 O15 123.0(4) . . ?
O11 C38 C60 118.6(4) . . ?
O15 C38 C60 118.4(4) . . ?
C47 C39 C41 117.1(4) . . ?
C47 C39 C53 120.2(4) . . ?
C53 C39 C41 122.7(4) . . ?
O16 C40 O23 126.6(4) . . ?
O16 C40 C48 116.0(4) . . ?
O23 C40 C48 117.4(4) . . ?
N14 C41 C39 127.5(4) . . ?
O7 C43 C57 112.7(4) . . ?
N35 C44 C28 125.8(4) . . ?
O19 C45 C53 113.9(4) . . ?
C56 C45 O19 124.4(4) . . ?
C56 C45 C53 121.6(4) . . ?
C51 C47 C39 121.5(5) . . ?
N25 C49 C36 126.4(4) . . ?
O10 C50 C52 110.8(4) . . ?
C47 C51 C56 119.4(5) . . ?
O6 C52 C50 113.9(3) . . ?
O20 C53 C39 124.2(4) . . ?
O20 C53 C45 119.3(4) . . ?
C39 C53 C45 116.4(4) . . ?
C55 C54 C63 118.9(5) . . ?
C54 C55 C34 122.5(4) . . ?
C45 C56 C51 120.8(5) . . ?
O4 C57 C43 115.1(4) . . ?
C63 C61 C33 121.9(4) . . ?
C61 C63 C54 120.7(5) . . ?
O13 C65 C21 119.9(4) . . ?
O13 C65 C36 123.6(4) . . ?
C21 C65 C36 116.5(4) . . ?
C64 O0AA Ni2 129.9(12) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.233 0.342 0.025 23.0 0.0 ?
2 0.212 0.739 0.281 11.5 0.0 ?
3 0.265 0.842 0.474 23.3 0.0 ?
4 0.292 0.237 0.218 10.0 0.0 ?
5 0.735 0.158 0.526 23.3 0.0 ?
6 0.708 0.763 0.782 10.0 0.0 ?
7 0.767 0.658 0.975 23.0 0.0 ?
8 0.788 0.261 0.719 11.5 0.0 ?

_olex2_date_sample_data_collection 2015-11-27
_olex2_submission_special_instructions 'No special instructions were received'
