# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1886429'
loop_
_audit_author_name
_audit_author_address
'Claire Wilson'
;University of Glasgow
United Kingdom
;
_audit_update_record             
;
2018-12-20 deposited with the CCDC.	2019-03-13 downloaded from the CCDC.
;
# [Ni(dto)2Y2Tp4]
#mo_niytp_150k_0m
_audit_creation_date             2018-12-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H40 B4 N24 Ni O4 S4 Y2, 2(C H2 Cl2)'
_chemical_formula_sum            'C42 H44 B4 Cl4 N24 Ni O4 S4 Y2'
_chemical_formula_weight         1498.82
_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'
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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                   7.7805(7)
_cell_length_b                   11.4660(9)
_cell_length_c                   17.7938(14)
_cell_angle_alpha                79.227(3)
_cell_angle_beta                 86.607(3)
_cell_angle_gamma                72.168(3)
_cell_volume                     1484.5(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8381
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.29
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.621
_exptl_absorpt_coefficient_mu    2.637
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1120 before and 0.0557 after correction. The Ratio of minimum to maximum transmission is 0.8543. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             754
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19317
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.338
_diffrn_reflns_theta_min         2.330
_diffrn_ambient_temperature      150
_diffrn_detector                 'charge integrating pixel array detector'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\ms 3.0'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4721
_reflns_number_total             5418
_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       'SAINT V8.37A (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.938
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         5418
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.070
_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)+(0.0511P)²+0.9911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0969
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H,H,H) groups
2. Others
 Sof(H1SC)=Sof(H1SD)=Sof(Cl1T)=1-FVAR(1)
 Sof(Cl1S)=Sof(H1SA)=Sof(H1SB)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 B1T(H1TA), B2T(H2TA)
3.b Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C1S(H1SC,H1SD)
3.c Aromatic/amide H refined with riding coordinates:
 C1T(H1T), C2T(H2T), C3T(H3T), C4T(H4T), C5T(H5T), C6T(H6T), C7T(H7T),
 C8T(H8T), C9T(H9T), C10T(H10T), C11T(H11T), C12T(H12T), C13T(H13T), C14T(H14T),
  C15T(H15T), C16T(H16T), C17T(H17T), C18T(H18T)
;
_atom_sites_solution_hydrogens   geom
_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
Y1 Y 0.63698(4) 0.32301(3) 0.73563(2) 0.01644(10) Uani 1 1 d . . . . .
Ni1 Ni 1.000000 0.000000 0.500000 0.02215(15) Uani 1 2 d S T P . .
S1 S 1.08171(12) 0.12918(8) 0.55606(5) 0.0257(2) Uani 1 1 d . . . . .
S2 S 0.75154(13) 0.02033(9) 0.56659(5) 0.0321(2) Uani 1 1 d . . . . .
O1 O 0.8958(3) 0.2607(2) 0.65604(12) 0.0224(5) Uani 1 1 d . . . . .
O2 O 0.6359(3) 0.1580(2) 0.67163(12) 0.0220(5) Uani 1 1 d . . . . .
C1 C 0.9079(4) 0.1804(3) 0.61566(17) 0.0207(7) Uani 1 1 d . . . . .
C2 C 0.7530(4) 0.1235(3) 0.62346(17) 0.0212(7) Uani 1 1 d . . . . .
N1T N 0.7255(4) 0.3680(2) 0.85483(14) 0.0217(6) Uani 1 1 d . . . . .
N2T N 0.7007(3) 0.2996(2) 0.92432(14) 0.0207(6) Uani 1 1 d . . . . .
N3T N 0.4417(4) 0.2267(2) 0.82073(14) 0.0204(6) Uani 1 1 d . . . . .
N4T N 0.4753(4) 0.1926(2) 0.89727(14) 0.0209(6) Uani 1 1 d . . . . .
N5T N 0.8390(4) 0.1248(2) 0.81149(14) 0.0208(6) Uani 1 1 d . . . . .
N6T N 0.8078(4) 0.0896(2) 0.88740(14) 0.0205(6) Uani 1 1 d . . . . .
N7T N 0.3805(4) 0.4969(2) 0.77292(15) 0.0239(6) Uani 1 1 d . . . . .
N8T N 0.3170(4) 0.6098(2) 0.72583(15) 0.0220(6) Uani 1 1 d . . . . .
N9T N 0.7198(4) 0.5104(2) 0.68133(14) 0.0217(6) Uani 1 1 d . . . . .
N10T N 0.5956(4) 0.6194(2) 0.65065(15) 0.0233(6) Uani 1 1 d . . . . .
N11T N 0.4316(4) 0.4106(2) 0.62634(14) 0.0229(6) Uani 1 1 d . . . . .
N12T N 0.3666(4) 0.5361(3) 0.60121(14) 0.0228(6) Uani 1 1 d . . . . .
C1T C 0.7627(5) 0.4675(3) 0.8706(2) 0.0294(8) Uani 1 1 d . . . . .
H1T H 0.786053 0.531684 0.833228 0.035 Uiso 1 1 calc R . . . .
C2T C 0.7624(6) 0.4642(4) 0.9486(2) 0.0359(9) Uani 1 1 d . . . . .
H2T H 0.785804 0.523082 0.974546 0.043 Uiso 1 1 calc R . . . .
C3T C 0.7211(5) 0.3578(4) 0.98049(19) 0.0309(8) Uani 1 1 d . . . . .
H3T H 0.708858 0.329778 1.033677 0.037 Uiso 1 1 calc R . . . .
C4T C 0.2719(5) 0.2291(3) 0.81171(19) 0.0264(7) Uani 1 1 d . . . . .
H4T H 0.212526 0.249190 0.763757 0.032 Uiso 1 1 calc R . . . .
C5T C 0.1935(5) 0.1985(4) 0.8812(2) 0.0318(8) Uani 1 1 d . . . . .
H5T H 0.073864 0.194261 0.890531 0.038 Uiso 1 1 calc R . . . .
C6T C 0.3270(5) 0.1755(3) 0.93393(19) 0.0276(8) Uani 1 1 d . . . . .
H6T H 0.316148 0.151381 0.987622 0.033 Uiso 1 1 calc R . . . .
C7T C 0.9795(4) 0.0337(3) 0.79340(19) 0.0249(7) Uani 1 1 d . . . . .
H7T H 1.032441 0.033160 0.743914 0.030 Uiso 1 1 calc R . . . .
C8T C 1.0389(5) -0.0604(3) 0.85631(19) 0.0285(8) Uani 1 1 d . . . . .
H8T H 1.136109 -0.135193 0.858447 0.034 Uiso 1 1 calc R . . . .
C9T C 0.9264(5) -0.0214(3) 0.91399(19) 0.0257(7) Uani 1 1 d . . . . .
H9T H 0.930865 -0.065572 0.964998 0.031 Uiso 1 1 calc R . . . .
C10T C 0.2816(5) 0.5061(3) 0.83628(18) 0.0283(8) Uani 1 1 d . . . . .
H10T H 0.296921 0.441287 0.879563 0.034 Uiso 1 1 calc R . . . .
C11T C 0.1546(5) 0.6210(3) 0.83149(19) 0.0279(8) Uani 1 1 d . . . . .
H11T H 0.067852 0.650031 0.868939 0.033 Uiso 1 1 calc R . . . .
C12T C 0.1810(4) 0.6840(3) 0.76068(19) 0.0256(7) Uani 1 1 d . . . . .
H12T H 0.113851 0.766917 0.739645 0.031 Uiso 1 1 calc R . . . .
C13T C 0.8801(5) 0.5334(3) 0.67554(18) 0.0247(7) Uani 1 1 d . . . . .
H13T H 0.992084 0.473715 0.691885 0.030 Uiso 1 1 calc R . . . .
C14T C 0.8591(5) 0.6564(3) 0.64238(19) 0.0279(8) Uani 1 1 d . . . . .
H14T H 0.950150 0.696773 0.632661 0.033 Uiso 1 1 calc R . . . .
C15T C 0.6783(5) 0.7072(3) 0.62668(19) 0.0288(8) Uani 1 1 d . . . . .
H15T H 0.620805 0.790531 0.602819 0.035 Uiso 1 1 calc R . . . .
C16T C 0.3601(5) 0.3583(4) 0.57968(19) 0.0287(8) Uani 1 1 d . . . . .
H16T H 0.381797 0.271187 0.583607 0.034 Uiso 1 1 calc R . . . .
C17T C 0.2513(5) 0.4475(4) 0.5255(2) 0.0357(9) Uani 1 1 d . . . . .
H17T H 0.184744 0.435097 0.486161 0.043 Uiso 1 1 calc R . . . .
C18T C 0.2601(5) 0.5580(4) 0.54068(18) 0.0317(8) Uani 1 1 d . . . . .
H18T H 0.199896 0.637924 0.512621 0.038 Uiso 1 1 calc R . . . .
B1T B 0.6620(5) 0.1742(3) 0.9315(2) 0.0211(8) Uani 1 1 d . . . . .
H1TA H 0.664905 0.134398 0.986674 0.025 Uiso 1 1 calc R . . . .
B2T B 0.3933(5) 0.6323(4) 0.6451(2) 0.0241(8) Uani 1 1 d . . . . .
H2TA H 0.327617 0.717999 0.618365 0.029 Uiso 1 1 calc R . . . .
Cl1S Cl 0.5925(4) 0.7898(5) 0.85216(17) 0.0750(8) Uani 0.890(16) 1 d . . . A 1
Cl2S Cl 0.40665(14) 0.94848(11) 0.71461(6) 0.0501(3) Uani 1 1 d . . . . .
C1S C 0.5787(9) 0.9164(5) 0.7791(4) 0.090(2) Uani 1 1 d . . . . .
H1SA H 0.563027 0.990977 0.802382 0.108 Uiso 0.890(16) 1 calc R . . A 1
H1SB H 0.694726 0.900888 0.750920 0.108 Uiso 0.890(16) 1 calc R . . A 1
H1SC H 0.691908 0.869073 0.756454 0.108 Uiso 0.110(16) 1 calc R . . A 2
H1SD H 0.594057 0.996271 0.786097 0.108 Uiso 0.110(16) 1 calc R . . A 2
Cl1T Cl 0.554(3) 0.840(3) 0.8613(7) 0.044(5) Uiso 0.110(16) 1 d . . . A 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
Y1 O1 2.394(2) . ?
Y1 O2 2.386(2) . ?
Y1 N1T 2.457(2) . ?
Y1 N3T 2.439(3) . ?
Y1 N5T 2.525(3) . ?
Y1 N7T 2.510(3) . ?
Y1 N9T 2.442(3) . ?
Y1 N11T 2.449(3) . ?
Ni1 S1 2.1903(8) 2_756 ?
Ni1 S1 2.1903(8) . ?
Ni1 S2 2.1798(9) 2_756 ?
Ni1 S2 2.1798(9) . ?
S1 C1 1.695(3) . ?
S2 C2 1.697(3) . ?
O1 C1 1.249(4) . ?
O2 C2 1.239(4) . ?
C1 C2 1.525(5) . ?
N1T N2T 1.373(4) . ?
N1T C1T 1.340(4) . ?
N2T C3T 1.343(4) . ?
N2T B1T 1.538(5) . ?
N3T N4T 1.362(4) . ?
N3T C4T 1.332(4) . ?
N4T C6T 1.341(4) . ?
N4T B1T 1.547(4) . ?
N5T N6T 1.365(4) . ?
N5T C7T 1.332(4) . ?
N6T C9T 1.342(4) . ?
N6T B1T 1.533(5) . ?
N7T N8T 1.368(4) . ?
N7T C10T 1.329(4) . ?
N8T C12T 1.340(4) . ?
N8T B2T 1.529(5) . ?
N9T N10T 1.364(4) . ?
N9T C13T 1.346(4) . ?
N10T C15T 1.346(4) . ?
N10T B2T 1.543(5) . ?
N11T N12T 1.366(4) . ?
N11T C16T 1.344(4) . ?
N12T C18T 1.337(4) . ?
N12T B2T 1.533(5) . ?
C1T H1T 0.9500 . ?
C1T C2T 1.381(5) . ?
C2T H2T 0.9500 . ?
C2T C3T 1.368(5) . ?
C3T H3T 0.9500 . ?
C4T H4T 0.9500 . ?
C4T C5T 1.380(5) . ?
C5T H5T 0.9500 . ?
C5T C6T 1.372(5) . ?
C6T H6T 0.9500 . ?
C7T H7T 0.9500 . ?
C7T C8T 1.392(5) . ?
C8T H8T 0.9500 . ?
C8T C9T 1.358(5) . ?
C9T H9T 0.9500 . ?
C10T H10T 0.9500 . ?
C10T C11T 1.374(5) . ?
C11T H11T 0.9500 . ?
C11T C12T 1.368(5) . ?
C12T H12T 0.9500 . ?
C13T H13T 0.9500 . ?
C13T C14T 1.387(5) . ?
C14T H14T 0.9500 . ?
C14T C15T 1.371(5) . ?
C15T H15T 0.9500 . ?
C16T H16T 0.9500 . ?
C16T C17T 1.375(5) . ?
C17T H17T 0.9500 . ?
C17T C18T 1.366(5) . ?
C18T H18T 0.9500 . ?
B1T H1TA 1.0000 . ?
B2T H2TA 1.0000 . ?
Cl1S C1S 1.738(6) . ?
Cl2S C1S 1.723(6) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S H1SC 0.9900 . ?
C1S H1SD 0.9900 . ?
C1S Cl1T 1.593(16) . ?

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 Y1 N1T 110.32(8) . . ?
O1 Y1 N3T 138.39(8) . . ?
O1 Y1 N5T 74.82(8) . . ?
O1 Y1 N7T 147.84(8) . . ?
O1 Y1 N9T 73.03(8) . . ?
O1 Y1 N11T 93.10(8) . . ?
O2 Y1 O1 66.24(7) . . ?
O2 Y1 N1T 143.38(8) . . ?
O2 Y1 N3T 79.50(8) . . ?
O2 Y1 N5T 73.17(8) . . ?
O2 Y1 N7T 130.45(8) . . ?
O2 Y1 N9T 127.01(8) . . ?
O2 Y1 N11T 71.72(8) . . ?
N1T Y1 N5T 70.97(8) . . ?
N1T Y1 N7T 73.05(9) . . ?
N3T Y1 N1T 83.28(9) . . ?
N3T Y1 N5T 73.12(9) . . ?
N3T Y1 N7T 73.19(9) . . ?
N3T Y1 N9T 148.51(9) . . ?
N3T Y1 N11T 98.04(9) . . ?
N7T Y1 N5T 132.75(8) . . ?
N9T Y1 N1T 81.77(9) . . ?
N9T Y1 N5T 126.58(9) . . ?
N9T Y1 N7T 75.99(9) . . ?
N9T Y1 N11T 78.34(9) . . ?
N11T Y1 N1T 143.15(9) . . ?
N11T Y1 N5T 144.81(8) . . ?
N11T Y1 N7T 72.19(9) . . ?
S1 Ni1 S1 180.0 . 2_756 ?
S2 Ni1 S1 92.78(3) 2_756 2_756 ?
S2 Ni1 S1 87.22(3) . 2_756 ?
S2 Ni1 S1 87.22(3) 2_756 . ?
S2 Ni1 S1 92.78(3) . . ?
S2 Ni1 S2 180.00(3) 2_756 . ?
C1 S1 Ni1 104.54(11) . . ?
C2 S2 Ni1 104.79(12) . . ?
C1 O1 Y1 120.6(2) . . ?
C2 O2 Y1 120.9(2) . . ?
O1 C1 S1 125.5(3) . . ?
O1 C1 C2 115.6(3) . . ?
C2 C1 S1 118.8(2) . . ?
O2 C2 S2 125.0(3) . . ?
O2 C2 C1 116.1(3) . . ?
C1 C2 S2 118.8(2) . . ?
N2T N1T Y1 120.70(19) . . ?
C1T N1T Y1 131.9(2) . . ?
C1T N1T N2T 105.8(3) . . ?
N1T N2T B1T 122.3(2) . . ?
C3T N2T N1T 109.3(3) . . ?
C3T N2T B1T 128.3(3) . . ?
N4T N3T Y1 120.76(18) . . ?
C4T N3T Y1 130.4(2) . . ?
C4T N3T N4T 106.1(3) . . ?
N3T N4T B1T 122.4(2) . . ?
C6T N4T N3T 109.4(2) . . ?
C6T N4T B1T 128.2(3) . . ?
N6T N5T Y1 120.79(19) . . ?
C7T N5T Y1 133.7(2) . . ?
C7T N5T N6T 105.4(3) . . ?
N5T N6T B1T 121.6(2) . . ?
C9T N6T N5T 109.8(3) . . ?
C9T N6T B1T 128.6(3) . . ?
N8T N7T Y1 122.50(19) . . ?
C10T N7T Y1 131.9(2) . . ?
C10T N7T N8T 105.6(3) . . ?
N7T N8T B2T 120.6(3) . . ?
C12T N8T N7T 109.3(3) . . ?
C12T N8T B2T 129.9(3) . . ?
N10T N9T Y1 122.49(19) . . ?
C13T N9T Y1 131.5(2) . . ?
C13T N9T N10T 106.0(3) . . ?
N9T N10T B2T 122.5(3) . . ?
C15T N10T N9T 109.7(3) . . ?
C15T N10T B2T 127.8(3) . . ?
N12T N11T Y1 121.69(18) . . ?
C16T N11T Y1 132.6(2) . . ?
C16T N11T N12T 105.7(3) . . ?
N11T N12T B2T 123.0(2) . . ?
C18T N12T N11T 109.2(3) . . ?
C18T N12T B2T 127.1(3) . . ?
N1T C1T H1T 124.5 . . ?
N1T C1T C2T 110.9(3) . . ?
C2T C1T H1T 124.5 . . ?
C1T C2T H2T 127.5 . . ?
C3T C2T C1T 105.0(3) . . ?
C3T C2T H2T 127.5 . . ?
N2T C3T C2T 108.9(3) . . ?
N2T C3T H3T 125.5 . . ?
C2T C3T H3T 125.5 . . ?
N3T C4T H4T 124.5 . . ?
N3T C4T C5T 111.1(3) . . ?
C5T C4T H4T 124.5 . . ?
C4T C5T H5T 127.7 . . ?
C6T C5T C4T 104.6(3) . . ?
C6T C5T H5T 127.7 . . ?
N4T C6T C5T 108.9(3) . . ?
N4T C6T H6T 125.6 . . ?
C5T C6T H6T 125.6 . . ?
N5T C7T H7T 124.4 . . ?
N5T C7T C8T 111.3(3) . . ?
C8T C7T H7T 124.4 . . ?
C7T C8T H8T 127.8 . . ?
C9T C8T C7T 104.4(3) . . ?
C9T C8T H8T 127.8 . . ?
N6T C9T C8T 109.1(3) . . ?
N6T C9T H9T 125.4 . . ?
C8T C9T H9T 125.4 . . ?
N7T C10T H10T 124.2 . . ?
N7T C10T C11T 111.7(3) . . ?
C11T C10T H10T 124.2 . . ?
C10T C11T H11T 127.7 . . ?
C12T C11T C10T 104.5(3) . . ?
C12T C11T H11T 127.7 . . ?
N8T C12T C11T 108.9(3) . . ?
N8T C12T H12T 125.5 . . ?
C11T C12T H12T 125.5 . . ?
N9T C13T H13T 124.7 . . ?
N9T C13T C14T 110.5(3) . . ?
C14T C13T H13T 124.7 . . ?
C13T C14T H14T 127.5 . . ?
C15T C14T C13T 105.0(3) . . ?
C15T C14T H14T 127.5 . . ?
N10T C15T C14T 108.7(3) . . ?
N10T C15T H15T 125.6 . . ?
C14T C15T H15T 125.6 . . ?
N11T C16T H16T 124.5 . . ?
N11T C16T C17T 111.0(3) . . ?
C17T C16T H16T 124.5 . . ?
C16T C17T H17T 127.7 . . ?
C18T C17T C16T 104.7(3) . . ?
C18T C17T H17T 127.7 . . ?
N12T C18T C17T 109.4(3) . . ?
N12T C18T H18T 125.3 . . ?
C17T C18T H18T 125.3 . . ?
N2T B1T N4T 110.8(3) . . ?
N2T B1T H1TA 109.6 . . ?
N4T B1T H1TA 109.6 . . ?
N6T B1T N2T 108.6(3) . . ?
N6T B1T N4T 108.8(2) . . ?
N6T B1T H1TA 109.6 . . ?
N8T B2T N10T 108.9(3) . . ?
N8T B2T N12T 108.6(3) . . ?
N8T B2T H2TA 109.5 . . ?
N10T B2T H2TA 109.5 . . ?
N12T B2T N10T 110.7(3) . . ?
N12T B2T H2TA 109.5 . . ?
Cl1S C1S H1SA 108.5 . . ?
Cl1S C1S H1SB 108.5 . . ?
Cl2S C1S Cl1S 115.1(3) . . ?
Cl2S C1S H1SA 108.5 . . ?
Cl2S C1S H1SB 108.5 . . ?
Cl2S C1S H1SC 108.2 . . ?
Cl2S C1S H1SD 108.2 . . ?
H1SA C1S H1SB 107.5 . . ?
H1SC C1S H1SD 107.4 . . ?
Cl1T C1S Cl2S 116.3(6) . . ?
Cl1T C1S H1SC 108.2 . . ?
Cl1T C1S H1SD 108.2 . . ?

_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_2
_database_code_depnum_ccdc_archive 'CCDC 1886430'
loop_
_audit_author_name
_audit_author_address
'Haralampos N Miras'
;University of Glasgow
United Kingdom
;
_audit_update_record             
;
2019-02-14 deposited with the CCDC.	2019-03-13 downloaded from the CCDC.
;
# [Ni(dto)2Gd2Tp4]
#mo_nigddto_150k_0m
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H40 B4 Gd2 N24 Ni O4 S4, 2(C H2 Cl2)'
_chemical_formula_sum            'C42 H44 B4 Cl4 Gd2 N24 Ni O4 S4'
_chemical_formula_weight         1635.50

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'
Gd Gd -0.1653 3.9035 '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'
S S 0.1246 0.1234 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.7538(16)
_cell_length_b                   11.475(2)
_cell_length_c                   17.902(4)
_cell_angle_alpha                79.546(3)
_cell_angle_beta                 86.774(3)
_cell_angle_gamma                72.601(3)
_cell_volume                     1494.7(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5239
_cell_measurement_theta_min      2.313
_cell_measurement_theta_max      26.220

_exptl_crystal_description       plates
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_F_000             804
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.887
_shelx_estimated_absorpt_T_min   0.761
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6664
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Apex II Quazar CCD'
_diffrn_measurement_method       'ω & φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16210
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.888
_diffrn_reflns_theta_max         26.637
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6264
_reflns_number_gt                5327
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Diamond3
_computing_publication_material  WinGX
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0208P)²+1.7373P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6264
_refine_ls_number_parameters     385
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0633
_refine_ls_wR_factor_gt          0.0592
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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 0.7512(5) 0.1253(3) 0.6219(2) 0.0169(8) Uani 1 1 d . . . . .
C2 C 0.9097(5) 0.1812(3) 0.6155(2) 0.0152(8) Uani 1 1 d . . . . .
C3 C 0.5714(10) 0.9208(6) 0.7796(4) 0.088(3) Uani 1 1 d . . . . .
H3A H 0.554575 0.995048 0.803299 0.106 Uiso 1 1 calc R U . . .
H3B H 0.688442 0.906333 0.752244 0.106 Uiso 1 1 calc R U . . .
C4 C 0.2494(5) 0.4525(4) 0.5235(2) 0.0298(11) Uani 1 1 d . . . . .
H4 H 0.183992 0.440430 0.483694 0.036 Uiso 1 1 calc R U . . .
C5 C 0.2575(5) 0.5616(4) 0.5400(2) 0.0252(10) Uani 1 1 d . . . . .
H5 H 0.198472 0.641273 0.512220 0.030 Uiso 1 1 calc R U . . .
C6 C 0.6737(5) 0.7128(4) 0.6254(2) 0.0219(9) Uani 1 1 d . . . . .
H6 H 0.615364 0.795080 0.601255 0.026 Uiso 1 1 calc R U . . .
C7 C 0.8553(5) 0.6638(4) 0.6407(2) 0.0215(9) Uani 1 1 d . . . . .
H7 H 0.946163 0.704647 0.630007 0.026 Uiso 1 1 calc R U . . .
C8 C 0.8773(5) 0.5421(4) 0.6750(2) 0.0196(9) Uani 1 1 d . . . . .
H8 H 0.989685 0.484071 0.691701 0.024 Uiso 1 1 calc R U . . .
C9 C 0.1755(5) 0.6888(4) 0.7602(2) 0.0229(9) Uani 1 1 d . . . . .
H9 H 0.109712 0.771381 0.739152 0.027 Uiso 1 1 calc R U . . .
C10 C 0.1467(5) 0.6269(4) 0.8302(2) 0.0220(9) Uani 1 1 d . . . . .
H10 H 0.059009 0.656372 0.866984 0.026 Uiso 1 1 calc R U . . .
C11 C 0.2741(5) 0.5116(4) 0.8357(2) 0.0219(9) Uani 1 1 d . . . . .
H11 H 0.288247 0.447527 0.878750 0.026 Uiso 1 1 calc R U . . .
C12 C 0.7614(5) 0.4706(4) 0.8727(2) 0.0237(9) Uani 1 1 d . . . . .
H12 H 0.784349 0.534586 0.835461 0.028 Uiso 1 1 calc R U . . .
C13 C 0.7629(6) 0.4681(4) 0.9499(2) 0.0313(11) Uani 1 1 d . . . . .
H13 H 0.786775 0.527108 0.975593 0.038 Uiso 1 1 calc R U . . .
C14 C 0.7220(6) 0.3607(4) 0.9814(2) 0.0255(10) Uani 1 1 d . . . . .
H14 H 0.711800 0.331992 1.034209 0.031 Uiso 1 1 calc R U . . .
C15 C 0.3208(5) 0.1815(4) 0.9358(2) 0.0234(9) Uani 1 1 d . . . . .
H15 H 0.310756 0.159312 0.989294 0.028 Uiso 1 1 calc R U . . .
C16 C 0.1858(5) 0.2028(4) 0.8847(2) 0.0258(10) Uani 1 1 d . . . . .
H16 H 0.065914 0.198580 0.894619 0.031 Uiso 1 1 calc R U . . .
C17 C 0.2647(5) 0.2322(4) 0.8145(2) 0.0213(9) Uani 1 1 d . . . . .
H17 H 0.204319 0.251714 0.767127 0.026 Uiso 1 1 calc R U . . .
C18 C 0.9204(5) -0.0169(4) 0.9147(2) 0.0201(9) Uani 1 1 d . . . . .
H18 H 0.924386 -0.059725 0.965574 0.024 Uiso 1 1 calc R U . . .
C19 C 1.0341(6) -0.0579(4) 0.8575(2) 0.0253(9) Uani 1 1 d . . . . .
H19 H 1.130778 -0.132442 0.860126 0.030 Uiso 1 1 calc R U . . .
C20 C 0.9756(5) 0.0344(4) 0.7950(2) 0.0204(9) Uani 1 1 d . . . . .
H21 H 1.027754 0.032366 0.745721 0.025 Uiso 1 1 calc R U . . .
C22 C 0.3577(5) 0.3626(4) 0.5777(2) 0.0246(9) Uani 1 1 d . . . . .
H22 H 0.380052 0.275829 0.580665 0.029 Uiso 1 1 calc R U . . .
Gd1 Gd 0.63436(3) 0.32641(2) 0.73565(2) 0.01201(6) Uani 1 1 d . . . . .
Ni1 Ni 1.000000 0.000000 0.500000 0.01733(16) Uani 1 2 d S . P . .
O1 O 0.6342(3) 0.1598(2) 0.66969(14) 0.0180(6) Uani 1 1 d . . . . .
O2 O 0.8996(3) 0.2607(2) 0.65561(14) 0.0172(6) Uani 1 1 d . . . . .
S1 S 0.74794(15) 0.02362(10) 0.56431(6) 0.0268(3) Uani 1 1 d . . . . .
S2 S 1.08463(13) 0.12757(9) 0.55700(6) 0.0205(2) Uani 1 1 d . . . . .
Cl1 Cl 0.40198(16) 0.95260(12) 0.71440(7) 0.0417(3) Uani 1 1 d . . . . .
Cl2 Cl 0.5843(2) 0.79490(15) 0.85105(9) 0.0709(5) Uani 1 1 d . . . . .
N1 N 0.4265(4) 0.4149(3) 0.62523(17) 0.0180(7) Uani 1 1 d . . . . .
N2 N 0.3753(4) 0.5020(3) 0.77232(17) 0.0191(7) Uani 1 1 d . . . . .
N3 N 0.3124(4) 0.6138(3) 0.72552(18) 0.0170(7) Uani 1 1 d . . . . .
N4 N 0.5924(4) 0.6247(3) 0.65046(18) 0.0175(7) Uani 1 1 d . . . . .
N5 N 0.7174(4) 0.5174(3) 0.68132(17) 0.0169(7) Uani 1 1 d . . . . .
N6 N 0.7234(4) 0.3715(3) 0.85677(17) 0.0172(7) Uani 1 1 d . . . . .
N7 N 0.6990(4) 0.3033(3) 0.92531(17) 0.0167(7) Uani 1 1 d . . . . .
N8 N 0.4700(4) 0.1970(3) 0.89858(17) 0.0174(7) Uani 1 1 d . . . . .
N9 N 0.4354(4) 0.2292(3) 0.82266(17) 0.0171(7) Uani 1 1 d . . . . .
N10 N 0.8360(4) 0.1269(3) 0.81288(16) 0.0154(7) Uani 1 1 d . . . . .
N11 N 0.8021(4) 0.0934(3) 0.88793(17) 0.0157(7) Uani 1 1 d . . . . .
N12 N 0.3619(4) 0.5401(3) 0.60162(17) 0.0182(7) Uani 1 1 d . . . . .
B1 B 0.3898(6) 0.6366(4) 0.6453(2) 0.0182(9) Uani 1 1 d . . . . .
H1 H 0.324088 0.721818 0.618963 0.022 Uiso 1 1 calc R U . . .
B2 B 0.6574(6) 0.1783(4) 0.9325(2) 0.0177(9) Uani 1 1 d . . . . .
H2 H 0.660502 0.138787 0.987176 0.021 Uiso 1 1 calc 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 1.238(4) . ?
C1 C2 1.537(5) . ?
C1 S1 1.698(4) . ?
C2 O2 1.243(4) . ?
C2 S2 1.700(4) . ?
C3 Cl1 1.719(6) . ?
C3 Cl2 1.730(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.358(6) . ?
C4 C22 1.385(6) . ?
C4 H4 0.9500 . ?
C5 N12 1.347(5) . ?
C5 H5 0.9500 . ?
C6 N4 1.343(5) . ?
C6 C7 1.374(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(5) . ?
C7 H7 0.9500 . ?
C8 N5 1.347(5) . ?
C8 H8 0.9500 . ?
C9 N3 1.351(5) . ?
C9 C10 1.367(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(6) . ?
C10 H10 0.9500 . ?
C11 N2 1.345(5) . ?
C11 H11 0.9500 . ?
C12 N6 1.337(5) . ?
C12 C13 1.378(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.377(6) . ?
C13 H13 0.9500 . ?
C14 N7 1.344(5) . ?
C14 H14 0.9500 . ?
C15 N8 1.344(5) . ?
C15 C16 1.366(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.397(6) . ?
C16 H16 0.9500 . ?
C17 N9 1.329(5) . ?
C17 H17 0.9500 . ?
C18 N11 1.345(5) . ?
C18 C19 1.368(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(5) . ?
C19 H19 0.9500 . ?
C20 N10 1.341(5) . ?
C20 H21 0.9500 . ?
C22 N1 1.341(5) . ?
C22 H22 0.9500 . ?
Gd1 O1 2.423(2) . ?
Gd1 O2 2.446(2) . ?
Gd1 N5 2.483(3) . ?
Gd1 N9 2.486(3) . ?
Gd1 N1 2.487(3) . ?
Gd1 N6 2.497(3) . ?
Gd1 N2 2.537(3) . ?
Gd1 N10 2.560(3) . ?
Ni1 S1 2.1822(11) 2_756 ?
Ni1 S1 2.1822(11) . ?
Ni1 S2 2.1924(10) . ?
Ni1 S2 2.1924(10) 2_756 ?
N1 N12 1.367(4) . ?
N2 N3 1.367(4) . ?
N3 B1 1.533(5) . ?
N4 N5 1.364(4) . ?
N4 B1 1.542(5) . ?
N6 N7 1.367(4) . ?
N7 B2 1.543(5) . ?
N8 N9 1.362(4) . ?
N8 B2 1.547(5) . ?
N10 N11 1.362(4) . ?
N11 B2 1.540(5) . ?
N12 B1 1.537(5) . ?
B1 H1 1.0000 . ?
B2 H2 1.0000 . ?

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 C2 115.9(3) . . ?
O1 C1 S1 125.2(3) . . ?
C2 C1 S1 118.9(3) . . ?
O2 C2 C1 116.1(3) . . ?
O2 C2 S2 125.6(3) . . ?
C1 C2 S2 118.3(3) . . ?
Cl1 C3 Cl2 115.6(3) . . ?
Cl1 C3 H3A 108.4 . . ?
Cl2 C3 H3A 108.4 . . ?
Cl1 C3 H3B 108.4 . . ?
Cl2 C3 H3B 108.4 . . ?
H3A C3 H3B 107.5 . . ?
C5 C4 C22 104.6(4) . . ?
C5 C4 H4 127.7 . . ?
C22 C4 H4 127.7 . . ?
N12 C5 C4 109.8(4) . . ?
N12 C5 H5 125.1 . . ?
C4 C5 H5 125.1 . . ?
N4 C6 C7 108.5(4) . . ?
N4 C6 H6 125.7 . . ?
C7 C6 H6 125.7 . . ?
C6 C7 C8 105.1(3) . . ?
C6 C7 H7 127.4 . . ?
C8 C7 H7 127.4 . . ?
N5 C8 C7 110.6(3) . . ?
N5 C8 H8 124.7 . . ?
C7 C8 H8 124.7 . . ?
N3 C9 C10 109.1(4) . . ?
N3 C9 H9 125.4 . . ?
C10 C9 H9 125.4 . . ?
C9 C10 C11 104.5(4) . . ?
C9 C10 H10 127.7 . . ?
C11 C10 H10 127.7 . . ?
N2 C11 C10 111.4(4) . . ?
N2 C11 H11 124.3 . . ?
C10 C11 H11 124.3 . . ?
N6 C12 C13 111.4(4) . . ?
N6 C12 H12 124.3 . . ?
C13 C12 H12 124.3 . . ?
C14 C13 C12 104.5(4) . . ?
C14 C13 H13 127.8 . . ?
C12 C13 H13 127.8 . . ?
N7 C14 C13 108.9(4) . . ?
N7 C14 H14 125.6 . . ?
C13 C14 H14 125.6 . . ?
N8 C15 C16 109.3(3) . . ?
N8 C15 H15 125.3 . . ?
C16 C15 H15 125.3 . . ?
C15 C16 C17 104.0(3) . . ?
C15 C16 H16 128.0 . . ?
C17 C16 H16 128.0 . . ?
N9 C17 C16 111.2(3) . . ?
N9 C17 H17 124.4 . . ?
C16 C17 H17 124.4 . . ?
N11 C18 C19 109.5(3) . . ?
N11 C18 H18 125.2 . . ?
C19 C18 H18 125.2 . . ?
C18 C19 C20 104.1(3) . . ?
C18 C19 H19 127.9 . . ?
C20 C19 H19 127.9 . . ?
N10 C20 C19 111.3(4) . . ?
N10 C20 H21 124.4 . . ?
C19 C20 H21 124.4 . . ?
N1 C22 C4 110.7(4) . . ?
N1 C22 H22 124.7 . . ?
C4 C22 H22 124.7 . . ?
O1 Gd1 O2 65.30(8) . . ?
O1 Gd1 N5 126.61(9) . . ?
O2 Gd1 N5 74.08(9) . . ?
O1 Gd1 N9 80.65(9) . . ?
O2 Gd1 N9 138.03(9) . . ?
N5 Gd1 N9 147.78(10) . . ?
O1 Gd1 N1 71.70(9) . . ?
O2 Gd1 N1 93.31(9) . . ?
N5 Gd1 N1 77.84(10) . . ?
N9 Gd1 N1 98.73(10) . . ?
O1 Gd1 N6 143.36(10) . . ?
O2 Gd1 N6 110.61(9) . . ?
N5 Gd1 N6 82.27(10) . . ?
N9 Gd1 N6 82.17(10) . . ?
N1 Gd1 N6 143.20(10) . . ?
O1 Gd1 N2 130.62(9) . . ?
O2 Gd1 N2 148.21(9) . . ?
N5 Gd1 N2 75.34(10) . . ?
N9 Gd1 N2 73.23(10) . . ?
N1 Gd1 N2 71.84(10) . . ?
N6 Gd1 N2 73.32(10) . . ?
O1 Gd1 N10 73.55(9) . . ?
O2 Gd1 N10 74.82(9) . . ?
N5 Gd1 N10 127.33(10) . . ?
N9 Gd1 N10 72.44(10) . . ?
N1 Gd1 N10 145.11(10) . . ?
N6 Gd1 N10 70.48(10) . . ?
N2 Gd1 N10 132.59(10) . . ?
S1 Ni1 S1 180.00(6) 2_756 . ?
S1 Ni1 S2 87.28(4) 2_756 . ?
S1 Ni1 S2 92.72(4) . . ?
S1 Ni1 S2 92.72(4) 2_756 2_756 ?
S1 Ni1 S2 87.28(4) . 2_756 ?
S2 Ni1 S2 180.00(4) . 2_756 ?
C1 O1 Gd1 121.5(2) . . ?
C2 O2 Gd1 120.6(2) . . ?
C1 S1 Ni1 104.95(14) . . ?
C2 S2 Ni1 104.90(13) . . ?
C22 N1 N12 106.3(3) . . ?
C22 N1 Gd1 132.6(3) . . ?
N12 N1 Gd1 121.1(2) . . ?
C11 N2 N3 105.5(3) . . ?
C11 N2 Gd1 131.8(3) . . ?
N3 N2 Gd1 122.7(2) . . ?
C9 N3 N2 109.5(3) . . ?
C9 N3 B1 129.5(3) . . ?
N2 N3 B1 120.9(3) . . ?
C6 N4 N5 109.9(3) . . ?
C6 N4 B1 127.2(3) . . ?
N5 N4 B1 123.0(3) . . ?
C8 N5 N4 105.9(3) . . ?
C8 N5 Gd1 131.8(3) . . ?
N4 N5 Gd1 122.3(2) . . ?
C12 N6 N7 105.9(3) . . ?
C12 N6 Gd1 131.5(3) . . ?
N7 N6 Gd1 121.2(2) . . ?
C14 N7 N6 109.4(3) . . ?
C14 N7 B2 128.0(3) . . ?
N6 N7 B2 122.6(3) . . ?
C15 N8 N9 109.4(3) . . ?
C15 N8 B2 127.7(3) . . ?
N9 N8 B2 122.9(3) . . ?
C17 N9 N8 106.1(3) . . ?
C17 N9 Gd1 130.3(3) . . ?
N8 N9 Gd1 120.6(2) . . ?
C20 N10 N11 105.8(3) . . ?
C20 N10 Gd1 133.5(2) . . ?
N11 N10 Gd1 120.5(2) . . ?
C18 N11 N10 109.3(3) . . ?
C18 N11 B2 128.0(3) . . ?
N10 N11 B2 122.6(3) . . ?
C5 N12 N1 108.5(3) . . ?
C5 N12 B1 127.2(3) . . ?
N1 N12 B1 123.9(3) . . ?
N3 B1 N12 108.0(3) . . ?
N3 B1 N4 109.5(3) . . ?
N12 B1 N4 110.8(3) . . ?
N3 B1 H1 109.5 . . ?
N12 B1 H1 109.5 . . ?
N4 B1 H1 109.5 . . ?
N11 B2 N7 108.5(3) . . ?
N11 B2 N8 108.5(3) . . ?
N7 B2 N8 110.9(3) . . ?
N11 B2 H2 109.7 . . ?
N7 B2 H2 109.7 . . ?
N8 B2 H2 109.7 . . ?

_refine_diff_density_max         1.453
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.126

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1889410'
loop_
_audit_author_name
_audit_author_address
'Haralampos Miras' 'University of Glasgow'
_audit_update_record             
;
2019-01-30 deposited with the CCDC.	2019-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C40 H40 B4 N24 Ni O4 S4 Y2, C10 H10 Co, C2 H3 N'
_chemical_formula_sum            'C52 H53 B4 Co N25 Ni O4 S4 Y2'
_chemical_formula_weight         1559.13

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   21.452(3)
_cell_length_b                   18.321(3)
_cell_length_c                   18.014(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.699(2)
_cell_angle_gamma                90
_cell_volume                     6482.9(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7387
_cell_measurement_theta_min      2.205
_cell_measurement_theta_max      25.259

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_F_000             3156
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.504
_shelx_estimated_absorpt_T_min   0.661
_shelx_estimated_absorpt_T_max   0.788
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6735
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Apex II Quazar CCD'
_diffrn_measurement_method       'ω & φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            108563
_diffrn_reflns_av_unetI/netI     0.0825
_diffrn_reflns_av_R_equivalents  0.1331
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.037
_diffrn_reflns_theta_max         26.684
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13599
_reflns_number_gt                8707
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Diamond3
_computing_publication_material  WinGX
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0468P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13599
_refine_ls_number_parameters     839
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1094
_refine_ls_wR_factor_gt          0.0869
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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 0.2208(2) 0.7952(2) 0.2693(3) 0.0193(10) Uani 1 1 d . . . . .
H1 H 0.268209 0.804921 0.288501 0.023 Uiso 1 1 calc R U . . .
C2 C 0.1823(2) 0.7617(2) 0.1950(3) 0.0240(11) Uani 1 1 d . . . . .
H2 H 0.197646 0.744508 0.155519 0.029 Uiso 1 1 calc R U . . .
C3 C 0.1178(2) 0.7591(2) 0.1921(2) 0.0203(10) Uani 1 1 d . . . . .
H3 H 0.079145 0.739327 0.149030 0.024 Uiso 1 1 calc R U . . .
C5 C 0.0305(2) 0.6951(3) 0.3667(3) 0.0291(12) Uani 1 1 d . . . . .
H5 H -0.013700 0.683947 0.327356 0.035 Uiso 1 1 calc R U . . .
C6 C 0.0624(3) 0.6600(3) 0.4388(3) 0.0345(13) Uani 1 1 d . . . . .
H6 H 0.045527 0.620744 0.459725 0.041 Uiso 1 1 calc R U . . .
C7 C 0.1253(2) 0.6944(2) 0.4750(3) 0.0229(10) Uani 1 1 d . . . . .
H7 H 0.159600 0.681667 0.526231 0.027 Uiso 1 1 calc R U . . .
C8 C 0.0014(2) 0.9246(3) 0.2795(3) 0.0253(11) Uani 1 1 d . . . . .
H8 H -0.042132 0.912807 0.239144 0.030 Uiso 1 1 calc R U . . .
C9 C 0.0202(2) 0.9909(3) 0.3167(3) 0.0257(11) Uani 1 1 d . . . . .
H9 H -0.006899 1.033690 0.307556 0.031 Uiso 1 1 calc R U . . .
C10 C 0.0878(2) 0.9820(2) 0.3709(3) 0.0208(10) Uani 1 1 d . . . . .
H10 H 0.114928 1.018945 0.406076 0.025 Uiso 1 1 calc R U . . .
C11 C 0.0715(2) 0.8635(2) 0.5110(3) 0.0203(10) Uani 1 1 d . . . . .
H11 H 0.044077 0.831828 0.468713 0.024 Uiso 1 1 calc R U . . .
C12 C 0.0474(2) 0.9067(3) 0.5568(3) 0.0264(11) Uani 1 1 d . . . . .
H12 H 0.001775 0.910775 0.552121 0.032 Uiso 1 1 calc R U . . .
C13 C 0.1038(2) 0.9425(2) 0.6105(3) 0.0218(10) Uani 1 1 d . . . . .
H13 H 0.104417 0.976586 0.650507 0.026 Uiso 1 1 calc R U . . .
C15 C 0.2704(2) 1.0665(2) 0.5913(3) 0.0209(10) Uani 1 1 d . . . . .
H15 H 0.277004 1.095862 0.637331 0.025 Uiso 1 1 calc R U . . .
C16 C 0.2819(2) 1.0878(2) 0.5257(3) 0.0231(11) Uani 1 1 d . . . . .
H16 H 0.297457 1.134101 0.516590 0.028 Uiso 1 1 calc R U . . .
C17 C 0.2663(2) 1.0278(2) 0.4751(3) 0.0194(10) Uani 1 1 d . . . . .
H17 H 0.270135 1.026103 0.424356 0.023 Uiso 1 1 calc R U . . .
C18 C 0.3199(2) 0.8559(2) 0.7358(3) 0.0206(10) Uani 1 1 d . . . . .
H18 H 0.324919 0.877863 0.785639 0.025 Uiso 1 1 calc R U . . .
C19 C 0.3532(2) 0.7951(2) 0.7273(3) 0.0227(11) Uani 1 1 d . . . . .
H19 H 0.385394 0.766652 0.769411 0.027 Uiso 1 1 calc R U . . .
C20 C 0.3299(2) 0.7834(2) 0.6440(3) 0.0189(10) Uani 1 1 d . . . . .
H20 H 0.344419 0.744529 0.619747 0.023 Uiso 1 1 calc R U . . .
C21 C 0.3399(2) 0.7609(2) 0.4572(2) 0.0139(9) Uani 1 1 d . . . . .
C22 C 0.3503(2) 0.8346(2) 0.4341(2) 0.0125(9) Uani 1 1 d . . . . .
C23 C 0.6004(2) 0.7366(2) 0.3912(2) 0.0137(9) Uani 1 1 d . . . . .
C24 C 0.6005(2) 0.6681(2) 0.4348(2) 0.0160(9) Uani 1 1 d . . . . .
C25 C 0.7346(2) 0.7469(2) 0.5778(3) 0.0239(11) Uani 1 1 d . . . . .
H25 H 0.690873 0.729698 0.571139 0.029 Uiso 1 1 calc R U . . .
C26 C 0.7740(2) 0.7951(2) 0.6382(3) 0.0273(11) Uani 1 1 d . . . . .
H26 H 0.762539 0.817162 0.678767 0.033 Uiso 1 1 calc R U . . .
C27 C 0.8327(2) 0.8039(2) 0.6267(3) 0.0245(11) Uani 1 1 d . . . . .
H27 H 0.870390 0.833279 0.658706 0.029 Uiso 1 1 calc R U . . .
C29 C 0.8816(2) 0.8316(3) 0.4053(3) 0.0313(12) Uani 1 1 d . . . . .
H29 H 0.923348 0.856616 0.432876 0.038 Uiso 1 1 calc R U . . .
C30 C 0.8393(2) 0.8406(3) 0.3251(3) 0.0274(11) Uani 1 1 d . . . . .
H30 H 0.845387 0.872083 0.286607 0.033 Uiso 1 1 calc R U . . .
C31 C 0.7860(2) 0.7934(2) 0.3134(3) 0.0194(10) Uani 1 1 d . . . . .
H31 H 0.747830 0.787497 0.263345 0.023 Uiso 1 1 calc R U . . .
C32 C 0.9590(2) 0.6369(3) 0.5625(3) 0.0268(11) Uani 1 1 d . . . . .
H32 H 1.001592 0.660964 0.587322 0.032 Uiso 1 1 calc R U . . .
C33 C 0.9501(2) 0.5630(3) 0.5545(3) 0.0296(12) Uani 1 1 d . . . . .
H33 H 0.984186 0.526275 0.572010 0.036 Uiso 1 1 calc R U . . .
C34 C 0.8805(2) 0.5537(2) 0.5153(3) 0.0220(10) Uani 1 1 d . . . . .
H34 H 0.858469 0.507712 0.500979 0.026 Uiso 1 1 calc R U . . .
C35 C 0.8692(2) 0.6198(2) 0.3397(2) 0.0187(10) Uani 1 1 d . . . . .
H35 H 0.894594 0.660425 0.369462 0.022 Uiso 1 1 calc R U . . .
C36 C 0.8943(2) 0.5673(2) 0.3036(3) 0.0224(10) Uani 1 1 d . . . . .
H36 H 0.938529 0.564858 0.303461 0.027 Uiso 1 1 calc R U . . .
C37 C 0.8414(2) 0.5195(2) 0.2680(3) 0.0220(10) Uani 1 1 d . . . . .
H37 H 0.842519 0.476852 0.238623 0.026 Uiso 1 1 calc R U . . .
C39 C 0.6192(2) 0.5760(3) 0.1390(3) 0.0249(11) Uani 1 1 d . . . . .
H39 H 0.612598 0.540322 0.098270 0.030 Uiso 1 1 calc R U . . .
C40 C 0.5846(2) 0.6410(3) 0.1277(3) 0.0310(12) Uani 1 1 d . . . . .
H40 H 0.550209 0.659284 0.079106 0.037 Uiso 1 1 calc R U . . .
C41 C 0.6111(2) 0.6734(3) 0.2029(3) 0.0248(11) Uani 1 1 d . . . . .
H41 H 0.596761 0.719444 0.214588 0.030 Uiso 1 1 calc R U . . .
C42 C 0.6973(2) 0.4097(2) 0.3462(3) 0.0229(11) Uani 1 1 d . . . . .
H42 H 0.689734 0.369516 0.310298 0.027 Uiso 1 1 calc R U . . .
C43 C 0.6978(2) 0.4071(2) 0.4230(3) 0.0273(11) Uani 1 1 d . . . . .
H43 H 0.690989 0.365608 0.450513 0.033 Uiso 1 1 calc R U . . .
C44 C 0.7103(2) 0.4778(2) 0.4509(3) 0.0214(10) Uani 1 1 d . . . . .
H44 H 0.713355 0.493185 0.502660 0.026 Uiso 1 1 calc R U . . .
C45 C 0.4842(2) 0.5827(2) 0.2487(3) 0.0251(11) Uani 1 1 d . . . . .
H45 H 0.480303 0.625446 0.276340 0.030 Uiso 1 1 calc R U . . .
C46 C 0.5426(2) 0.5373(2) 0.2700(3) 0.0247(11) Uani 1 1 d . . . . .
H46 H 0.584780 0.544310 0.315026 0.030 Uiso 1 1 calc R U . . .
C47 C 0.5276(2) 0.4803(3) 0.2132(3) 0.0254(11) Uani 1 1 d . . . . .
H47 H 0.558010 0.442683 0.212886 0.030 Uiso 1 1 calc R U . . .
C48 C 0.4594(2) 0.4885(2) 0.1567(3) 0.0227(11) Uani 1 1 d . . . . .
H48 H 0.435879 0.457020 0.112324 0.027 Uiso 1 1 calc R U . . .
C49 C 0.4325(2) 0.5517(2) 0.1777(3) 0.0229(10) Uani 1 1 d . . . . .
H49 H 0.387785 0.570392 0.149611 0.027 Uiso 1 1 calc R U . . .
C50 C 0.4979(3) 0.4419(3) 0.3871(3) 0.0390(14) Uani 1 1 d . . . . .
H50 H 0.540954 0.452639 0.429047 0.047 Uiso 1 1 calc R U . . .
C51 C 0.4379(3) 0.4826(3) 0.3681(3) 0.0339(13) Uani 1 1 d . . . . .
H51 H 0.433181 0.525329 0.395252 0.041 Uiso 1 1 calc R U . . .
C52 C 0.3856(2) 0.4485(3) 0.3014(3) 0.0265(11) Uani 1 1 d . . . . .
H52 H 0.339765 0.464510 0.275868 0.032 Uiso 1 1 calc R U . . .
C53 C 0.4135(2) 0.3866(3) 0.2793(3) 0.0297(12) Uani 1 1 d . . . . .
H53 H 0.389803 0.353804 0.236330 0.036 Uiso 1 1 calc R U . . .
C54 C 0.4830(3) 0.3823(3) 0.3328(3) 0.0373(13) Uani 1 1 d . . . . .
H54 H 0.514267 0.345776 0.332256 0.045 Uiso 1 1 calc R U . . .
C55 C 0.1950(3) 0.6136(3) 0.3415(3) 0.0556(17) Uani 1 1 d . . . . .
H55A H 0.195794 0.635083 0.292048 0.083 Uiso 1 1 calc R U . . .
H55B H 0.238652 0.622578 0.387038 0.083 Uiso 1 1 calc R U . . .
H55C H 0.158245 0.635976 0.352911 0.083 Uiso 1 1 calc R U . . .
C56 C 0.1836(3) 0.5371(3) 0.3305(3) 0.0459(15) Uani 1 1 d . . . . .
B1 B 0.0591(2) 0.7984(3) 0.2869(3) 0.0216(12) Uani 1 1 d . . . . .
H1A H 0.015546 0.784449 0.241062 0.026 Uiso 1 1 calc R U . . .
B2 B 0.2312(2) 0.9466(3) 0.6380(3) 0.0176(11) Uani 1 1 d . . . . .
H2A H 0.237211 0.974331 0.688221 0.021 Uiso 1 1 calc R U . . .
B3 B 0.8818(3) 0.7527(3) 0.5272(3) 0.0213(12) Uani 1 1 d . . . . .
H3A H 0.924102 0.779928 0.561177 0.026 Uiso 1 1 calc R U . . .
B4 B 0.7165(2) 0.5104(3) 0.2554(3) 0.0178(11) Uani 1 1 d . . . . .
H4 H 0.710369 0.470546 0.215194 0.021 Uiso 1 1 calc R U . . .
Co Co 0.46413(3) 0.47836(3) 0.27169(4) 0.01970(15) Uani 1 1 d . . . . .
N1 N 0.18246(17) 0.81171(19) 0.3092(2) 0.0170(8) Uani 1 1 d . . . . .
N2 N 0.11794(17) 0.78930(19) 0.2605(2) 0.0180(8) Uani 1 1 d . . . . .
N3 N 0.13077(16) 0.74779(19) 0.4277(2) 0.0156(8) Uani 1 1 d . . . . .
N4 N 0.07121(17) 0.74790(19) 0.3599(2) 0.0186(8) Uani 1 1 d . . . . .
N5 N 0.05510(17) 0.8786(2) 0.3098(2) 0.0179(8) Uani 1 1 d . . . . .
N6 N 0.10912(17) 0.91439(18) 0.3667(2) 0.0155(8) Uani 1 1 d . . . . .
N7 N 0.13866(16) 0.87241(19) 0.5343(2) 0.0161(8) Uani 1 1 d . . . . .
N8 N 0.15769(17) 0.92092(19) 0.5966(2) 0.0167(8) Uani 1 1 d . . . . .
N9 N 0.24806(17) 0.99657(18) 0.5803(2) 0.0155(8) Uani 1 1 d . . . . .
N10 N 0.24505(17) 0.97225(18) 0.5074(2) 0.0156(8) Uani 1 1 d . . . . .
N11 N 0.27865(16) 0.87965(18) 0.6610(2) 0.0147(8) Uani 1 1 d . . . . .
N12 N 0.28426(17) 0.83452(18) 0.6028(2) 0.0146(8) Uani 1 1 d . . . . .
N13 N 0.76654(18) 0.72814(19) 0.5303(2) 0.0190(8) Uani 1 1 d . . . . .
N14 N 0.82791(18) 0.76371(19) 0.5621(2) 0.0204(8) Uani 1 1 d . . . . .
N15 N 0.85473(17) 0.78160(18) 0.4391(2) 0.0182(8) Uani 1 1 d . . . . .
N16 N 0.79462(17) 0.75720(18) 0.3812(2) 0.0162(8) Uani 1 1 d . . . . .
N17 N 0.89819(17) 0.6702(2) 0.5298(2) 0.0209(9) Uani 1 1 d . . . . .
N18 N 0.84796(17) 0.61817(19) 0.5001(2) 0.0187(8) Uani 1 1 d . . . . .
N19 N 0.80469(17) 0.60604(18) 0.3273(2) 0.0163(8) Uani 1 1 d . . . . .
N20 N 0.78772(17) 0.54332(18) 0.2818(2) 0.0160(8) Uani 1 1 d . . . . .
N21 N 0.66379(17) 0.57081(19) 0.21633(19) 0.0160(8) Uani 1 1 d . . . . .
N22 N 0.65963(17) 0.63214(18) 0.2578(2) 0.0167(8) Uani 1 1 d . . . . .
N23 N 0.70941(16) 0.47893(18) 0.3309(2) 0.0154(8) Uani 1 1 d . . . . .
N24 N 0.71743(17) 0.52193(18) 0.3962(2) 0.0159(8) Uani 1 1 d . . . . .
N25 N 0.1733(4) 0.4770(3) 0.3208(3) 0.097(2) Uani 1 1 d . . . . .
Ni1 Ni 0.47363(3) 0.74968(3) 0.43197(3) 0.01367(12) Uani 1 1 d . . . . .
O1 O 0.28537(13) 0.74867(14) 0.46863(16) 0.0152(6) Uani 1 1 d . . . . .
O2 O 0.30588(13) 0.88273(15) 0.42948(16) 0.0155(6) Uani 1 1 d . . . . .
O3 O 0.64782(13) 0.74586(15) 0.36701(17) 0.0168(6) Uani 1 1 d . . . . .
O4 O 0.64917(14) 0.62420(15) 0.44631(17) 0.0187(7) Uani 1 1 d . . . . .
S1 S 0.40005(5) 0.69542(6) 0.46772(7) 0.0180(2) Uani 1 1 d . . . . .
S2 S 0.41892(5) 0.85221(6) 0.41096(7) 0.0175(2) Uani 1 1 d . . . . .
S3 S 0.53800(5) 0.79923(6) 0.37904(7) 0.0195(3) Uani 1 1 d . . . . .
S4 S 0.53658(5) 0.65270(6) 0.46648(7) 0.0199(2) Uani 1 1 d . . . . .
Y1 Y 0.21334(2) 0.84811(2) 0.45552(2) 0.01121(10) Uani 1 1 d . . . . .
Y2 Y 0.73373(2) 0.65412(2) 0.40248(2) 0.01256(10) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.328(5) . ?
C1 C2 1.400(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.364(6) . ?
C2 H2 0.9500 . ?
C3 N2 1.350(5) . ?
C3 H3 0.9500 . ?
C5 N4 1.341(5) . ?
C5 C6 1.361(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.391(6) . ?
C6 H6 0.9500 . ?
C7 N3 1.332(5) . ?
C7 H7 0.9500 . ?
C8 N5 1.352(5) . ?
C8 C9 1.367(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(6) . ?
C9 H9 0.9500 . ?
C10 N6 1.332(5) . ?
C10 H10 0.9500 . ?
C11 N7 1.339(5) . ?
C11 C12 1.386(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.374(6) . ?
C12 H12 0.9500 . ?
C13 N8 1.337(5) . ?
C13 H13 0.9500 . ?
C15 N9 1.355(5) . ?
C15 C16 1.358(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(6) . ?
C16 H16 0.9500 . ?
C17 N10 1.341(5) . ?
C17 H17 0.9500 . ?
C18 N11 1.352(5) . ?
C18 C19 1.364(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.395(6) . ?
C19 H19 0.9500 . ?
C20 N12 1.344(5) . ?
C20 H20 0.9500 . ?
C21 O1 1.285(4) . ?
C21 C22 1.456(5) . ?
C21 S1 1.716(4) . ?
C22 O2 1.277(4) . ?
C22 S2 1.713(4) . ?
C23 O3 1.270(5) . ?
C23 C24 1.479(5) . ?
C23 S3 1.708(4) . ?
C24 O4 1.268(5) . ?
C24 S4 1.707(4) . ?
C25 N13 1.339(5) . ?
C25 C26 1.393(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.365(6) . ?
C26 H26 0.9500 . ?
C27 N14 1.344(5) . ?
C27 H27 0.9500 . ?
C29 N15 1.350(5) . ?
C29 C30 1.373(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.381(6) . ?
C30 H30 0.9500 . ?
C31 N16 1.335(5) . ?
C31 H31 0.9500 . ?
C32 N17 1.342(5) . ?
C32 C33 1.365(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(6) . ?
C33 H33 0.9500 . ?
C34 N18 1.342(5) . ?
C34 H34 0.9500 . ?
C35 N19 1.334(5) . ?
C35 C36 1.388(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.370(6) . ?
C36 H36 0.9500 . ?
C37 N20 1.345(5) . ?
C37 H37 0.9500 . ?
C39 N21 1.339(5) . ?
C39 C40 1.375(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.375(6) . ?
C40 H40 0.9500 . ?
C41 N22 1.344(5) . ?
C41 H41 0.9500 . ?
C42 N23 1.345(5) . ?
C42 C43 1.380(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.377(6) . ?
C43 H43 0.9500 . ?
C44 N24 1.331(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.423(6) . ?
C45 C49 1.431(6) . ?
C45 Co 2.038(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.405(6) . ?
C46 Co 2.011(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.415(6) . ?
C47 Co 2.029(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.412(6) . ?
C48 Co 2.042(4) . ?
C48 H48 0.9500 . ?
C49 Co 2.052(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.405(7) . ?
C50 C54 1.414(7) . ?
C50 Co 2.020(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.418(6) . ?
C51 Co 2.031(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.410(6) . ?
C52 Co 2.036(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.416(7) . ?
C53 Co 2.036(5) . ?
C53 H53 0.9500 . ?
C54 Co 2.028(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.423(7) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 N25 1.124(7) . ?
B1 N2 1.525(6) . ?
B1 N5 1.538(6) . ?
B1 N4 1.543(6) . ?
B1 H1A 1.0000 . ?
B2 N8 1.524(6) . ?
B2 N9 1.532(6) . ?
B2 N11 1.540(6) . ?
B2 H2A 1.0000 . ?
B3 N14 1.536(6) . ?
B3 N15 1.548(6) . ?
B3 N17 1.548(6) . ?
B3 H3A 1.0000 . ?
B4 N20 1.530(6) . ?
B4 N21 1.536(6) . ?
B4 N23 1.540(6) . ?
B4 H4 1.0000 . ?
N1 N2 1.370(4) . ?
N1 Y1 2.535(3) . ?
N3 N4 1.367(4) . ?
N3 Y1 2.460(3) . ?
N5 N6 1.367(5) . ?
N6 Y1 2.482(3) . ?
N7 N8 1.359(4) . ?
N7 Y1 2.570(3) . ?
N9 N10 1.364(4) . ?
N10 Y1 2.449(3) . ?
N11 N12 1.379(4) . ?
N12 Y1 2.483(3) . ?
N13 N14 1.371(5) . ?
N13 Y2 2.516(3) . ?
N15 N16 1.367(4) . ?
N16 Y2 2.413(3) . ?
N17 N18 1.375(5) . ?
N18 Y2 2.463(3) . ?
N19 N20 1.373(4) . ?
N19 Y2 2.566(3) . ?
N21 N22 1.372(4) . ?
N22 Y2 2.480(3) . ?
N23 N24 1.367(4) . ?
N24 Y2 2.443(3) . ?
Ni1 S2 2.1662(12) . ?
Ni1 S4 2.1662(12) . ?
Ni1 S3 2.1677(12) . ?
Ni1 S1 2.1705(12) . ?
O1 Y1 2.339(3) . ?
O2 Y1 2.305(3) . ?
O3 Y2 2.384(3) . ?
O4 Y2 2.316(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
N1 C1 C2 111.2(4) . . ?
N1 C1 H1 124.4 . . ?
C2 C1 H1 124.4 . . ?
C3 C2 C1 104.6(4) . . ?
C3 C2 H2 127.7 . . ?
C1 C2 H2 127.7 . . ?
N2 C3 C2 108.7(4) . . ?
N2 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
N4 C5 C6 109.3(4) . . ?
N4 C5 H5 125.4 . . ?
C6 C5 H5 125.4 . . ?
C5 C6 C7 104.8(4) . . ?
C5 C6 H6 127.6 . . ?
C7 C6 H6 127.6 . . ?
N3 C7 C6 110.5(4) . . ?
N3 C7 H7 124.7 . . ?
C6 C7 H7 124.7 . . ?
N5 C8 C9 108.7(4) . . ?
N5 C8 H8 125.6 . . ?
C9 C8 H8 125.6 . . ?
C8 C9 C10 104.9(4) . . ?
C8 C9 H9 127.5 . . ?
C10 C9 H9 127.5 . . ?
N6 C10 C9 110.7(4) . . ?
N6 C10 H10 124.7 . . ?
C9 C10 H10 124.7 . . ?
N7 C11 C12 110.9(4) . . ?
N7 C11 H11 124.6 . . ?
C12 C11 H11 124.6 . . ?
C13 C12 C11 104.9(4) . . ?
C13 C12 H12 127.5 . . ?
C11 C12 H12 127.5 . . ?
N8 C13 C12 108.1(4) . . ?
N8 C13 H13 125.9 . . ?
C12 C13 H13 125.9 . . ?
N9 C15 C16 108.8(4) . . ?
N9 C15 H15 125.6 . . ?
C16 C15 H15 125.6 . . ?
C15 C16 C17 105.4(4) . . ?
C15 C16 H16 127.3 . . ?
C17 C16 H16 127.3 . . ?
N10 C17 C16 110.6(4) . . ?
N10 C17 H17 124.7 . . ?
C16 C17 H17 124.7 . . ?
N11 C18 C19 108.3(4) . . ?
N11 C18 H18 125.8 . . ?
C19 C18 H18 125.8 . . ?
C18 C19 C20 105.6(4) . . ?
C18 C19 H19 127.2 . . ?
C20 C19 H19 127.2 . . ?
N12 C20 C19 110.7(4) . . ?
N12 C20 H20 124.7 . . ?
C19 C20 H20 124.7 . . ?
O1 C21 C22 117.5(4) . . ?
O1 C21 S1 123.5(3) . . ?
C22 C21 S1 118.9(3) . . ?
O2 C22 C21 117.5(3) . . ?
O2 C22 S2 123.1(3) . . ?
C21 C22 S2 119.4(3) . . ?
O3 C23 C24 117.7(3) . . ?
O3 C23 S3 124.1(3) . . ?
C24 C23 S3 118.2(3) . . ?
O4 C24 C23 116.8(4) . . ?
O4 C24 S4 124.0(3) . . ?
C23 C24 S4 119.2(3) . . ?
N13 C25 C26 110.9(4) . . ?
N13 C25 H25 124.6 . . ?
C26 C25 H25 124.6 . . ?
C27 C26 C25 105.3(4) . . ?
C27 C26 H26 127.4 . . ?
C25 C26 H26 127.4 . . ?
N14 C27 C26 108.2(4) . . ?
N14 C27 H27 125.9 . . ?
C26 C27 H27 125.9 . . ?
N15 C29 C30 109.6(4) . . ?
N15 C29 H29 125.2 . . ?
C30 C29 H29 125.2 . . ?
C29 C30 C31 103.9(4) . . ?
C29 C30 H30 128.0 . . ?
C31 C30 H30 128.0 . . ?
N16 C31 C30 111.7(4) . . ?
N16 C31 H31 124.1 . . ?
C30 C31 H31 124.1 . . ?
N17 C32 C33 109.6(4) . . ?
N17 C32 H32 125.2 . . ?
C33 C32 H32 125.2 . . ?
C32 C33 C34 104.6(4) . . ?
C32 C33 H33 127.7 . . ?
C34 C33 H33 127.7 . . ?
N18 C34 C33 111.2(4) . . ?
N18 C34 H34 124.4 . . ?
C33 C34 H34 124.4 . . ?
N19 C35 C36 111.2(4) . . ?
N19 C35 H35 124.4 . . ?
C36 C35 H35 124.4 . . ?
C37 C36 C35 104.9(4) . . ?
C37 C36 H36 127.6 . . ?
C35 C36 H36 127.6 . . ?
N20 C37 C36 108.5(4) . . ?
N20 C37 H37 125.8 . . ?
C36 C37 H37 125.8 . . ?
N21 C39 C40 109.5(4) . . ?
N21 C39 H39 125.3 . . ?
C40 C39 H39 125.3 . . ?
C39 C40 C41 104.1(4) . . ?
C39 C40 H40 128.0 . . ?
C41 C40 H40 128.0 . . ?
N22 C41 C40 111.9(4) . . ?
N22 C41 H41 124.0 . . ?
C40 C41 H41 124.0 . . ?
N23 C42 C43 108.3(4) . . ?
N23 C42 H42 125.9 . . ?
C43 C42 H42 125.9 . . ?
C44 C43 C42 104.8(4) . . ?
C44 C43 H43 127.6 . . ?
C42 C43 H43 127.6 . . ?
N24 C44 C43 111.3(4) . . ?
N24 C44 H44 124.3 . . ?
C43 C44 H44 124.3 . . ?
C46 C45 C49 107.0(4) . . ?
C46 C45 Co 68.4(2) . . ?
C49 C45 Co 70.0(2) . . ?
C46 C45 H45 126.5 . . ?
C49 C45 H45 126.5 . . ?
Co C45 H45 126.6 . . ?
C47 C46 C45 108.6(4) . . ?
C47 C46 Co 70.3(3) . . ?
C45 C46 Co 70.5(2) . . ?
C47 C46 H46 125.7 . . ?
C45 C46 H46 125.7 . . ?
Co C46 H46 125.1 . . ?
C46 C47 C48 108.2(4) . . ?
C46 C47 Co 69.0(3) . . ?
C48 C47 Co 70.1(2) . . ?
C46 C47 H47 125.9 . . ?
C48 C47 H47 125.9 . . ?
Co C47 H47 126.6 . . ?
C49 C48 C47 108.1(4) . . ?
C49 C48 Co 70.2(2) . . ?
C47 C48 Co 69.2(3) . . ?
C49 C48 H48 125.9 . . ?
C47 C48 H48 125.9 . . ?
Co C48 H48 126.2 . . ?
C48 C49 C45 108.1(4) . . ?
C48 C49 Co 69.4(2) . . ?
C45 C49 Co 69.0(3) . . ?
C48 C49 H49 126.0 . . ?
C45 C49 H49 126.0 . . ?
Co C49 H49 127.2 . . ?
C51 C50 C54 108.2(5) . . ?
C51 C50 Co 70.2(3) . . ?
C54 C50 Co 69.9(3) . . ?
C51 C50 H50 125.9 . . ?
C54 C50 H50 125.9 . . ?
Co C50 H50 125.6 . . ?
C50 C51 C52 107.9(5) . . ?
C50 C51 Co 69.3(3) . . ?
C52 C51 Co 69.8(3) . . ?
C50 C51 H51 126.1 . . ?
C52 C51 H51 126.1 . . ?
Co C51 H51 126.5 . . ?
C53 C52 C51 108.3(4) . . ?
C53 C52 Co 69.7(3) . . ?
C51 C52 Co 69.4(3) . . ?
C53 C52 H52 125.9 . . ?
C51 C52 H52 125.9 . . ?
Co C52 H52 126.5 . . ?
C52 C53 C54 107.6(5) . . ?
C52 C53 Co 69.7(3) . . ?
C54 C53 Co 69.3(3) . . ?
C52 C53 H53 126.2 . . ?
C54 C53 H53 126.2 . . ?
Co C53 H53 126.3 . . ?
C50 C54 C53 108.1(5) . . ?
C50 C54 Co 69.2(3) . . ?
C53 C54 Co 69.9(3) . . ?
C50 C54 H54 126.0 . . ?
C53 C54 H54 126.0 . . ?
Co C54 H54 126.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N25 C56 C55 178.6(9) . . ?
N2 B1 N5 109.3(4) . . ?
N2 B1 N4 108.8(4) . . ?
N5 B1 N4 110.6(4) . . ?
N2 B1 H1A 109.3 . . ?
N5 B1 H1A 109.3 . . ?
N4 B1 H1A 109.3 . . ?
N8 B2 N9 109.4(4) . . ?
N8 B2 N11 109.1(4) . . ?
N9 B2 N11 110.4(3) . . ?
N8 B2 H2A 109.3 . . ?
N9 B2 H2A 109.3 . . ?
N11 B2 H2A 109.3 . . ?
N14 B3 N15 109.9(4) . . ?
N14 B3 N17 108.4(4) . . ?
N15 B3 N17 110.6(4) . . ?
N14 B3 H3A 109.3 . . ?
N15 B3 H3A 109.3 . . ?
N17 B3 H3A 109.3 . . ?
N20 B4 N21 108.5(3) . . ?
N20 B4 N23 108.3(3) . . ?
N21 B4 N23 111.1(3) . . ?
N20 B4 H4 109.6 . . ?
N21 B4 H4 109.6 . . ?
N23 B4 H4 109.6 . . ?
C46 Co C50 103.7(2) . . ?
C46 Co C54 119.2(2) . . ?
C50 Co C54 40.9(2) . . ?
C46 Co C47 40.70(17) . . ?
C50 Co C47 120.1(2) . . ?
C54 Co C47 105.5(2) . . ?
C46 Co C51 121.0(2) . . ?
C50 Co C51 40.6(2) . . ?
C54 Co C51 68.4(2) . . ?
C47 Co C51 156.6(2) . . ?
C46 Co C52 159.17(18) . . ?
C50 Co C52 68.5(2) . . ?
C54 Co C52 68.3(2) . . ?
C47 Co C52 159.94(19) . . ?
C51 Co C52 40.80(18) . . ?
C46 Co C53 156.52(18) . . ?
C50 Co C53 68.8(2) . . ?
C54 Co C53 40.80(19) . . ?
C47 Co C53 122.48(19) . . ?
C51 Co C53 68.6(2) . . ?
C52 Co C53 40.52(18) . . ?
C46 Co C45 41.13(17) . . ?
C50 Co C45 120.1(2) . . ?
C54 Co C45 155.7(2) . . ?
C47 Co C45 68.74(18) . . ?
C51 Co C45 107.0(2) . . ?
C52 Co C45 124.79(19) . . ?
C53 Co C45 161.82(18) . . ?
C46 Co C48 68.63(18) . . ?
C50 Co C48 157.7(2) . . ?
C54 Co C48 123.2(2) . . ?
C47 Co C48 40.68(17) . . ?
C51 Co C48 161.18(19) . . ?
C52 Co C48 125.60(18) . . ?
C53 Co C48 109.48(19) . . ?
C45 Co C48 68.69(18) . . ?
C46 Co C49 68.73(18) . . ?
C50 Co C49 158.2(2) . . ?
C54 Co C49 160.7(2) . . ?
C47 Co C49 68.22(18) . . ?
C51 Co C49 124.6(2) . . ?
C52 Co C49 111.01(18) . . ?
C53 Co C49 125.98(19) . . ?
C45 Co C49 40.97(17) . . ?
C48 Co C49 40.35(17) . . ?
C1 N1 N2 105.7(3) . . ?
C1 N1 Y1 131.6(3) . . ?
N2 N1 Y1 121.3(2) . . ?
C3 N2 N1 109.8(3) . . ?
C3 N2 B1 129.0(4) . . ?
N1 N2 B1 121.1(3) . . ?
C7 N3 N4 106.3(3) . . ?
C7 N3 Y1 131.2(3) . . ?
N4 N3 Y1 121.3(2) . . ?
C5 N4 N3 109.1(4) . . ?
C5 N4 B1 128.1(4) . . ?
N3 N4 B1 122.6(3) . . ?
C8 N5 N6 109.3(4) . . ?
C8 N5 B1 128.2(4) . . ?
N6 N5 B1 122.5(3) . . ?
C10 N6 N5 106.4(3) . . ?
C10 N6 Y1 131.2(3) . . ?
N5 N6 Y1 121.4(2) . . ?
C11 N7 N8 105.5(3) . . ?
C11 N7 Y1 129.5(3) . . ?
N8 N7 Y1 121.5(2) . . ?
C13 N8 N7 110.6(3) . . ?
C13 N8 B2 128.3(4) . . ?
N7 N8 B2 121.0(3) . . ?
C15 N9 N10 109.1(3) . . ?
C15 N9 B2 129.2(4) . . ?
N10 N9 B2 121.6(3) . . ?
C17 N10 N9 106.1(3) . . ?
C17 N10 Y1 129.0(3) . . ?
N9 N10 Y1 124.7(2) . . ?
C18 N11 N12 110.0(3) . . ?
C18 N11 B2 128.4(4) . . ?
N12 N11 B2 121.5(3) . . ?
C20 N12 N11 105.4(3) . . ?
C20 N12 Y1 131.2(3) . . ?
N11 N12 Y1 123.3(2) . . ?
C25 N13 N14 105.2(3) . . ?
C25 N13 Y2 134.1(3) . . ?
N14 N13 Y2 120.5(2) . . ?
C27 N14 N13 110.4(4) . . ?
C27 N14 B3 128.2(4) . . ?
N13 N14 B3 121.4(3) . . ?
C29 N15 N16 108.7(4) . . ?
C29 N15 B3 129.9(4) . . ?
N16 N15 B3 121.4(3) . . ?
C31 N16 N15 106.1(3) . . ?
C31 N16 Y2 130.5(3) . . ?
N15 N16 Y2 122.6(2) . . ?
C32 N17 N18 109.1(4) . . ?
C32 N17 B3 128.7(4) . . ?
N18 N17 B3 122.1(3) . . ?
C34 N18 N17 105.6(3) . . ?
C34 N18 Y2 131.8(3) . . ?
N17 N18 Y2 119.4(3) . . ?
C35 N19 N20 105.5(3) . . ?
C35 N19 Y2 129.9(3) . . ?
N20 N19 Y2 122.1(2) . . ?
C37 N20 N19 109.9(3) . . ?
C37 N20 B4 129.7(4) . . ?
N19 N20 B4 120.4(3) . . ?
C39 N21 N22 109.4(3) . . ?
C39 N21 B4 127.9(4) . . ?
N22 N21 B4 122.5(3) . . ?
C41 N22 N21 105.1(3) . . ?
C41 N22 Y2 131.4(3) . . ?
N21 N22 Y2 123.4(2) . . ?
C42 N23 N24 109.6(3) . . ?
C42 N23 B4 129.0(4) . . ?
N24 N23 B4 121.3(3) . . ?
C44 N24 N23 106.0(3) . . ?
C44 N24 Y2 128.6(3) . . ?
N23 N24 Y2 125.3(2) . . ?
S2 Ni1 S4 173.19(5) . . ?
S2 Ni1 S3 87.49(4) . . ?
S4 Ni1 S3 92.05(4) . . ?
S2 Ni1 S1 92.38(4) . . ?
S4 Ni1 S1 89.03(4) . . ?
S3 Ni1 S1 171.94(5) . . ?
C21 O1 Y1 117.0(2) . . ?
C22 O2 Y1 118.6(2) . . ?
C23 O3 Y2 117.0(2) . . ?
C24 O4 Y2 120.0(3) . . ?
C21 S1 Ni1 104.57(14) . . ?
C22 S2 Ni1 104.58(14) . . ?
C23 S3 Ni1 105.46(14) . . ?
C24 S4 Ni1 105.07(15) . . ?
O2 Y1 O1 69.31(9) . . ?
O2 Y1 N10 72.09(10) . . ?
O1 Y1 N10 127.88(10) . . ?
O2 Y1 N3 140.57(10) . . ?
O1 Y1 N3 80.26(10) . . ?
N10 Y1 N3 146.96(11) . . ?
O2 Y1 N6 111.13(10) . . ?
O1 Y1 N6 146.48(10) . . ?
N10 Y1 N6 80.32(11) . . ?
N3 Y1 N6 81.14(11) . . ?
O2 Y1 N12 92.11(10) . . ?
O1 Y1 N12 73.60(10) . . ?
N10 Y1 N12 74.24(11) . . ?
N3 Y1 N12 102.99(11) . . ?
N6 Y1 N12 138.10(11) . . ?
O2 Y1 N1 75.37(10) . . ?
O1 Y1 N1 77.64(10) . . ?
N10 Y1 N1 123.90(11) . . ?
N3 Y1 N1 74.07(11) . . ?
N6 Y1 N1 70.55(11) . . ?
N12 Y1 N1 151.15(11) . . ?
O2 Y1 N7 147.53(10) . . ?
O1 Y1 N7 127.75(10) . . ?
N10 Y1 N7 76.55(11) . . ?
N3 Y1 N7 71.62(11) . . ?
N6 Y1 N7 70.83(11) . . ?
N12 Y1 N7 71.21(11) . . ?
N1 Y1 N7 131.24(11) . . ?
O4 Y2 O3 68.37(9) . . ?
O4 Y2 N16 141.95(10) . . ?
O3 Y2 N16 79.34(10) . . ?
O4 Y2 N24 70.38(10) . . ?
O3 Y2 N24 127.28(10) . . ?
N16 Y2 N24 147.67(11) . . ?
O4 Y2 N18 112.59(11) . . ?
O3 Y2 N18 145.09(11) . . ?
N16 Y2 N18 82.87(11) . . ?
N24 Y2 N18 81.42(11) . . ?
O4 Y2 N22 93.49(11) . . ?
O3 Y2 N22 74.51(10) . . ?
N16 Y2 N22 96.85(11) . . ?
N24 Y2 N22 76.75(11) . . ?
N18 Y2 N22 137.74(11) . . ?
O4 Y2 N13 77.59(11) . . ?
O3 Y2 N13 76.53(11) . . ?
N16 Y2 N13 75.72(11) . . ?
N24 Y2 N13 123.99(11) . . ?
N18 Y2 N13 70.06(11) . . ?
N22 Y2 N13 150.97(11) . . ?
O4 Y2 N19 144.15(10) . . ?
O3 Y2 N19 131.24(10) . . ?
N16 Y2 N19 73.20(11) . . ?
N24 Y2 N19 74.88(11) . . ?
N18 Y2 N19 69.75(11) . . ?
N22 Y2 N19 69.83(11) . . ?
N13 Y2 N19 131.36(11) . . ?

_refine_diff_density_max         0.724
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.118

####################################################################### 
# 
# 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_PPh42Nidto2Sn2Cl8
_database_code_depnum_ccdc_archive 'CCDC 1886432'
loop_
_audit_author_name
_audit_author_address
'Claire Wilson'
;University of Glasgow
United Kingdom
;
#[PPh4]2[Ni(dto)2Sn2Cl8]
#mo_bw001_01_150k_0m

_audit_update_record             
;
2018-12-20 deposited with the CCDC.	2019-03-13 downloaded from the CCDC.
;


# publcif _publ_body_element loop end
_audit_creation_date             2018-11-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 Cl8 Ni O4 S4 Sn2, 2(C24 H20 P)'
_chemical_formula_sum            'C52 H40 Cl8 Ni O4 P2 S4 Sn2'
_chemical_formula_weight         1498.71
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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                   7.5323(4)
_cell_length_b                   21.6051(13)
_cell_length_c                   17.9843(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.339(2)
_cell_angle_gamma                90
_cell_volume                     2926.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9095
_cell_measurement_temperature    150
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      28.29
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.523
_exptl_absorpt_coefficient_mu    1.771
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0872 before and 0.0679 after correction. The Ratio of minimum to maximum transmission is 0.8849. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       lath
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36852
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.310
_diffrn_reflns_theta_min         2.199
_diffrn_ambient_temperature      150
_diffrn_detector                 'charge integrating pixel array detector'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\ms 3.0'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5969
_reflns_number_total             7242
_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       'SAINT V8.37A (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         7242
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0290
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0242P)²+2.8407P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0738
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2P(H2P), C3P(H3P), C4P(H4P), C5P(H5P), C6P(H6P), C8P(H8P), C9P(H9P),
 C10P(H10P), C11P(H11P), C12P(H12P), C14P(H14P), C15P(H15P), C16P(H16P),
 C17P(H17P), C18P(H18P), C20P(H20P), C21P(H21P), C22P(H22P), C23P(H23P),
 C24P(H24P)
;
_atom_sites_solution_hydrogens   geom
_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
Sn1 Sn 0.36767(2) 0.52013(2) 0.21698(2) 0.02405(6) Uani 1 1 d . . . . .
Ni1 Ni 0.000000 0.500000 0.500000 0.02368(10) Uani 1 2 d S T P . .
Cl1 Cl 0.12404(10) 0.58431(4) 0.18297(4) 0.03939(17) Uani 1 1 d . . . . .
Cl2 Cl 0.58511(10) 0.58894(4) 0.17453(4) 0.04065(17) Uani 1 1 d . . . . .
Cl3 Cl 0.33687(9) 0.45276(3) 0.11582(4) 0.03318(15) Uani 1 1 d . . . . .
Cl4 Cl 0.57463(9) 0.45607(3) 0.28338(4) 0.03726(16) Uani 1 1 d . . . . .
S1 S 0.21067(8) 0.55998(3) 0.45945(3) 0.02684(14) Uani 1 1 d . . . . .
S2 S -0.00624(9) 0.44520(3) 0.39806(4) 0.02797(14) Uani 1 1 d . . . . .
O1 O 0.3376(2) 0.56514(8) 0.32597(9) 0.0250(4) Uani 1 1 d . . . . .
O2 O 0.1668(2) 0.46525(9) 0.27641(10) 0.0275(4) Uani 1 1 d . . . . .
C1 C 0.2373(3) 0.53793(12) 0.37043(13) 0.0224(5) Uani 1 1 d . . . . .
C2 C 0.1363(3) 0.48155(11) 0.34151(13) 0.0230(5) Uani 1 1 d . . . . .
P1 P 0.00812(8) 0.76418(3) 0.41962(4) 0.02339(13) Uani 1 1 d . . . . .
C1P C -0.1215(3) 0.69445(12) 0.41793(15) 0.0273(5) Uani 1 1 d . . . . .
C2P C -0.1108(4) 0.65249(13) 0.35973(16) 0.0316(6) Uani 1 1 d . . . . .
H2P H -0.034249 0.660364 0.319021 0.038 Uiso 1 1 calc R . . . .
C3P C -0.2126(4) 0.59895(13) 0.36132(18) 0.0378(7) Uani 1 1 d . . . . .
H3P H -0.206743 0.570190 0.321450 0.045 Uiso 1 1 calc R . . . .
C4P C -0.3220(4) 0.58764(14) 0.4208(2) 0.0418(8) Uani 1 1 d . . . . .
H4P H -0.388613 0.550328 0.422385 0.050 Uiso 1 1 calc R . . . .
C5P C -0.3364(4) 0.62965(15) 0.47820(19) 0.0431(7) Uani 1 1 d . . . . .
H5P H -0.413704 0.621557 0.518585 0.052 Uiso 1 1 calc R . . . .
C6P C -0.2371(4) 0.68396(14) 0.47669(16) 0.0356(6) Uani 1 1 d . . . . .
H6P H -0.248102 0.713600 0.515414 0.043 Uiso 1 1 calc R . . . .
C7P C 0.1477(3) 0.76674(12) 0.33906(14) 0.0268(5) Uani 1 1 d . . . . .
C8P C 0.1288(4) 0.81122(13) 0.28425(14) 0.0314(6) Uani 1 1 d . . . . .
H8P H 0.038861 0.841886 0.287764 0.038 Uiso 1 1 calc R . . . .
C9P C 0.2434(4) 0.81037(16) 0.22395(16) 0.0443(8) Uani 1 1 d . . . . .
H9P H 0.231763 0.840520 0.185777 0.053 Uiso 1 1 calc R . . . .
C10P C 0.3740(4) 0.76581(18) 0.21951(19) 0.0513(9) Uani 1 1 d . . . . .
H10P H 0.451092 0.765327 0.177899 0.062 Uiso 1 1 calc R . . . .
C11P C 0.3941(4) 0.72217(16) 0.2743(2) 0.0478(8) Uani 1 1 d . . . . .
H11P H 0.484715 0.691760 0.270483 0.057 Uiso 1 1 calc R . . . .
C12P C 0.2828(4) 0.72243(14) 0.33508(17) 0.0367(6) Uani 1 1 d . . . . .
H12P H 0.297729 0.692863 0.373705 0.044 Uiso 1 1 calc R . . . .
C13P C -0.1424(3) 0.82808(12) 0.42236(14) 0.0255(5) Uani 1 1 d . . . . .
C14P C -0.2672(4) 0.83326(14) 0.36484(16) 0.0352(6) Uani 1 1 d . . . . .
H14P H -0.274415 0.802261 0.327486 0.042 Uiso 1 1 calc R . . . .
C15P C -0.3800(4) 0.88365(16) 0.36257(18) 0.0433(8) Uani 1 1 d . . . . .
H15P H -0.463973 0.887635 0.323236 0.052 Uiso 1 1 calc R . . . .
C16P C -0.3708(4) 0.92811(15) 0.41733(19) 0.0435(7) Uani 1 1 d . . . . .
H16P H -0.446706 0.963174 0.414973 0.052 Uiso 1 1 calc R . . . .
C17P C -0.2524(4) 0.92212(15) 0.47541(18) 0.0406(7) Uani 1 1 d . . . . .
H17P H -0.249488 0.952403 0.513698 0.049 Uiso 1 1 calc R . . . .
C18P C -0.1373(4) 0.87214(13) 0.47837(15) 0.0308(6) Uani 1 1 d . . . . .
H18P H -0.055494 0.868101 0.518483 0.037 Uiso 1 1 calc R . . . .
C19P C 0.1573(3) 0.76480(12) 0.49798(14) 0.0249(5) Uani 1 1 d . . . . .
C20P C 0.2766(4) 0.81399(13) 0.50255(16) 0.0335(6) Uani 1 1 d . . . . .
H20P H 0.273923 0.845983 0.466329 0.040 Uiso 1 1 calc R . . . .
C21P C 0.3995(4) 0.81593(15) 0.56042(17) 0.0393(7) Uani 1 1 d . . . . .
H21P H 0.478872 0.849910 0.564756 0.047 Uiso 1 1 calc R . . . .
C22P C 0.4059(4) 0.76836(16) 0.61158(17) 0.0403(7) Uani 1 1 d . . . . .
H22P H 0.489626 0.769810 0.651243 0.048 Uiso 1 1 calc R . . . .
C23P C 0.2915(4) 0.71874(15) 0.60554(16) 0.0374(7) Uani 1 1 d . . . . .
H23P H 0.298633 0.685799 0.640428 0.045 Uiso 1 1 calc R . . . .
C24P C 0.1662(3) 0.71668(13) 0.54883(15) 0.0298(6) Uani 1 1 d . . . . .
H24P H 0.087173 0.682567 0.544842 0.036 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 Cl1 2.3773(7) . ?
Sn1 Cl2 2.3430(7) . ?
Sn1 Cl3 2.3403(7) . ?
Sn1 Cl4 2.3978(7) . ?
Sn1 O1 2.2010(17) . ?
Sn1 O2 2.2038(17) . ?
Ni1 S1 2.1778(6) . ?
Ni1 S1 2.1779(6) 3_566 ?
Ni1 S2 2.1828(6) 3_566 ?
Ni1 S2 2.1827(6) . ?
S1 C1 1.683(3) . ?
S2 C2 1.678(3) . ?
O1 C1 1.250(3) . ?
O2 C2 1.245(3) . ?
C1 C2 1.526(3) . ?
P1 C1P 1.796(3) . ?
P1 C7P 1.796(3) . ?
P1 C13P 1.787(3) . ?
P1 C19P 1.797(2) . ?
C1P C2P 1.387(4) . ?
C1P C6P 1.392(4) . ?
C2P H2P 0.9500 . ?
C2P C3P 1.388(4) . ?
C3P H3P 0.9500 . ?
C3P C4P 1.376(5) . ?
C4P H4P 0.9500 . ?
C4P C5P 1.379(5) . ?
C5P H5P 0.9500 . ?
C5P C6P 1.392(4) . ?
C6P H6P 0.9500 . ?
C7P C8P 1.383(4) . ?
C7P C12P 1.399(4) . ?
C8P H8P 0.9500 . ?
C8P C9P 1.390(4) . ?
C9P H9P 0.9500 . ?
C9P C10P 1.379(5) . ?
C10P H10P 0.9500 . ?
C10P C11P 1.372(5) . ?
C11P H11P 0.9500 . ?
C11P C12P 1.382(4) . ?
C12P H12P 0.9500 . ?
C13P C14P 1.398(4) . ?
C13P C18P 1.386(4) . ?
C14P H14P 0.9500 . ?
C14P C15P 1.382(4) . ?
C15P H15P 0.9500 . ?
C15P C16P 1.377(5) . ?
C16P H16P 0.9500 . ?
C16P C17P 1.376(4) . ?
C17P H17P 0.9500 . ?
C17P C18P 1.385(4) . ?
C18P H18P 0.9500 . ?
C19P C20P 1.394(4) . ?
C19P C24P 1.386(4) . ?
C20P H20P 0.9500 . ?
C20P C21P 1.389(4) . ?
C21P H21P 0.9500 . ?
C21P C22P 1.380(4) . ?
C22P H22P 0.9500 . ?
C22P C23P 1.379(4) . ?
C23P H23P 0.9500 . ?
C23P C24P 1.386(4) . ?
C24P H24P 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Sn1 Cl4 164.45(3) . . ?
Cl2 Sn1 Cl1 94.94(3) . . ?
Cl2 Sn1 Cl4 94.29(3) . . ?
Cl3 Sn1 Cl1 95.16(3) . . ?
Cl3 Sn1 Cl2 101.99(3) . . ?
Cl3 Sn1 Cl4 95.12(3) . . ?
O1 Sn1 Cl1 83.57(5) . . ?
O1 Sn1 Cl2 94.91(5) . . ?
O1 Sn1 Cl3 163.10(5) . . ?
O1 Sn1 Cl4 83.19(5) . . ?
O1 Sn1 O2 74.41(6) . . ?
O2 Sn1 Cl1 84.69(5) . . ?
O2 Sn1 Cl2 169.30(5) . . ?
O2 Sn1 Cl3 88.69(5) . . ?
O2 Sn1 Cl4 83.92(5) . . ?
S1 Ni1 S1 180.0 . 3_566 ?
S1 Ni1 S2 93.07(2) . . ?
S1 Ni1 S2 86.93(2) . 3_566 ?
S1 Ni1 S2 93.07(2) 3_566 3_566 ?
S1 Ni1 S2 86.93(2) 3_566 . ?
S2 Ni1 S2 180.000(18) . 3_566 ?
C1 S1 Ni1 103.96(9) . . ?
C2 S2 Ni1 104.14(9) . . ?
C1 O1 Sn1 115.32(15) . . ?
C2 O2 Sn1 115.77(16) . . ?
O1 C1 S1 123.45(19) . . ?
O1 C1 C2 117.3(2) . . ?
C2 C1 S1 119.21(18) . . ?
O2 C2 S2 124.0(2) . . ?
O2 C2 C1 116.9(2) . . ?
C1 C2 S2 119.11(18) . . ?
C1P P1 C7P 109.46(12) . . ?
C1P P1 C19P 110.91(12) . . ?
C7P P1 C19P 105.44(12) . . ?
C13P P1 C1P 107.68(12) . . ?
C13P P1 C7P 111.89(12) . . ?
C13P P1 C19P 111.49(12) . . ?
C2P C1P P1 121.8(2) . . ?
C2P C1P C6P 120.4(3) . . ?
C6P C1P P1 117.8(2) . . ?
C1P C2P H2P 120.2 . . ?
C1P C2P C3P 119.6(3) . . ?
C3P C2P H2P 120.2 . . ?
C2P C3P H3P 120.1 . . ?
C4P C3P C2P 119.8(3) . . ?
C4P C3P H3P 120.1 . . ?
C3P C4P H4P 119.5 . . ?
C3P C4P C5P 121.0(3) . . ?
C5P C4P H4P 119.5 . . ?
C4P C5P H5P 120.1 . . ?
C4P C5P C6P 119.7(3) . . ?
C6P C5P H5P 120.1 . . ?
C1P C6P C5P 119.4(3) . . ?
C1P C6P H6P 120.3 . . ?
C5P C6P H6P 120.3 . . ?
C8P C7P P1 122.6(2) . . ?
C8P C7P C12P 120.7(3) . . ?
C12P C7P P1 116.7(2) . . ?
C7P C8P H8P 120.5 . . ?
C7P C8P C9P 119.0(3) . . ?
C9P C8P H8P 120.5 . . ?
C8P C9P H9P 120.0 . . ?
C10P C9P C8P 120.0(3) . . ?
C10P C9P H9P 120.0 . . ?
C9P C10P H10P 119.5 . . ?
C11P C10P C9P 120.9(3) . . ?
C11P C10P H10P 119.5 . . ?
C10P C11P H11P 120.0 . . ?
C10P C11P C12P 120.0(3) . . ?
C12P C11P H11P 120.0 . . ?
C7P C12P H12P 120.4 . . ?
C11P C12P C7P 119.2(3) . . ?
C11P C12P H12P 120.4 . . ?
C14P C13P P1 117.7(2) . . ?
C18P C13P P1 122.4(2) . . ?
C18P C13P C14P 119.9(2) . . ?
C13P C14P H14P 120.1 . . ?
C15P C14P C13P 119.7(3) . . ?
C15P C14P H14P 120.1 . . ?
C14P C15P H15P 120.0 . . ?
C16P C15P C14P 120.0(3) . . ?
C16P C15P H15P 120.0 . . ?
C15P C16P H16P 119.8 . . ?
C17P C16P C15P 120.5(3) . . ?
C17P C16P H16P 119.8 . . ?
C16P C17P H17P 119.8 . . ?
C16P C17P C18P 120.3(3) . . ?
C18P C17P H17P 119.8 . . ?
C13P C18P H18P 120.2 . . ?
C17P C18P C13P 119.5(3) . . ?
C17P C18P H18P 120.2 . . ?
C20P C19P P1 116.86(19) . . ?
C24P C19P P1 122.7(2) . . ?
C24P C19P C20P 120.3(2) . . ?
C19P C20P H20P 120.2 . . ?
C21P C20P C19P 119.6(3) . . ?
C21P C20P H20P 120.2 . . ?
C20P C21P H21P 120.1 . . ?
C22P C21P C20P 119.8(3) . . ?
C22P C21P H21P 120.1 . . ?
C21P C22P H22P 119.8 . . ?
C23P C22P C21P 120.5(3) . . ?
C23P C22P H22P 119.8 . . ?
C22P C23P H23P 119.8 . . ?
C22P C23P C24P 120.3(3) . . ?
C24P C23P H23P 119.8 . . ?
C19P C24P C23P 119.5(3) . . ?
C19P C24P H24P 120.3 . . ?
C23P C24P H24P 120.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1886431'
loop_
_audit_author_name
_audit_author_address
'Claire Wilson'
;University of Glasgow
United Kingdom
;
_audit_update_record             
;
2018-12-20 deposited with the CCDC.	2019-03-13 downloaded from the CCDC.
;
# [CoCp2][Ni(dto)2Gd2Tp4]
#nigdcocp2_150k
_audit_creation_date             2018-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
# start Validation Reply Form
_vrf_PLAT973_4                   
;
PROBLEM: Check Calcd Positive Resid. Density on       Gd1       1.77 eA-3  
RESPONSE: Some signs of a small additional crystal fragment in the diffraction
images but unfortunately attempts to process the data as two components did not
improve this residual peak.
;
# end Validation Reply Form

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C40 H40 B4 Gd2 N24 Ni O4 S4, C10 H10 Co, C2 H3 N'
_chemical_formula_sum            'C52 H53 B4 Co Gd2 N25 Ni O4 S4'
_chemical_formula_weight         1695.81
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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'
S S 0.1246 0.1234 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.5505(14)
_cell_length_b                   18.3268(9)
_cell_length_c                   18.0741(11)
_cell_angle_alpha                90
_cell_angle_beta                 113.674(2)
_cell_angle_gamma                90
_cell_volume                     6537.7(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.585
_exptl_absorpt_coefficient_mu    2.728
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1009 before and 0.0692 after correction. The Ratio of minimum to maximum transmission is 0.8050. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3356
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            67695
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.322
_diffrn_reflns_theta_min         2.198
_diffrn_ambient_temperature      150
_diffrn_detector                 'charge integrating pixel array detector'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\ms 3.0'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11900
_reflns_number_total             16204
_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       'SAINT V8.37A (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.492
_refine_diff_density_min         -1.398
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         16204
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.049
_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)+(0.0455P)²+12.9133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.1069
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1T(H1TA), B2T(H2TA), B3T(H3TA), B4T(H4TA)
2.b Aromatic/amide H refined with riding coordinates:
 C1T(H1T), C2T(H2T), C3T(H3T), C4T(H4T), C5T(H5T), C6T(H6T), C7T(H7T),
 C8T(H8T), C9T(H9T), C10T(H10T), C11T(H11T), C12T(H12T), C13T(H13T), C14T(H14T),
  C15T(H15T), C16T(H16T), C17T(H17T), C18T(H18T), C19T(H19T), C20T(H20T),
 C21T(H21T), C22T(H22T), C23T(H23T), C24T(H24T), C25T(H25T), C26T(H26T),
 C27T(H27T), C28T(H28T), C29T(H29T), C30T(H30T), C31T(H31T), C32T(H32T),
 C33T(H33T), C34T(H34T), C35T(H35T), C36T(H36T), C1C(H1C), C2C(H2C), C3C(H3C),
 C4C(H4C), C5C(H5C), C6C(H6C), C7C(H7C), C8C(H8C), C9C(H9C), C10C(H10C)
2.c Idealised Me refined as rotating group:
 C1S(H1SA,H1SB,H1SC)
;
_atom_sites_solution_hydrogens   geom
_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
Gd1 Gd 0.21296(2) 0.15157(2) 0.45628(2) 0.01644(6) Uani 1 1 d . . . . .
Gd2 Gd 0.73332(2) 0.34613(2) 0.40191(2) 0.01858(6) Uani 1 1 d . . . . .
Ni1 Ni 0.47349(3) 0.25020(3) 0.43212(3) 0.01860(11) Uani 1 1 d . . . . .
S1 S 0.40103(6) 0.30402(6) 0.46901(7) 0.0243(2) Uani 1 1 d . . . . .
S2 S 0.41861(6) 0.14802(5) 0.41036(7) 0.0237(2) Uani 1 1 d . . . . .
S3 S 0.53595(6) 0.34691(6) 0.46642(7) 0.0267(2) Uani 1 1 d . . . . .
S4 S 0.53701(6) 0.20117(6) 0.37862(7) 0.0266(2) Uani 1 1 d . . . . .
O1 O 0.28735(15) 0.25103(15) 0.47054(18) 0.0219(6) Uani 1 1 d . . . . .
O2 O 0.30666(15) 0.11714(15) 0.42995(18) 0.0225(6) Uani 1 1 d . . . . .
O3 O 0.64704(16) 0.37664(16) 0.4453(2) 0.0281(7) Uani 1 1 d . . . . .
O4 O 0.64603(15) 0.25437(15) 0.36592(18) 0.0241(6) Uani 1 1 d . . . . .
N1T N 0.06992(18) 0.2523(2) 0.3600(2) 0.0261(8) Uani 1 1 d . . . . .
N2T N 0.12864(18) 0.25270(19) 0.4271(2) 0.0235(8) Uani 1 1 d . . . . .
N3T N 0.11734(19) 0.2121(2) 0.2612(2) 0.0248(8) Uani 1 1 d . . . . .
N4T N 0.18132(18) 0.1900(2) 0.3093(2) 0.0240(8) Uani 1 1 d . . . . .
N5T N 0.05404(19) 0.1215(2) 0.3088(2) 0.0265(8) Uani 1 1 d . . . . .
N6T N 0.10780(18) 0.08566(19) 0.3654(2) 0.0237(8) Uani 1 1 d . . . . .
N7T N 0.15760(18) 0.0770(2) 0.5981(2) 0.0242(8) Uani 1 1 d . . . . .
N8T N 0.13873(18) 0.1260(2) 0.5360(2) 0.0239(8) Uani 1 1 d . . . . .
N9T N 0.27853(18) 0.11855(19) 0.6625(2) 0.0220(8) Uani 1 1 d . . . . .
N10T N 0.28441(18) 0.16400(19) 0.6056(2) 0.0217(7) Uani 1 1 d . . . . .
N11T N 0.24844(18) 0.00179(19) 0.5821(2) 0.0235(8) Uani 1 1 d . . . . .
N12T N 0.24495(19) 0.02591(19) 0.5089(2) 0.0248(8) Uani 1 1 d . . . . .
N13T N 0.70919(18) 0.52239(18) 0.3291(2) 0.0224(8) Uani 1 1 d . . . . .
N14T N 0.71662(19) 0.47997(19) 0.3939(2) 0.0234(8) Uani 1 1 d . . . . .
N15T N 0.78796(18) 0.45747(18) 0.2815(2) 0.0219(7) Uani 1 1 d . . . . .
N16T N 0.80482(18) 0.39508(19) 0.3267(2) 0.0234(8) Uani 1 1 d . . . . .
N17T N 0.66441(19) 0.43053(19) 0.2148(2) 0.0241(8) Uani 1 1 d . . . . .
N18T N 0.65937(18) 0.36932(19) 0.2554(2) 0.0247(8) Uani 1 1 d . . . . .
N19T N 0.8983(2) 0.3297(2) 0.5313(2) 0.0308(9) Uani 1 1 d . . . . .
N20T N 0.84905(19) 0.3814(2) 0.5015(2) 0.0272(8) Uani 1 1 d . . . . .
N21T N 0.8275(2) 0.2360(2) 0.5624(2) 0.0301(9) Uani 1 1 d . . . . .
N22T N 0.7670(2) 0.2711(2) 0.5309(2) 0.0281(9) Uani 1 1 d . . . . .
N23T N 0.85574(19) 0.2183(2) 0.4409(2) 0.0287(9) Uani 1 1 d . . . . .
N24T N 0.79645(19) 0.24176(19) 0.3823(2) 0.0240(8) Uani 1 1 d . . . . .
C1 C 0.3407(2) 0.2389(2) 0.4583(2) 0.0178(8) Uani 1 1 d . . . . .
C1T C 0.0281(3) 0.3035(3) 0.3666(3) 0.0401(13) Uani 1 1 d . . . . .
H1T H -0.016251 0.313516 0.327618 0.048 Uiso 1 1 calc R . . . .
C2 C 0.3507(2) 0.1650(2) 0.4342(2) 0.0197(8) Uani 1 1 d . . . . .
C2T C 0.0598(3) 0.3394(3) 0.4391(3) 0.0433(14) Uani 1 1 d . . . . .
H2T H 0.042794 0.378732 0.459652 0.052 Uiso 1 1 calc R . . . .
C3 C 0.5993(2) 0.3317(2) 0.4339(3) 0.0222(9) Uani 1 1 d . . . . .
C3T C 0.1219(3) 0.3052(3) 0.4752(3) 0.0331(11) Uani 1 1 d . . . . .
H3T H 0.155286 0.317188 0.527001 0.040 Uiso 1 1 calc R . . . .
C4 C 0.5994(2) 0.2638(2) 0.3908(2) 0.0194(8) Uani 1 1 d . . . . .
C4T C 0.1175(3) 0.2425(3) 0.1934(3) 0.0310(11) Uani 1 1 d . . . . .
H4T H 0.079005 0.262382 0.150619 0.037 Uiso 1 1 calc R . . . .
C5T C 0.1813(3) 0.2402(3) 0.1957(3) 0.0319(11) Uani 1 1 d . . . . .
H5T H 0.196357 0.257544 0.156172 0.038 Uiso 1 1 calc R . . . .
C6T C 0.2196(2) 0.2068(2) 0.2691(3) 0.0263(10) Uani 1 1 d . . . . .
H6T H 0.266762 0.197168 0.288159 0.032 Uiso 1 1 calc R . . . .
C7T C 0.0005(2) 0.0761(3) 0.2779(3) 0.0344(11) Uani 1 1 d . . . . .
H7T H -0.042712 0.088088 0.237372 0.041 Uiso 1 1 calc R . . . .
C8T C 0.0190(3) 0.0105(3) 0.3148(3) 0.0378(12) Uani 1 1 d . . . . .
H8T H -0.008316 -0.031988 0.305558 0.045 Uiso 1 1 calc R . . . .
C9T C 0.0857(3) 0.0179(3) 0.3687(3) 0.0312(10) Uani 1 1 d . . . . .
H9T H 0.112144 -0.019676 0.403196 0.037 Uiso 1 1 calc R . . . .
C10T C 0.1040(2) 0.0552(3) 0.6118(3) 0.0291(10) Uani 1 1 d . . . . .
H10T H 0.104797 0.021133 0.651787 0.035 Uiso 1 1 calc R . . . .
C11T C 0.0479(2) 0.0903(3) 0.5582(3) 0.0353(11) Uani 1 1 d . . . . .
H11T H 0.002472 0.085966 0.553452 0.042 Uiso 1 1 calc R . . . .
C12T C 0.0718(2) 0.1334(3) 0.5126(3) 0.0277(10) Uani 1 1 d . . . . .
H12T H 0.044200 0.164356 0.469894 0.033 Uiso 1 1 calc R . . . .
C13T C 0.3186(2) 0.1440(2) 0.7368(2) 0.0215(9) Uani 1 1 d . . . . .
H13T H 0.322227 0.122992 0.786391 0.026 Uiso 1 1 calc R . . . .
C14T C 0.3528(2) 0.2035(2) 0.7298(3) 0.0314(11) Uani 1 1 d . . . . .
H14T H 0.385156 0.231426 0.771998 0.038 Uiso 1 1 calc R . . . .
C15T C 0.3299(2) 0.2149(2) 0.6468(3) 0.0266(10) Uani 1 1 d . . . . .
H15T H 0.344579 0.253472 0.622619 0.032 Uiso 1 1 calc R . . . .
C16T C 0.2713(2) -0.0671(2) 0.5935(3) 0.0299(11) Uani 1 1 d . . . . .
H16T H 0.278115 -0.095867 0.639826 0.036 Uiso 1 1 calc R . . . .
C17T C 0.2833(3) -0.0898(2) 0.5284(3) 0.0331(11) Uani 1 1 d . . . . .
H17T H 0.299578 -0.135914 0.520034 0.040 Uiso 1 1 calc R . . . .
C18T C 0.2661(2) -0.0297(2) 0.4772(3) 0.0278(10) Uani 1 1 d . . . . .
H18T H 0.269116 -0.028259 0.426171 0.033 Uiso 1 1 calc R . . . .
C19T C 0.6969(3) 0.5913(2) 0.3437(3) 0.0320(11) Uani 1 1 d . . . . .
H19T H 0.690139 0.631188 0.307684 0.038 Uiso 1 1 calc R . . . .
C20T C 0.6957(3) 0.5953(2) 0.4188(3) 0.0350(12) Uani 1 1 d . . . . .
H20T H 0.687908 0.637019 0.444970 0.042 Uiso 1 1 calc R . . . .
C21T C 0.7085(2) 0.5243(2) 0.4478(3) 0.0293(10) Uani 1 1 d . . . . .
H21T H 0.711156 0.509350 0.499252 0.035 Uiso 1 1 calc R . . . .
C22T C 0.8413(2) 0.4819(2) 0.2683(3) 0.0272(10) Uani 1 1 d . . . . .
H22T H 0.842232 0.524818 0.239340 0.033 Uiso 1 1 calc R . . . .
C23T C 0.8944(2) 0.4342(3) 0.3040(3) 0.0291(10) Uani 1 1 d . . . . .
H23T H 0.938494 0.436941 0.304189 0.035 Uiso 1 1 calc R . . . .
C24T C 0.8692(2) 0.3813(2) 0.3396(3) 0.0274(10) Uani 1 1 d . . . . .
H24T H 0.894423 0.340667 0.369191 0.033 Uiso 1 1 calc R . . . .
C25T C 0.6204(3) 0.4269(3) 0.1370(3) 0.0341(11) Uani 1 1 d . . . . .
H25T H 0.614396 0.462948 0.096934 0.041 Uiso 1 1 calc R . . . .
C26T C 0.5857(3) 0.3621(3) 0.1253(3) 0.0449(14) Uani 1 1 d . . . . .
H26T H 0.551666 0.344275 0.076536 0.054 Uiso 1 1 calc R . . . .
C27T C 0.6112(3) 0.3285(3) 0.2006(3) 0.0342(11) Uani 1 1 d . . . . .
H27T H 0.596421 0.282594 0.211691 0.041 Uiso 1 1 calc R . . . .
C28T C 0.9590(3) 0.3623(3) 0.5634(3) 0.0380(12) Uani 1 1 d . . . . .
H28T H 1.001312 0.337936 0.587761 0.046 Uiso 1 1 calc R . . . .
C29T C 0.9504(3) 0.4363(3) 0.5556(3) 0.0405(13) Uani 1 1 d . . . . .
H29T H 0.984395 0.472905 0.573363 0.049 Uiso 1 1 calc R . . . .
C30T C 0.8814(3) 0.4459(3) 0.5164(3) 0.0326(11) Uani 1 1 d . . . . .
H30T H 0.859677 0.491911 0.501834 0.039 Uiso 1 1 calc R . . . .
C31T C 0.8324(3) 0.1960(3) 0.6270(3) 0.0360(12) Uani 1 1 d . . . . .
H31T H 0.870166 0.167021 0.659334 0.043 Uiso 1 1 calc R . . . .
C32T C 0.7738(3) 0.2042(3) 0.6381(3) 0.0403(13) Uani 1 1 d . . . . .
H32T H 0.762301 0.182041 0.678403 0.048 Uiso 1 1 calc R . . . .
C33T C 0.7343(3) 0.2520(3) 0.5776(3) 0.0327(11) Uani 1 1 d . . . . .
H33T H 0.690557 0.268849 0.570447 0.039 Uiso 1 1 calc R . . . .
C34T C 0.8840(3) 0.1683(3) 0.4087(4) 0.0411(13) Uani 1 1 d . . . . .
H34T H 0.925606 0.143700 0.437082 0.049 Uiso 1 1 calc R . . . .
C35T C 0.8428(3) 0.1589(3) 0.3282(3) 0.0413(13) Uani 1 1 d . . . . .
H35T H 0.849524 0.127138 0.290594 0.050 Uiso 1 1 calc R . . . .
C36T C 0.7893(3) 0.2064(2) 0.3147(3) 0.0294(10) Uani 1 1 d . . . . .
H36T H 0.752333 0.212947 0.263986 0.035 Uiso 1 1 calc R . . . .
B1T B 0.0584(3) 0.2023(3) 0.2871(3) 0.0287(11) Uani 1 1 d . . . . .
H1TA H 0.015206 0.216501 0.241390 0.034 Uiso 1 1 calc R . . . .
B2T B 0.2315(3) 0.0511(3) 0.6391(3) 0.0251(10) Uani 1 1 d . . . . .
H2TA H 0.237540 0.023215 0.689083 0.030 Uiso 1 1 calc R . . . .
B3T B 0.7174(3) 0.4905(3) 0.2540(3) 0.0248(10) Uani 1 1 d . . . . .
H3TA H 0.712010 0.530296 0.213944 0.030 Uiso 1 1 calc R . . . .
B4T B 0.8813(3) 0.2475(3) 0.5283(3) 0.0327(13) Uani 1 1 d . . . . .
H4TA H 0.923217 0.220252 0.562582 0.039 Uiso 1 1 calc R . . . .
Co1 Co 0.46491(3) 0.52145(3) 0.27167(4) 0.02778(14) Uani 1 1 d . . . . .
C1C C 0.4849(3) 0.6174(3) 0.3324(4) 0.0470(15) Uani 1 1 d . . . . .
H1C H 0.516093 0.653643 0.331542 0.056 Uiso 1 1 calc R . . . .
C2C C 0.4154(3) 0.6136(3) 0.2796(3) 0.0407(13) Uani 1 1 d . . . . .
H2C H 0.391781 0.646372 0.236813 0.049 Uiso 1 1 calc R . . . .
C3C C 0.3878(3) 0.5515(3) 0.3028(3) 0.0350(11) Uani 1 1 d . . . . .
H3C H 0.341961 0.535804 0.278207 0.042 Uiso 1 1 calc R . . . .
C4C C 0.4397(3) 0.5171(3) 0.3685(3) 0.0426(13) Uani 1 1 d . . . . .
H4C H 0.435103 0.474358 0.395510 0.051 Uiso 1 1 calc R . . . .
C5C C 0.4997(3) 0.5578(3) 0.3867(3) 0.0519(16) Uani 1 1 d . . . . .
H5C H 0.542646 0.546977 0.428344 0.062 Uiso 1 1 calc R . . . .
C6C C 0.5267(3) 0.5191(3) 0.2120(3) 0.0339(11) Uani 1 1 d . . . . .
H6C H 0.556838 0.556648 0.211387 0.041 Uiso 1 1 calc R . . . .
C7C C 0.4597(3) 0.5113(3) 0.1565(3) 0.0331(11) Uani 1 1 d . . . . .
H7C H 0.436385 0.542661 0.112155 0.040 Uiso 1 1 calc R . . . .
C8C C 0.4324(2) 0.4482(2) 0.1780(3) 0.0305(10) Uani 1 1 d . . . . .
H8C H 0.387695 0.430043 0.150579 0.037 Uiso 1 1 calc R . . . .
C9C C 0.4839(3) 0.4170(3) 0.2480(3) 0.0338(11) Uani 1 1 d . . . . .
H9C H 0.479898 0.374213 0.275385 0.041 Uiso 1 1 calc R . . . .
C10C C 0.5424(2) 0.4617(3) 0.2692(3) 0.0347(11) Uani 1 1 d . . . . .
H10C H 0.584473 0.454527 0.313826 0.042 Uiso 1 1 calc R . . . .
N1S N 0.1735(5) 0.5228(4) 0.3212(5) 0.119(3) Uani 1 1 d . . . . .
C1S C 0.1945(5) 0.3874(4) 0.3444(5) 0.075(2) Uani 1 1 d . . . . .
H1SA H 0.197684 0.365687 0.296509 0.113 Uiso 1 1 calc GR . . . .
H1SB H 0.156413 0.365455 0.352964 0.113 Uiso 1 1 calc GR . . . .
H1SC H 0.236609 0.378331 0.391752 0.113 Uiso 1 1 calc GR . . . .
C2S C 0.1841(4) 0.4627(4) 0.3329(3) 0.0620(19) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O1 2.372(3) . ?
Gd1 O2 2.340(3) . ?
Gd1 N2T 2.499(4) . ?
Gd1 N4T 2.561(4) . ?
Gd1 N6T 2.511(3) . ?
Gd1 N8T 2.589(4) . ?
Gd1 N10T 2.525(3) . ?
Gd1 N12T 2.481(4) . ?
Gd2 O3 2.357(3) . ?
Gd2 O4 2.410(3) . ?
Gd2 N14T 2.475(3) . ?
Gd2 N16T 2.590(4) . ?
Gd2 N18T 2.519(4) . ?
Gd2 N20T 2.505(4) . ?
Gd2 N22T 2.548(4) . ?
Gd2 N24T 2.454(4) . ?
Ni1 S1 2.1661(12) . ?
Ni1 S2 2.1649(11) . ?
Ni1 S3 2.1604(12) . ?
Ni1 S4 2.1632(13) . ?
S1 C1 1.718(4) . ?
S2 C2 1.713(5) . ?
S3 C3 1.713(5) . ?
S4 C4 1.712(4) . ?
O1 C1 1.275(5) . ?
O2 C2 1.271(5) . ?
O3 C3 1.268(5) . ?
O4 C4 1.268(5) . ?
N1T N2T 1.357(5) . ?
N1T C1T 1.339(6) . ?
N1T B1T 1.541(7) . ?
N2T C3T 1.343(6) . ?
N3T N4T 1.363(5) . ?
N3T C4T 1.348(5) . ?
N3T B1T 1.531(7) . ?
N4T C6T 1.335(6) . ?
N5T N6T 1.367(5) . ?
N5T C7T 1.348(6) . ?
N5T B1T 1.544(7) . ?
N6T C9T 1.340(6) . ?
N7T N8T 1.366(5) . ?
N7T C10T 1.335(6) . ?
N7T B2T 1.537(6) . ?
N8T C12T 1.336(6) . ?
N9T N10T 1.367(5) . ?
N9T C13T 1.354(5) . ?
N9T B2T 1.546(6) . ?
N10T C15T 1.341(5) . ?
N11T N12T 1.368(5) . ?
N11T C16T 1.341(5) . ?
N11T B2T 1.522(6) . ?
N12T C18T 1.335(6) . ?
N13T N14T 1.360(5) . ?
N13T C19T 1.338(5) . ?
N13T B3T 1.552(6) . ?
N14T C21T 1.333(6) . ?
N15T N16T 1.367(5) . ?
N15T C22T 1.340(6) . ?
N15T B3T 1.522(6) . ?
N16T C24T 1.335(6) . ?
N17T N18T 1.369(5) . ?
N17T C25T 1.345(5) . ?
N17T B3T 1.539(6) . ?
N18T C27T 1.338(6) . ?
N19T N20T 1.362(5) . ?
N19T C28T 1.339(6) . ?
N19T B4T 1.546(7) . ?
N20T C30T 1.344(6) . ?
N21T N22T 1.357(5) . ?
N21T C31T 1.347(6) . ?
N21T B4T 1.530(8) . ?
N22T C33T 1.346(6) . ?
N23T N24T 1.362(5) . ?
N23T C34T 1.354(6) . ?
N23T B4T 1.544(7) . ?
N24T C36T 1.335(6) . ?
C1 C2 1.464(5) . ?
C1T H1T 0.9500 . ?
C1T C2T 1.377(8) . ?
C2T H2T 0.9500 . ?
C2T C3T 1.381(7) . ?
C3 C4 1.468(6) . ?
C3T H3T 0.9500 . ?
C4T H4T 0.9500 . ?
C4T C5T 1.360(7) . ?
C5T H5T 0.9500 . ?
C5T C6T 1.392(6) . ?
C6T H6T 0.9500 . ?
C7T H7T 0.9500 . ?
C7T C8T 1.356(8) . ?
C8T H8T 0.9500 . ?
C8T C9T 1.381(7) . ?
C9T H9T 0.9500 . ?
C10T H10T 0.9500 . ?
C10T C11T 1.370(6) . ?
C11T H11T 0.9500 . ?
C11T C12T 1.384(7) . ?
C12T H12T 0.9500 . ?
C13T H13T 0.9500 . ?
C13T C14T 1.350(7) . ?
C14T H14T 0.9500 . ?
C14T C15T 1.394(6) . ?
C15T H15T 0.9500 . ?
C16T H16T 0.9500 . ?
C16T C17T 1.367(7) . ?
C17T H17T 0.9500 . ?
C17T C18T 1.390(6) . ?
C18T H18T 0.9500 . ?
C19T H19T 0.9500 . ?
C19T C20T 1.369(7) . ?
C20T H20T 0.9500 . ?
C20T C21T 1.387(6) . ?
C21T H21T 0.9500 . ?
C22T H22T 0.9500 . ?
C22T C23T 1.377(6) . ?
C23T H23T 0.9500 . ?
C23T C24T 1.390(6) . ?
C24T H24T 0.9500 . ?
C25T H25T 0.9500 . ?
C25T C26T 1.373(7) . ?
C26T H26T 0.9500 . ?
C26T C27T 1.390(7) . ?
C27T H27T 0.9500 . ?
C28T H28T 0.9500 . ?
C28T C29T 1.368(7) . ?
C29T H29T 0.9500 . ?
C29T C30T 1.376(7) . ?
C30T H30T 0.9500 . ?
C31T H31T 0.9500 . ?
C31T C32T 1.365(8) . ?
C32T H32T 0.9500 . ?
C32T C33T 1.392(7) . ?
C33T H33T 0.9500 . ?
C34T H34T 0.9500 . ?
C34T C35T 1.377(8) . ?
C35T H35T 0.9500 . ?
C35T C36T 1.386(7) . ?
C36T H36T 0.9500 . ?
B1T H1TA 1.0000 . ?
B2T H2TA 1.0000 . ?
B3T H3TA 1.0000 . ?
B4T H4TA 1.0000 . ?
Co1 C1C 2.026(5) . ?
Co1 C2C 2.033(5) . ?
Co1 C3C 2.034(5) . ?
Co1 C4C 2.031(6) . ?
Co1 C5C 2.020(5) . ?
Co1 C6C 2.023(5) . ?
Co1 C7C 2.047(5) . ?
Co1 C8C 2.050(5) . ?
Co1 C9C 2.038(5) . ?
Co1 C10C 2.011(5) . ?
C1C H1C 0.9500 . ?
C1C C2C 1.417(8) . ?
C1C C5C 1.417(9) . ?
C2C H2C 0.9500 . ?
C2C C3C 1.424(7) . ?
C3C H3C 0.9500 . ?
C3C C4C 1.410(7) . ?
C4C H4C 0.9500 . ?
C4C C5C 1.411(9) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
C6C C7C 1.396(7) . ?
C6C C10C 1.417(7) . ?
C7C H7C 0.9500 . ?
C7C C8C 1.419(7) . ?
C8C H8C 0.9500 . ?
C8C C9C 1.425(7) . ?
C9C H9C 0.9500 . ?
C9C C10C 1.421(7) . ?
C10C H10C 0.9500 . ?
N1S C2S 1.129(9) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S C2S 1.400(9) . ?

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 Gd1 N2T 81.69(11) . . ?
O1 Gd1 N4T 77.76(11) . . ?
O1 Gd1 N6T 146.50(11) . . ?
O1 Gd1 N8T 128.33(11) . . ?
O1 Gd1 N10T 73.68(11) . . ?
O1 Gd1 N12T 126.86(11) . . ?
O2 Gd1 O1 68.19(10) . . ?
O2 Gd1 N2T 140.44(11) . . ?
O2 Gd1 N4T 75.85(11) . . ?
O2 Gd1 N6T 111.30(11) . . ?
O2 Gd1 N8T 147.23(10) . . ?
O2 Gd1 N10T 92.07(11) . . ?
O2 Gd1 N12T 72.41(11) . . ?
N2T Gd1 N4T 73.08(12) . . ?
N2T Gd1 N6T 80.21(12) . . ?
N2T Gd1 N8T 72.07(12) . . ?
N2T Gd1 N10T 103.78(11) . . ?
N4T Gd1 N8T 131.30(11) . . ?
N6T Gd1 N4T 70.10(12) . . ?
N6T Gd1 N8T 71.33(12) . . ?
N6T Gd1 N10T 138.23(12) . . ?
N10T Gd1 N4T 151.41(12) . . ?
N10T Gd1 N8T 70.68(11) . . ?
N12T Gd1 N2T 146.70(12) . . ?
N12T Gd1 N4T 124.75(12) . . ?
N12T Gd1 N6T 80.97(12) . . ?
N12T Gd1 N8T 75.98(12) . . ?
N12T Gd1 N10T 73.60(11) . . ?
O3 Gd2 O4 67.72(10) . . ?
O3 Gd2 N14T 70.67(12) . . ?
O3 Gd2 N16T 143.86(11) . . ?
O3 Gd2 N18T 93.41(12) . . ?
O3 Gd2 N20T 112.98(12) . . ?
O3 Gd2 N22T 78.27(12) . . ?
O3 Gd2 N24T 142.20(11) . . ?
O4 Gd2 N14T 126.62(11) . . ?
O4 Gd2 N16T 131.64(11) . . ?
O4 Gd2 N18T 74.82(11) . . ?
O4 Gd2 N20T 144.90(11) . . ?
O4 Gd2 N22T 77.00(11) . . ?
O4 Gd2 N24T 80.51(11) . . ?
N14T Gd2 N16T 74.29(12) . . ?
N14T Gd2 N18T 75.84(11) . . ?
N14T Gd2 N20T 82.30(12) . . ?
N14T Gd2 N22T 124.75(12) . . ?
N18T Gd2 N16T 69.41(12) . . ?
N18T Gd2 N22T 151.69(12) . . ?
N20T Gd2 N16T 69.96(12) . . ?
N20T Gd2 N18T 137.67(12) . . ?
N20T Gd2 N22T 69.27(12) . . ?
N22T Gd2 N16T 130.99(12) . . ?
N24T Gd2 N14T 147.13(13) . . ?
N24T Gd2 N16T 73.31(12) . . ?
N24T Gd2 N18T 97.63(12) . . ?
N24T Gd2 N20T 81.67(12) . . ?
N24T Gd2 N22T 74.97(12) . . ?
S2 Ni1 S1 92.36(5) . . ?
S3 Ni1 S1 88.92(4) . . ?
S3 Ni1 S2 173.59(5) . . ?
S3 Ni1 S4 92.06(5) . . ?
S4 Ni1 S1 172.12(5) . . ?
S4 Ni1 S2 87.54(5) . . ?
C1 S1 Ni1 104.80(14) . . ?
C2 S2 Ni1 104.88(14) . . ?
C3 S3 Ni1 104.99(15) . . ?
C4 S4 Ni1 105.59(15) . . ?
C1 O1 Gd1 117.7(2) . . ?
C2 O2 Gd1 119.0(3) . . ?
C3 O3 Gd2 119.2(3) . . ?
C4 O4 Gd2 117.0(2) . . ?
N2T N1T B1T 122.7(4) . . ?
C1T N1T N2T 109.6(4) . . ?
C1T N1T B1T 127.6(4) . . ?
N1T N2T Gd1 121.5(3) . . ?
C3T N2T Gd1 130.8(3) . . ?
C3T N2T N1T 106.1(4) . . ?
N4T N3T B1T 121.4(3) . . ?
C4T N3T N4T 109.4(4) . . ?
C4T N3T B1T 129.2(4) . . ?
N3T N4T Gd1 121.6(3) . . ?
C6T N4T Gd1 131.5(3) . . ?
C6T N4T N3T 105.8(3) . . ?
N6T N5T B1T 122.0(3) . . ?
C7T N5T N6T 110.0(4) . . ?
C7T N5T B1T 128.0(4) . . ?
N5T N6T Gd1 122.0(3) . . ?
C9T N6T Gd1 131.3(3) . . ?
C9T N6T N5T 105.6(4) . . ?
N8T N7T B2T 120.6(4) . . ?
C10T N7T N8T 110.8(4) . . ?
C10T N7T B2T 128.5(4) . . ?
N7T N8T Gd1 122.0(3) . . ?
C12T N8T Gd1 129.4(3) . . ?
C12T N8T N7T 104.7(4) . . ?
N10T N9T B2T 122.0(3) . . ?
C13T N9T N10T 108.7(3) . . ?
C13T N9T B2T 129.3(4) . . ?
N9T N10T Gd1 123.2(2) . . ?
C15T N10T Gd1 130.7(3) . . ?
C15T N10T N9T 105.9(3) . . ?
N12T N11T B2T 121.9(3) . . ?
C16T N11T N12T 109.1(4) . . ?
C16T N11T B2T 128.9(4) . . ?
N11T N12T Gd1 124.7(3) . . ?
C18T N12T Gd1 129.3(3) . . ?
C18T N12T N11T 105.8(3) . . ?
N14T N13T B3T 121.5(3) . . ?
C19T N13T N14T 109.5(4) . . ?
C19T N13T B3T 128.9(4) . . ?
N13T N14T Gd2 125.5(3) . . ?
C21T N14T Gd2 128.3(3) . . ?
C21T N14T N13T 106.0(3) . . ?
N16T N15T B3T 121.3(4) . . ?
C22T N15T N16T 110.1(4) . . ?
C22T N15T B3T 128.6(4) . . ?
N15T N16T Gd2 122.1(3) . . ?
C24T N16T Gd2 129.7(3) . . ?
C24T N16T N15T 105.7(4) . . ?
N18T N17T B3T 122.9(3) . . ?
C25T N17T N18T 110.2(4) . . ?
C25T N17T B3T 126.8(4) . . ?
N17T N18T Gd2 123.3(2) . . ?
C27T N18T Gd2 131.2(3) . . ?
C27T N18T N17T 105.4(4) . . ?
N20T N19T B4T 121.8(4) . . ?
C28T N19T N20T 109.4(4) . . ?
C28T N19T B4T 128.8(4) . . ?
N19T N20T Gd2 119.9(3) . . ?
C30T N20T Gd2 131.2(3) . . ?
C30T N20T N19T 105.8(4) . . ?
N22T N21T B4T 121.4(4) . . ?
C31T N21T N22T 110.5(4) . . ?
C31T N21T B4T 128.0(4) . . ?
N21T N22T Gd2 120.9(3) . . ?
C33T N22T Gd2 133.3(3) . . ?
C33T N22T N21T 105.7(4) . . ?
N24T N23T B4T 121.7(4) . . ?
C34T N23T N24T 108.8(4) . . ?
C34T N23T B4T 129.6(4) . . ?
N23T N24T Gd2 122.3(3) . . ?
C36T N24T Gd2 130.0(3) . . ?
C36T N24T N23T 106.7(4) . . ?
O1 C1 S1 123.6(3) . . ?
O1 C1 C2 117.6(4) . . ?
C2 C1 S1 118.8(3) . . ?
N1T C1T H1T 125.5 . . ?
N1T C1T C2T 108.9(5) . . ?
C2T C1T H1T 125.5 . . ?
O2 C2 S2 123.5(3) . . ?
O2 C2 C1 117.4(4) . . ?
C1 C2 S2 119.0(3) . . ?
C1T C2T H2T 127.8 . . ?
C1T C2T C3T 104.5(5) . . ?
C3T C2T H2T 127.8 . . ?
O3 C3 S3 123.0(3) . . ?
O3 C3 C4 117.7(4) . . ?
C4 C3 S3 119.4(3) . . ?
N2T C3T C2T 110.8(4) . . ?
N2T C3T H3T 124.6 . . ?
C2T C3T H3T 124.6 . . ?
O4 C4 S4 123.8(3) . . ?
O4 C4 C3 118.2(4) . . ?
C3 C4 S4 118.0(3) . . ?
N3T C4T H4T 125.3 . . ?
N3T C4T C5T 109.3(4) . . ?
C5T C4T H4T 125.3 . . ?
C4T C5T H5T 127.8 . . ?
C4T C5T C6T 104.3(4) . . ?
C6T C5T H5T 127.8 . . ?
N4T C6T C5T 111.2(4) . . ?
N4T C6T H6T 124.4 . . ?
C5T C6T H6T 124.4 . . ?
N5T C7T H7T 126.0 . . ?
N5T C7T C8T 108.0(4) . . ?
C8T C7T H7T 126.0 . . ?
C7T C8T H8T 126.9 . . ?
C7T C8T C9T 106.1(4) . . ?
C9T C8T H8T 126.9 . . ?
N6T C9T C8T 110.3(5) . . ?
N6T C9T H9T 124.8 . . ?
C8T C9T H9T 124.8 . . ?
N7T C10T H10T 125.9 . . ?
N7T C10T C11T 108.2(4) . . ?
C11T C10T H10T 125.9 . . ?
C10T C11T H11T 127.6 . . ?
C10T C11T C12T 104.7(4) . . ?
C12T C11T H11T 127.6 . . ?
N8T C12T C11T 111.5(4) . . ?
N8T C12T H12T 124.2 . . ?
C11T C12T H12T 124.2 . . ?
N9T C13T H13T 125.1 . . ?
C14T C13T N9T 109.9(4) . . ?
C14T C13T H13T 125.1 . . ?
C13T C14T H14T 127.7 . . ?
C13T C14T C15T 104.5(4) . . ?
C15T C14T H14T 127.7 . . ?
N10T C15T C14T 110.9(4) . . ?
N10T C15T H15T 124.5 . . ?
C14T C15T H15T 124.5 . . ?
N11T C16T H16T 125.1 . . ?
N11T C16T C17T 109.8(4) . . ?
C17T C16T H16T 125.1 . . ?
C16T C17T H17T 128.1 . . ?
C16T C17T C18T 103.9(4) . . ?
C18T C17T H17T 128.1 . . ?
N12T C18T C17T 111.4(4) . . ?
N12T C18T H18T 124.3 . . ?
C17T C18T H18T 124.3 . . ?
N13T C19T H19T 125.4 . . ?
N13T C19T C20T 109.2(4) . . ?
C20T C19T H19T 125.4 . . ?
C19T C20T H20T 127.9 . . ?
C19T C20T C21T 104.2(4) . . ?
C21T C20T H20T 127.9 . . ?
N14T C21T C20T 111.1(4) . . ?
N14T C21T H21T 124.4 . . ?
C20T C21T H21T 124.4 . . ?
N15T C22T H22T 125.8 . . ?
N15T C22T C23T 108.4(4) . . ?
C23T C22T H22T 125.8 . . ?
C22T C23T H23T 127.7 . . ?
C22T C23T C24T 104.7(4) . . ?
C24T C23T H23T 127.7 . . ?
N16T C24T C23T 111.0(4) . . ?
N16T C24T H24T 124.5 . . ?
C23T C24T H24T 124.5 . . ?
N17T C25T H25T 125.8 . . ?
N17T C25T C26T 108.4(4) . . ?
C26T C25T H25T 125.8 . . ?
C25T C26T H26T 127.6 . . ?
C25T C26T C27T 104.8(4) . . ?
C27T C26T H26T 127.6 . . ?
N18T C27T C26T 111.2(5) . . ?
N18T C27T H27T 124.4 . . ?
C26T C27T H27T 124.4 . . ?
N19T C28T H28T 125.4 . . ?
N19T C28T C29T 109.2(5) . . ?
C29T C28T H28T 125.4 . . ?
C28T C29T H29T 127.7 . . ?
C28T C29T C30T 104.7(4) . . ?
C30T C29T H29T 127.7 . . ?
N20T C30T C29T 110.9(4) . . ?
N20T C30T H30T 124.5 . . ?
C29T C30T H30T 124.5 . . ?
N21T C31T H31T 125.9 . . ?
N21T C31T C32T 108.2(4) . . ?
C32T C31T H31T 125.9 . . ?
C31T C32T H32T 127.3 . . ?
C31T C32T C33T 105.4(5) . . ?
C33T C32T H32T 127.3 . . ?
N22T C33T C32T 110.3(5) . . ?
N22T C33T H33T 124.8 . . ?
C32T C33T H33T 124.8 . . ?
N23T C34T H34T 125.4 . . ?
N23T C34T C35T 109.2(5) . . ?
C35T C34T H34T 125.4 . . ?
C34T C35T H35T 127.9 . . ?
C34T C35T C36T 104.2(5) . . ?
C36T C35T H35T 127.9 . . ?
N24T C36T C35T 111.1(4) . . ?
N24T C36T H36T 124.4 . . ?
C35T C36T H36T 124.4 . . ?
N1T B1T N5T 111.1(4) . . ?
N1T B1T H1TA 109.1 . . ?
N3T B1T N1T 108.8(4) . . ?
N3T B1T N5T 109.4(4) . . ?
N3T B1T H1TA 109.1 . . ?
N5T B1T H1TA 109.1 . . ?
N7T B2T N9T 108.9(3) . . ?
N7T B2T H2TA 109.2 . . ?
N9T B2T H2TA 109.2 . . ?
N11T B2T N7T 109.9(4) . . ?
N11T B2T N9T 110.5(4) . . ?
N11T B2T H2TA 109.2 . . ?
N13T B3T H3TA 109.7 . . ?
N15T B3T N13T 108.3(3) . . ?
N15T B3T N17T 109.0(4) . . ?
N15T B3T H3TA 109.7 . . ?
N17T B3T N13T 110.3(4) . . ?
N17T B3T H3TA 109.7 . . ?
N19T B4T H4TA 108.8 . . ?
N21T B4T N19T 109.1(4) . . ?
N21T B4T N23T 110.3(4) . . ?
N21T B4T H4TA 108.8 . . ?
N23T B4T N19T 110.9(4) . . ?
N23T B4T H4TA 108.8 . . ?
C1C Co1 C2C 40.9(2) . . ?
C1C Co1 C3C 68.5(2) . . ?
C1C Co1 C4C 68.8(2) . . ?
C1C Co1 C7C 122.9(2) . . ?
C1C Co1 C8C 160.6(2) . . ?
C1C Co1 C9C 155.8(2) . . ?
C2C Co1 C3C 41.0(2) . . ?
C2C Co1 C7C 109.3(2) . . ?
C2C Co1 C8C 126.0(2) . . ?
C2C Co1 C9C 161.9(2) . . ?
C3C Co1 C7C 126.1(2) . . ?
C3C Co1 C8C 111.1(2) . . ?
C3C Co1 C9C 124.6(2) . . ?
C4C Co1 C2C 69.0(2) . . ?
C4C Co1 C3C 40.6(2) . . ?
C4C Co1 C7C 161.4(2) . . ?
C4C Co1 C8C 124.4(2) . . ?
C4C Co1 C9C 106.9(2) . . ?
C5C Co1 C1C 41.0(2) . . ?
C5C Co1 C2C 69.0(2) . . ?
C5C Co1 C3C 68.4(2) . . ?
C5C Co1 C4C 40.8(2) . . ?
C5C Co1 C6C 120.3(2) . . ?
C5C Co1 C7C 157.4(2) . . ?
C5C Co1 C8C 158.2(2) . . ?
C5C Co1 C9C 120.2(2) . . ?
C6C Co1 C1C 105.4(2) . . ?
C6C Co1 C2C 122.1(2) . . ?
C6C Co1 C3C 160.0(2) . . ?
C6C Co1 C4C 156.9(2) . . ?
C6C Co1 C7C 40.10(19) . . ?
C6C Co1 C8C 68.0(2) . . ?
C6C Co1 C9C 68.7(2) . . ?
C7C Co1 C8C 40.52(19) . . ?
C9C Co1 C7C 68.6(2) . . ?
C9C Co1 C8C 40.81(19) . . ?
C10C Co1 C1C 119.1(2) . . ?
C10C Co1 C2C 156.5(2) . . ?
C10C Co1 C3C 158.6(2) . . ?
C10C Co1 C4C 120.6(2) . . ?
C10C Co1 C5C 103.5(2) . . ?
C10C Co1 C6C 41.1(2) . . ?
C10C Co1 C7C 68.6(2) . . ?
C10C Co1 C8C 68.7(2) . . ?
C10C Co1 C9C 41.1(2) . . ?
Co1 C1C H1C 126.5 . . ?
C2C C1C Co1 69.9(3) . . ?
C2C C1C H1C 125.9 . . ?
C2C C1C C5C 108.2(5) . . ?
C5C C1C Co1 69.3(3) . . ?
C5C C1C H1C 125.9 . . ?
Co1 C2C H2C 126.3 . . ?
C1C C2C Co1 69.3(3) . . ?
C1C C2C H2C 126.4 . . ?
C1C C2C C3C 107.1(5) . . ?
C3C C2C Co1 69.5(3) . . ?
C3C C2C H2C 126.4 . . ?
Co1 C3C H3C 126.8 . . ?
C2C C3C Co1 69.5(3) . . ?
C2C C3C H3C 125.7 . . ?
C4C C3C Co1 69.6(3) . . ?
C4C C3C C2C 108.6(5) . . ?
C4C C3C H3C 125.7 . . ?
Co1 C4C H4C 126.5 . . ?
C3C C4C Co1 69.8(3) . . ?
C3C C4C H4C 126.1 . . ?
C3C C4C C5C 107.7(5) . . ?
C5C C4C Co1 69.2(3) . . ?
C5C C4C H4C 126.1 . . ?
Co1 C5C H5C 126.0 . . ?
C1C C5C Co1 69.7(3) . . ?
C1C C5C H5C 125.8 . . ?
C4C C5C Co1 70.1(3) . . ?
C4C C5C C1C 108.3(5) . . ?
C4C C5C H5C 125.8 . . ?
Co1 C6C H6C 126.1 . . ?
C7C C6C Co1 70.9(3) . . ?
C7C C6C H6C 125.6 . . ?
C7C C6C C10C 108.9(4) . . ?
C10C C6C Co1 69.0(3) . . ?
C10C C6C H6C 125.6 . . ?
Co1 C7C H7C 126.7 . . ?
C6C C7C Co1 69.0(3) . . ?
C6C C7C H7C 126.0 . . ?
C6C C7C C8C 108.0(4) . . ?
C8C C7C Co1 69.9(3) . . ?
C8C C7C H7C 126.0 . . ?
Co1 C8C H8C 126.8 . . ?
C7C C8C Co1 69.6(3) . . ?
C7C C8C H8C 126.0 . . ?
C7C C8C C9C 108.0(4) . . ?
C9C C8C Co1 69.1(3) . . ?
C9C C8C H8C 126.0 . . ?
Co1 C9C H9C 126.7 . . ?
C8C C9C Co1 70.0(3) . . ?
C8C C9C H9C 126.3 . . ?
C10C C9C Co1 68.5(3) . . ?
C10C C9C C8C 107.3(4) . . ?
C10C C9C H9C 126.3 . . ?
Co1 C10C H10C 125.1 . . ?
C6C C10C Co1 69.9(3) . . ?
C6C C10C C9C 107.7(4) . . ?
C6C C10C H10C 126.1 . . ?
C9C C10C Co1 70.5(3) . . ?
C9C C10C H10C 126.1 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
N1S C2S C1S 177.3(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
